1 argument 1 = nwxc_mx_nwdft_1ar.nw 2All connections between all procs tested: SUCCESS 3 4 5 6============================== echo of input deck ============================== 7# $Id: nwxc_nwdft_1ar.nw 25441 2014-04-04 04:43:37Z d3y133 $ 8echo 9start nwxc_dat 10 11geometry 12 Ar 0.0 0.0 0.0 13end 14 15# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer, 16# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079. 17basis 18Ar S 19 29505.7740000 -0.0017375 20 4419.2162000 -0.0133381 21 1000.5770000 -0.0667249 22 280.0379800 -0.2298887 23 89.7120820 -0.4735744 24 30.2798780 -0.3599160 25Ar S 26 59.5144060 0.0970257 27 6.3997779 -0.5933987 28 2.4314709 -0.4810805 29Ar S 30 4.1875357 -0.1864000 31 0.5832562 0.6895689 32Ar S 33 0.2071081 1.0000000 34Ar P 35 313.0217600 0.0106753 36 73.4872310 0.0763095 37 22.8979880 0.2751270 38 7.9322148 0.5040719 39 2.7702696 0.3346271 40Ar P 41 1.3318953 0.2877000 42 0.4618615 0.5447527 43Ar P 44 0.1502194 1.0000000 45Ar D 46 0.8500000 1.0000000 47end 48 49# LDA exchange 50 51set "dft:weight derivatives" T 52set "dft:pstat" T 53dft 54 vectors input atomic 55 xc new maxima slater 56end 57task dft energy 58 59# GGA exchange 60 61dft 62 vectors input atomic 63 xc new maxima becke86b 64end 65task dft energy 66 67dft 68 vectors input atomic 69 xc new maxima becke88 70end 71task dft energy 72 73dft 74 vectors input atomic 75 xc new maxima xbecke97 76end 77task dft energy 78 79dft 80 vectors input atomic 81 xc new maxima xbecke97-1 82end 83task dft energy 84 85#dft 86# vectors input atomic 87# xc new maxima xbecke97-2 88#end 89#task dft energy 90 91#dft 92# vectors input atomic 93# xc new maxima xbecke97-3 94#end 95#task dft energy 96 97#dft 98# vectors input atomic 99# xc new maxima xbecke97-d 100#end 101#task dft energy 102 103#dft 104# vectors input atomic 105# xc new maxima xbecke97gga1 106#end 107#task dft energy 108 109#dft 110# vectors input atomic 111# xc new maxima xbecke98 112#end 113#task dft energy 114 115dft 116 vectors input atomic 117 xc new maxima mpw91 118end 119task dft energy 120 121dft 122 vectors input atomic 123 xc new maxima optx 124end 125task dft energy 126 127dft 128 vectors input atomic 129 xc new maxima xperdew91 130end 131task dft energy 132 133dft 134 vectors input atomic 135 xc new maxima xpw6b95 136end 137task dft energy 138 139dft 140 vectors input atomic 141 xc new maxima xpwb6k 142end 143task dft energy 144 145dft 146 direct 147 vectors input atomic 148 xc new maxima xbnl07 149# cam 0.5 cam_alpha 0.0 cam_beta 1.0 150end 151task dft energy 152 153dft 154 direct 155 vectors input atomic 156 xc new maxima xcamb88 157# cam 0.33 cam_alpha 0.19 cam_beta 0.46 158end 159task dft energy 160 161dft 162 direct 163 vectors input atomic 164 xc new maxima xcamlsd 165# cam 0.3 cam_alpha 0.5 cam_beta 0.5 166end 167task dft energy 168 169#set dft:cam_exch F 170set dft:direct F 171#unset int:cando_txs 172 173dft 174 vectors input atomic 175 xc new maxima xft97 176end 177task dft energy 178 179dft 180 vectors input atomic 181 xc new maxima gill96 182end 183task dft energy 184 185dft 186 vectors input atomic 187 xc new maxima xpbe96 188end 189task dft energy 190 191dft 192 vectors input atomic 193 xc new maxima xsogga 194end 195task dft energy 196 197dft 198 vectors input atomic 199 xc new maxima xsogga11 200end 201task dft energy 202 203dft 204 vectors input atomic 205 xc new maxima xsogga11-x 206end 207task dft energy 208 209dft 210 vectors input atomic 211 xc new maxima xrevpbe 212end 213task dft energy 214 215dft 216 vectors input atomic 217 xc new maxima xrpbe 218end 219task dft energy 220 221dft 222 vectors input atomic 223 xc new maxima xpkzb99 224end 225task dft energy 226 227dft 228 vectors input atomic 229 xc new maxima xtpss03 230end 231task dft energy 232 233dft 234 vectors input atomic 235 xc new maxima xm05 236end 237task dft energy 238 239dft 240 vectors input atomic 241 xc new maxima xm05-2x 242end 243task dft energy 244 245dft 246 vectors input atomic 247 xc new maxima xm06 248end 249task dft energy 250 251dft 252 vectors input atomic 253 xc new maxima xm06-l 254end 255task dft energy 256 257dft 258 vectors input atomic 259 xc new maxima xm06-2x 260end 261task dft energy 262 263dft 264 vectors input atomic 265 xc new maxima xm06-hf 266end 267task dft energy 268 269dft 270 vectors input atomic 271 xc new maxima xm08-hx 272end 273task dft energy 274 275dft 276 vectors input atomic 277 xc new maxima xm08-so 278end 279task dft energy 280 281dft 282 vectors input atomic 283 xc new maxima xm11-l 284end 285task dft energy 286 287dft 288 direct 289 vectors input atomic 290 xc new maxima xm11 291end 292task dft energy 293 294dft 295 direct 296 vectors input atomic 297 xc new maxima xwpbe 1.00 hfexch 1.00 298# cam 0.3 cam_alpha 0.00 cam_beta 1.00 299end 300task dft energy 301 302#set dft:cam_exch F 303set dft:direct F 304#unset int:cando_txs 305 306# meta-GGA exchange 307 308dft 309 vectors input atomic 310 xc new maxima xvs98 311end 312task dft energy 313 314# Hartree-Fock exchange + VNW_X correlation 315 316dft 317 vectors input atomic 318 xc new maxima hfexch vwn_1 319end 320task dft energy 321 322dft 323 vectors input atomic 324 xc new maxima hfexch vwn_1_rpa 325end 326task dft energy 327 328dft 329 vectors input atomic 330 xc new maxima hfexch vwn_2 331end 332task dft energy 333 334dft 335 vectors input atomic 336 xc new maxima hfexch vwn_3 337end 338task dft energy 339 340dft 341 vectors input atomic 342 xc new maxima hfexch vwn_4 343end 344task dft energy 345 346dft 347 vectors input atomic 348 xc new maxima hfexch vwn_5 349end 350task dft energy 351 352# Hartree-Fock exchange + LDA(PW91) correlation 353 354dft 355 vectors input atomic 356 xc new maxima hfexch pw91lda 357end 358task dft energy 359 360# Hartree-Fock exchange + GGA correlation 361 362dft 363 vectors input atomic 364 xc new maxima hfexch cbecke97 365end 366task dft energy 367 368dft 369 vectors input atomic 370 xc new maxima hfexch cbecke97-1 371end 372task dft energy 373 374#dft 375# vectors input atomic 376# xc new maxima hfexch cbecke97-2 377#end 378#task dft energy 379 380#dft 381# vectors input atomic 382# xc new maxima hfexch cbecke97-3 383#end 384#task dft energy 385 386#dft 387# vectors input atomic 388# xc new maxima hfexch cbecke97-d 389#end 390#task dft energy 391 392#dft 393# vectors input atomic 394# xc new maxima hfexch cbecke97gga1 395#end 396#task dft energy 397 398#dft 399# vectors input atomic 400# xc new maxima hfexch cbecke98 401#end 402#task dft energy 403 404dft 405 vectors input atomic 406 xc new maxima hfexch lyp 407end 408task dft energy 409 410dft 411 vectors input atomic 412 xc new maxima hfexch perdew81 413end 414task dft energy 415 416dft 417 vectors input atomic 418 xc new maxima hfexch perdew86 419end 420task dft energy 421 422dft 423 vectors input atomic 424 xc new maxima hfexch perdew91 425end 426task dft energy 427 428dft 429 vectors input atomic 430 xc new maxima hfexch op 431end 432task dft energy 433 434dft 435 vectors input atomic 436 xc new maxima hfexch optc 437end 438task dft energy 439 440#dft 441# vectors input atomic 442# xc new maxima hfexch cft97 443#end 444#task dft energy 445 446dft 447 vectors input atomic 448 xc new maxima hfexch cpbe96 449end 450task dft energy 451 452dft 453 vectors input atomic 454 xc new maxima hfexch cpkzb99 455end 456task dft energy 457 458dft 459 vectors input atomic 460 xc new maxima hfexch csogga11 461end 462task dft energy 463 464dft 465 vectors input atomic 466 xc new maxima hfexch csogga11-x 467end 468task dft energy 469 470dft 471 vectors input atomic 472 xc new maxima hfexch ctpss03 473end 474task dft energy 475 476dft 477 vectors input atomic 478 xc new maxima hfexch cm05 479end 480task dft energy 481 482dft 483 vectors input atomic 484 xc new maxima hfexch cm05-2x 485end 486task dft energy 487 488dft 489 vectors input atomic 490 xc new maxima hfexch cm06 491end 492task dft energy 493 494dft 495 vectors input atomic 496 xc new maxima hfexch cm06-l 497end 498task dft energy 499 500dft 501 vectors input atomic 502 xc new maxima hfexch cm06-2x 503end 504task dft energy 505 506dft 507 vectors input atomic 508 xc new maxima hfexch cm06-hf 509end 510task dft energy 511 512dft 513 vectors input atomic 514 xc new maxima hfexch cm08-hx 515end 516task dft energy 517 518dft 519 vectors input atomic 520 xc new maxima hfexch cm08-so 521end 522task dft energy 523 524dft 525 vectors input atomic 526 xc new maxima hfexch cm11 527end 528task dft energy 529 530dft 531 vectors input atomic 532 xc new maxima hfexch cm11-l 533end 534task dft energy 535 536# Hartree-Fock exchange + meta-GGA correlation 537 538dft 539 vectors input atomic 540 xc new maxima hfexch bc95 541end 542task dft energy 543 544dft 545 vectors input atomic 546 xc new maxima hfexch cpw6b95 547end 548task dft energy 549 550dft 551 vectors input atomic 552 xc new maxima hfexch cpwb6k 553end 554task dft energy 555 556dft 557 vectors input atomic 558 xc new maxima hfexch cvs98 559end 560task dft energy 561 562# GGA exchange + GGA correlation 563 564# GGA exchange-correlation 565 566dft 567 vectors input atomic 568 xc new maxima acm 569end 570task dft energy 571 572dft 573 vectors input atomic 574 xc new maxima b1b95 575end 576task dft energy 577 578dft 579 vectors input atomic 580 xc new maxima b2plyp 581end 582task dft energy 583 584dft 585 vectors input atomic 586 xc new maxima b3lyp 587end 588task dft energy 589 590dft 591 vectors input atomic 592 xc new maxima b3p86 593end 594task dft energy 595 596dft 597 vectors input atomic 598 xc new maxima b3pw91 599end 600task dft energy 601 602dft 603 vectors input atomic 604 xc new maxima becke97 605end 606task dft energy 607 608dft 609 vectors input atomic 610 xc new maxima becke97-1 611end 612task dft energy 613 614dft 615 vectors input atomic 616 xc new maxima becke97-2 617end 618task dft energy 619 620dft 621 vectors input atomic 622 xc new maxima becke97-3 623end 624task dft energy 625 626dft 627 vectors input atomic 628 xc new maxima becke97-d 629end 630task dft energy 631 632dft 633 vectors input atomic 634 xc new maxima becke97gga1 635end 636task dft energy 637 638dft 639 vectors input atomic 640 xc new maxima becke98 641end 642task dft energy 643 644dft 645 vectors input atomic 646 xc new maxima bb1k 647end 648task dft energy 649 650dft 651 vectors input atomic 652 xc new maxima beckehandh 653end 654task dft energy 655 656dft 657 vectors input atomic 658 xc new maxima bhlyp 659end 660task dft energy 661 662dft 663 vectors input atomic 664 xc new maxima bop 665end 666task dft energy 667 668dft 669 vectors input atomic 670 xc new maxima mpw1k 671end 672task dft energy 673 674dft 675 vectors input atomic 676 xc new maxima mpw1b95 677end 678task dft energy 679 680dft 681 vectors input atomic 682 xc new maxima mpwb1k 683end 684task dft energy 685 686dft 687 vectors input atomic 688 xc new maxima optx optc 689end 690task dft energy 691 692dft 693 vectors input atomic 694 xc new maxima pbe96 695end 696task dft energy 697 698dft 699 vectors input atomic 700 xc new maxima revpbe 701end 702task dft energy 703 704dft 705 vectors input atomic 706 xc new maxima rpbe 707end 708task dft energy 709 710dft 711 vectors input atomic 712 xc new maxima pbeop 713end 714task dft energy 715 716dft 717 vectors input atomic 718 xc new maxima pw6b95 719end 720task dft energy 721 722dft 723 vectors input atomic 724 xc new maxima pwb6k 725end 726task dft energy 727 728dft 729 vectors input atomic 730 xc new maxima dldf 731end 732task dft energy 733 734#dft 735# vectors input atomic 736# xc new maxima ft97 737#end 738#task dft energy 739 740dft 741 vectors input atomic 742 xc new maxima hcth 743end 744task dft energy 745 746dft 747 vectors input atomic 748 xc new maxima hcth120 749end 750task dft energy 751 752dft 753 vectors input atomic 754 xc new maxima hcth147 755end 756task dft energy 757 758dft 759 vectors input atomic 760 xc new maxima hcth407 761end 762task dft energy 763 764dft 765 vectors input atomic 766 xc new maxima hcth407p 767end 768task dft energy 769 770dft 771 vectors input atomic 772 xc new maxima hcthp14 773end 774task dft energy 775 776dft 777 vectors input atomic 778 xc new maxima pkzb99 779end 780task dft energy 781 782dft 783 vectors input atomic 784 xc new maxima tpss03 785end 786task dft energy 787 788dft 789 vectors input atomic 790 xc new maxima xctpssh 791end 792task dft energy 793 794dft 795 vectors input atomic 796 xc new maxima kt1 797end 798task dft energy 799 800dft 801 vectors input atomic 802 xc new maxima kt2 803end 804task dft energy 805 806dft 807 vectors input atomic 808 xc new maxima m05 809end 810task dft energy 811 812dft 813 vectors input atomic 814 xc new maxima m05-2x 815end 816task dft energy 817 818dft 819 vectors input atomic 820 xc new maxima m06 821end 822task dft energy 823 824dft 825 vectors input atomic 826 xc new maxima m06-l 827end 828task dft energy 829 830dft 831 vectors input atomic 832 xc new maxima m06-2x 833end 834task dft energy 835 836dft 837 vectors input atomic 838 xc new maxima m06-hf 839end 840task dft energy 841 842dft 843 vectors input atomic 844 xc new maxima m08-hx 845end 846task dft energy 847 848dft 849 vectors input atomic 850 xc new maxima m08-so 851end 852task dft energy 853 854dft 855 vectors input atomic 856 xc new maxima m11-l 857end 858task dft energy 859 860dft 861 direct 862 vectors input atomic 863 xc new maxima m11 864end 865task dft energy 866 867#set dft:cam_exch F 868set dft:direct F 869#unset int:cando_txs 870 871dft 872 vectors input atomic 873 xc new maxima s12g 874end 875task dft energy 876 877dft 878 vectors input atomic 879 xc new maxima s12h 880end 881task dft energy 882 883dft 884 vectors input atomic 885 xc new maxima sogga 886end 887task dft energy 888 889dft 890 vectors input atomic 891 xc new maxima sogga11 892end 893task dft energy 894 895dft 896 vectors input atomic 897 xc new maxima sogga11-x 898end 899task dft energy 900 901dft 902 vectors input atomic 903 xc new maxima ssb-d 904end 905task dft energy 906 907dft 908 direct 909 vectors input atomic 910 xc new maxima hse03 911end 912task dft energy 913 914dft 915 direct 916 vectors input atomic 917 xc new maxima cam-s12g 918end 919task dft energy 920 921dft 922 direct 923 vectors input atomic 924 xc new maxima cam-s12h 925end 926task dft energy 927 928#set dft:cam_exch F 929set dft:direct F 930#unset int:cando_txs 931================================================================================ 932 933 934 935 936 937 938 Northwest Computational Chemistry Package (NWChem) 6.3 939 ------------------------------------------------------ 940 941 942 Environmental Molecular Sciences Laboratory 943 Pacific Northwest National Laboratory 944 Richland, WA 99352 945 946 Copyright (c) 1994-2013 947 Pacific Northwest National Laboratory 948 Battelle Memorial Institute 949 950 NWChem is an open-source computational chemistry package 951 distributed under the terms of the 952 Educational Community License (ECL) 2.0 953 A copy of the license is included with this distribution 954 in the LICENSE.TXT file 955 956 ACKNOWLEDGMENT 957 -------------- 958 959 This software and its documentation were developed at the 960 EMSL at Pacific Northwest National Laboratory, a multiprogram 961 national laboratory, operated for the U.S. Department of Energy 962 by Battelle under Contract Number DE-AC05-76RL01830. Support 963 for this work was provided by the Department of Energy Office 964 of Biological and Environmental Research, Office of Basic 965 Energy Sciences, and the Office of Advanced Scientific Computing. 966 967 968 Job information 969 --------------- 970 971 hostname = arcen 972 program = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../bin/LINUX64/nwchem 973 date = Thu May 21 17:47:12 2015 974 975 compiled = Thu_May_21_17:06:25_2015 976 source = /home/d3y133/nwchem-dev/nwchem-trunk-multivar 977 nwchem branch = Development 978 nwchem revision = 23985 979 ga revision = 10292 980 input = nwxc_mx_nwdft_1ar.nw 981 prefix = nwxc_dat. 982 data base = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.db 983 status = startup 984 nproc = 4 985 time left = -1s 986 987 988 989 Memory information 990 ------------------ 991 992 heap = 13107201 doubles = 100.0 Mbytes 993 stack = 13107201 doubles = 100.0 Mbytes 994 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 995 total = 52428802 doubles = 400.0 Mbytes 996 verify = yes 997 hardfail = no 998 999 1000 Directory information 1001 --------------------- 1002 1003 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir 1004 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir 1005 1006 1007 1008 1009 NWChem Input Module 1010 ------------------- 1011 1012 1013 1014 Scaling coordinates for geometry "geometry" by 1.889725989 1015 (inverse scale = 0.529177249) 1016 1017 1018 1019 Geometry "geometry" -> "" 1020 ------------------------- 1021 1022 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1023 1024 No. Tag Charge X Y Z 1025 ---- ---------------- ---------- -------------- -------------- -------------- 1026 1 Ar 18.0000 0.00000000 0.00000000 0.00000000 1027 1028 Atomic Mass 1029 ----------- 1030 1031 Ar 39.962400 1032 1033 1034 Effective nuclear repulsion energy (a.u.) 0.0000000000 1035 1036 Nuclear Dipole moment (a.u.) 1037 ---------------------------- 1038 X Y Z 1039 ---------------- ---------------- ---------------- 1040 0.0000000000 0.0000000000 0.0000000000 1041 1042 1043 XYZ format geometry 1044 ------------------- 1045 1 1046 geometry 1047 Ar 0.00000000 0.00000000 0.00000000 1048 1049 library name resolved from: environment 1050 library file name is: < 1051 /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../src/basis/libraries/> 1052 1053 Basis "ao basis" -> "" (cartesian) 1054 ----- 1055 Ar (Argon) 1056 ---------- 1057 Exponent Coefficients 1058 -------------- --------------------------------------------------------- 1059 1 S 2.95057740E+04 -0.001737 1060 1 S 4.41921620E+03 -0.013338 1061 1 S 1.00057700E+03 -0.066725 1062 1 S 2.80037980E+02 -0.229889 1063 1 S 8.97120820E+01 -0.473574 1064 1 S 3.02798780E+01 -0.359916 1065 1066 2 S 5.95144060E+01 0.097026 1067 2 S 6.39977790E+00 -0.593399 1068 2 S 2.43147090E+00 -0.481080 1069 1070 3 S 4.18753570E+00 -0.186400 1071 3 S 5.83256200E-01 0.689569 1072 1073 4 S 2.07108100E-01 1.000000 1074 1075 5 P 3.13021760E+02 0.010675 1076 5 P 7.34872310E+01 0.076310 1077 5 P 2.28979880E+01 0.275127 1078 5 P 7.93221480E+00 0.504072 1079 5 P 2.77026960E+00 0.334627 1080 1081 6 P 1.33189530E+00 0.287700 1082 6 P 4.61861500E-01 0.544753 1083 1084 7 P 1.50219400E-01 1.000000 1085 1086 8 D 8.50000000E-01 1.000000 1087 1088 1089 1090 Summary of "ao basis" -> "" (cartesian) 1091 ------------------------------------------------------------------------------ 1092 Tag Description Shells Functions and Types 1093 ---------------- ------------------------------ ------ --------------------- 1094 Ar user specified 8 19 4s3p1d 1095 1096 1097 1098 NWChem DFT Module 1099 ----------------- 1100 1101 1102 1103 1104 Summary of "ao basis" -> "ao basis" (cartesian) 1105 ------------------------------------------------------------------------------ 1106 Tag Description Shells Functions and Types 1107 ---------------- ------------------------------ ------ --------------------- 1108 Ar user specified 8 19 4s3p1d 1109 1110 1111 Caching 1-el integrals 1112 1113 General Information 1114 ------------------- 1115 SCF calculation type: DFT 1116 Wavefunction type: closed shell. 1117 No. of atoms : 1 1118 No. of electrons : 18 1119 Alpha electrons : 9 1120 Beta electrons : 9 1121 Charge : 0 1122 Spin multiplicity: 1 1123 Use of symmetry is: off; symmetry adaption is: off 1124 Maximum number of iterations: 30 1125 AO basis - number of functions: 19 1126 number of shells: 8 1127 Convergence on energy requested: 1.00D-06 1128 Convergence on density requested: 1.00D-05 1129 Convergence on gradient requested: 5.00D-04 1130 1131 XC Information 1132 -------------- 1133 Slater Exchange Functional 1.000 local 1134 VWN V Correlation Functional 1.000 local 1135 1136 Grid Information 1137 ---------------- 1138 Grid used for XC integration: medium 1139 Radial quadrature: Mura-Knowles 1140 Angular quadrature: Lebedev. 1141 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1142 --- ---------- --------- --------- --------- 1143 Ar 1.00 88 4.0 590 1144 Grid pruning is: on 1145 Number of quadrature shells: 88 1146 Spatial weights used: Erf1 1147 1148 Convergence Information 1149 ----------------------- 1150 Convergence aids based upon iterative change in 1151 total energy or number of iterations. 1152 Levelshifting, if invoked, occurs when the 1153 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1154 DIIS, if invoked, will attempt to extrapolate 1155 using up to (NFOCK): 10 stored Fock matrices. 1156 1157 Damping( 0%) Levelshifting(0.5) DIIS 1158 --------------- ------------------- --------------- 1159 dE on: start ASAP start 1160 dE off: 2 iters 30 iters 30 iters 1161 1162 1163 Screening Tolerance Information 1164 ------------------------------- 1165 Density screening/tol_rho: 1.00D-10 1166 AO Gaussian exp screening on grid/accAOfunc: 14 1167 CD Gaussian exp screening on grid/accCDfunc: 20 1168 XC Gaussian exp screening on grid/accXCfunc: 20 1169 Schwarz screening/accCoul: 1.00D-08 1170 1171 ================================== 1172 === Current Density Functional === 1173 ================================== 1174 1175 1.00000000 Slater Exchange (JC Slater, Phys.Rev. 81, 385 (1951) doi:10.1103/PhysRev.81.385) 1176 1177 Superposition of Atomic Density Guess 1178 ------------------------------------- 1179 1180 Sum of atomic energies: -526.71772032 1181 1182 Non-variational initial energy 1183 ------------------------------ 1184 1185 Total energy = -526.717720 1186 1-e energy = -727.986939 1187 2-e energy = 201.269218 1188 HOMO = -0.592639 1189 LUMO = 0.610043 1190 1191 Time after variat. SCF: 0.1 1192 Time prior to 1st pass: 0.1 1193 1194 #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% 1195 1196 1197 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 1198 Record size in doubles = 65536 No. of integs per rec = 43688 1199 Max. records in memory = 2 Max. records in file = 47499998 1200 No. of bits per label = 8 No. of bits per value = 64 1201 1202 1203File balance: exchanges= 0 moved= 0 time= 0.0 1204 1205 1206 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 1207 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1208 Max. records in memory = 6 Max. recs in file = 253312716 1209 1210 1211 Memory utilization after 1st SCF pass: 1212 Heap Space remaining (MW): 12.90 12899989 1213 Stack Space remaining (MW): 13.11 13107002 1214 1215 convergence iter energy DeltaE RMS-Dens Diis-err time 1216 ---------------- ----- ----------------- --------- --------- --------- ------ 1217 d= 0,ls=0.0,diis 1 -524.4337491099 -5.24D+02 1.17D-02 4.90D-01 0.1 1218 d= 0,ls=0.0,diis 2 -524.4402281655 -6.48D-03 6.14D-03 6.52D-03 0.1 1219 d= 0,ls=0.0,diis 3 -524.4403897415 -1.62D-04 2.93D-03 2.97D-03 0.1 1220 d= 0,ls=0.0,diis 4 -524.4407604950 -3.71D-04 1.67D-04 1.03D-05 0.1 1221 d= 0,ls=0.0,diis 5 -524.4407618957 -1.40D-06 2.31D-07 1.37D-11 0.1 1222 d= 0,ls=0.0,diis 6 -524.4407618958 -2.73D-12 1.29D-08 6.84D-14 0.1 1223 1224 1225 Total DFT energy = -524.440761895750 1226 One electron energy = -727.546115611780 1227 Coulomb energy = 230.865368079937 1228 Exchange-Corr. energy = -27.760014363907 1229 Nuclear repulsion energy = 0.000000000000 1230 1231 Numeric. integr. density = 18.000000122826 1232 1233 Total iterative time = 0.1s 1234 1235 1236 1237 DFT Final Molecular Orbital Analysis 1238 ------------------------------------ 1239 1240 Vector 1 Occ=2.000000D+00 E=-1.137218D+02 1241 MO Center= 7.6D-19, -1.7D-19, -1.4D-18, r^2= 2.8D-03 1242 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1243 ----- ------------ --------------- ----- ------------ --------------- 1244 1 0.995723 1 Ar s 1245 1246 Vector 2 Occ=2.000000D+00 E=-1.072808D+01 1247 MO Center= 8.8D-18, 6.1D-17, -2.6D-17, r^2= 5.8D-02 1248 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1249 ----- ------------ --------------- ----- ------------ --------------- 1250 2 1.041348 1 Ar s 1 -0.310930 1 Ar s 1251 1252 Vector 3 Occ=2.000000D+00 E=-8.381417D+00 1253 MO Center= 7.2D-18, 3.4D-17, -1.2D-17, r^2= 5.0D-02 1254 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1255 ----- ------------ --------------- ----- ------------ --------------- 1256 7 0.881145 1 Ar pz 6 0.444979 1 Ar py 1257 1258 Vector 4 Occ=2.000000D+00 E=-8.381417D+00 1259 MO Center= 3.3D-17, -7.7D-18, 1.6D-17, r^2= 5.0D-02 1260 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1261 ----- ------------ --------------- ----- ------------ --------------- 1262 5 0.796093 1 Ar px 6 -0.481535 1 Ar py 1263 7 0.350599 1 Ar pz 1264 1265 Vector 5 Occ=2.000000D+00 E=-8.381417D+00 1266 MO Center= -2.6D-17, -3.1D-17, 1.5D-17, r^2= 5.0D-02 1267 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1268 ----- ------------ --------------- ----- ------------ --------------- 1269 6 0.747448 1 Ar py 5 0.583659 1 Ar px 1270 7 -0.298703 1 Ar pz 1271 1272 Vector 6 Occ=2.000000D+00 E=-8.289619D-01 1273 MO Center= 3.1D-18, 1.2D-16, -1.4D-16, r^2= 6.6D-01 1274 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1275 ----- ------------ --------------- ----- ------------ --------------- 1276 3 0.650454 1 Ar s 4 0.462747 1 Ar s 1277 2 0.404366 1 Ar s 1278 1279 Vector 7 Occ=2.000000D+00 E=-3.304175D-01 1280 MO Center= 1.1D-16, 3.1D-17, -1.6D-16, r^2= 9.5D-01 1281 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1282 ----- ------------ --------------- ----- ------------ --------------- 1283 8 0.800128 1 Ar px 11 0.344125 1 Ar px 1284 5 -0.316675 1 Ar px 1285 1286 Vector 8 Occ=2.000000D+00 E=-3.304175D-01 1287 MO Center= 1.3D-16, -8.8D-17, -2.7D-17, r^2= 9.5D-01 1288 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1289 ----- ------------ --------------- ----- ------------ --------------- 1290 10 0.584039 1 Ar pz 9 0.548169 1 Ar py 1291 13 0.251188 1 Ar pz 12 0.235760 1 Ar py 1292 7 -0.231151 1 Ar pz 6 -0.216954 1 Ar py 1293 1294 Vector 9 Occ=2.000000D+00 E=-3.304175D-01 1295 MO Center= -2.4D-18, -1.4D-16, 9.4D-17, r^2= 9.5D-01 1296 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1297 ----- ------------ --------------- ----- ------------ --------------- 1298 9 0.588228 1 Ar py 10 -0.547395 1 Ar pz 1299 12 0.252989 1 Ar py 13 -0.235428 1 Ar pz 1300 6 -0.232809 1 Ar py 7 0.216648 1 Ar pz 1301 1302 Vector 10 Occ=0.000000D+00 E= 4.250899D-01 1303 MO Center= -1.8D-16, -4.6D-16, -7.8D-17, r^2= 2.5D+00 1304 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1305 ----- ------------ --------------- ----- ------------ --------------- 1306 12 1.155327 1 Ar py 9 -1.024223 1 Ar py 1307 11 0.338650 1 Ar px 8 -0.300221 1 Ar px 1308 6 0.290066 1 Ar py 1309 1310 Vector 11 Occ=0.000000D+00 E= 4.250899D-01 1311 MO Center= -6.1D-16, 1.5D-16, 3.3D-16, r^2= 2.5D+00 1312 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1313 ----- ------------ --------------- ----- ------------ --------------- 1314 11 1.082387 1 Ar px 8 -0.959560 1 Ar px 1315 13 -0.459240 1 Ar pz 10 0.407126 1 Ar pz 1316 12 -0.277505 1 Ar py 5 0.271753 1 Ar px 1317 9 0.246015 1 Ar py 1318 1319 Vector 12 Occ=0.000000D+00 E= 4.250899D-01 1320 MO Center= -3.8D-16, 1.3D-16, -9.3D-16, r^2= 2.5D+00 1321 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1322 ----- ------------ --------------- ----- ------------ --------------- 1323 13 1.112908 1 Ar pz 10 -0.986617 1 Ar pz 1324 11 0.416205 1 Ar px 8 -0.368974 1 Ar px 1325 7 0.279416 1 Ar pz 12 -0.218363 1 Ar py 1326 9 0.193583 1 Ar py 1327 1328 Vector 13 Occ=0.000000D+00 E= 5.279256D-01 1329 MO Center= 1.0D-15, 4.3D-16, 6.6D-16, r^2= 1.7D+00 1330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1331 ----- ------------ --------------- ----- ------------ --------------- 1332 4 1.954913 1 Ar s 3 -1.336068 1 Ar s 1333 14 -0.255494 1 Ar dxx 17 -0.255494 1 Ar dyy 1334 19 -0.255494 1 Ar dzz 1335 1336 Vector 14 Occ=0.000000D+00 E= 9.055725D-01 1337 MO Center= 9.5D-17, -1.2D-16, -1.2D-16, r^2= 5.8D-01 1338 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1339 ----- ------------ --------------- ----- ------------ --------------- 1340 17 0.979622 1 Ar dyy 19 -0.653822 1 Ar dzz 1341 14 -0.325801 1 Ar dxx 1342 1343 Vector 15 Occ=0.000000D+00 E= 9.055725D-01 1344 MO Center= 3.7D-17, -3.1D-18, 8.8D-17, r^2= 5.8D-01 1345 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1346 ----- ------------ --------------- ----- ------------ --------------- 1347 14 0.944387 1 Ar dxx 19 -0.756046 1 Ar dzz 1348 17 -0.188341 1 Ar dyy 1349 1350 Vector 16 Occ=0.000000D+00 E= 9.055725D-01 1351 MO Center= -5.9D-18, -6.2D-17, 1.9D-17, r^2= 5.8D-01 1352 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1353 ----- ------------ --------------- ----- ------------ --------------- 1354 15 1.364789 1 Ar dxy 18 -0.814179 1 Ar dyz 1355 16 -0.688608 1 Ar dxz 1356 1357 Vector 17 Occ=0.000000D+00 E= 9.055725D-01 1358 MO Center= 2.3D-17, 1.6D-16, 4.3D-17, r^2= 5.8D-01 1359 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1360 ----- ------------ --------------- ----- ------------ --------------- 1361 18 1.480681 1 Ar dyz 15 0.892227 1 Ar dxy 1362 1363 Vector 18 Occ=0.000000D+00 E= 9.055725D-01 1364 MO Center= 2.2D-16, -4.1D-17, 3.4D-17, r^2= 5.8D-01 1365 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1366 ----- ------------ --------------- ----- ------------ --------------- 1367 16 1.588059 1 Ar dxz 15 0.579840 1 Ar dxy 1368 18 -0.371272 1 Ar dyz 1369 1370 Vector 19 Occ=0.000000D+00 E= 4.180570D+00 1371 MO Center= -6.1D-17, -4.6D-19, -6.0D-18, r^2= 6.5D-01 1372 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1373 ----- ------------ --------------- ----- ------------ --------------- 1374 3 3.825531 1 Ar s 14 -2.025082 1 Ar dxx 1375 17 -2.025082 1 Ar dyy 19 -2.025082 1 Ar dzz 1376 4 0.915113 1 Ar s 2 0.682715 1 Ar s 1377 1 -0.198954 1 Ar s 1378 1379 1380 Parallel integral file used 4 records with 0 large values 1381 1382 ----------------------- 1383 Performance information 1384 ----------------------- 1385 1386 Timer overhead = 6.00D-07 seconds/call 1387 1388 Nr. of calls CPU time (s) Wall time (s) GFlops 1389 --------------- ------------------- ------------------------------ ------------------- 1390Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 1391dft: 1-e 6 6 6 2.00E-3 2.00E-3 2.00E-3 3.18E-4 3.21E-4 3.23E-4 5.38E-5 0.0 0.0 0.0 1392dft: gues 1 1 1 2.10E-2 2.40E-2 2.90E-2 3.42E-2 3.42E-2 3.42E-2 3.42E-2 0.0 0.0 0.0 1393dft: xc 6 6 6 4.80E-2 4.90E-2 5.00E-2 5.41E-2 5.41E-2 5.41E-2 9.02E-3 0.0 0.0 0.0 1394dft:xcrho 48 57 60 7.00E-3 7.50E-3 8.00E-3 7.80E-3 8.04E-3 8.34E-3 1.39E-4 0.0 0.0 0.0 1395dft:tabcd 48 57 60 4.00E-3 5.25E-3 7.00E-3 5.11E-3 5.32E-3 5.51E-3 9.19E-5 0.0 0.0 0.0 1396dft:ebf 48 57 60 4.00E-3 6.00E-3 8.00E-3 7.09E-3 7.30E-3 7.49E-3 1.25E-4 0.0 0.0 0.0 1397dft:excf 48 57 60 0.0 2.00E-3 5.00E-3 2.12E-3 2.18E-3 2.32E-3 3.86E-5 0.0 0.0 0.0 1398dft:diag 7 7 7 0.0 0.0 0.0 4.86E-4 4.87E-4 4.87E-4 6.96E-5 0.0 0.0 0.0 1399dft:vcoul 6 6 6 0.0 0.0 0.0 4.72E-5 4.79E-5 4.82E-5 8.03E-6 0.0 0.0 0.0 1400dft:bld12 6 6 6 0.0 0.0 0.0 6.20E-4 6.21E-4 6.23E-4 1.04E-4 0.0 0.0 0.0 1401dft:diis 6 6 6 2.00E-3 2.50E-3 3.00E-3 2.29E-3 2.30E-3 2.30E-3 3.83E-4 0.0 0.0 0.0 1402dft:fockb 6 6 6 5.00E-2 5.10E-2 5.20E-2 5.47E-2 5.47E-2 5.47E-2 9.12E-3 0.0 0.0 0.0 1403dft:dgemm 49 49 49 2.00E-3 2.00E-3 2.00E-3 1.40E-3 1.45E-3 1.47E-3 3.00E-5 0.0 0.0 0.0 1404dft:scfen 1 1 1 1.00E-3 1.75E-3 3.00E-3 3.76E-3 3.76E-3 3.76E-3 3.76E-3 0.0 0.0 0.0 1405dft:scf 1 1 1 7.90E-2 8.15E-2 8.50E-2 9.89E-2 9.89E-2 9.89E-2 9.89E-2 0.0 0.0 0.0 1406dft:total 1 1 1 9.20E-2 9.45E-2 9.60E-2 0.12 0.12 0.12 0.12 0.0 0.0 0.0 1407 1408 The average no. of pstat calls per process was 3.24D+02 1409 with a timing overhead of 1.94D-04s 1410 1411 1412 Task times cpu: 0.1s wall: 0.1s 1413 1414 1415 NWChem Input Module 1416 ------------------- 1417 1418 1419 1420 NWChem DFT Module 1421 ----------------- 1422 1423 1424 1425 1426 Summary of "ao basis" -> "ao basis" (cartesian) 1427 ------------------------------------------------------------------------------ 1428 Tag Description Shells Functions and Types 1429 ---------------- ------------------------------ ------ --------------------- 1430 Ar user specified 8 19 4s3p1d 1431 1432 1433 Caching 1-el integrals 1434 1435 General Information 1436 ------------------- 1437 SCF calculation type: DFT 1438 Wavefunction type: closed shell. 1439 No. of atoms : 1 1440 No. of electrons : 18 1441 Alpha electrons : 9 1442 Beta electrons : 9 1443 Charge : 0 1444 Spin multiplicity: 1 1445 Use of symmetry is: off; symmetry adaption is: off 1446 Maximum number of iterations: 30 1447 AO basis - number of functions: 19 1448 number of shells: 8 1449 Convergence on energy requested: 1.00D-06 1450 Convergence on density requested: 1.00D-05 1451 Convergence on gradient requested: 5.00D-04 1452 1453 XC Information 1454 -------------- 1455 Slater Exchange Functional 1.000 local 1456 VWN V Correlation Functional 1.000 local 1457 1458 Grid Information 1459 ---------------- 1460 Grid used for XC integration: medium 1461 Radial quadrature: Mura-Knowles 1462 Angular quadrature: Lebedev. 1463 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1464 --- ---------- --------- --------- --------- 1465 Ar 1.00 88 4.0 590 1466 Grid pruning is: on 1467 Number of quadrature shells: 88 1468 Spatial weights used: Erf1 1469 1470 Convergence Information 1471 ----------------------- 1472 Convergence aids based upon iterative change in 1473 total energy or number of iterations. 1474 Levelshifting, if invoked, occurs when the 1475 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1476 DIIS, if invoked, will attempt to extrapolate 1477 using up to (NFOCK): 10 stored Fock matrices. 1478 1479 Damping( 0%) Levelshifting(0.5) DIIS 1480 --------------- ------------------- --------------- 1481 dE on: start ASAP start 1482 dE off: 2 iters 30 iters 30 iters 1483 1484 1485 Screening Tolerance Information 1486 ------------------------------- 1487 Density screening/tol_rho: 1.00D-10 1488 AO Gaussian exp screening on grid/accAOfunc: 14 1489 CD Gaussian exp screening on grid/accCDfunc: 20 1490 XC Gaussian exp screening on grid/accXCfunc: 20 1491 Schwarz screening/accCoul: 1.00D-08 1492 1493 ================================== 1494 === Current Density Functional === 1495 ================================== 1496 1497 1.00000000 Becke86B Exchange (AD Becke, J.Chem.Phys. 85, 7184 (1986) doi:10.1063/1.451353) 1498 1499 Superposition of Atomic Density Guess 1500 ------------------------------------- 1501 1502 Sum of atomic energies: -526.71772032 1503 1504 Non-variational initial energy 1505 ------------------------------ 1506 1507 Total energy = -526.717720 1508 1-e energy = -727.986939 1509 2-e energy = 201.269218 1510 HOMO = -0.592639 1511 LUMO = 0.610043 1512 1513 Time after variat. SCF: 0.2 1514 Time prior to 1st pass: 0.2 1515 1516 #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% 1517 1518 1519 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 1520 Record size in doubles = 65536 No. of integs per rec = 43688 1521 Max. records in memory = 2 Max. records in file = 47499998 1522 No. of bits per label = 8 No. of bits per value = 64 1523 1524 1525File balance: exchanges= 0 moved= 0 time= 0.0 1526 1527 1528 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 1529 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1530 Max. records in memory = 6 Max. recs in file = 253312716 1531 1532 1533 Memory utilization after 1st SCF pass: 1534 Heap Space remaining (MW): 12.90 12899989 1535 Stack Space remaining (MW): 13.11 13107002 1536 1537 convergence iter energy DeltaE RMS-Dens Diis-err time 1538 ---------------- ----- ----------------- --------- --------- --------- ------ 1539 d= 0,ls=0.0,diis 1 -526.7400634647 -5.27D+02 7.16D-03 1.94D-01 0.2 1540 d= 0,ls=0.0,diis 2 -526.7435010183 -3.44D-03 2.51D-03 1.50D-03 0.2 1541 d= 0,ls=0.0,diis 3 -526.7435311028 -3.01D-05 1.22D-03 4.72D-04 0.2 1542 d= 0,ls=0.0,diis 4 -526.7435900893 -5.90D-05 1.17D-04 5.02D-06 0.3 1543 d= 0,ls=0.0,diis 5 -526.7435907774 -6.88D-07 7.14D-08 1.61D-12 0.3 1544 1545 1546 Total DFT energy = -526.743590777406 1547 One electron energy = -727.818679070864 1548 Coulomb energy = 231.166106262140 1549 Exchange-Corr. energy = -30.091017968682 1550 Nuclear repulsion energy = 0.000000000000 1551 1552 Numeric. integr. density = 18.000000120409 1553 1554 Total iterative time = 0.1s 1555 1556 1557 1558 DFT Final Molecular Orbital Analysis 1559 ------------------------------------ 1560 1561 Vector 1 Occ=2.000000D+00 E=-1.142387D+02 1562 MO Center= 2.6D-18, 1.1D-18, -1.9D-18, r^2= 2.8D-03 1563 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1564 ----- ------------ --------------- ----- ------------ --------------- 1565 1 0.996295 1 Ar s 1566 1567 Vector 2 Occ=2.000000D+00 E=-1.079687D+01 1568 MO Center= -7.2D-18, -6.4D-17, -1.1D-16, r^2= 5.8D-02 1569 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1570 ----- ------------ --------------- ----- ------------ --------------- 1571 2 1.044682 1 Ar s 1 -0.310784 1 Ar s 1572 1573 Vector 3 Occ=2.000000D+00 E=-8.419369D+00 1574 MO Center= -2.7D-17, 4.8D-17, 7.1D-17, r^2= 5.0D-02 1575 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1576 ----- ------------ --------------- ----- ------------ --------------- 1577 7 0.783822 1 Ar pz 6 0.512170 1 Ar py 1578 5 -0.337069 1 Ar px 1579 1580 Vector 4 Occ=2.000000D+00 E=-8.419369D+00 1581 MO Center= 4.3D-17, 9.4D-18, -3.6D-18, r^2= 5.0D-02 1582 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1583 ----- ------------ --------------- ----- ------------ --------------- 1584 5 0.883153 1 Ar px 6 0.450633 1 Ar py 1585 1586 Vector 5 Occ=2.000000D+00 E=-8.419369D+00 1587 MO Center= 1.8D-18, -3.1D-18, 8.4D-18, r^2= 5.0D-02 1588 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1589 ----- ------------ --------------- ----- ------------ --------------- 1590 6 0.724515 1 Ar py 7 -0.607167 1 Ar pz 1591 5 -0.311024 1 Ar px 1592 1593 Vector 6 Occ=2.000000D+00 E=-8.428731D-01 1594 MO Center= 4.7D-17, 2.0D-17, 3.2D-17, r^2= 6.5D-01 1595 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1596 ----- ------------ --------------- ----- ------------ --------------- 1597 3 0.653758 1 Ar s 4 0.452630 1 Ar s 1598 2 0.401039 1 Ar s 1599 1600 Vector 7 Occ=2.000000D+00 E=-3.391296D-01 1601 MO Center= -3.4D-17, 2.2D-17, -1.2D-16, r^2= 9.4D-01 1602 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1603 ----- ------------ --------------- ----- ------------ --------------- 1604 9 0.653376 1 Ar py 8 -0.349776 1 Ar px 1605 10 -0.320460 1 Ar pz 12 0.277191 1 Ar py 1606 6 -0.257080 1 Ar py 1607 1608 Vector 8 Occ=2.000000D+00 E=-3.391296D-01 1609 MO Center= -1.4D-17, 3.8D-17, 8.5D-17, r^2= 9.4D-01 1610 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1611 ----- ------------ --------------- ----- ------------ --------------- 1612 10 0.741107 1 Ar pz 13 0.314411 1 Ar pz 1613 7 -0.291599 1 Ar pz 9 0.283537 1 Ar py 1614 1615 Vector 9 Occ=2.000000D+00 E=-3.391296D-01 1616 MO Center= -7.2D-17, -3.1D-17, -1.0D-16, r^2= 9.4D-01 1617 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1618 ----- ------------ --------------- ----- ------------ --------------- 1619 8 0.712243 1 Ar px 9 0.380321 1 Ar py 1620 11 0.302165 1 Ar px 5 -0.280242 1 Ar px 1621 12 0.161349 1 Ar py 1622 1623 Vector 10 Occ=0.000000D+00 E= 4.156701D-01 1624 MO Center= 6.0D-16, -1.3D-16, 3.6D-17, r^2= 2.5D+00 1625 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1626 ----- ------------ --------------- ----- ------------ --------------- 1627 11 1.207457 1 Ar px 8 -1.067327 1 Ar px 1628 5 0.300719 1 Ar px 1629 1630 Vector 11 Occ=0.000000D+00 E= 4.156701D-01 1631 MO Center= 2.0D-17, 9.5D-18, 1.7D-15, r^2= 2.5D+00 1632 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1633 ----- ------------ --------------- ----- ------------ --------------- 1634 13 1.207477 1 Ar pz 10 -1.067344 1 Ar pz 1635 7 0.300724 1 Ar pz 1636 1637 Vector 12 Occ=0.000000D+00 E= 4.156701D-01 1638 MO Center= -5.8D-17, -8.9D-16, -1.1D-16, r^2= 2.5D+00 1639 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1640 ----- ------------ --------------- ----- ------------ --------------- 1641 12 1.208891 1 Ar py 9 -1.068594 1 Ar py 1642 6 0.301076 1 Ar py 1643 1644 Vector 13 Occ=0.000000D+00 E= 5.235925D-01 1645 MO Center= -7.6D-16, 1.1D-15, -1.6D-15, r^2= 1.7D+00 1646 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1647 ----- ------------ --------------- ----- ------------ --------------- 1648 4 1.957684 1 Ar s 3 -1.330547 1 Ar s 1649 14 -0.256770 1 Ar dxx 17 -0.256770 1 Ar dyy 1650 19 -0.256770 1 Ar dzz 1651 1652 Vector 14 Occ=0.000000D+00 E= 8.941191D-01 1653 MO Center= -7.6D-18, -2.2D-16, -7.7D-18, r^2= 5.8D-01 1654 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1655 ----- ------------ --------------- ----- ------------ --------------- 1656 17 0.987480 1 Ar dyy 14 -0.605689 1 Ar dxx 1657 19 -0.381791 1 Ar dzz 1658 1659 Vector 15 Occ=0.000000D+00 E= 8.941191D-01 1660 MO Center= -3.2D-17, 9.5D-18, 7.5D-17, r^2= 5.8D-01 1661 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1662 ----- ------------ --------------- ----- ------------ --------------- 1663 19 0.905055 1 Ar dzz 14 -0.786064 1 Ar dxx 1664 18 0.229883 1 Ar dyz 15 0.210371 1 Ar dxy 1665 1666 Vector 16 Occ=0.000000D+00 E= 8.941191D-01 1667 MO Center= 1.3D-16, 1.5D-16, 4.8D-17, r^2= 5.8D-01 1668 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1669 ----- ------------ --------------- ----- ------------ --------------- 1670 15 1.586186 1 Ar dxy 18 0.622079 1 Ar dyz 1671 19 -0.178022 1 Ar dzz 1672 1673 Vector 17 Occ=0.000000D+00 E= 8.941191D-01 1674 MO Center= 2.0D-17, -6.4D-17, 2.1D-16, r^2= 5.8D-01 1675 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1676 ----- ------------ --------------- ----- ------------ --------------- 1677 18 1.310165 1 Ar dyz 16 -1.008990 1 Ar dxz 1678 15 -0.496837 1 Ar dxy 1679 1680 Vector 18 Occ=0.000000D+00 E= 8.941191D-01 1681 MO Center= 1.6D-17, 2.8D-17, -5.2D-17, r^2= 5.8D-01 1682 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1683 ----- ------------ --------------- ----- ------------ --------------- 1684 16 1.405952 1 Ar dxz 18 0.918170 1 Ar dyz 1685 15 -0.414502 1 Ar dxy 1686 1687 Vector 19 Occ=0.000000D+00 E= 4.172974D+00 1688 MO Center= 3.0D-17, 8.6D-18, 4.1D-19, r^2= 6.5D-01 1689 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1690 ----- ------------ --------------- ----- ------------ --------------- 1691 3 3.826885 1 Ar s 14 -2.024900 1 Ar dxx 1692 17 -2.024900 1 Ar dyy 19 -2.024900 1 Ar dzz 1693 4 0.914245 1 Ar s 2 0.679646 1 Ar s 1694 1 -0.197430 1 Ar s 1695 1696 1697 Parallel integral file used 4 records with 0 large values 1698 1699 ----------------------- 1700 Performance information 1701 ----------------------- 1702 1703 Timer overhead = 3.00D-07 seconds/call 1704 1705 Nr. of calls CPU time (s) Wall time (s) GFlops 1706 --------------- ------------------- ------------------------------ ------------------- 1707Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 1708dft: 1-e 5 5 5 0.0 0.0 0.0 2.27E-4 2.30E-4 2.33E-4 4.66E-5 0.0 0.0 0.0 1709dft: gues 1 1 1 3.20E-2 3.30E-2 3.40E-2 3.35E-2 3.35E-2 3.35E-2 3.35E-2 0.0 0.0 0.0 1710dft: xc 5 5 5 9.30E-2 9.40E-2 9.50E-2 9.50E-2 9.50E-2 9.50E-2 1.90E-2 0.0 0.0 0.0 1711dft:xcrho 35 47 60 1.30E-2 1.52E-2 1.80E-2 1.49E-2 1.51E-2 1.52E-2 2.54E-4 0.0 0.0 0.0 1712dft:tabcd 35 47 60 1.70E-2 2.05E-2 2.40E-2 1.98E-2 2.07E-2 2.16E-2 3.60E-4 0.0 0.0 0.0 1713dft:ebf 35 47 60 1.70E-2 2.10E-2 2.60E-2 1.79E-2 1.91E-2 2.18E-2 3.63E-4 0.0 0.0 0.0 1714dft:excf 35 47 60 4.00E-3 6.50E-3 1.10E-2 7.41E-3 7.51E-3 7.60E-3 1.27E-4 0.0 0.0 0.0 1715dft:diag 6 6 6 0.0 0.0 0.0 4.00E-4 4.01E-4 4.02E-4 6.70E-5 0.0 0.0 0.0 1716dft:vcoul 5 5 5 0.0 0.0 0.0 3.77E-5 3.79E-5 3.86E-5 7.72E-6 0.0 0.0 0.0 1717dft:bld12 5 5 5 0.0 0.0 0.0 5.01E-4 5.01E-4 5.01E-4 1.00E-4 0.0 0.0 0.0 1718dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.79E-3 1.79E-3 1.79E-3 3.58E-4 0.0 0.0 0.0 1719dft:fockb 5 5 5 9.30E-2 9.40E-2 9.50E-2 9.54E-2 9.54E-2 9.54E-2 1.91E-2 0.0 0.0 0.0 1720dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.10E-3 1.14E-3 1.15E-3 2.82E-5 0.0 0.0 0.0 1721dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 3.59E-3 3.59E-3 3.59E-3 3.59E-3 0.0 0.0 0.0 1722dft:scf 1 1 1 0.13 0.13 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 1723dft:total 1 1 1 0.14 0.15 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 1724 1725 The average no. of pstat calls per process was 2.69D+02 1726 with a timing overhead of 8.07D-05s 1727 1728 1729 Task times cpu: 0.1s wall: 0.2s 1730 1731 1732 NWChem Input Module 1733 ------------------- 1734 1735 1736 1737 NWChem DFT Module 1738 ----------------- 1739 1740 1741 1742 1743 Summary of "ao basis" -> "ao basis" (cartesian) 1744 ------------------------------------------------------------------------------ 1745 Tag Description Shells Functions and Types 1746 ---------------- ------------------------------ ------ --------------------- 1747 Ar user specified 8 19 4s3p1d 1748 1749 1750 Caching 1-el integrals 1751 1752 General Information 1753 ------------------- 1754 SCF calculation type: DFT 1755 Wavefunction type: closed shell. 1756 No. of atoms : 1 1757 No. of electrons : 18 1758 Alpha electrons : 9 1759 Beta electrons : 9 1760 Charge : 0 1761 Spin multiplicity: 1 1762 Use of symmetry is: off; symmetry adaption is: off 1763 Maximum number of iterations: 30 1764 AO basis - number of functions: 19 1765 number of shells: 8 1766 Convergence on energy requested: 1.00D-06 1767 Convergence on density requested: 1.00D-05 1768 Convergence on gradient requested: 5.00D-04 1769 1770 XC Information 1771 -------------- 1772 Slater Exchange Functional 1.000 local 1773 VWN V Correlation Functional 1.000 local 1774 1775 Grid Information 1776 ---------------- 1777 Grid used for XC integration: medium 1778 Radial quadrature: Mura-Knowles 1779 Angular quadrature: Lebedev. 1780 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1781 --- ---------- --------- --------- --------- 1782 Ar 1.00 88 4.0 590 1783 Grid pruning is: on 1784 Number of quadrature shells: 88 1785 Spatial weights used: Erf1 1786 1787 Convergence Information 1788 ----------------------- 1789 Convergence aids based upon iterative change in 1790 total energy or number of iterations. 1791 Levelshifting, if invoked, occurs when the 1792 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1793 DIIS, if invoked, will attempt to extrapolate 1794 using up to (NFOCK): 10 stored Fock matrices. 1795 1796 Damping( 0%) Levelshifting(0.5) DIIS 1797 --------------- ------------------- --------------- 1798 dE on: start ASAP start 1799 dE off: 2 iters 30 iters 30 iters 1800 1801 1802 Screening Tolerance Information 1803 ------------------------------- 1804 Density screening/tol_rho: 1.00D-10 1805 AO Gaussian exp screening on grid/accAOfunc: 14 1806 CD Gaussian exp screening on grid/accCDfunc: 20 1807 XC Gaussian exp screening on grid/accXCfunc: 20 1808 Schwarz screening/accCoul: 1.00D-08 1809 1810 ================================== 1811 === Current Density Functional === 1812 ================================== 1813 1814 1.00000000 Becke88 Exchange (AD Becke, Phys.Rev.A 38, 3098 (1988) doi:10.1103/PhysRevA.38.3098) 1815 1816 Superposition of Atomic Density Guess 1817 ------------------------------------- 1818 1819 Sum of atomic energies: -526.71772032 1820 1821 Non-variational initial energy 1822 ------------------------------ 1823 1824 Total energy = -526.717720 1825 1-e energy = -727.986939 1826 2-e energy = 201.269218 1827 HOMO = -0.592639 1828 LUMO = 0.610043 1829 1830 Time after variat. SCF: 0.3 1831 Time prior to 1st pass: 0.3 1832 1833 #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% 1834 1835 1836 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 1837 Record size in doubles = 65536 No. of integs per rec = 43688 1838 Max. records in memory = 2 Max. records in file = 47499998 1839 No. of bits per label = 8 No. of bits per value = 64 1840 1841 1842File balance: exchanges= 0 moved= 0 time= 0.0 1843 1844 1845 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 1846 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1847 Max. records in memory = 6 Max. recs in file = 253312716 1848 1849 1850 Memory utilization after 1st SCF pass: 1851 Heap Space remaining (MW): 12.90 12899989 1852 Stack Space remaining (MW): 13.11 13107002 1853 1854 convergence iter energy DeltaE RMS-Dens Diis-err time 1855 ---------------- ----- ----------------- --------- --------- --------- ------ 1856 d= 0,ls=0.0,diis 1 -526.7152632767 -5.27D+02 6.85D-03 2.00D-01 0.4 1857 d= 0,ls=0.0,diis 2 -526.7187341672 -3.47D-03 1.75D-03 1.05D-03 0.4 1858 d= 0,ls=0.0,diis 3 -526.7187548180 -2.07D-05 8.61D-04 2.09D-04 0.4 1859 d= 0,ls=0.0,diis 4 -526.7187800578 -2.52D-05 1.26D-04 5.83D-06 0.4 1860 d= 0,ls=0.0,diis 5 -526.7187808469 -7.89D-07 6.21D-08 1.20D-12 0.4 1861 1862 1863 Total DFT energy = -526.718780846874 1864 One electron energy = -727.862046498569 1865 Coulomb energy = 231.212492752627 1866 Exchange-Corr. energy = -30.069227100932 1867 Nuclear repulsion energy = 0.000000000000 1868 1869 Numeric. integr. density = 18.000000119351 1870 1871 Total iterative time = 0.1s 1872 1873 1874 1875 DFT Final Molecular Orbital Analysis 1876 ------------------------------------ 1877 1878 Vector 1 Occ=2.000000D+00 E=-1.142304D+02 1879 MO Center= -2.8D-18, 3.8D-18, -1.9D-18, r^2= 2.8D-03 1880 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1881 ----- ------------ --------------- ----- ------------ --------------- 1882 1 0.996273 1 Ar s 1883 1884 Vector 2 Occ=2.000000D+00 E=-1.079399D+01 1885 MO Center= 2.9D-17, 6.2D-17, -4.3D-17, r^2= 5.8D-02 1886 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1887 ----- ------------ --------------- ----- ------------ --------------- 1888 2 1.044556 1 Ar s 1 -0.310789 1 Ar s 1889 1890 Vector 3 Occ=2.000000D+00 E=-8.419803D+00 1891 MO Center= -2.8D-17, 6.0D-18, 2.7D-17, r^2= 5.0D-02 1892 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1893 ----- ------------ --------------- ----- ------------ --------------- 1894 7 0.989588 1 Ar pz 1895 1896 Vector 4 Occ=2.000000D+00 E=-8.419803D+00 1897 MO Center= -4.9D-17, 5.1D-17, 3.8D-18, r^2= 5.0D-02 1898 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1899 ----- ------------ --------------- ----- ------------ --------------- 1900 5 0.989934 1 Ar px 1901 1902 Vector 5 Occ=2.000000D+00 E=-8.419803D+00 1903 MO Center= -2.4D-18, -3.9D-17, 1.4D-18, r^2= 5.0D-02 1904 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1905 ----- ------------ --------------- ----- ------------ --------------- 1906 6 0.993688 1 Ar py 1907 1908 Vector 6 Occ=2.000000D+00 E=-8.418257D-01 1909 MO Center= 3.6D-16, 1.3D-16, -1.3D-16, r^2= 6.5D-01 1910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1911 ----- ------------ --------------- ----- ------------ --------------- 1912 3 0.653019 1 Ar s 4 0.454230 1 Ar s 1913 2 0.401193 1 Ar s 1914 1915 Vector 7 Occ=2.000000D+00 E=-3.384596D-01 1916 MO Center= 5.8D-17, 8.8D-17, 4.6D-16, r^2= 9.4D-01 1917 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1918 ----- ------------ --------------- ----- ------------ --------------- 1919 10 0.804633 1 Ar pz 13 0.339287 1 Ar pz 1920 7 -0.316423 1 Ar pz 1921 1922 Vector 8 Occ=2.000000D+00 E=-3.384596D-01 1923 MO Center= -1.6D-16, -2.1D-16, 9.5D-17, r^2= 9.4D-01 1924 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1925 ----- ------------ --------------- ----- ------------ --------------- 1926 9 0.789031 1 Ar py 12 0.332708 1 Ar py 1927 6 -0.310287 1 Ar py 8 -0.164094 1 Ar px 1928 1929 Vector 9 Occ=2.000000D+00 E=-3.384596D-01 1930 MO Center= -2.7D-16, -8.5D-17, -7.1D-17, r^2= 9.4D-01 1931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1932 ----- ------------ --------------- ----- ------------ --------------- 1933 8 0.791345 1 Ar px 11 0.333684 1 Ar px 1934 5 -0.311197 1 Ar px 9 0.160669 1 Ar py 1935 1936 Vector 10 Occ=0.000000D+00 E= 4.213824D-01 1937 MO Center= -5.1D-16, -2.5D-16, -6.9D-15, r^2= 2.5D+00 1938 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1939 ----- ------------ --------------- ----- ------------ --------------- 1940 13 1.205434 1 Ar pz 10 -1.064150 1 Ar pz 1941 7 0.299692 1 Ar pz 1942 1943 Vector 11 Occ=0.000000D+00 E= 4.213824D-01 1944 MO Center= 4.1D-16, 1.5D-15, -7.0D-17, r^2= 2.5D+00 1945 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1946 ----- ------------ --------------- ----- ------------ --------------- 1947 12 1.172565 1 Ar py 9 -1.035134 1 Ar py 1948 6 0.291520 1 Ar py 11 0.290010 1 Ar px 1949 8 -0.256019 1 Ar px 1950 1951 Vector 12 Occ=0.000000D+00 E= 4.213824D-01 1952 MO Center= 4.4D-16, -1.3D-16, 2.7D-18, r^2= 2.5D+00 1953 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1954 ----- ------------ --------------- ----- ------------ --------------- 1955 11 1.170765 1 Ar px 8 -1.033545 1 Ar px 1956 12 -0.293643 1 Ar py 5 0.291073 1 Ar px 1957 9 0.259227 1 Ar py 1958 1959 Vector 13 Occ=0.000000D+00 E= 5.248622D-01 1960 MO Center= -6.8D-17, -1.3D-15, 6.7D-15, r^2= 1.7D+00 1961 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1962 ----- ------------ --------------- ----- ------------ --------------- 1963 4 1.956895 1 Ar s 3 -1.332878 1 Ar s 1964 14 -0.255807 1 Ar dxx 17 -0.255807 1 Ar dyy 1965 19 -0.255807 1 Ar dzz 1966 1967 Vector 14 Occ=0.000000D+00 E= 8.954631D-01 1968 MO Center= -6.3D-17, -9.2D-17, 7.5D-17, r^2= 5.8D-01 1969 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1970 ----- ------------ --------------- ----- ------------ --------------- 1971 19 0.986334 1 Ar dzz 14 -0.530629 1 Ar dxx 1972 17 -0.455704 1 Ar dyy 18 -0.274784 1 Ar dyz 1973 1974 Vector 15 Occ=0.000000D+00 E= 8.954631D-01 1975 MO Center= -1.3D-16, -6.1D-18, 1.2D-17, r^2= 5.8D-01 1976 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1977 ----- ------------ --------------- ----- ------------ --------------- 1978 17 0.853490 1 Ar dyy 14 -0.756200 1 Ar dxx 1979 18 -0.600382 1 Ar dyz 1980 1981 Vector 16 Occ=0.000000D+00 E= 8.954631D-01 1982 MO Center= 2.3D-17, 2.7D-17, -1.7D-16, r^2= 5.8D-01 1983 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1984 ----- ------------ --------------- ----- ------------ --------------- 1985 18 1.552045 1 Ar dyz 14 -0.381025 1 Ar dxx 1986 16 0.372901 1 Ar dxz 17 0.250633 1 Ar dyy 1987 1988 Vector 17 Occ=0.000000D+00 E= 8.954631D-01 1989 MO Center= 1.8D-16, -2.6D-17, 2.7D-17, r^2= 5.8D-01 1990 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1991 ----- ------------ --------------- ----- ------------ --------------- 1992 15 1.681472 1 Ar dxy 16 -0.393432 1 Ar dxz 1993 1994 Vector 18 Occ=0.000000D+00 E= 8.954631D-01 1995 MO Center= 4.7D-17, -2.0D-17, -1.1D-16, r^2= 5.8D-01 1996 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1997 ----- ------------ --------------- ----- ------------ --------------- 1998 16 1.639635 1 Ar dxz 15 0.409802 1 Ar dxy 1999 18 -0.376473 1 Ar dyz 2000 2001 Vector 19 Occ=0.000000D+00 E= 4.174045D+00 2002 MO Center= 8.8D-17, 9.0D-18, -2.7D-17, r^2= 6.5D-01 2003 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2004 ----- ------------ --------------- ----- ------------ --------------- 2005 3 3.826202 1 Ar s 14 -2.025024 1 Ar dxx 2006 17 -2.025024 1 Ar dyy 19 -2.025024 1 Ar dzz 2007 4 0.915142 1 Ar s 2 0.679745 1 Ar s 2008 1 -0.197445 1 Ar s 2009 2010 2011 Parallel integral file used 4 records with 0 large values 2012 2013 ----------------------- 2014 Performance information 2015 ----------------------- 2016 2017 Timer overhead = 5.00D-07 seconds/call 2018 2019 Nr. of calls CPU time (s) Wall time (s) GFlops 2020 --------------- ------------------- ------------------------------ ------------------- 2021Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 2022dft: 1-e 5 5 5 0.0 0.0 0.0 2.30E-4 2.31E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 2023dft: gues 1 1 1 3.10E-2 3.27E-2 3.40E-2 3.35E-2 3.35E-2 3.35E-2 3.35E-2 0.0 0.0 0.0 2024dft: xc 5 5 5 9.50E-2 9.62E-2 9.70E-2 9.86E-2 9.86E-2 9.86E-2 1.97E-2 0.0 0.0 0.0 2025dft:xcrho 30 47 60 1.40E-2 1.50E-2 1.80E-2 1.41E-2 1.49E-2 1.58E-2 2.64E-4 0.0 0.0 0.0 2026dft:tabcd 30 47 60 2.00E-2 2.15E-2 2.30E-2 1.91E-2 2.07E-2 2.30E-2 3.83E-4 0.0 0.0 0.0 2027dft:ebf 30 47 60 1.60E-2 1.72E-2 1.90E-2 1.72E-2 1.92E-2 2.29E-2 3.82E-4 0.0 0.0 0.0 2028dft:excf 30 47 60 5.00E-3 9.25E-3 1.20E-2 8.32E-3 8.88E-3 9.32E-3 1.55E-4 0.0 0.0 0.0 2029dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 4.37E-4 4.38E-4 4.40E-4 7.33E-5 0.0 0.0 0.0 2030dft:vcoul 5 5 5 0.0 0.0 0.0 3.98E-5 4.18E-5 4.32E-5 8.63E-6 0.0 0.0 0.0 2031dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 4.99E-4 4.99E-4 5.00E-4 1.00E-4 0.0 0.0 0.0 2032dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 1.77E-3 1.77E-3 1.77E-3 3.54E-4 0.0 0.0 0.0 2033dft:fockb 5 5 5 9.60E-2 9.75E-2 9.90E-2 9.91E-2 9.91E-2 9.91E-2 1.98E-2 0.0 0.0 0.0 2034dft:dgemm 41 41 41 0.0 0.0 0.0 1.09E-3 1.13E-3 1.14E-3 2.79E-5 0.0 0.0 0.0 2035dft:scfen 1 1 1 0.0 2.00E-3 3.00E-3 3.55E-3 3.55E-3 3.55E-3 3.55E-3 0.0 0.0 0.0 2036dft:scf 1 1 1 0.13 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 2037dft:total 1 1 1 0.15 0.15 0.15 0.16 0.16 0.16 0.16 0.0 0.0 0.0 2038 2039 The average no. of pstat calls per process was 2.69D+02 2040 with a timing overhead of 1.34D-04s 2041 2042 2043 Task times cpu: 0.2s wall: 0.2s 2044 2045 2046 NWChem Input Module 2047 ------------------- 2048 2049 2050 2051 NWChem DFT Module 2052 ----------------- 2053 2054 2055 2056 2057 Summary of "ao basis" -> "ao basis" (cartesian) 2058 ------------------------------------------------------------------------------ 2059 Tag Description Shells Functions and Types 2060 ---------------- ------------------------------ ------ --------------------- 2061 Ar user specified 8 19 4s3p1d 2062 2063 2064 Caching 1-el integrals 2065 2066 General Information 2067 ------------------- 2068 SCF calculation type: DFT 2069 Wavefunction type: closed shell. 2070 No. of atoms : 1 2071 No. of electrons : 18 2072 Alpha electrons : 9 2073 Beta electrons : 9 2074 Charge : 0 2075 Spin multiplicity: 1 2076 Use of symmetry is: off; symmetry adaption is: off 2077 Maximum number of iterations: 30 2078 AO basis - number of functions: 19 2079 number of shells: 8 2080 Convergence on energy requested: 1.00D-06 2081 Convergence on density requested: 1.00D-05 2082 Convergence on gradient requested: 5.00D-04 2083 2084 XC Information 2085 -------------- 2086 Slater Exchange Functional 1.000 local 2087 VWN V Correlation Functional 1.000 local 2088 2089 Grid Information 2090 ---------------- 2091 Grid used for XC integration: medium 2092 Radial quadrature: Mura-Knowles 2093 Angular quadrature: Lebedev. 2094 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 2095 --- ---------- --------- --------- --------- 2096 Ar 1.00 88 4.0 590 2097 Grid pruning is: on 2098 Number of quadrature shells: 88 2099 Spatial weights used: Erf1 2100 2101 Convergence Information 2102 ----------------------- 2103 Convergence aids based upon iterative change in 2104 total energy or number of iterations. 2105 Levelshifting, if invoked, occurs when the 2106 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2107 DIIS, if invoked, will attempt to extrapolate 2108 using up to (NFOCK): 10 stored Fock matrices. 2109 2110 Damping( 0%) Levelshifting(0.5) DIIS 2111 --------------- ------------------- --------------- 2112 dE on: start ASAP start 2113 dE off: 2 iters 30 iters 30 iters 2114 2115 2116 Screening Tolerance Information 2117 ------------------------------- 2118 Density screening/tol_rho: 1.00D-10 2119 AO Gaussian exp screening on grid/accAOfunc: 14 2120 CD Gaussian exp screening on grid/accCDfunc: 20 2121 XC Gaussian exp screening on grid/accXCfunc: 20 2122 Schwarz screening/accCoul: 1.00D-08 2123 2124 ================================== 2125 === Current Density Functional === 2126 ================================== 2127 2128 0.19430000 Hartree-Fock Exchange 2129 1.00000000 B97 Exchange (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) 2130 2131 Superposition of Atomic Density Guess 2132 ------------------------------------- 2133 2134 Sum of atomic energies: -526.71772032 2135 2136 Non-variational initial energy 2137 ------------------------------ 2138 2139 Total energy = -526.717720 2140 1-e energy = -727.986939 2141 2-e energy = 201.269218 2142 HOMO = -0.592639 2143 LUMO = 0.610043 2144 2145 Time after variat. SCF: 0.5 2146 Time prior to 1st pass: 0.5 2147 2148 #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% 2149 2150 2151 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 2152 Record size in doubles = 65536 No. of integs per rec = 43688 2153 Max. records in memory = 2 Max. records in file = 47499998 2154 No. of bits per label = 8 No. of bits per value = 64 2155 2156 2157File balance: exchanges= 0 moved= 0 time= 0.0 2158 2159 2160 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 2161 Record size in doubles = 12289 No. of grid_pts per rec = 3070 2162 Max. records in memory = 6 Max. recs in file = 253312716 2163 2164 2165 Memory utilization after 1st SCF pass: 2166 Heap Space remaining (MW): 12.90 12899989 2167 Stack Space remaining (MW): 13.11 13107002 2168 2169 convergence iter energy DeltaE RMS-Dens Diis-err time 2170 ---------------- ----- ----------------- --------- --------- --------- ------ 2171 d= 0,ls=0.0,diis 1 -526.4168346661 -5.26D+02 5.27D-03 1.15D-01 0.5 2172 d= 0,ls=0.0,diis 2 -526.4186667298 -1.83D-03 1.45D-03 5.66D-04 0.5 2173 d= 0,ls=0.0,diis 3 -526.4186877072 -2.10D-05 6.02D-04 1.16D-04 0.5 2174 d= 0,ls=0.0,diis 4 -526.4187019598 -1.43D-05 5.51D-05 1.15D-06 0.6 2175 d= 0,ls=0.0,diis 5 -526.4187021089 -1.49D-07 4.10D-07 6.51D-11 0.6 2176 2177 2178 Total DFT energy = -526.418702108944 2179 One electron energy = -727.882520313790 2180 Coulomb energy = 231.239677556617 2181 Exchange-Corr. energy = -29.775859351772 2182 Nuclear repulsion energy = 0.000000000000 2183 2184 Numeric. integr. density = 18.000000119069 2185 2186 Total iterative time = 0.1s 2187 2188 2189 2190 DFT Final Molecular Orbital Analysis 2191 ------------------------------------ 2192 2193 Vector 1 Occ=2.000000D+00 E=-1.149877D+02 2194 MO Center= 2.0D-18, -1.7D-18, -6.5D-19, r^2= 2.8D-03 2195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2196 ----- ------------ --------------- ----- ------------ --------------- 2197 1 0.996241 1 Ar s 2198 2199 Vector 2 Occ=2.000000D+00 E=-1.107996D+01 2200 MO Center= 2.4D-17, -5.5D-17, -7.6D-17, r^2= 5.7D-02 2201 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2202 ----- ------------ --------------- ----- ------------ --------------- 2203 2 1.046784 1 Ar s 1 -0.311678 1 Ar s 2204 2205 Vector 3 Occ=2.000000D+00 E=-8.627305D+00 2206 MO Center= 1.7D-17, -1.9D-18, 1.3D-17, r^2= 5.0D-02 2207 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2208 ----- ------------ --------------- ----- ------------ --------------- 2209 7 0.765092 1 Ar pz 6 -0.637299 1 Ar py 2210 2211 Vector 4 Occ=2.000000D+00 E=-8.627305D+00 2212 MO Center= -2.6D-18, 4.1D-18, 3.5D-18, r^2= 5.0D-02 2213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2214 ----- ------------ --------------- ----- ------------ --------------- 2215 5 0.990474 1 Ar px 2216 2217 Vector 5 Occ=2.000000D+00 E=-8.627305D+00 2218 MO Center= 2.8D-17, 1.9D-17, 7.5D-17, r^2= 5.0D-02 2219 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2220 ----- ------------ --------------- ----- ------------ --------------- 2221 6 0.761779 1 Ar py 7 0.633123 1 Ar pz 2222 2223 Vector 6 Occ=2.000000D+00 E=-9.237280D-01 2224 MO Center= -8.5D-17, -1.8D-17, 2.4D-16, r^2= 6.5D-01 2225 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2226 ----- ------------ --------------- ----- ------------ --------------- 2227 3 0.638732 1 Ar s 4 0.454334 1 Ar s 2228 2 0.396848 1 Ar s 2229 2230 Vector 7 Occ=2.000000D+00 E=-3.840048D-01 2231 MO Center= -8.3D-17, -6.2D-17, 1.2D-17, r^2= 9.4D-01 2232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2233 ----- ------------ --------------- ----- ------------ --------------- 2234 9 0.806303 1 Ar py 12 0.339435 1 Ar py 2235 6 -0.315884 1 Ar py 2236 2237 Vector 8 Occ=2.000000D+00 E=-3.840048D-01 2238 MO Center= 1.5D-16, 7.7D-17, -8.9D-17, r^2= 9.4D-01 2239 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2240 ----- ------------ --------------- ----- ------------ --------------- 2241 8 0.802544 1 Ar px 11 0.337852 1 Ar px 2242 5 -0.314411 1 Ar px 2243 2244 Vector 9 Occ=2.000000D+00 E=-3.840048D-01 2245 MO Center= 9.1D-18, 1.4D-17, -7.0D-17, r^2= 9.4D-01 2246 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2247 ----- ------------ --------------- ----- ------------ --------------- 2248 10 0.803278 1 Ar pz 13 0.338161 1 Ar pz 2249 7 -0.314698 1 Ar pz 2250 2251 Vector 10 Occ=0.000000D+00 E= 4.660629D-01 2252 MO Center= -6.1D-16, -4.0D-16, -4.1D-16, r^2= 2.5D+00 2253 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2254 ----- ------------ --------------- ----- ------------ --------------- 2255 11 0.852719 1 Ar px 8 -0.752524 1 Ar px 2256 13 0.636198 1 Ar pz 12 0.575552 1 Ar py 2257 10 -0.561444 1 Ar pz 9 -0.507924 1 Ar py 2258 5 0.211250 1 Ar px 7 0.157610 1 Ar pz 2259 2260 Vector 11 Occ=0.000000D+00 E= 4.660629D-01 2261 MO Center= 7.1D-17, 2.9D-16, -4.5D-16, r^2= 2.5D+00 2262 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2263 ----- ------------ --------------- ----- ------------ --------------- 2264 13 0.975227 1 Ar pz 10 -0.860637 1 Ar pz 2265 12 -0.656655 1 Ar py 9 0.579498 1 Ar py 2266 11 -0.284383 1 Ar px 8 0.250967 1 Ar px 2267 7 0.241600 1 Ar pz 6 -0.162678 1 Ar py 2268 2269 Vector 12 Occ=0.000000D+00 E= 4.660629D-01 2270 MO Center= -5.1D-16, 5.6D-16, 2.0D-16, r^2= 2.5D+00 2271 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2272 ----- ------------ --------------- ----- ------------ --------------- 2273 12 -0.837067 1 Ar py 11 0.809404 1 Ar px 2274 9 0.738711 1 Ar py 8 -0.714298 1 Ar px 2275 13 -0.327600 1 Ar pz 10 0.289107 1 Ar pz 2276 6 -0.207372 1 Ar py 5 0.200519 1 Ar px 2277 2278 Vector 13 Occ=0.000000D+00 E= 5.751032D-01 2279 MO Center= 1.0D-15, -4.4D-16, 5.5D-16, r^2= 1.7D+00 2280 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2281 ----- ------------ --------------- ----- ------------ --------------- 2282 4 1.959715 1 Ar s 3 -1.319091 1 Ar s 2283 14 -0.263633 1 Ar dxx 17 -0.263633 1 Ar dyy 2284 19 -0.263633 1 Ar dzz 2285 2286 Vector 14 Occ=0.000000D+00 E= 9.577580D-01 2287 MO Center= 7.7D-17, -7.4D-17, 1.8D-17, r^2= 5.8D-01 2288 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2289 ----- ------------ --------------- ----- ------------ --------------- 2290 18 1.115230 1 Ar dyz 17 -0.744456 1 Ar dyy 2291 14 0.499321 1 Ar dxx 19 0.245134 1 Ar dzz 2292 2293 Vector 15 Occ=0.000000D+00 E= 9.577580D-01 2294 MO Center= -8.8D-18, -1.5D-16, -6.1D-17, r^2= 5.8D-01 2295 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2296 ----- ------------ --------------- ----- ------------ --------------- 2297 18 1.187150 1 Ar dyz 17 0.658114 1 Ar dyy 2298 19 -0.597449 1 Ar dzz 2299 2300 Vector 16 Occ=0.000000D+00 E= 9.577580D-01 2301 MO Center= 1.5D-16, -3.1D-18, 7.5D-19, r^2= 5.8D-01 2302 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2303 ----- ------------ --------------- ----- ------------ --------------- 2304 14 0.863416 1 Ar dxx 19 -0.762153 1 Ar dzz 2305 18 -0.564638 1 Ar dyz 2306 2307 Vector 17 Occ=0.000000D+00 E= 9.577580D-01 2308 MO Center= -6.2D-17, 5.3D-17, -8.2D-17, r^2= 5.8D-01 2309 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2310 ----- ------------ --------------- ----- ------------ --------------- 2311 16 1.443342 1 Ar dxz 15 -0.954110 1 Ar dxy 2312 2313 Vector 18 Occ=0.000000D+00 E= 9.577580D-01 2314 MO Center= 1.1D-17, 2.2D-16, 1.5D-16, r^2= 5.8D-01 2315 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2316 ----- ------------ --------------- ----- ------------ --------------- 2317 15 1.439127 1 Ar dxy 16 0.946148 1 Ar dxz 2318 18 0.163199 1 Ar dyz 2319 2320 Vector 19 Occ=0.000000D+00 E= 4.289814D+00 2321 MO Center= -1.0D-17, 5.0D-18, -5.6D-17, r^2= 6.5D-01 2322 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2323 ----- ------------ --------------- ----- ------------ --------------- 2324 3 3.833335 1 Ar s 14 -2.023983 1 Ar dxx 2325 17 -2.023983 1 Ar dyy 19 -2.023983 1 Ar dzz 2326 4 0.909035 1 Ar s 2 0.678877 1 Ar s 2327 1 -0.197414 1 Ar s 2328 2329 2330 Parallel integral file used 4 records with 0 large values 2331 2332 ----------------------- 2333 Performance information 2334 ----------------------- 2335 2336 Timer overhead = 4.00D-07 seconds/call 2337 2338 Nr. of calls CPU time (s) Wall time (s) GFlops 2339 --------------- ------------------- ------------------------------ ------------------- 2340Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 2341dft: 1-e 5 5 5 0.0 0.0 0.0 2.26E-4 2.28E-4 2.30E-4 4.60E-5 0.0 0.0 0.0 2342dft: gues 1 1 1 3.10E-2 3.22E-2 3.30E-2 3.33E-2 3.33E-2 3.33E-2 3.33E-2 0.0 0.0 0.0 2343dft: xc 5 5 5 9.20E-2 9.47E-2 9.60E-2 9.70E-2 9.70E-2 9.70E-2 1.94E-2 0.0 0.0 0.0 2344dft:xcrho 30 47 55 1.20E-2 1.50E-2 1.70E-2 1.44E-2 1.47E-2 1.51E-2 2.75E-4 0.0 0.0 0.0 2345dft:tabcd 30 47 55 1.80E-2 1.97E-2 2.10E-2 2.09E-2 2.12E-2 2.17E-2 3.95E-4 0.0 0.0 0.0 2346dft:ebf 30 47 55 1.60E-2 2.00E-2 2.50E-2 1.77E-2 1.95E-2 2.35E-2 4.27E-4 0.0 0.0 0.0 2347dft:excf 30 47 55 6.00E-3 7.00E-3 8.00E-3 6.43E-3 6.72E-3 7.01E-3 1.27E-4 0.0 0.0 0.0 2348dft:diag 6 6 6 0.0 0.0 0.0 4.00E-4 4.00E-4 4.01E-4 6.69E-5 0.0 0.0 0.0 2349dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.77E-5 3.96E-5 7.92E-6 0.0 0.0 0.0 2350dft:bld12 5 5 5 0.0 0.0 0.0 5.04E-4 5.05E-4 5.06E-4 1.01E-4 0.0 0.0 0.0 2351dft:diis 5 5 5 0.0 5.00E-4 1.00E-3 1.77E-3 1.77E-3 1.77E-3 3.54E-4 0.0 0.0 0.0 2352dft:fockb 5 5 5 9.20E-2 9.47E-2 9.60E-2 9.75E-2 9.75E-2 9.75E-2 1.95E-2 0.0 0.0 0.0 2353dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.10E-3 1.14E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 2354dft:scfen 1 1 1 0.0 2.25E-3 4.00E-3 3.60E-3 3.60E-3 3.60E-3 3.60E-3 0.0 0.0 0.0 2355dft:scf 1 1 1 0.13 0.13 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 2356dft:total 1 1 1 0.14 0.15 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 2357 2358 The average no. of pstat calls per process was 2.69D+02 2359 with a timing overhead of 1.08D-04s 2360 2361 2362 Task times cpu: 0.2s wall: 0.2s 2363 2364 2365 NWChem Input Module 2366 ------------------- 2367 2368 2369 2370 NWChem DFT Module 2371 ----------------- 2372 2373 2374 2375 2376 Summary of "ao basis" -> "ao basis" (cartesian) 2377 ------------------------------------------------------------------------------ 2378 Tag Description Shells Functions and Types 2379 ---------------- ------------------------------ ------ --------------------- 2380 Ar user specified 8 19 4s3p1d 2381 2382 2383 Caching 1-el integrals 2384 2385 General Information 2386 ------------------- 2387 SCF calculation type: DFT 2388 Wavefunction type: closed shell. 2389 No. of atoms : 1 2390 No. of electrons : 18 2391 Alpha electrons : 9 2392 Beta electrons : 9 2393 Charge : 0 2394 Spin multiplicity: 1 2395 Use of symmetry is: off; symmetry adaption is: off 2396 Maximum number of iterations: 30 2397 AO basis - number of functions: 19 2398 number of shells: 8 2399 Convergence on energy requested: 1.00D-06 2400 Convergence on density requested: 1.00D-05 2401 Convergence on gradient requested: 5.00D-04 2402 2403 XC Information 2404 -------------- 2405 Slater Exchange Functional 1.000 local 2406 VWN V Correlation Functional 1.000 local 2407 2408 Grid Information 2409 ---------------- 2410 Grid used for XC integration: medium 2411 Radial quadrature: Mura-Knowles 2412 Angular quadrature: Lebedev. 2413 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 2414 --- ---------- --------- --------- --------- 2415 Ar 1.00 88 4.0 590 2416 Grid pruning is: on 2417 Number of quadrature shells: 88 2418 Spatial weights used: Erf1 2419 2420 Convergence Information 2421 ----------------------- 2422 Convergence aids based upon iterative change in 2423 total energy or number of iterations. 2424 Levelshifting, if invoked, occurs when the 2425 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2426 DIIS, if invoked, will attempt to extrapolate 2427 using up to (NFOCK): 10 stored Fock matrices. 2428 2429 Damping( 0%) Levelshifting(0.5) DIIS 2430 --------------- ------------------- --------------- 2431 dE on: start ASAP start 2432 dE off: 2 iters 30 iters 30 iters 2433 2434 2435 Screening Tolerance Information 2436 ------------------------------- 2437 Density screening/tol_rho: 1.00D-10 2438 AO Gaussian exp screening on grid/accAOfunc: 14 2439 CD Gaussian exp screening on grid/accCDfunc: 20 2440 XC Gaussian exp screening on grid/accXCfunc: 20 2441 Schwarz screening/accCoul: 1.00D-08 2442 2443 ================================== 2444 === Current Density Functional === 2445 ================================== 2446 2447 0.21000000 Hartree-Fock Exchange 2448 1.00000000 B97-1 Exchange (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) 2449 2450 Superposition of Atomic Density Guess 2451 ------------------------------------- 2452 2453 Sum of atomic energies: -526.71772032 2454 2455 Non-variational initial energy 2456 ------------------------------ 2457 2458 Total energy = -526.717720 2459 1-e energy = -727.986939 2460 2-e energy = 201.269218 2461 HOMO = -0.592639 2462 LUMO = 0.610043 2463 2464 Time after variat. SCF: 0.6 2465 Time prior to 1st pass: 0.6 2466 2467 #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% 2468 2469 2470 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 2471 Record size in doubles = 65536 No. of integs per rec = 43688 2472 Max. records in memory = 2 Max. records in file = 47499998 2473 No. of bits per label = 8 No. of bits per value = 64 2474 2475 2476File balance: exchanges= 0 moved= 0 time= 0.0 2477 2478 2479 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 2480 Record size in doubles = 12289 No. of grid_pts per rec = 3070 2481 Max. records in memory = 6 Max. recs in file = 253312716 2482 2483 2484 Memory utilization after 1st SCF pass: 2485 Heap Space remaining (MW): 12.90 12899989 2486 Stack Space remaining (MW): 13.11 13107002 2487 2488 convergence iter energy DeltaE RMS-Dens Diis-err time 2489 ---------------- ----- ----------------- --------- --------- --------- ------ 2490 d= 0,ls=0.0,diis 1 -526.4691496700 -5.26D+02 5.33D-03 1.08D-01 0.7 2491 d= 0,ls=0.0,diis 2 -526.4709100950 -1.76D-03 1.68D-03 6.78D-04 0.7 2492 d= 0,ls=0.0,diis 3 -526.4709387833 -2.87D-05 6.84D-04 1.55D-04 0.7 2493 d= 0,ls=0.0,diis 4 -526.4709580490 -1.93D-05 5.03D-05 9.65D-07 0.7 2494 d= 0,ls=0.0,diis 5 -526.4709581735 -1.25D-07 4.33D-07 7.14D-11 0.7 2495 2496 2497 Total DFT energy = -526.470958173490 2498 One electron energy = -727.861052876472 2499 Coulomb energy = 231.216997668050 2500 Exchange-Corr. energy = -29.826902965069 2501 Nuclear repulsion energy = 0.000000000000 2502 2503 Numeric. integr. density = 18.000000119536 2504 2505 Total iterative time = 0.1s 2506 2507 2508 2509 DFT Final Molecular Orbital Analysis 2510 ------------------------------------ 2511 2512 Vector 1 Occ=2.000000D+00 E=-1.150725D+02 2513 MO Center= -1.2D-18, 1.1D-18, 3.7D-19, r^2= 2.8D-03 2514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2515 ----- ------------ --------------- ----- ------------ --------------- 2516 1 0.996267 1 Ar s 2517 2518 Vector 2 Occ=2.000000D+00 E=-1.110300D+01 2519 MO Center= -1.0D-16, -4.6D-17, -7.9D-17, r^2= 5.7D-02 2520 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2521 ----- ------------ --------------- ----- ------------ --------------- 2522 2 1.046939 1 Ar s 1 -0.311681 1 Ar s 2523 2524 Vector 3 Occ=2.000000D+00 E=-8.642746D+00 2525 MO Center= 3.2D-17, 1.9D-17, -2.3D-17, r^2= 5.0D-02 2526 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2527 ----- ------------ --------------- ----- ------------ --------------- 2528 5 0.872900 1 Ar px 7 -0.414816 1 Ar pz 2529 6 0.240092 1 Ar py 2530 2531 Vector 4 Occ=2.000000D+00 E=-8.642746D+00 2532 MO Center= 4.1D-17, -1.4D-17, 7.9D-17, r^2= 5.0D-02 2533 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2534 ----- ------------ --------------- ----- ------------ --------------- 2535 7 0.865628 1 Ar pz 5 0.459766 1 Ar px 2536 6 -0.175990 1 Ar py 2537 2538 Vector 5 Occ=2.000000D+00 E=-8.642746D+00 2539 MO Center= -4.2D-18, 5.1D-17, 1.3D-17, r^2= 5.0D-02 2540 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2541 ----- ------------ --------------- ----- ------------ --------------- 2542 6 0.950291 1 Ar py 7 0.265114 1 Ar pz 2543 2544 Vector 6 Occ=2.000000D+00 E=-9.302293D-01 2545 MO Center= 8.9D-17, 1.7D-16, 6.0D-17, r^2= 6.5D-01 2546 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2547 ----- ------------ --------------- ----- ------------ --------------- 2548 3 0.638430 1 Ar s 4 0.454375 1 Ar s 2549 2 0.396658 1 Ar s 2550 2551 Vector 7 Occ=2.000000D+00 E=-3.875436D-01 2552 MO Center= -3.5D-18, -3.8D-17, 4.3D-18, r^2= 9.4D-01 2553 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2554 ----- ------------ --------------- ----- ------------ --------------- 2555 9 0.673505 1 Ar py 10 -0.417461 1 Ar pz 2556 12 0.284295 1 Ar py 6 -0.263881 1 Ar py 2557 13 -0.176216 1 Ar pz 7 0.163562 1 Ar pz 2558 8 -0.160816 1 Ar px 2559 2560 Vector 8 Occ=2.000000D+00 E=-3.875436D-01 2561 MO Center= -1.2D-16, -1.9D-17, -4.9D-17, r^2= 9.4D-01 2562 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2563 ----- ------------ --------------- ----- ------------ --------------- 2564 10 0.577490 1 Ar pz 9 0.442253 1 Ar py 2565 8 0.353076 1 Ar px 13 0.243766 1 Ar pz 2566 7 -0.226262 1 Ar pz 12 0.186681 1 Ar py 2567 6 -0.173276 1 Ar py 2568 2569 Vector 9 Occ=2.000000D+00 E=-3.875436D-01 2570 MO Center= -7.7D-17, -1.0D-16, 5.3D-17, r^2= 9.4D-01 2571 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2572 ----- ------------ --------------- ----- ------------ --------------- 2573 8 0.709380 1 Ar px 10 -0.382069 1 Ar pz 2574 11 0.299439 1 Ar px 5 -0.277937 1 Ar px 2575 13 -0.161276 1 Ar pz 2576 2577 Vector 10 Occ=0.000000D+00 E= 4.681928D-01 2578 MO Center= -9.5D-16, 7.9D-17, -5.8D-16, r^2= 2.5D+00 2579 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2580 ----- ------------ --------------- ----- ------------ --------------- 2581 11 1.011767 1 Ar px 8 -0.893399 1 Ar px 2582 13 0.655732 1 Ar pz 10 -0.579016 1 Ar pz 2583 5 0.250814 1 Ar px 7 0.162554 1 Ar pz 2584 2585 Vector 11 Occ=0.000000D+00 E= 4.681928D-01 2586 MO Center= 4.8D-16, 2.2D-16, -7.6D-16, r^2= 2.5D+00 2587 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2588 ----- ------------ --------------- ----- ------------ --------------- 2589 13 0.973087 1 Ar pz 10 -0.859244 1 Ar pz 2590 11 -0.657738 1 Ar px 8 0.580788 1 Ar px 2591 12 -0.288379 1 Ar py 9 0.254641 1 Ar py 2592 7 0.241225 1 Ar pz 5 -0.163051 1 Ar px 2593 2594 Vector 12 Occ=0.000000D+00 E= 4.681928D-01 2595 MO Center= 4.4D-17, -1.0D-15, -2.9D-16, r^2= 2.5D+00 2596 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2597 ----- ------------ --------------- ----- ------------ --------------- 2598 12 1.170681 1 Ar py 9 -1.033721 1 Ar py 2599 13 0.292912 1 Ar pz 6 0.290208 1 Ar py 2600 10 -0.258644 1 Ar pz 2601 2602 Vector 13 Occ=0.000000D+00 E= 5.780835D-01 2603 MO Center= 2.2D-16, 9.2D-16, 1.7D-15, r^2= 1.7D+00 2604 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2605 ----- ------------ --------------- ----- ------------ --------------- 2606 4 1.960077 1 Ar s 3 -1.317501 1 Ar s 2607 14 -0.264490 1 Ar dxx 17 -0.264490 1 Ar dyy 2608 19 -0.264490 1 Ar dzz 2609 2610 Vector 14 Occ=0.000000D+00 E= 9.630708D-01 2611 MO Center= -3.3D-17, -2.9D-16, -1.9D-18, r^2= 5.8D-01 2612 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2613 ----- ------------ --------------- ----- ------------ --------------- 2614 14 0.885442 1 Ar dxx 17 -0.844097 1 Ar dyy 2615 2616 Vector 15 Occ=0.000000D+00 E= 9.630708D-01 2617 MO Center= 9.0D-17, -1.6D-16, -2.7D-16, r^2= 5.8D-01 2618 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2619 ----- ------------ --------------- ----- ------------ --------------- 2620 19 0.913656 1 Ar dzz 18 -0.586746 1 Ar dyz 2621 17 -0.497886 1 Ar dyy 14 -0.415771 1 Ar dxx 2622 16 0.339404 1 Ar dxz 15 0.171720 1 Ar dxy 2623 2624 Vector 16 Occ=0.000000D+00 E= 9.630708D-01 2625 MO Center= 1.4D-16, 1.1D-16, 1.0D-16, r^2= 5.8D-01 2626 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2627 ----- ------------ --------------- ----- ------------ --------------- 2628 18 1.247141 1 Ar dyz 16 1.009616 1 Ar dxz 2629 15 0.626816 1 Ar dxy 2630 2631 Vector 17 Occ=0.000000D+00 E= 9.630708D-01 2632 MO Center= 6.5D-17, -6.7D-17, 4.8D-17, r^2= 5.8D-01 2633 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2634 ----- ------------ --------------- ----- ------------ --------------- 2635 15 1.410513 1 Ar dxy 16 -0.997150 1 Ar dxz 2636 2637 Vector 18 Occ=0.000000D+00 E= 9.630708D-01 2638 MO Center= 9.8D-17, -1.6D-16, -9.2D-17, r^2= 5.8D-01 2639 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2640 ----- ------------ --------------- ----- ------------ --------------- 2641 18 1.045431 1 Ar dyz 16 -0.931737 1 Ar dxz 2642 15 -0.766592 1 Ar dxy 19 0.387715 1 Ar dzz 2643 14 -0.202620 1 Ar dxx 17 -0.185096 1 Ar dyy 2644 2645 Vector 19 Occ=0.000000D+00 E= 4.298142D+00 2646 MO Center= 3.7D-17, -2.1D-17, -3.4D-17, r^2= 6.5D-01 2647 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2648 ----- ------------ --------------- ----- ------------ --------------- 2649 3 3.833928 1 Ar s 14 -2.023869 1 Ar dxx 2650 17 -2.023869 1 Ar dyy 19 -2.023869 1 Ar dzz 2651 4 0.908235 1 Ar s 2 0.678751 1 Ar s 2652 1 -0.197376 1 Ar s 2653 2654 2655 Parallel integral file used 4 records with 0 large values 2656 2657 ----------------------- 2658 Performance information 2659 ----------------------- 2660 2661 Timer overhead = 5.00D-07 seconds/call 2662 2663 Nr. of calls CPU time (s) Wall time (s) GFlops 2664 --------------- ------------------- ------------------------------ ------------------- 2665Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 2666dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.37E-4 2.38E-4 2.39E-4 4.78E-5 0.0 0.0 0.0 2667dft: gues 1 1 1 3.10E-2 3.20E-2 3.30E-2 3.33E-2 3.33E-2 3.33E-2 3.33E-2 0.0 0.0 0.0 2668dft: xc 5 5 5 9.40E-2 9.57E-2 9.80E-2 9.76E-2 9.76E-2 9.76E-2 1.95E-2 0.0 0.0 0.0 2669dft:xcrho 35 47 55 1.50E-2 1.57E-2 1.70E-2 1.41E-2 1.52E-2 1.63E-2 2.96E-4 0.0 0.0 0.0 2670dft:tabcd 35 47 55 1.80E-2 2.20E-2 2.50E-2 1.96E-2 2.08E-2 2.24E-2 4.07E-4 0.0 0.0 0.0 2671dft:ebf 35 47 55 1.50E-2 1.85E-2 2.40E-2 1.70E-2 1.92E-2 2.32E-2 4.21E-4 0.0 0.0 0.0 2672dft:excf 35 47 55 4.00E-3 6.50E-3 8.00E-3 6.32E-3 6.71E-3 7.11E-3 1.29E-4 0.0 0.0 0.0 2673dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 4.10E-4 4.11E-4 4.12E-4 6.87E-5 0.0 0.0 0.0 2674dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.90E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 2675dft:bld12 5 5 5 0.0 0.0 0.0 4.95E-4 4.97E-4 4.98E-4 9.96E-5 0.0 0.0 0.0 2676dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.76E-3 1.76E-3 1.76E-3 3.52E-4 0.0 0.0 0.0 2677dft:fockb 5 5 5 9.50E-2 9.67E-2 9.90E-2 9.80E-2 9.80E-2 9.80E-2 1.96E-2 0.0 0.0 0.0 2678dft:dgemm 41 41 41 0.0 0.0 0.0 1.09E-3 1.13E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 2679dft:scfen 1 1 1 2.00E-3 2.25E-3 3.00E-3 3.71E-3 3.71E-3 3.71E-3 3.71E-3 0.0 0.0 0.0 2680dft:scf 1 1 1 0.13 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 2681dft:total 1 1 1 0.14 0.15 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 2682 2683 The average no. of pstat calls per process was 2.69D+02 2684 with a timing overhead of 1.34D-04s 2685 2686 2687 Task times cpu: 0.2s wall: 0.2s 2688 2689 2690 NWChem Input Module 2691 ------------------- 2692 2693 2694 2695 NWChem DFT Module 2696 ----------------- 2697 2698 2699 2700 2701 Summary of "ao basis" -> "ao basis" (cartesian) 2702 ------------------------------------------------------------------------------ 2703 Tag Description Shells Functions and Types 2704 ---------------- ------------------------------ ------ --------------------- 2705 Ar user specified 8 19 4s3p1d 2706 2707 2708 Caching 1-el integrals 2709 2710 General Information 2711 ------------------- 2712 SCF calculation type: DFT 2713 Wavefunction type: closed shell. 2714 No. of atoms : 1 2715 No. of electrons : 18 2716 Alpha electrons : 9 2717 Beta electrons : 9 2718 Charge : 0 2719 Spin multiplicity: 1 2720 Use of symmetry is: off; symmetry adaption is: off 2721 Maximum number of iterations: 30 2722 AO basis - number of functions: 19 2723 number of shells: 8 2724 Convergence on energy requested: 1.00D-06 2725 Convergence on density requested: 1.00D-05 2726 Convergence on gradient requested: 5.00D-04 2727 2728 XC Information 2729 -------------- 2730 Slater Exchange Functional 1.000 local 2731 VWN V Correlation Functional 1.000 local 2732 2733 Grid Information 2734 ---------------- 2735 Grid used for XC integration: medium 2736 Radial quadrature: Mura-Knowles 2737 Angular quadrature: Lebedev. 2738 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 2739 --- ---------- --------- --------- --------- 2740 Ar 1.00 88 4.0 590 2741 Grid pruning is: on 2742 Number of quadrature shells: 88 2743 Spatial weights used: Erf1 2744 2745 Convergence Information 2746 ----------------------- 2747 Convergence aids based upon iterative change in 2748 total energy or number of iterations. 2749 Levelshifting, if invoked, occurs when the 2750 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2751 DIIS, if invoked, will attempt to extrapolate 2752 using up to (NFOCK): 10 stored Fock matrices. 2753 2754 Damping( 0%) Levelshifting(0.5) DIIS 2755 --------------- ------------------- --------------- 2756 dE on: start ASAP start 2757 dE off: 2 iters 30 iters 30 iters 2758 2759 2760 Screening Tolerance Information 2761 ------------------------------- 2762 Density screening/tol_rho: 1.00D-10 2763 AO Gaussian exp screening on grid/accAOfunc: 14 2764 CD Gaussian exp screening on grid/accCDfunc: 20 2765 XC Gaussian exp screening on grid/accXCfunc: 20 2766 Schwarz screening/accCoul: 1.00D-08 2767 2768 ================================== 2769 === Current Density Functional === 2770 ================================== 2771 2772 1.00000000 MPW91 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem.A 109, 5656 (2005) doi:10.1021/jp050536c) 2773 2774 Superposition of Atomic Density Guess 2775 ------------------------------------- 2776 2777 Sum of atomic energies: -526.71772032 2778 2779 Non-variational initial energy 2780 ------------------------------ 2781 2782 Total energy = -526.717720 2783 1-e energy = -727.986939 2784 2-e energy = 201.269218 2785 HOMO = -0.592639 2786 LUMO = 0.610043 2787 2788 Time after variat. SCF: 0.8 2789 Time prior to 1st pass: 0.8 2790 2791 #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% 2792 2793 2794 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 2795 Record size in doubles = 65536 No. of integs per rec = 43688 2796 Max. records in memory = 2 Max. records in file = 47499998 2797 No. of bits per label = 8 No. of bits per value = 64 2798 2799 2800File balance: exchanges= 0 moved= 0 time= 0.0 2801 2802 2803 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 2804 Record size in doubles = 12289 No. of grid_pts per rec = 3070 2805 Max. records in memory = 6 Max. recs in file = 253312716 2806 2807 2808 Memory utilization after 1st SCF pass: 2809 Heap Space remaining (MW): 12.90 12899989 2810 Stack Space remaining (MW): 13.11 13107002 2811 2812 convergence iter energy DeltaE RMS-Dens Diis-err time 2813 ---------------- ----- ----------------- --------- --------- --------- ------ 2814 d= 0,ls=0.0,diis 1 -526.7229895570 -5.27D+02 6.95D-03 2.02D-01 0.8 2815 d= 0,ls=0.0,diis 2 -526.7265215855 -3.53D-03 1.84D-03 1.09D-03 0.8 2816 d= 0,ls=0.0,diis 3 -526.7265424138 -2.08D-05 9.07D-04 2.37D-04 0.9 2817 d= 0,ls=0.0,diis 4 -526.7265710657 -2.87D-05 1.28D-04 5.97D-06 0.9 2818 d= 0,ls=0.0,diis 5 -526.7265718749 -8.09D-07 8.65D-08 2.51D-12 0.9 2819 2820 2821 Total DFT energy = -526.726571874853 2822 One electron energy = -727.857822999590 2823 Coulomb energy = 231.207860194695 2824 Exchange-Corr. energy = -30.076609069959 2825 Nuclear repulsion energy = 0.000000000000 2826 2827 Numeric. integr. density = 18.000000119517 2828 2829 Total iterative time = 0.1s 2830 2831 2832 2833 DFT Final Molecular Orbital Analysis 2834 ------------------------------------ 2835 2836 Vector 1 Occ=2.000000D+00 E=-1.142349D+02 2837 MO Center= 1.2D-18, 2.3D-18, -5.4D-19, r^2= 2.8D-03 2838 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2839 ----- ------------ --------------- ----- ------------ --------------- 2840 1 0.996274 1 Ar s 2841 2842 Vector 2 Occ=2.000000D+00 E=-1.079488D+01 2843 MO Center= -4.1D-17, -2.4D-17, -1.5D-17, r^2= 5.8D-02 2844 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2845 ----- ------------ --------------- ----- ------------ --------------- 2846 2 1.044502 1 Ar s 1 -0.310770 1 Ar s 2847 2848 Vector 3 Occ=2.000000D+00 E=-8.421273D+00 2849 MO Center= 1.0D-17, 1.3D-17, -2.9D-17, r^2= 5.0D-02 2850 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2851 ----- ------------ --------------- ----- ------------ --------------- 2852 7 0.843976 1 Ar pz 6 -0.498366 1 Ar py 2853 5 -0.172209 1 Ar px 2854 2855 Vector 4 Occ=2.000000D+00 E=-8.421273D+00 2856 MO Center= -1.8D-17, 2.3D-17, -1.5D-17, r^2= 5.0D-02 2857 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2858 ----- ------------ --------------- ----- ------------ --------------- 2859 6 0.734541 1 Ar py 5 -0.594238 1 Ar px 2860 7 0.312494 1 Ar pz 2861 2862 Vector 5 Occ=2.000000D+00 E=-8.421273D+00 2863 MO Center= 5.0D-17, 2.8D-17, 2.6D-17, r^2= 5.0D-02 2864 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2865 ----- ------------ --------------- ----- ------------ --------------- 2866 5 0.779453 1 Ar px 6 0.449891 1 Ar py 2867 7 0.424703 1 Ar pz 2868 2869 Vector 6 Occ=2.000000D+00 E=-8.421281D-01 2870 MO Center= -7.8D-17, -2.6D-16, -6.6D-17, r^2= 6.5D-01 2871 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2872 ----- ------------ --------------- ----- ------------ --------------- 2873 3 0.654037 1 Ar s 4 0.453847 1 Ar s 2874 2 0.401350 1 Ar s 2875 2876 Vector 7 Occ=2.000000D+00 E=-3.388177D-01 2877 MO Center= -1.9D-17, 1.7D-16, -7.9D-18, r^2= 9.4D-01 2878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2879 ----- ------------ --------------- ----- ------------ --------------- 2880 9 0.803265 1 Ar py 12 0.339035 1 Ar py 2881 6 -0.315920 1 Ar py 2882 2883 Vector 8 Occ=2.000000D+00 E=-3.388177D-01 2884 MO Center= -2.6D-17, -4.0D-17, 2.0D-16, r^2= 9.4D-01 2885 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2886 ----- ------------ --------------- ----- ------------ --------------- 2887 10 0.805090 1 Ar pz 13 0.339805 1 Ar pz 2888 7 -0.316638 1 Ar pz 2889 2890 Vector 9 Occ=2.000000D+00 E=-3.388177D-01 2891 MO Center= 9.8D-18, 3.8D-17, -7.9D-17, r^2= 9.4D-01 2892 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2893 ----- ------------ --------------- ----- ------------ --------------- 2894 8 0.806240 1 Ar px 11 0.340291 1 Ar px 2895 5 -0.317090 1 Ar px 2896 2897 Vector 10 Occ=0.000000D+00 E= 4.192131D-01 2898 MO Center= -8.7D-17, -3.7D-16, -1.1D-15, r^2= 2.5D+00 2899 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2900 ----- ------------ --------------- ----- ------------ --------------- 2901 13 1.166635 1 Ar pz 10 -1.030110 1 Ar pz 2902 12 0.315704 1 Ar py 7 0.290135 1 Ar pz 2903 9 -0.278759 1 Ar py 2904 2905 Vector 11 Occ=0.000000D+00 E= 4.192131D-01 2906 MO Center= 7.5D-17, 1.6D-15, -4.3D-16, r^2= 2.5D+00 2907 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2908 ----- ------------ --------------- ----- ------------ --------------- 2909 12 1.167432 1 Ar py 9 -1.030814 1 Ar py 2910 13 -0.315912 1 Ar pz 6 0.290333 1 Ar py 2911 10 0.278942 1 Ar pz 2912 2913 Vector 12 Occ=0.000000D+00 E= 4.192131D-01 2914 MO Center= -2.1D-15, -5.0D-17, 1.5D-16, r^2= 2.5D+00 2915 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2916 ----- ------------ --------------- ----- ------------ --------------- 2917 11 1.208597 1 Ar px 8 -1.067161 1 Ar px 2918 5 0.300571 1 Ar px 2919 2920 Vector 13 Occ=0.000000D+00 E= 5.246005D-01 2921 MO Center= 2.0D-15, -1.1D-15, 1.5D-15, r^2= 1.7D+00 2922 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2923 ----- ------------ --------------- ----- ------------ --------------- 2924 4 1.956904 1 Ar s 3 -1.333182 1 Ar s 2925 14 -0.255551 1 Ar dxx 17 -0.255551 1 Ar dyy 2926 19 -0.255551 1 Ar dzz 2927 2928 Vector 14 Occ=0.000000D+00 E= 8.952353D-01 2929 MO Center= 1.9D-17, -8.1D-17, -1.9D-16, r^2= 5.8D-01 2930 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2931 ----- ------------ --------------- ----- ------------ --------------- 2932 19 0.949269 1 Ar dzz 17 -0.746316 1 Ar dyy 2933 14 -0.202954 1 Ar dxx 2934 2935 Vector 15 Occ=0.000000D+00 E= 8.952353D-01 2936 MO Center= -1.0D-16, 6.3D-17, 8.5D-18, r^2= 5.8D-01 2937 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2938 ----- ------------ --------------- ----- ------------ --------------- 2939 14 0.978000 1 Ar dxx 17 -0.664123 1 Ar dyy 2940 19 -0.313877 1 Ar dzz 2941 2942 Vector 16 Occ=0.000000D+00 E= 8.952353D-01 2943 MO Center= -1.8D-17, 7.2D-17, 5.4D-17, r^2= 5.8D-01 2944 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2945 ----- ------------ --------------- ----- ------------ --------------- 2946 18 1.645273 1 Ar dyz 15 -0.419722 1 Ar dxy 2947 16 -0.340365 1 Ar dxz 2948 2949 Vector 17 Occ=0.000000D+00 E= 8.952353D-01 2950 MO Center= 4.2D-17, 2.2D-17, -2.0D-17, r^2= 5.8D-01 2951 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2952 ----- ------------ --------------- ----- ------------ --------------- 2953 16 1.672366 1 Ar dxz 15 -0.369907 1 Ar dxy 2954 18 0.251493 1 Ar dyz 2955 2956 Vector 18 Occ=0.000000D+00 E= 8.952353D-01 2957 MO Center= 1.0D-16, 8.6D-17, 3.0D-17, r^2= 5.8D-01 2958 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2959 ----- ------------ --------------- ----- ------------ --------------- 2960 15 1.638263 1 Ar dxy 18 0.477413 1 Ar dyz 2961 16 0.288181 1 Ar dxz 2962 2963 Vector 19 Occ=0.000000D+00 E= 4.172566D+00 2964 MO Center= 1.4D-17, -3.7D-17, -5.7D-17, r^2= 6.5D-01 2965 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2966 ----- ------------ --------------- ----- ------------ --------------- 2967 3 3.825923 1 Ar s 14 -2.025057 1 Ar dxx 2968 17 -2.025057 1 Ar dyy 19 -2.025057 1 Ar dzz 2969 4 0.915312 1 Ar s 2 0.679733 1 Ar s 2970 1 -0.197434 1 Ar s 2971 2972 2973 Parallel integral file used 4 records with 0 large values 2974 2975 ----------------------- 2976 Performance information 2977 ----------------------- 2978 2979 Timer overhead = 4.00D-07 seconds/call 2980 2981 Nr. of calls CPU time (s) Wall time (s) GFlops 2982 --------------- ------------------- ------------------------------ ------------------- 2983Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 2984dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.33E-4 2.35E-4 2.37E-4 4.74E-5 0.0 0.0 0.0 2985dft: gues 1 1 1 3.20E-2 3.25E-2 3.30E-2 3.33E-2 3.33E-2 3.33E-2 3.33E-2 0.0 0.0 0.0 2986dft: xc 5 5 5 9.80E-2 9.85E-2 9.90E-2 0.10 0.10 0.10 2.02E-2 0.0 0.0 0.0 2987dft:xcrho 35 47 60 1.30E-2 1.42E-2 1.50E-2 1.40E-2 1.48E-2 1.54E-2 2.56E-4 0.0 0.0 0.0 2988dft:tabcd 35 47 60 1.90E-2 2.22E-2 2.40E-2 1.88E-2 2.11E-2 2.28E-2 3.81E-4 0.0 0.0 0.0 2989dft:ebf 35 47 60 1.50E-2 1.80E-2 2.30E-2 1.68E-2 1.91E-2 2.36E-2 3.93E-4 0.0 0.0 0.0 2990dft:excf 35 47 60 5.00E-3 9.00E-3 1.30E-2 9.11E-3 9.62E-3 1.04E-2 1.73E-4 0.0 0.0 0.0 2991dft:diag 6 6 6 0.0 0.0 0.0 3.99E-4 4.00E-4 4.03E-4 6.72E-5 0.0 0.0 0.0 2992dft:vcoul 5 5 5 0.0 0.0 0.0 3.74E-5 3.86E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 2993dft:bld12 5 5 5 0.0 0.0 0.0 5.00E-4 5.01E-4 5.03E-4 1.01E-4 0.0 0.0 0.0 2994dft:diis 5 5 5 0.0 0.0 0.0 1.77E-3 1.77E-3 1.77E-3 3.54E-4 0.0 0.0 0.0 2995dft:fockb 5 5 5 9.90E-2 9.95E-2 0.10 0.10 0.10 0.10 2.03E-2 0.0 0.0 0.0 2996dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.10E-3 1.14E-3 1.16E-3 2.83E-5 0.0 0.0 0.0 2997dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 3.60E-3 3.60E-3 3.60E-3 3.60E-3 0.0 0.0 0.0 2998dft:scf 1 1 1 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 2999dft:total 1 1 1 0.15 0.15 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 3000 3001 The average no. of pstat calls per process was 2.69D+02 3002 with a timing overhead of 1.08D-04s 3003 3004 3005 Task times cpu: 0.2s wall: 0.2s 3006 3007 3008 NWChem Input Module 3009 ------------------- 3010 3011 3012 3013 NWChem DFT Module 3014 ----------------- 3015 3016 3017 3018 3019 Summary of "ao basis" -> "ao basis" (cartesian) 3020 ------------------------------------------------------------------------------ 3021 Tag Description Shells Functions and Types 3022 ---------------- ------------------------------ ------ --------------------- 3023 Ar user specified 8 19 4s3p1d 3024 3025 3026 Caching 1-el integrals 3027 3028 General Information 3029 ------------------- 3030 SCF calculation type: DFT 3031 Wavefunction type: closed shell. 3032 No. of atoms : 1 3033 No. of electrons : 18 3034 Alpha electrons : 9 3035 Beta electrons : 9 3036 Charge : 0 3037 Spin multiplicity: 1 3038 Use of symmetry is: off; symmetry adaption is: off 3039 Maximum number of iterations: 30 3040 AO basis - number of functions: 19 3041 number of shells: 8 3042 Convergence on energy requested: 1.00D-06 3043 Convergence on density requested: 1.00D-05 3044 Convergence on gradient requested: 5.00D-04 3045 3046 XC Information 3047 -------------- 3048 Slater Exchange Functional 1.000 local 3049 VWN V Correlation Functional 1.000 local 3050 3051 Grid Information 3052 ---------------- 3053 Grid used for XC integration: medium 3054 Radial quadrature: Mura-Knowles 3055 Angular quadrature: Lebedev. 3056 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 3057 --- ---------- --------- --------- --------- 3058 Ar 1.00 88 4.0 590 3059 Grid pruning is: on 3060 Number of quadrature shells: 88 3061 Spatial weights used: Erf1 3062 3063 Convergence Information 3064 ----------------------- 3065 Convergence aids based upon iterative change in 3066 total energy or number of iterations. 3067 Levelshifting, if invoked, occurs when the 3068 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 3069 DIIS, if invoked, will attempt to extrapolate 3070 using up to (NFOCK): 10 stored Fock matrices. 3071 3072 Damping( 0%) Levelshifting(0.5) DIIS 3073 --------------- ------------------- --------------- 3074 dE on: start ASAP start 3075 dE off: 2 iters 30 iters 30 iters 3076 3077 3078 Screening Tolerance Information 3079 ------------------------------- 3080 Density screening/tol_rho: 1.00D-10 3081 AO Gaussian exp screening on grid/accAOfunc: 14 3082 CD Gaussian exp screening on grid/accCDfunc: 20 3083 XC Gaussian exp screening on grid/accXCfunc: 20 3084 Schwarz screening/accCoul: 1.00D-08 3085 3086 ================================== 3087 === Current Density Functional === 3088 ================================== 3089 3090 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) 3091 3092 Superposition of Atomic Density Guess 3093 ------------------------------------- 3094 3095 Sum of atomic energies: -526.71772032 3096 3097 Non-variational initial energy 3098 ------------------------------ 3099 3100 Total energy = -526.717720 3101 1-e energy = -727.986939 3102 2-e energy = 201.269218 3103 HOMO = -0.592639 3104 LUMO = 0.610043 3105 3106 Time after variat. SCF: 0.9 3107 Time prior to 1st pass: 0.9 3108 3109 #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% 3110 3111 3112 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 3113 Record size in doubles = 65536 No. of integs per rec = 43688 3114 Max. records in memory = 2 Max. records in file = 47499998 3115 No. of bits per label = 8 No. of bits per value = 64 3116 3117 3118File balance: exchanges= 0 moved= 0 time= 0.0 3119 3120 3121 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 3122 Record size in doubles = 12289 No. of grid_pts per rec = 3070 3123 Max. records in memory = 6 Max. recs in file = 253312716 3124 3125 3126 Memory utilization after 1st SCF pass: 3127 Heap Space remaining (MW): 12.90 12899989 3128 Stack Space remaining (MW): 13.11 13107002 3129 3130 convergence iter energy DeltaE RMS-Dens Diis-err time 3131 ---------------- ----- ----------------- --------- --------- --------- ------ 3132 d= 0,ls=0.0,diis 1 -526.7466014937 -5.27D+02 5.60D-03 1.14D-01 1.0 3133 d= 0,ls=0.0,diis 2 -526.7483649363 -1.76D-03 2.52D-03 6.87D-04 1.0 3134 d= 0,ls=0.0,diis 3 -526.7483973435 -3.24D-05 1.15D-03 5.07D-04 1.0 3135 d= 0,ls=0.0,diis 4 -526.7484629652 -6.56D-05 1.74D-05 1.08D-07 1.0 3136 d= 0,ls=0.0,diis 5 -526.7484629808 -1.56D-08 7.04D-09 1.47D-14 1.0 3137 3138 3139 Total DFT energy = -526.748462980832 3140 One electron energy = -728.166824943580 3141 Coulomb energy = 231.546644088822 3142 Exchange-Corr. energy = -30.128282126074 3143 Nuclear repulsion energy = 0.000000000000 3144 3145 Numeric. integr. density = 18.000000114226 3146 3147 Total iterative time = 0.1s 3148 3149 3150 3151 DFT Final Molecular Orbital Analysis 3152 ------------------------------------ 3153 3154 Vector 1 Occ=2.000000D+00 E=-1.141489D+02 3155 MO Center= -8.5D-19, 1.0D-18, -3.6D-18, r^2= 2.8D-03 3156 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3157 ----- ------------ --------------- ----- ------------ --------------- 3158 1 0.996222 1 Ar s 3159 3160 Vector 2 Occ=2.000000D+00 E=-1.082532D+01 3161 MO Center= -1.2D-17, 4.6D-18, 3.8D-17, r^2= 5.7D-02 3162 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3163 ----- ------------ --------------- ----- ------------ --------------- 3164 2 1.047097 1 Ar s 1 -0.311732 1 Ar s 3165 3166 Vector 3 Occ=2.000000D+00 E=-8.440056D+00 3167 MO Center= -1.5D-17, 2.3D-17, -1.2D-17, r^2= 5.0D-02 3168 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3169 ----- ------------ --------------- ----- ------------ --------------- 3170 7 0.824648 1 Ar pz 5 0.412725 1 Ar px 3171 6 -0.376324 1 Ar py 3172 3173 Vector 4 Occ=2.000000D+00 E=-8.440056D+00 3174 MO Center= 8.8D-18, -5.9D-18, -1.0D-17, r^2= 5.0D-02 3175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3176 ----- ------------ --------------- ----- ------------ --------------- 3177 5 0.816196 1 Ar px 6 0.548450 1 Ar py 3178 7 -0.158212 1 Ar pz 3179 3180 Vector 5 Occ=2.000000D+00 E=-8.440056D+00 3181 MO Center= -5.0D-18, 3.0D-17, 1.5D-17, r^2= 5.0D-02 3182 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3183 ----- ------------ --------------- ----- ------------ --------------- 3184 6 0.741342 1 Ar py 7 0.535659 1 Ar pz 3185 5 -0.394318 1 Ar px 3186 3187 Vector 6 Occ=2.000000D+00 E=-8.485055D-01 3188 MO Center= 7.5D-17, -2.4D-16, -4.6D-16, r^2= 6.5D-01 3189 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3190 ----- ------------ --------------- ----- ------------ --------------- 3191 3 0.637313 1 Ar s 4 0.446394 1 Ar s 3192 2 0.395820 1 Ar s 3193 3194 Vector 7 Occ=2.000000D+00 E=-3.417450D-01 3195 MO Center= 2.8D-17, 3.0D-16, -6.7D-17, r^2= 9.3D-01 3196 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3197 ----- ------------ --------------- ----- ------------ --------------- 3198 9 0.812548 1 Ar py 12 0.332500 1 Ar py 3199 6 -0.317344 1 Ar py 3200 3201 Vector 8 Occ=2.000000D+00 E=-3.417450D-01 3202 MO Center= -1.8D-16, -1.1D-16, 2.0D-16, r^2= 9.3D-01 3203 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3204 ----- ------------ --------------- ----- ------------ --------------- 3205 10 0.642688 1 Ar pz 8 -0.501231 1 Ar px 3206 13 0.262992 1 Ar pz 7 -0.251004 1 Ar pz 3207 11 -0.205107 1 Ar px 5 0.195758 1 Ar px 3208 3209 Vector 9 Occ=2.000000D+00 E=-3.417450D-01 3210 MO Center= 2.2D-16, -1.8D-17, 5.4D-17, r^2= 9.3D-01 3211 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3212 ----- ------------ --------------- ----- ------------ --------------- 3213 8 0.641934 1 Ar px 10 0.498585 1 Ar pz 3214 11 0.262684 1 Ar px 5 -0.250710 1 Ar px 3215 13 0.204024 1 Ar pz 7 -0.194724 1 Ar pz 3216 3217 Vector 10 Occ=0.000000D+00 E= 4.337016D-01 3218 MO Center= -9.9D-17, -1.9D-15, -6.9D-17, r^2= 2.5D+00 3219 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3220 ----- ------------ --------------- ----- ------------ --------------- 3221 12 1.210651 1 Ar py 9 -1.061989 1 Ar py 3222 6 0.297295 1 Ar py 3223 3224 Vector 11 Occ=0.000000D+00 E= 4.337016D-01 3225 MO Center= -8.1D-16, -5.9D-17, 1.1D-16, r^2= 2.5D+00 3226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3227 ----- ------------ --------------- ----- ------------ --------------- 3228 11 1.203431 1 Ar px 8 -1.055655 1 Ar px 3229 5 0.295522 1 Ar px 3230 3231 Vector 12 Occ=0.000000D+00 E= 4.337016D-01 3232 MO Center= -1.3D-17, -7.5D-17, 9.9D-17, r^2= 2.5D+00 3233 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3234 ----- ------------ --------------- ----- ------------ --------------- 3235 13 1.203122 1 Ar pz 10 -1.055384 1 Ar pz 3236 7 0.295446 1 Ar pz 3237 3238 Vector 13 Occ=0.000000D+00 E= 5.414705D-01 3239 MO Center= 7.5D-16, 2.1D-15, -4.1D-17, r^2= 1.7D+00 3240 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3241 ----- ------------ --------------- ----- ------------ --------------- 3242 4 1.957937 1 Ar s 3 -1.330736 1 Ar s 3243 14 -0.256321 1 Ar dxx 17 -0.256321 1 Ar dyy 3244 19 -0.256321 1 Ar dzz 3245 3246 Vector 14 Occ=0.000000D+00 E= 8.856641D-01 3247 MO Center= 8.1D-17, -9.9D-17, -1.8D-17, r^2= 5.8D-01 3248 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3249 ----- ------------ --------------- ----- ------------ --------------- 3250 17 -0.889970 1 Ar dyy 14 0.839418 1 Ar dxx 3251 3252 Vector 15 Occ=0.000000D+00 E= 8.856641D-01 3253 MO Center= 1.1D-16, -1.4D-18, 1.2D-16, r^2= 5.8D-01 3254 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3255 ----- ------------ --------------- ----- ------------ --------------- 3256 19 0.990566 1 Ar dzz 14 -0.536687 1 Ar dxx 3257 17 -0.453879 1 Ar dyy 16 0.186764 1 Ar dxz 3258 3259 Vector 16 Occ=0.000000D+00 E= 8.856641D-01 3260 MO Center= 1.2D-16, -6.3D-17, 2.4D-17, r^2= 5.8D-01 3261 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3262 ----- ------------ --------------- ----- ------------ --------------- 3263 16 1.430384 1 Ar dxz 15 0.814943 1 Ar dxy 3264 18 -0.490104 1 Ar dyz 3265 3266 Vector 17 Occ=0.000000D+00 E= 8.856641D-01 3267 MO Center= -9.7D-18, 6.6D-17, -3.2D-17, r^2= 5.8D-01 3268 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3269 ----- ------------ --------------- ----- ------------ --------------- 3270 15 1.516144 1 Ar dxy 16 -0.830815 1 Ar dxz 3271 3272 Vector 18 Occ=0.000000D+00 E= 8.856641D-01 3273 MO Center= 9.1D-17, 2.7D-16, 5.6D-17, r^2= 5.8D-01 3274 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3275 ----- ------------ --------------- ----- ------------ --------------- 3276 18 1.657710 1 Ar dyz 16 0.478188 1 Ar dxz 3277 15 0.150546 1 Ar dxy 3278 3279 Vector 19 Occ=0.000000D+00 E= 4.194728D+00 3280 MO Center= -8.1D-17, -1.1D-17, -3.3D-17, r^2= 6.5D-01 3281 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3282 ----- ------------ --------------- ----- ------------ --------------- 3283 3 3.829533 1 Ar s 14 -2.024896 1 Ar dxx 3284 17 -2.024896 1 Ar dyy 19 -2.024896 1 Ar dzz 3285 4 0.916762 1 Ar s 2 0.678991 1 Ar s 3286 1 -0.197212 1 Ar s 3287 3288 3289 Parallel integral file used 4 records with 0 large values 3290 3291 ----------------------- 3292 Performance information 3293 ----------------------- 3294 3295 Timer overhead = 3.00D-07 seconds/call 3296 3297 Nr. of calls CPU time (s) Wall time (s) GFlops 3298 --------------- ------------------- ------------------------------ ------------------- 3299Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 3300dft: 1-e 5 5 5 0.0 0.0 0.0 2.27E-4 2.30E-4 2.33E-4 4.66E-5 0.0 0.0 0.0 3301dft: gues 1 1 1 3.10E-2 3.30E-2 3.40E-2 3.39E-2 3.39E-2 3.39E-2 3.39E-2 0.0 0.0 0.0 3302dft: xc 5 5 5 9.10E-2 9.27E-2 9.40E-2 9.35E-2 9.35E-2 9.35E-2 1.87E-2 0.0 0.0 0.0 3303dft:xcrho 40 47 55 1.40E-2 1.47E-2 1.60E-2 1.40E-2 1.47E-2 1.54E-2 2.81E-4 0.0 0.0 0.0 3304dft:tabcd 40 47 55 1.90E-2 2.02E-2 2.30E-2 2.04E-2 2.06E-2 2.09E-2 3.80E-4 0.0 0.0 0.0 3305dft:ebf 40 47 55 1.70E-2 1.82E-2 2.10E-2 1.78E-2 1.89E-2 2.11E-2 3.84E-4 0.0 0.0 0.0 3306dft:excf 40 47 55 7.00E-3 9.00E-3 1.10E-2 7.23E-3 7.73E-3 8.16E-3 1.48E-4 0.0 0.0 0.0 3307dft:diag 6 6 6 0.0 0.0 0.0 3.96E-4 3.97E-4 4.00E-4 6.67E-5 0.0 0.0 0.0 3308dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.80E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 3309dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 5.00E-4 5.01E-4 5.02E-4 1.00E-4 0.0 0.0 0.0 3310dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 1.76E-3 1.76E-3 1.76E-3 3.52E-4 0.0 0.0 0.0 3311dft:fockb 5 5 5 9.10E-2 9.27E-2 9.40E-2 9.40E-2 9.40E-2 9.40E-2 1.88E-2 0.0 0.0 0.0 3312dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 1.10E-3 1.14E-3 1.16E-3 2.83E-5 0.0 0.0 0.0 3313dft:scfen 1 1 1 0.0 2.00E-3 3.00E-3 3.56E-3 3.56E-3 3.56E-3 3.56E-3 0.0 0.0 0.0 3314dft:scf 1 1 1 0.13 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 3315dft:total 1 1 1 0.14 0.14 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 3316 3317 The average no. of pstat calls per process was 2.69D+02 3318 with a timing overhead of 8.07D-05s 3319 3320 3321 Task times cpu: 0.1s wall: 0.2s 3322 3323 3324 NWChem Input Module 3325 ------------------- 3326 3327 3328 3329 NWChem DFT Module 3330 ----------------- 3331 3332 3333 3334 3335 Summary of "ao basis" -> "ao basis" (cartesian) 3336 ------------------------------------------------------------------------------ 3337 Tag Description Shells Functions and Types 3338 ---------------- ------------------------------ ------ --------------------- 3339 Ar user specified 8 19 4s3p1d 3340 3341 3342 Caching 1-el integrals 3343 3344 General Information 3345 ------------------- 3346 SCF calculation type: DFT 3347 Wavefunction type: closed shell. 3348 No. of atoms : 1 3349 No. of electrons : 18 3350 Alpha electrons : 9 3351 Beta electrons : 9 3352 Charge : 0 3353 Spin multiplicity: 1 3354 Use of symmetry is: off; symmetry adaption is: off 3355 Maximum number of iterations: 30 3356 AO basis - number of functions: 19 3357 number of shells: 8 3358 Convergence on energy requested: 1.00D-06 3359 Convergence on density requested: 1.00D-05 3360 Convergence on gradient requested: 5.00D-04 3361 3362 XC Information 3363 -------------- 3364 Slater Exchange Functional 1.000 local 3365 VWN V Correlation Functional 1.000 local 3366 3367 Grid Information 3368 ---------------- 3369 Grid used for XC integration: medium 3370 Radial quadrature: Mura-Knowles 3371 Angular quadrature: Lebedev. 3372 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 3373 --- ---------- --------- --------- --------- 3374 Ar 1.00 88 4.0 590 3375 Grid pruning is: on 3376 Number of quadrature shells: 88 3377 Spatial weights used: Erf1 3378 3379 Convergence Information 3380 ----------------------- 3381 Convergence aids based upon iterative change in 3382 total energy or number of iterations. 3383 Levelshifting, if invoked, occurs when the 3384 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 3385 DIIS, if invoked, will attempt to extrapolate 3386 using up to (NFOCK): 10 stored Fock matrices. 3387 3388 Damping( 0%) Levelshifting(0.5) DIIS 3389 --------------- ------------------- --------------- 3390 dE on: start ASAP start 3391 dE off: 2 iters 30 iters 30 iters 3392 3393 3394 Screening Tolerance Information 3395 ------------------------------- 3396 Density screening/tol_rho: 1.00D-10 3397 AO Gaussian exp screening on grid/accAOfunc: 14 3398 CD Gaussian exp screening on grid/accCDfunc: 20 3399 XC Gaussian exp screening on grid/accXCfunc: 20 3400 Schwarz screening/accCoul: 1.00D-08 3401 3402 ================================== 3403 === Current Density Functional === 3404 ================================== 3405 3406 1.00000000 PW91 Exchange (JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, C. Fiolhais, Phys.Rev. B 46, 6671 (1992) doi:10.1021/jp050536c) 3407 3408 Superposition of Atomic Density Guess 3409 ------------------------------------- 3410 3411 Sum of atomic energies: -526.71772032 3412 3413 Non-variational initial energy 3414 ------------------------------ 3415 3416 Total energy = -526.717720 3417 1-e energy = -727.986939 3418 2-e energy = 201.269218 3419 HOMO = -0.592639 3420 LUMO = 0.610043 3421 3422 Time after variat. SCF: 1.1 3423 Time prior to 1st pass: 1.1 3424 3425 #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% 3426 3427 3428 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 3429 Record size in doubles = 65536 No. of integs per rec = 43688 3430 Max. records in memory = 2 Max. records in file = 47499998 3431 No. of bits per label = 8 No. of bits per value = 64 3432 3433 3434File balance: exchanges= 0 moved= 0 time= 0.0 3435 3436 3437 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 3438 Record size in doubles = 12289 No. of grid_pts per rec = 3070 3439 Max. records in memory = 6 Max. recs in file = 253312716 3440 3441 3442 Memory utilization after 1st SCF pass: 3443 Heap Space remaining (MW): 12.90 12899989 3444 Stack Space remaining (MW): 13.11 13107002 3445 3446 convergence iter energy DeltaE RMS-Dens Diis-err time 3447 ---------------- ----- ----------------- --------- --------- --------- ------ 3448 d= 0,ls=0.0,diis 1 -526.6863288056 -5.27D+02 7.16D-03 2.07D-01 1.1 3449 d= 0,ls=0.0,diis 2 -526.6899485711 -3.62D-03 2.16D-03 1.28D-03 1.1 3450 d= 0,ls=0.0,diis 3 -526.6899724773 -2.39D-05 1.07D-03 3.44D-04 1.2 3451 d= 0,ls=0.0,diis 4 -526.6900147848 -4.23D-05 1.27D-04 5.93D-06 1.2 3452 d= 0,ls=0.0,diis 5 -526.6900155922 -8.07D-07 1.06D-07 3.92D-12 1.2 3453 3454 3455 Total DFT energy = -526.690015592152 3456 One electron energy = -727.839441431940 3457 Coulomb energy = 231.187913316661 3458 Exchange-Corr. energy = -30.038487476872 3459 Nuclear repulsion energy = 0.000000000000 3460 3461 Numeric. integr. density = 18.000000119932 3462 3463 Total iterative time = 0.1s 3464 3465 3466 3467 DFT Final Molecular Orbital Analysis 3468 ------------------------------------ 3469 3470 Vector 1 Occ=2.000000D+00 E=-1.142295D+02 3471 MO Center= -2.0D-18, 2.6D-18, -2.9D-18, r^2= 2.8D-03 3472 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3473 ----- ------------ --------------- ----- ------------ --------------- 3474 1 0.996265 1 Ar s 3475 3476 Vector 2 Occ=2.000000D+00 E=-1.079496D+01 3477 MO Center= -6.5D-17, -2.7D-18, 1.5D-16, r^2= 5.8D-02 3478 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3479 ----- ------------ --------------- ----- ------------ --------------- 3480 2 1.044420 1 Ar s 1 -0.310762 1 Ar s 3481 3482 Vector 3 Occ=2.000000D+00 E=-8.422048D+00 3483 MO Center= -3.5D-18, -3.8D-19, 4.8D-18, r^2= 5.0D-02 3484 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3485 ----- ------------ --------------- ----- ------------ --------------- 3486 5 0.771626 1 Ar px 7 0.596086 1 Ar pz 3487 6 0.198887 1 Ar py 3488 3489 Vector 4 Occ=2.000000D+00 E=-8.422048D+00 3490 MO Center= 7.5D-17, 5.9D-17, -8.4D-17, r^2= 5.0D-02 3491 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3492 ----- ------------ --------------- ----- ------------ --------------- 3493 7 0.793273 1 Ar pz 5 -0.551138 1 Ar px 3494 6 -0.239262 1 Ar py 3495 3496 Vector 5 Occ=2.000000D+00 E=-8.422048D+00 3497 MO Center= 2.8D-18, 3.8D-17, -8.7D-18, r^2= 5.0D-02 3498 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3499 ----- ------------ --------------- ----- ------------ --------------- 3500 6 0.945240 1 Ar py 5 -0.301863 1 Ar px 3501 3502 Vector 6 Occ=2.000000D+00 E=-8.423878D-01 3503 MO Center= 1.8D-16, -1.0D-16, -1.7D-16, r^2= 6.5D-01 3504 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3505 ----- ------------ --------------- ----- ------------ --------------- 3506 3 0.654899 1 Ar s 4 0.453394 1 Ar s 3507 2 0.401502 1 Ar s 3508 3509 Vector 7 Occ=2.000000D+00 E=-3.391854D-01 3510 MO Center= -1.3D-16, -6.3D-17, -1.8D-18, r^2= 9.4D-01 3511 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3512 ----- ------------ --------------- ----- ------------ --------------- 3513 9 0.802359 1 Ar py 12 0.339464 1 Ar py 3514 6 -0.315656 1 Ar py 3515 3516 Vector 8 Occ=2.000000D+00 E=-3.391854D-01 3517 MO Center= -1.7D-16, 2.9D-19, 4.1D-17, r^2= 9.4D-01 3518 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3519 ----- ------------ --------------- ----- ------------ --------------- 3520 8 0.567060 1 Ar px 10 -0.567937 1 Ar pz 3521 11 0.239913 1 Ar px 13 -0.240284 1 Ar pz 3522 5 -0.223087 1 Ar px 7 0.223431 1 Ar pz 3523 3524 Vector 9 Occ=2.000000D+00 E=-3.391854D-01 3525 MO Center= -1.1D-18, 6.5D-17, -4.4D-18, r^2= 9.4D-01 3526 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3527 ----- ------------ --------------- ----- ------------ --------------- 3528 8 0.570161 1 Ar px 10 0.572277 1 Ar pz 3529 11 0.241225 1 Ar px 13 0.242120 1 Ar pz 3530 5 -0.224306 1 Ar px 7 -0.225139 1 Ar pz 3531 3532 Vector 10 Occ=0.000000D+00 E= 4.161429D-01 3533 MO Center= -1.7D-16, 1.5D-15, -1.1D-17, r^2= 2.5D+00 3534 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3535 ----- ------------ --------------- ----- ------------ --------------- 3536 12 1.204916 1 Ar py 9 -1.064454 1 Ar py 3537 6 0.299884 1 Ar py 3538 3539 Vector 11 Occ=0.000000D+00 E= 4.161429D-01 3540 MO Center= -1.9D-15, -1.4D-16, -1.3D-16, r^2= 2.5D+00 3541 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3542 ----- ------------ --------------- ----- ------------ --------------- 3543 11 1.202009 1 Ar px 8 -1.061887 1 Ar px 3544 5 0.299160 1 Ar px 3545 3546 Vector 12 Occ=0.000000D+00 E= 4.161429D-01 3547 MO Center= -1.7D-17, 6.3D-18, -1.6D-16, r^2= 2.5D+00 3548 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3549 ----- ------------ --------------- ----- ------------ --------------- 3550 13 1.205721 1 Ar pz 10 -1.065166 1 Ar pz 3551 7 0.300084 1 Ar pz 3552 3553 Vector 13 Occ=0.000000D+00 E= 5.243970D-01 3554 MO Center= 2.0D-15, -1.5D-15, 2.2D-16, r^2= 1.7D+00 3555 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3556 ----- ------------ --------------- ----- ------------ --------------- 3557 4 1.956955 1 Ar s 3 -1.333327 1 Ar s 3558 14 -0.255373 1 Ar dxx 17 -0.255373 1 Ar dyy 3559 19 -0.255373 1 Ar dzz 3560 3561 Vector 14 Occ=0.000000D+00 E= 8.949250D-01 3562 MO Center= 1.1D-17, -3.1D-17, -5.3D-17, r^2= 5.8D-01 3563 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3564 ----- ------------ --------------- ----- ------------ --------------- 3565 14 0.980735 1 Ar dxx 19 -0.623088 1 Ar dzz 3566 17 -0.357647 1 Ar dyy 18 -0.208236 1 Ar dyz 3567 3568 Vector 15 Occ=0.000000D+00 E= 8.949250D-01 3569 MO Center= 2.1D-17, 4.2D-18, -2.1D-17, r^2= 5.8D-01 3570 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3571 ----- ------------ --------------- ----- ------------ --------------- 3572 17 0.930568 1 Ar dyy 19 -0.778409 1 Ar dzz 3573 14 -0.152159 1 Ar dxx 3574 3575 Vector 16 Occ=0.000000D+00 E= 8.949250D-01 3576 MO Center= 1.2D-16, 1.6D-16, 9.4D-17, r^2= 5.8D-01 3577 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3578 ----- ------------ --------------- ----- ------------ --------------- 3579 15 1.290901 1 Ar dxy 16 0.809404 1 Ar dxz 3580 18 0.811501 1 Ar dyz 3581 3582 Vector 17 Occ=0.000000D+00 E= 8.949250D-01 3583 MO Center= 2.0D-17, 1.2D-16, -4.7D-17, r^2= 5.8D-01 3584 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3585 ----- ------------ --------------- ----- ------------ --------------- 3586 18 1.385646 1 Ar dyz 15 -1.005304 1 Ar dxy 3587 16 0.194493 1 Ar dxz 3588 3589 Vector 18 Occ=0.000000D+00 E= 8.949250D-01 3590 MO Center= -4.5D-17, -7.5D-19, 3.4D-18, r^2= 5.8D-01 3591 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3592 ----- ------------ --------------- ----- ------------ --------------- 3593 16 1.518043 1 Ar dxz 18 -0.614277 1 Ar dyz 3594 15 -0.561851 1 Ar dxy 3595 3596 Vector 19 Occ=0.000000D+00 E= 4.171357D+00 3597 MO Center= 3.5D-17, 4.2D-17, 1.5D-17, r^2= 6.5D-01 3598 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3599 ----- ------------ --------------- ----- ------------ --------------- 3600 3 3.825726 1 Ar s 14 -2.025080 1 Ar dxx 3601 17 -2.025080 1 Ar dyy 19 -2.025080 1 Ar dzz 3602 4 0.915427 1 Ar s 2 0.679770 1 Ar s 3603 1 -0.197449 1 Ar s 3604 3605 3606 Parallel integral file used 4 records with 0 large values 3607 3608 ----------------------- 3609 Performance information 3610 ----------------------- 3611 3612 Timer overhead = 4.00D-07 seconds/call 3613 3614 Nr. of calls CPU time (s) Wall time (s) GFlops 3615 --------------- ------------------- ------------------------------ ------------------- 3616Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 3617dft: 1-e 5 5 5 0.0 0.0 0.0 2.29E-4 2.31E-4 2.32E-4 4.63E-5 0.0 0.0 0.0 3618dft: gues 1 1 1 3.10E-2 3.15E-2 3.20E-2 3.34E-2 3.34E-2 3.34E-2 3.34E-2 0.0 0.0 0.0 3619dft: xc 5 5 5 9.20E-2 9.27E-2 9.30E-2 9.58E-2 9.58E-2 9.59E-2 1.92E-2 0.0 0.0 0.0 3620dft:xcrho 40 47 55 1.30E-2 1.62E-2 1.80E-2 1.41E-2 1.47E-2 1.53E-2 2.78E-4 0.0 0.0 0.0 3621dft:tabcd 40 47 55 1.60E-2 1.97E-2 2.30E-2 1.97E-2 2.05E-2 2.14E-2 3.88E-4 0.0 0.0 0.0 3622dft:ebf 40 47 55 1.80E-2 2.00E-2 2.20E-2 1.78E-2 1.90E-2 2.17E-2 3.95E-4 0.0 0.0 0.0 3623dft:excf 40 47 55 3.00E-3 6.50E-3 1.00E-2 9.25E-3 9.58E-3 9.89E-3 1.80E-4 0.0 0.0 0.0 3624dft:diag 6 6 6 0.0 0.0 0.0 4.02E-4 4.03E-4 4.05E-4 6.75E-5 0.0 0.0 0.0 3625dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.72E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 3626dft:bld12 5 5 5 0.0 0.0 0.0 4.99E-4 4.99E-4 5.00E-4 9.99E-5 0.0 0.0 0.0 3627dft:diis 5 5 5 5.00E-3 5.00E-3 5.00E-3 1.79E-3 1.79E-3 1.79E-3 3.58E-4 0.0 0.0 0.0 3628dft:fockb 5 5 5 9.20E-2 9.27E-2 9.30E-2 9.63E-2 9.63E-2 9.63E-2 1.93E-2 0.0 0.0 0.0 3629dft:dgemm 41 41 41 0.0 0.0 0.0 1.09E-3 1.14E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 3630dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.60E-3 3.61E-3 3.61E-3 3.61E-3 0.0 0.0 0.0 3631dft:scf 1 1 1 0.13 0.13 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 3632dft:total 1 1 1 0.14 0.15 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 3633 3634 The average no. of pstat calls per process was 2.69D+02 3635 with a timing overhead of 1.08D-04s 3636 3637 3638 Task times cpu: 0.1s wall: 0.2s 3639 3640 3641 NWChem Input Module 3642 ------------------- 3643 3644 3645 3646 NWChem DFT Module 3647 ----------------- 3648 3649 3650 3651 3652 Summary of "ao basis" -> "ao basis" (cartesian) 3653 ------------------------------------------------------------------------------ 3654 Tag Description Shells Functions and Types 3655 ---------------- ------------------------------ ------ --------------------- 3656 Ar user specified 8 19 4s3p1d 3657 3658 3659 Caching 1-el integrals 3660 3661 General Information 3662 ------------------- 3663 SCF calculation type: DFT 3664 Wavefunction type: closed shell. 3665 No. of atoms : 1 3666 No. of electrons : 18 3667 Alpha electrons : 9 3668 Beta electrons : 9 3669 Charge : 0 3670 Spin multiplicity: 1 3671 Use of symmetry is: off; symmetry adaption is: off 3672 Maximum number of iterations: 30 3673 AO basis - number of functions: 19 3674 number of shells: 8 3675 Convergence on energy requested: 1.00D-06 3676 Convergence on density requested: 1.00D-05 3677 Convergence on gradient requested: 5.00D-04 3678 3679 XC Information 3680 -------------- 3681 Slater Exchange Functional 1.000 local 3682 VWN V Correlation Functional 1.000 local 3683 3684 Grid Information 3685 ---------------- 3686 Grid used for XC integration: medium 3687 Radial quadrature: Mura-Knowles 3688 Angular quadrature: Lebedev. 3689 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 3690 --- ---------- --------- --------- --------- 3691 Ar 1.00 88 4.0 590 3692 Grid pruning is: on 3693 Number of quadrature shells: 88 3694 Spatial weights used: Erf1 3695 3696 Convergence Information 3697 ----------------------- 3698 Convergence aids based upon iterative change in 3699 total energy or number of iterations. 3700 Levelshifting, if invoked, occurs when the 3701 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 3702 DIIS, if invoked, will attempt to extrapolate 3703 using up to (NFOCK): 10 stored Fock matrices. 3704 3705 Damping( 0%) Levelshifting(0.5) DIIS 3706 --------------- ------------------- --------------- 3707 dE on: start ASAP start 3708 dE off: 2 iters 30 iters 30 iters 3709 3710 3711 Screening Tolerance Information 3712 ------------------------------- 3713 Density screening/tol_rho: 1.00D-10 3714 AO Gaussian exp screening on grid/accAOfunc: 14 3715 CD Gaussian exp screening on grid/accCDfunc: 20 3716 XC Gaussian exp screening on grid/accXCfunc: 20 3717 Schwarz screening/accCoul: 1.00D-08 3718 3719 ================================== 3720 === Current Density Functional === 3721 ================================== 3722 3723 1.00000000 PW6B95 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 3724 3725 Superposition of Atomic Density Guess 3726 ------------------------------------- 3727 3728 Sum of atomic energies: -526.71772032 3729 3730 Non-variational initial energy 3731 ------------------------------ 3732 3733 Total energy = -526.717720 3734 1-e energy = -727.986939 3735 2-e energy = 201.269218 3736 HOMO = -0.592639 3737 LUMO = 0.610043 3738 3739 Time after variat. SCF: 1.2 3740 Time prior to 1st pass: 1.2 3741 3742 #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% 3743 3744 3745 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 3746 Record size in doubles = 65536 No. of integs per rec = 43688 3747 Max. records in memory = 2 Max. records in file = 47499998 3748 No. of bits per label = 8 No. of bits per value = 64 3749 3750 3751File balance: exchanges= 0 moved= 0 time= 0.0 3752 3753 3754 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 3755 Record size in doubles = 12289 No. of grid_pts per rec = 3070 3756 Max. records in memory = 6 Max. recs in file = 253312716 3757 3758 3759 Memory utilization after 1st SCF pass: 3760 Heap Space remaining (MW): 12.90 12899989 3761 Stack Space remaining (MW): 13.11 13107002 3762 3763 convergence iter energy DeltaE RMS-Dens Diis-err time 3764 ---------------- ----- ----------------- --------- --------- --------- ------ 3765 d= 0,ls=0.0,diis 1 -527.1396922182 -5.27D+02 6.57D-03 1.80D-01 1.3 3766 d= 0,ls=0.0,diis 2 -527.1430657152 -3.37D-03 1.08D-03 6.82D-04 1.3 3767 d= 0,ls=0.0,diis 3 -527.1430782578 -1.25D-05 5.46D-04 6.82D-05 1.3 3768 d= 0,ls=0.0,diis 4 -527.1430856859 -7.43D-06 1.32D-04 6.45D-06 1.3 3769 d= 0,ls=0.0,diis 5 -527.1430865486 -8.63D-07 1.37D-07 6.71D-12 1.3 3770 3771 3772 Total DFT energy = -527.143086548595 3773 One electron energy = -727.913105854112 3774 Coulomb energy = 231.268253328784 3775 Exchange-Corr. energy = -30.498234023267 3776 Nuclear repulsion energy = 0.000000000000 3777 3778 Numeric. integr. density = 18.000000119022 3779 3780 Total iterative time = 0.1s 3781 3782 3783 3784 DFT Final Molecular Orbital Analysis 3785 ------------------------------------ 3786 3787 Vector 1 Occ=2.000000D+00 E=-1.143359D+02 3788 MO Center= -1.9D-18, 1.0D-18, -4.9D-18, r^2= 2.8D-03 3789 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3790 ----- ------------ --------------- ----- ------------ --------------- 3791 1 0.996360 1 Ar s 3792 3793 Vector 2 Occ=2.000000D+00 E=-1.080838D+01 3794 MO Center= -2.9D-17, 1.1D-16, 2.2D-16, r^2= 5.8D-02 3795 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3796 ----- ------------ --------------- ----- ------------ --------------- 3797 2 1.044775 1 Ar s 1 -0.310672 1 Ar s 3798 3799 Vector 3 Occ=2.000000D+00 E=-8.433773D+00 3800 MO Center= -1.2D-17, 1.8D-17, -7.0D-17, r^2= 5.0D-02 3801 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3802 ----- ------------ --------------- ----- ------------ --------------- 3803 7 0.955491 1 Ar pz 5 0.266909 1 Ar px 3804 3805 Vector 4 Occ=2.000000D+00 E=-8.433773D+00 3806 MO Center= -3.0D-17, 1.6D-17, -1.1D-17, r^2= 5.0D-02 3807 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3808 ----- ------------ --------------- ----- ------------ --------------- 3809 5 0.756972 1 Ar px 6 0.626282 1 Ar py 3810 7 -0.159161 1 Ar pz 3811 3812 Vector 5 Occ=2.000000D+00 E=-8.433773D+00 3813 MO Center= 6.7D-17, -7.9D-17, -2.7D-17, r^2= 5.0D-02 3814 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3815 ----- ------------ --------------- ----- ------------ --------------- 3816 6 0.769399 1 Ar py 5 -0.588490 1 Ar px 3817 7 0.228633 1 Ar pz 3818 3819 Vector 6 Occ=2.000000D+00 E=-8.453413D-01 3820 MO Center= -2.8D-17, -3.7D-16, -7.6D-17, r^2= 6.5D-01 3821 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3822 ----- ------------ --------------- ----- ------------ --------------- 3823 3 0.657749 1 Ar s 4 0.452582 1 Ar s 3824 2 0.401541 1 Ar s 3825 3826 Vector 7 Occ=2.000000D+00 E=-3.416081D-01 3827 MO Center= 2.2D-17, -1.1D-16, 2.1D-16, r^2= 9.4D-01 3828 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3829 ----- ------------ --------------- ----- ------------ --------------- 3830 10 0.773398 1 Ar pz 13 0.325503 1 Ar pz 3831 7 -0.303895 1 Ar pz 8 0.235260 1 Ar px 3832 3833 Vector 8 Occ=2.000000D+00 E=-3.416081D-01 3834 MO Center= 1.0D-16, -3.6D-17, -5.8D-17, r^2= 9.4D-01 3835 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3836 ----- ------------ --------------- ----- ------------ --------------- 3837 8 0.774101 1 Ar px 11 0.325799 1 Ar px 3838 5 -0.304171 1 Ar px 10 -0.235644 1 Ar pz 3839 3840 Vector 9 Occ=2.000000D+00 E=-3.416081D-01 3841 MO Center= 7.8D-17, 2.8D-16, 1.4D-16, r^2= 9.4D-01 3842 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3843 ----- ------------ --------------- ----- ------------ --------------- 3844 9 0.808380 1 Ar py 12 0.340226 1 Ar py 3845 6 -0.317641 1 Ar py 3846 3847 Vector 10 Occ=0.000000D+00 E= 4.142951D-01 3848 MO Center= -1.9D-15, 2.5D-16, 3.0D-16, r^2= 2.5D+00 3849 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3850 ----- ------------ --------------- ----- ------------ --------------- 3851 11 1.187736 1 Ar px 8 -1.048109 1 Ar px 3852 5 0.294978 1 Ar px 12 -0.195537 1 Ar py 3853 9 0.172550 1 Ar py 3854 3855 Vector 11 Occ=0.000000D+00 E= 4.142951D-01 3856 MO Center= -3.0D-16, -4.8D-16, -9.1D-16, r^2= 2.5D+00 3857 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3858 ----- ------------ --------------- ----- ------------ --------------- 3859 13 1.091031 1 Ar pz 10 -0.962772 1 Ar pz 3860 12 0.486672 1 Ar py 9 -0.429460 1 Ar py 3861 7 0.270961 1 Ar pz 11 0.189687 1 Ar px 3862 8 -0.167388 1 Ar px 3863 3864 Vector 12 Occ=0.000000D+00 E= 4.142951D-01 3865 MO Center= 4.2D-18, -9.5D-17, 1.4D-16, r^2= 2.5D+00 3866 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3867 ----- ------------ --------------- ----- ------------ --------------- 3868 12 1.089998 1 Ar py 9 -0.961861 1 Ar py 3869 13 -0.508531 1 Ar pz 10 0.448749 1 Ar pz 3870 6 0.270704 1 Ar py 3871 3872 Vector 13 Occ=0.000000D+00 E= 5.213287D-01 3873 MO Center= 2.0D-15, 3.3D-16, 6.5D-16, r^2= 1.7D+00 3874 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3875 ----- ------------ --------------- ----- ------------ --------------- 3876 4 1.956987 1 Ar s 3 -1.334005 1 Ar s 3877 14 -0.254787 1 Ar dxx 17 -0.254787 1 Ar dyy 3878 19 -0.254787 1 Ar dzz 3879 3880 Vector 14 Occ=0.000000D+00 E= 8.930966D-01 3881 MO Center= -2.5D-17, 1.2D-16, -1.2D-17, r^2= 5.8D-01 3882 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3883 ----- ------------ --------------- ----- ------------ --------------- 3884 17 0.981730 1 Ar dyy 19 -0.654442 1 Ar dzz 3885 14 -0.327289 1 Ar dxx 3886 3887 Vector 15 Occ=0.000000D+00 E= 8.930966D-01 3888 MO Center= -1.7D-17, -4.6D-18, 8.5D-17, r^2= 5.8D-01 3889 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3890 ----- ------------ --------------- ----- ------------ --------------- 3891 14 0.942875 1 Ar dxx 19 -0.754815 1 Ar dzz 3892 17 -0.188060 1 Ar dyy 3893 3894 Vector 16 Occ=0.000000D+00 E= 8.930966D-01 3895 MO Center= 9.7D-17, 1.4D-16, -2.3D-16, r^2= 5.8D-01 3896 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3897 ----- ------------ --------------- ----- ------------ --------------- 3898 18 1.260491 1 Ar dyz 16 1.120382 1 Ar dxz 3899 15 0.392513 1 Ar dxy 3900 3901 Vector 17 Occ=0.000000D+00 E= 8.930966D-01 3902 MO Center= 2.7D-16, -2.5D-16, -2.9D-16, r^2= 5.8D-01 3903 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3904 ----- ------------ --------------- ----- ------------ --------------- 3905 16 1.264296 1 Ar dxz 18 -1.171048 1 Ar dyz 3906 3907 Vector 18 Occ=0.000000D+00 E= 8.930966D-01 3908 MO Center= -3.2D-16, 1.0D-16, 1.5D-17, r^2= 5.8D-01 3909 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3910 ----- ------------ --------------- ----- ------------ --------------- 3911 15 1.680708 1 Ar dxy 16 -0.368505 1 Ar dxz 3912 18 -0.195374 1 Ar dyz 3913 3914 Vector 19 Occ=0.000000D+00 E= 4.165712D+00 3915 MO Center= -3.7D-18, -1.7D-17, -3.2D-17, r^2= 6.5D-01 3916 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3917 ----- ------------ --------------- ----- ------------ --------------- 3918 3 3.824997 1 Ar s 14 -2.025151 1 Ar dxx 3919 17 -2.025151 1 Ar dyy 19 -2.025151 1 Ar dzz 3920 4 0.915759 1 Ar s 2 0.679209 1 Ar s 3921 1 -0.197160 1 Ar s 3922 3923 3924 Parallel integral file used 4 records with 0 large values 3925 3926 ----------------------- 3927 Performance information 3928 ----------------------- 3929 3930 Timer overhead = 5.00D-07 seconds/call 3931 3932 Nr. of calls CPU time (s) Wall time (s) GFlops 3933 --------------- ------------------- ------------------------------ ------------------- 3934Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 3935dft: 1-e 5 5 5 0.0 0.0 0.0 2.29E-4 2.30E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 3936dft: gues 1 1 1 3.20E-2 3.32E-2 3.40E-2 3.36E-2 3.36E-2 3.36E-2 3.36E-2 0.0 0.0 0.0 3937dft: xc 5 5 5 9.10E-2 9.42E-2 9.70E-2 9.83E-2 9.83E-2 9.83E-2 1.97E-2 0.0 0.0 0.0 3938dft:xcrho 30 47 65 1.20E-2 1.40E-2 1.60E-2 1.40E-2 1.46E-2 1.53E-2 2.36E-4 0.0 0.0 0.0 3939dft:tabcd 30 47 65 1.70E-2 1.87E-2 2.10E-2 2.00E-2 2.07E-2 2.14E-2 3.29E-4 0.0 0.0 0.0 3940dft:ebf 30 47 65 1.40E-2 1.87E-2 2.30E-2 1.66E-2 1.90E-2 2.20E-2 3.39E-4 0.0 0.0 0.0 3941dft:excf 30 47 65 1.00E-2 1.15E-2 1.20E-2 1.02E-2 1.09E-2 1.14E-2 1.76E-4 0.0 0.0 0.0 3942dft:diag 6 6 6 0.0 0.0 0.0 4.04E-4 4.05E-4 4.06E-4 6.77E-5 0.0 0.0 0.0 3943dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.73E-5 4.05E-5 8.11E-6 0.0 0.0 0.0 3944dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 5.03E-4 5.04E-4 5.04E-4 1.01E-4 0.0 0.0 0.0 3945dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 1.77E-3 1.77E-3 1.78E-3 3.55E-4 0.0 0.0 0.0 3946dft:fockb 5 5 5 9.10E-2 9.42E-2 9.70E-2 9.87E-2 9.87E-2 9.87E-2 1.97E-2 0.0 0.0 0.0 3947dft:dgemm 41 41 41 0.0 0.0 0.0 1.09E-3 1.13E-3 1.15E-3 2.79E-5 0.0 0.0 0.0 3948dft:scfen 1 1 1 0.0 2.25E-3 4.00E-3 3.61E-3 3.61E-3 3.61E-3 3.61E-3 0.0 0.0 0.0 3949dft:scf 1 1 1 0.13 0.13 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 3950dft:total 1 1 1 0.14 0.15 0.15 0.16 0.16 0.16 0.16 0.0 0.0 0.0 3951 3952 The average no. of pstat calls per process was 2.69D+02 3953 with a timing overhead of 1.34D-04s 3954 3955 3956 Task times cpu: 0.1s wall: 0.2s 3957 3958 3959 NWChem Input Module 3960 ------------------- 3961 3962 3963 3964 NWChem DFT Module 3965 ----------------- 3966 3967 3968 3969 3970 Summary of "ao basis" -> "ao basis" (cartesian) 3971 ------------------------------------------------------------------------------ 3972 Tag Description Shells Functions and Types 3973 ---------------- ------------------------------ ------ --------------------- 3974 Ar user specified 8 19 4s3p1d 3975 3976 3977 Caching 1-el integrals 3978 3979 General Information 3980 ------------------- 3981 SCF calculation type: DFT 3982 Wavefunction type: closed shell. 3983 No. of atoms : 1 3984 No. of electrons : 18 3985 Alpha electrons : 9 3986 Beta electrons : 9 3987 Charge : 0 3988 Spin multiplicity: 1 3989 Use of symmetry is: off; symmetry adaption is: off 3990 Maximum number of iterations: 30 3991 AO basis - number of functions: 19 3992 number of shells: 8 3993 Convergence on energy requested: 1.00D-06 3994 Convergence on density requested: 1.00D-05 3995 Convergence on gradient requested: 5.00D-04 3996 3997 XC Information 3998 -------------- 3999 Slater Exchange Functional 1.000 local 4000 VWN V Correlation Functional 1.000 local 4001 4002 Grid Information 4003 ---------------- 4004 Grid used for XC integration: medium 4005 Radial quadrature: Mura-Knowles 4006 Angular quadrature: Lebedev. 4007 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4008 --- ---------- --------- --------- --------- 4009 Ar 1.00 88 4.0 590 4010 Grid pruning is: on 4011 Number of quadrature shells: 88 4012 Spatial weights used: Erf1 4013 4014 Convergence Information 4015 ----------------------- 4016 Convergence aids based upon iterative change in 4017 total energy or number of iterations. 4018 Levelshifting, if invoked, occurs when the 4019 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4020 DIIS, if invoked, will attempt to extrapolate 4021 using up to (NFOCK): 10 stored Fock matrices. 4022 4023 Damping( 0%) Levelshifting(0.5) DIIS 4024 --------------- ------------------- --------------- 4025 dE on: start ASAP start 4026 dE off: 2 iters 30 iters 30 iters 4027 4028 4029 Screening Tolerance Information 4030 ------------------------------- 4031 Density screening/tol_rho: 1.00D-10 4032 AO Gaussian exp screening on grid/accAOfunc: 14 4033 CD Gaussian exp screening on grid/accCDfunc: 20 4034 XC Gaussian exp screening on grid/accXCfunc: 20 4035 Schwarz screening/accCoul: 1.00D-08 4036 4037 ================================== 4038 === Current Density Functional === 4039 ================================== 4040 4041 1.00000000 PWB6K Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 4042 4043 Superposition of Atomic Density Guess 4044 ------------------------------------- 4045 4046 Sum of atomic energies: -526.71772032 4047 4048 Non-variational initial energy 4049 ------------------------------ 4050 4051 Total energy = -526.717720 4052 1-e energy = -727.986939 4053 2-e energy = 201.269218 4054 HOMO = -0.592639 4055 LUMO = 0.610043 4056 4057 Time after variat. SCF: 1.4 4058 Time prior to 1st pass: 1.4 4059 4060 #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% 4061 4062 4063 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 4064 Record size in doubles = 65536 No. of integs per rec = 43688 4065 Max. records in memory = 2 Max. records in file = 47499998 4066 No. of bits per label = 8 No. of bits per value = 64 4067 4068 4069File balance: exchanges= 0 moved= 0 time= 0.0 4070 4071 4072 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 4073 Record size in doubles = 12289 No. of grid_pts per rec = 3070 4074 Max. records in memory = 6 Max. recs in file = 253312716 4075 4076 4077 Memory utilization after 1st SCF pass: 4078 Heap Space remaining (MW): 12.90 12899989 4079 Stack Space remaining (MW): 13.11 13107002 4080 4081 convergence iter energy DeltaE RMS-Dens Diis-err time 4082 ---------------- ----- ----------------- --------- --------- --------- ------ 4083 d= 0,ls=0.0,diis 1 -527.1328011327 -5.27D+02 6.73D-03 1.82D-01 1.4 4084 d= 0,ls=0.0,diis 2 -527.1362405650 -3.44D-03 1.30D-03 7.69D-04 1.4 4085 d= 0,ls=0.0,diis 3 -527.1362541483 -1.36D-05 6.66D-04 1.12D-04 1.5 4086 d= 0,ls=0.0,diis 4 -527.1362670586 -1.29D-05 1.34D-04 6.61D-06 1.5 4087 d= 0,ls=0.0,diis 5 -527.1362679484 -8.90D-07 1.58D-07 9.02D-12 1.5 4088 4089 4090 Total DFT energy = -527.136267948418 4091 One electron energy = -727.899815257598 4092 Coulomb energy = 231.253863450109 4093 Exchange-Corr. energy = -30.490316140928 4094 Nuclear repulsion energy = 0.000000000000 4095 4096 Numeric. integr. density = 18.000000119363 4097 4098 Total iterative time = 0.1s 4099 4100 4101 4102 DFT Final Molecular Orbital Analysis 4103 ------------------------------------ 4104 4105 Vector 1 Occ=2.000000D+00 E=-1.143372D+02 4106 MO Center= 1.9D-18, 1.8D-18, -2.4D-18, r^2= 2.8D-03 4107 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4108 ----- ------------ --------------- ----- ------------ --------------- 4109 1 0.996358 1 Ar s 4110 4111 Vector 2 Occ=2.000000D+00 E=-1.080928D+01 4112 MO Center= -1.0D-17, -4.6D-17, 6.8D-18, r^2= 5.8D-02 4113 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4114 ----- ------------ --------------- ----- ------------ --------------- 4115 2 1.044723 1 Ar s 1 -0.310659 1 Ar s 4116 4117 Vector 3 Occ=2.000000D+00 E=-8.435172D+00 4118 MO Center= 3.1D-18, -1.1D-17, 7.1D-19, r^2= 5.0D-02 4119 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4120 ----- ------------ --------------- ----- ------------ --------------- 4121 5 0.817776 1 Ar px 7 0.563812 1 Ar pz 4122 4123 Vector 4 Occ=2.000000D+00 E=-8.435172D+00 4124 MO Center= 9.9D-18, 9.6D-18, -2.4D-17, r^2= 5.0D-02 4125 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4126 ----- ------------ --------------- ----- ------------ --------------- 4127 7 0.683571 1 Ar pz 5 -0.510460 1 Ar px 4128 6 -0.512552 1 Ar py 4129 4130 Vector 5 Occ=2.000000D+00 E=-8.435172D+00 4131 MO Center= -1.6D-17, 3.4D-17, 2.1D-17, r^2= 5.0D-02 4132 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4133 ----- ------------ --------------- ----- ------------ --------------- 4134 6 0.850842 1 Ar py 7 0.453206 1 Ar pz 4135 5 -0.247430 1 Ar px 4136 4137 Vector 6 Occ=2.000000D+00 E=-8.457763D-01 4138 MO Center= -1.3D-16, -3.5D-17, -2.5D-16, r^2= 6.5D-01 4139 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4140 ----- ------------ --------------- ----- ------------ --------------- 4141 3 0.658685 1 Ar s 4 0.452133 1 Ar s 4142 2 0.401678 1 Ar s 4143 4144 Vector 7 Occ=2.000000D+00 E=-3.421053D-01 4145 MO Center= 5.1D-17, 8.0D-17, 5.5D-17, r^2= 9.4D-01 4146 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4147 ----- ------------ --------------- ----- ------------ --------------- 4148 10 0.783649 1 Ar pz 13 0.330467 1 Ar pz 4149 7 -0.307984 1 Ar pz 8 0.194643 1 Ar px 4150 4151 Vector 8 Occ=2.000000D+00 E=-3.421053D-01 4152 MO Center= 9.1D-17, 1.1D-16, -1.1D-16, r^2= 9.4D-01 4153 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4154 ----- ------------ --------------- ----- ------------ --------------- 4155 8 0.589833 1 Ar px 9 0.524242 1 Ar py 4156 11 0.248734 1 Ar px 5 -0.231812 1 Ar px 4157 12 0.221074 1 Ar py 6 -0.206034 1 Ar py 4158 10 -0.177042 1 Ar pz 4159 4160 Vector 9 Occ=2.000000D+00 E=-3.421053D-01 4161 MO Center= 1.3D-16, -1.2D-16, -2.4D-17, r^2= 9.4D-01 4162 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4163 ----- ------------ --------------- ----- ------------ --------------- 4164 9 0.614136 1 Ar py 8 -0.517965 1 Ar px 4165 12 0.258983 1 Ar py 6 -0.241363 1 Ar py 4166 11 -0.218427 1 Ar px 5 0.203567 1 Ar px 4167 4168 Vector 10 Occ=0.000000D+00 E= 4.113466D-01 4169 MO Center= -6.0D-17, 1.3D-15, 4.0D-16, r^2= 2.5D+00 4170 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4171 ----- ------------ --------------- ----- ------------ --------------- 4172 12 1.145836 1 Ar py 9 -1.011559 1 Ar py 4173 13 0.354398 1 Ar pz 10 -0.312867 1 Ar pz 4174 6 0.284741 1 Ar py 11 -0.155911 1 Ar px 4175 4176 Vector 11 Occ=0.000000D+00 E= 4.113466D-01 4177 MO Center= 6.2D-17, -2.3D-16, 8.5D-16, r^2= 2.5D+00 4178 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4179 ----- ------------ --------------- ----- ------------ --------------- 4180 13 1.156337 1 Ar pz 10 -1.020829 1 Ar pz 4181 12 -0.352774 1 Ar py 9 0.311434 1 Ar py 4182 7 0.287350 1 Ar pz 4183 4184 Vector 12 Occ=0.000000D+00 E= 4.113466D-01 4185 MO Center= -1.7D-15, -2.2D-16, 4.7D-17, r^2= 2.5D+00 4186 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4187 ----- ------------ --------------- ----- ------------ --------------- 4188 11 1.198856 1 Ar px 8 -1.058366 1 Ar px 4189 5 0.297917 1 Ar px 12 0.159551 1 Ar py 4190 4191 Vector 13 Occ=0.000000D+00 E= 5.208864D-01 4192 MO Center= 2.1D-15, -8.3D-16, -1.1D-15, r^2= 1.7D+00 4193 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4194 ----- ------------ --------------- ----- ------------ --------------- 4195 4 1.957044 1 Ar s 3 -1.334131 1 Ar s 4196 14 -0.254616 1 Ar dxx 17 -0.254616 1 Ar dyy 4197 19 -0.254616 1 Ar dzz 4198 4199 Vector 14 Occ=0.000000D+00 E= 8.926832D-01 4200 MO Center= -9.2D-18, -3.3D-17, -1.7D-17, r^2= 5.8D-01 4201 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4202 ----- ------------ --------------- ----- ------------ --------------- 4203 19 0.997784 1 Ar dzz 17 -0.514433 1 Ar dyy 4204 14 -0.483351 1 Ar dxx 4205 4206 Vector 15 Occ=0.000000D+00 E= 8.926832D-01 4207 MO Center= -2.8D-17, -2.2D-16, 1.4D-16, r^2= 5.8D-01 4208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4209 ----- ------------ --------------- ----- ------------ --------------- 4210 18 1.008870 1 Ar dyz 14 0.677980 1 Ar dxx 4211 17 -0.679904 1 Ar dyy 15 -0.321334 1 Ar dxy 4212 16 0.187257 1 Ar dxz 4213 4214 Vector 16 Occ=0.000000D+00 E= 8.926832D-01 4215 MO Center= -2.4D-16, 1.7D-16, -2.9D-17, r^2= 5.8D-01 4216 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4217 ----- ------------ --------------- ----- ------------ --------------- 4218 15 1.660506 1 Ar dxy 16 -0.324704 1 Ar dxz 4219 17 -0.189796 1 Ar dyy 4220 4221 Vector 17 Occ=0.000000D+00 E= 8.926832D-01 4222 MO Center= -9.5D-18, 3.7D-17, 1.7D-16, r^2= 5.8D-01 4223 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4224 ----- ------------ --------------- ----- ------------ --------------- 4225 16 1.655514 1 Ar dxz 18 -0.368773 1 Ar dyz 4226 15 0.328107 1 Ar dxy 4227 4228 Vector 18 Occ=0.000000D+00 E= 8.926832D-01 4229 MO Center= 3.0D-17, 9.2D-17, -3.7D-17, r^2= 5.8D-01 4230 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4231 ----- ------------ --------------- ----- ------------ --------------- 4232 18 1.350086 1 Ar dyz 14 -0.531194 1 Ar dxx 4233 17 0.482178 1 Ar dyy 16 0.343872 1 Ar dxz 4234 15 0.157764 1 Ar dxy 4235 4236 Vector 19 Occ=0.000000D+00 E= 4.164264D+00 4237 MO Center= -2.5D-17, 5.5D-18, 7.1D-17, r^2= 6.5D-01 4238 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4239 ----- ------------ --------------- ----- ------------ --------------- 4240 3 3.824792 1 Ar s 14 -2.025173 1 Ar dxx 4241 17 -2.025173 1 Ar dyy 19 -2.025173 1 Ar dzz 4242 4 0.915860 1 Ar s 2 0.679208 1 Ar s 4243 1 -0.197157 1 Ar s 4244 4245 4246 Parallel integral file used 4 records with 0 large values 4247 4248 ----------------------- 4249 Performance information 4250 ----------------------- 4251 4252 Timer overhead = 4.00D-07 seconds/call 4253 4254 Nr. of calls CPU time (s) Wall time (s) GFlops 4255 --------------- ------------------- ------------------------------ ------------------- 4256Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 4257dft: 1-e 5 5 5 0.0 0.0 0.0 2.30E-4 2.31E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 4258dft: gues 1 1 1 3.10E-2 3.30E-2 3.40E-2 3.37E-2 3.37E-2 3.38E-2 3.38E-2 0.0 0.0 0.0 4259dft: xc 5 5 5 9.40E-2 9.50E-2 9.60E-2 9.68E-2 9.68E-2 9.68E-2 1.94E-2 0.0 0.0 0.0 4260dft:xcrho 40 47 55 1.30E-2 1.35E-2 1.50E-2 1.40E-2 1.48E-2 1.54E-2 2.80E-4 0.0 0.0 0.0 4261dft:tabcd 40 47 55 1.90E-2 1.97E-2 2.20E-2 1.95E-2 2.04E-2 2.14E-2 3.89E-4 0.0 0.0 0.0 4262dft:ebf 40 47 55 1.90E-2 2.02E-2 2.20E-2 1.78E-2 1.91E-2 2.15E-2 3.91E-4 0.0 0.0 0.0 4263dft:excf 40 47 55 1.00E-2 1.12E-2 1.20E-2 1.06E-2 1.10E-2 1.14E-2 2.07E-4 0.0 0.0 0.0 4264dft:diag 6 6 6 0.0 0.0 0.0 4.01E-4 4.02E-4 4.02E-4 6.70E-5 0.0 0.0 0.0 4265dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.81E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 4266dft:bld12 5 5 5 0.0 0.0 0.0 4.97E-4 4.98E-4 5.00E-4 1.00E-4 0.0 0.0 0.0 4267dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 1.76E-3 1.76E-3 1.76E-3 3.53E-4 0.0 0.0 0.0 4268dft:fockb 5 5 5 9.50E-2 9.60E-2 9.70E-2 9.73E-2 9.73E-2 9.73E-2 1.95E-2 0.0 0.0 0.0 4269dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 1.09E-3 1.14E-3 1.16E-3 2.82E-5 0.0 0.0 0.0 4270dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.69E-3 3.69E-3 3.69E-3 3.69E-3 0.0 0.0 0.0 4271dft:scf 1 1 1 0.13 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 4272dft:total 1 1 1 0.15 0.15 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 4273 4274 The average no. of pstat calls per process was 2.69D+02 4275 with a timing overhead of 1.08D-04s 4276 4277 4278 Task times cpu: 0.2s wall: 0.2s 4279 4280 4281 NWChem Input Module 4282 ------------------- 4283 4284 4285 4286 NWChem DFT Module 4287 ----------------- 4288 4289 4290 4291 4292 Summary of "ao basis" -> "ao basis" (cartesian) 4293 ------------------------------------------------------------------------------ 4294 Tag Description Shells Functions and Types 4295 ---------------- ------------------------------ ------ --------------------- 4296 Ar user specified 8 19 4s3p1d 4297 4298 4299 int_init: cando_txs set to always be F 4300 Caching 1-el integrals 4301 4302 General Information 4303 ------------------- 4304 SCF calculation type: DFT 4305 Wavefunction type: closed shell. 4306 No. of atoms : 1 4307 No. of electrons : 18 4308 Alpha electrons : 9 4309 Beta electrons : 9 4310 Charge : 0 4311 Spin multiplicity: 1 4312 Use of symmetry is: off; symmetry adaption is: off 4313 Maximum number of iterations: 30 4314 This is a Direct SCF calculation. 4315 AO basis - number of functions: 19 4316 number of shells: 8 4317 Convergence on energy requested: 1.00D-06 4318 Convergence on density requested: 1.00D-05 4319 Convergence on gradient requested: 5.00D-04 4320 4321 XC Information 4322 -------------- 4323 Slater Exchange Functional 1.000 local 4324 VWN V Correlation Functional 1.000 local 4325 4326 Range-Separation Parameters 4327 --------------------------- 4328 Alpha : 0.00 4329 Beta : 1.00 4330 Gamma : 0.50 4331 Short-Range HF : F 4332 4333 Grid Information 4334 ---------------- 4335 Grid used for XC integration: medium 4336 Radial quadrature: Mura-Knowles 4337 Angular quadrature: Lebedev. 4338 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4339 --- ---------- --------- --------- --------- 4340 Ar 1.00 88 4.0 590 4341 Grid pruning is: on 4342 Number of quadrature shells: 88 4343 Spatial weights used: Erf1 4344 4345 Convergence Information 4346 ----------------------- 4347 Convergence aids based upon iterative change in 4348 total energy or number of iterations. 4349 Levelshifting, if invoked, occurs when the 4350 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4351 DIIS, if invoked, will attempt to extrapolate 4352 using up to (NFOCK): 10 stored Fock matrices. 4353 4354 Damping( 0%) Levelshifting(0.5) DIIS 4355 --------------- ------------------- --------------- 4356 dE on: start ASAP start 4357 dE off: 2 iters 30 iters 30 iters 4358 4359 4360 Screening Tolerance Information 4361 ------------------------------- 4362 Density screening/tol_rho: 1.00D-10 4363 AO Gaussian exp screening on grid/accAOfunc: 14 4364 CD Gaussian exp screening on grid/accCDfunc: 20 4365 XC Gaussian exp screening on grid/accXCfunc: 20 4366 Schwarz screening/accCoul: 1.00D-08 4367 4368 ================================== 4369 === Current Density Functional === 4370 ================================== 4371 4372 1.00000000 Hartree-Fock Exchange 4373 1.00000000 BNL Exchange (R Baer, D Neuhauser, E Livshits, Phys.Chem.Chem.Phys. 9, 2932 (2007) doi:10.1039/B617919C) 4374 4375 Range-Separation Parameters 4376 --------------------------- 4377 Alpha : 0.00 4378 Beta : 1.00 4379 Gamma : 0.50 4380 Short-Range HF : F 4381 4382 Superposition of Atomic Density Guess 4383 ------------------------------------- 4384 4385 Sum of atomic energies: -526.71772032 4386 4387 Non-variational initial energy 4388 ------------------------------ 4389 4390 Total energy = -526.717720 4391 1-e energy = -727.986939 4392 2-e energy = 201.269218 4393 HOMO = -0.592639 4394 LUMO = 0.610043 4395 4396 Time after variat. SCF: 1.5 4397 Time prior to 1st pass: 1.5 4398 4399 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 4400 Record size in doubles = 12289 No. of grid_pts per rec = 3070 4401 Max. records in memory = 6 Max. recs in file = 253312716 4402 4403 4404 Memory utilization after 1st SCF pass: 4405 Heap Space remaining (MW): 13.03 13032913 4406 Stack Space remaining (MW): 13.11 13107002 4407 4408 convergence iter energy DeltaE RMS-Dens Diis-err time 4409 ---------------- ----- ----------------- --------- --------- --------- ------ 4410 d= 0,ls=0.0,diis 1 -524.7514932244 -5.25D+02 1.10D-02 4.88D-01 1.5 4411 d= 0,ls=0.0,diis 2 -524.7583749704 -6.88D-03 1.93D-03 1.25D-03 1.6 4412 d= 0,ls=0.0,diis 3 -524.7584544079 -7.94D-05 5.23D-04 1.08D-04 1.6 4413 d= 0,ls=0.0,diis 4 -524.7584648533 -1.04D-05 6.45D-05 1.08D-06 1.6 4414 d= 0,ls=0.0,diis 5 -524.7584650116 -1.58D-07 6.89D-06 1.34D-08 1.6 4415 4416 4417 Total DFT energy = -524.758465011572 4418 One electron energy = -727.677471025026 4419 Coulomb energy = 231.007156386833 4420 Exchange-Corr. energy = -28.088150373380 4421 Nuclear repulsion energy = 0.000000000000 4422 4423 Numeric. integr. density = 18.000000116583 4424 4425 Total iterative time = 0.1s 4426 4427 4428 4429 DFT Final Molecular Orbital Analysis 4430 ------------------------------------ 4431 4432 Vector 1 Occ=2.000000D+00 E=-1.139962D+02 4433 MO Center= -1.2D-18, -7.3D-19, -1.4D-18, r^2= 2.8D-03 4434 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4435 ----- ------------ --------------- ----- ------------ --------------- 4436 1 0.995717 1 Ar s 4437 4438 Vector 2 Occ=2.000000D+00 E=-1.101101D+01 4439 MO Center= 3.8D-17, 4.3D-17, -5.0D-17, r^2= 5.8D-02 4440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4441 ----- ------------ --------------- ----- ------------ --------------- 4442 2 1.041005 1 Ar s 1 -0.310877 1 Ar s 4443 4444 Vector 3 Occ=2.000000D+00 E=-8.656322D+00 4445 MO Center= 1.8D-18, 2.9D-17, 2.9D-17, r^2= 5.0D-02 4446 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4447 ----- ------------ --------------- ----- ------------ --------------- 4448 5 0.745161 1 Ar px 7 0.596341 1 Ar pz 4449 6 -0.278777 1 Ar py 4450 4451 Vector 4 Occ=2.000000D+00 E=-8.656322D+00 4452 MO Center= 2.6D-17, 1.5D-17, 8.3D-18, r^2= 5.0D-02 4453 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4454 ----- ------------ --------------- ----- ------------ --------------- 4455 7 0.753440 1 Ar pz 6 0.497014 1 Ar py 4456 5 -0.417025 1 Ar px 4457 4458 Vector 5 Occ=2.000000D+00 E=-8.656322D+00 4459 MO Center= -1.5D-17, -4.9D-17, 8.6D-18, r^2= 5.0D-02 4460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4461 ----- ------------ --------------- ----- ------------ --------------- 4462 6 0.814779 1 Ar py 5 0.509342 1 Ar px 4463 7 -0.255558 1 Ar pz 4464 4465 Vector 6 Occ=2.000000D+00 E=-1.105393D+00 4466 MO Center= -5.3D-17, 1.5D-16, 2.0D-16, r^2= 6.7D-01 4467 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4468 ----- ------------ --------------- ----- ------------ --------------- 4469 3 0.627336 1 Ar s 4 0.488119 1 Ar s 4470 2 0.404023 1 Ar s 4471 4472 Vector 7 Occ=2.000000D+00 E=-5.351094D-01 4473 MO Center= -1.1D-16, 9.4D-18, 4.0D-17, r^2= 9.4D-01 4474 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4475 ----- ------------ --------------- ----- ------------ --------------- 4476 8 0.789995 1 Ar px 11 0.327712 1 Ar px 4477 5 -0.311800 1 Ar px 10 0.181596 1 Ar pz 4478 4479 Vector 8 Occ=2.000000D+00 E=-5.351094D-01 4480 MO Center= 1.2D-16, 1.4D-17, -5.4D-17, r^2= 9.4D-01 4481 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4482 ----- ------------ --------------- ----- ------------ --------------- 4483 10 0.780667 1 Ar pz 13 0.323843 1 Ar pz 4484 7 -0.308118 1 Ar pz 8 -0.187701 1 Ar px 4485 4486 Vector 9 Occ=2.000000D+00 E=-5.351094D-01 4487 MO Center= -2.7D-17, -2.8D-17, 2.4D-17, r^2= 9.4D-01 4488 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4489 ----- ------------ --------------- ----- ------------ --------------- 4490 9 0.801172 1 Ar py 12 0.332349 1 Ar py 4491 6 -0.316211 1 Ar py 4492 4493 Vector 10 Occ=0.000000D+00 E= 5.690214D-01 4494 MO Center= 1.8D-16, -6.6D-17, -5.6D-18, r^2= 2.5D+00 4495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4496 ----- ------------ --------------- ----- ------------ --------------- 4497 11 1.000431 1 Ar px 8 -0.880085 1 Ar px 4498 12 -0.676167 1 Ar py 9 0.594828 1 Ar py 4499 5 0.248623 1 Ar px 6 -0.168038 1 Ar py 4500 4501 Vector 11 Occ=0.000000D+00 E= 5.690214D-01 4502 MO Center= 2.4D-16, 3.0D-16, -6.3D-16, r^2= 2.5D+00 4503 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4504 ----- ------------ --------------- ----- ------------ --------------- 4505 13 1.021570 1 Ar pz 10 -0.898681 1 Ar pz 4506 12 -0.493618 1 Ar py 9 0.434238 1 Ar py 4507 11 -0.422308 1 Ar px 8 0.371507 1 Ar px 4508 7 0.253876 1 Ar pz 4509 4510 Vector 12 Occ=0.000000D+00 E= 5.690214D-01 4511 MO Center= -2.9D-16, -2.5D-16, -3.0D-16, r^2= 2.5D+00 4512 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4513 ----- ------------ --------------- ----- ------------ --------------- 4514 12 0.874499 1 Ar py 9 -0.769301 1 Ar py 4515 13 0.643785 1 Ar pz 10 -0.566342 1 Ar pz 4516 11 0.535164 1 Ar px 8 -0.470786 1 Ar px 4517 6 0.217326 1 Ar py 7 0.159991 1 Ar pz 4518 4519 Vector 13 Occ=0.000000D+00 E= 6.930740D-01 4520 MO Center= -3.6D-16, 2.2D-16, 7.8D-16, r^2= 1.7D+00 4521 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4522 ----- ------------ --------------- ----- ------------ --------------- 4523 4 1.953533 1 Ar s 3 -1.323365 1 Ar s 4524 14 -0.266782 1 Ar dxx 17 -0.266782 1 Ar dyy 4525 19 -0.266782 1 Ar dzz 4526 4527 Vector 14 Occ=0.000000D+00 E= 1.110096D+00 4528 MO Center= -1.1D-17, -7.9D-18, 1.4D-16, r^2= 5.8D-01 4529 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4530 ----- ------------ --------------- ----- ------------ --------------- 4531 19 0.968979 1 Ar dzz 17 -0.698521 1 Ar dyy 4532 14 -0.270458 1 Ar dxx 4533 4534 Vector 15 Occ=0.000000D+00 E= 1.110096D+00 4535 MO Center= -1.8D-17, -1.2D-16, -9.9D-18, r^2= 5.8D-01 4536 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4537 ----- ------------ --------------- ----- ------------ --------------- 4538 14 0.962732 1 Ar dxx 17 -0.715589 1 Ar dyy 4539 19 -0.247143 1 Ar dzz 4540 4541 Vector 16 Occ=0.000000D+00 E= 1.110096D+00 4542 MO Center= 2.5D-16, 9.0D-17, 9.7D-17, r^2= 5.8D-01 4543 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4544 ----- ------------ --------------- ----- ------------ --------------- 4545 16 1.511882 1 Ar dxz 15 0.743620 1 Ar dxy 4546 18 0.401552 1 Ar dyz 4547 4548 Vector 17 Occ=0.000000D+00 E= 1.110096D+00 4549 MO Center= -2.2D-17, -1.1D-16, 6.0D-18, r^2= 5.8D-01 4550 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4551 ----- ------------ --------------- ----- ------------ --------------- 4552 18 1.433056 1 Ar dyz 15 -0.968102 1 Ar dxy 4553 4554 Vector 18 Occ=0.000000D+00 E= 1.110096D+00 4555 MO Center= -5.3D-17, 2.4D-16, 1.0D-17, r^2= 5.8D-01 4556 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4557 ----- ------------ --------------- ----- ------------ --------------- 4558 15 1.228742 1 Ar dxy 18 0.886063 1 Ar dyz 4559 16 -0.839693 1 Ar dxz 4560 4561 Vector 19 Occ=0.000000D+00 E= 4.417981D+00 4562 MO Center= 7.7D-18, 2.4D-17, -2.8D-17, r^2= 6.4D-01 4563 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4564 ----- ------------ --------------- ----- ------------ --------------- 4565 3 3.833798 1 Ar s 14 -2.023626 1 Ar dxx 4566 17 -2.023626 1 Ar dyy 19 -2.023626 1 Ar dzz 4567 4 0.904824 1 Ar s 2 0.683422 1 Ar s 4568 1 -0.199628 1 Ar s 4569 4570 ----------------------- 4571 Performance information 4572 ----------------------- 4573 4574 Timer overhead = 5.00D-07 seconds/call 4575 4576 Nr. of calls CPU time (s) Wall time (s) GFlops 4577 --------------- ------------------- ------------------------------ ------------------- 4578Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 4579dft: 1-e 5 5 5 0.0 0.0 0.0 2.30E-4 2.31E-4 2.32E-4 4.63E-5 0.0 0.0 0.0 4580dft: gues 1 1 1 2.40E-2 2.42E-2 2.50E-2 2.51E-2 2.51E-2 2.51E-2 2.51E-2 0.0 0.0 0.0 4581dft: xc 5 5 5 6.30E-2 6.57E-2 6.80E-2 6.78E-2 6.78E-2 6.78E-2 1.36E-2 0.0 0.0 0.0 4582dft:xcrho 45 47 55 3.00E-3 5.50E-3 8.00E-3 6.06E-3 6.30E-3 6.55E-3 1.19E-4 0.0 0.0 0.0 4583dft:tabcd 45 47 55 3.00E-3 4.25E-3 6.00E-3 4.18E-3 4.62E-3 5.60E-3 1.02E-4 0.0 0.0 0.0 4584dft:ebf 45 47 55 3.00E-3 5.00E-3 6.00E-3 5.72E-3 5.88E-3 6.13E-3 1.12E-4 0.0 0.0 0.0 4585dft:excf 45 47 55 6.00E-3 7.00E-3 8.00E-3 5.34E-3 5.55E-3 5.76E-3 1.05E-4 0.0 0.0 0.0 4586dft:diag 6 6 6 0.0 0.0 0.0 4.00E-4 4.00E-4 4.01E-4 6.68E-5 0.0 0.0 0.0 4587dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.82E-5 3.93E-5 7.87E-6 0.0 0.0 0.0 4588dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 4.94E-4 4.94E-4 4.94E-4 9.88E-5 0.0 0.0 0.0 4589dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.75E-3 1.76E-3 1.76E-3 3.51E-4 0.0 0.0 0.0 4590dft:fockb 5 5 5 6.40E-2 6.67E-2 6.90E-2 6.83E-2 6.83E-2 6.83E-2 1.37E-2 0.0 0.0 0.0 4591dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.10E-3 1.13E-3 1.15E-3 2.80E-5 0.0 0.0 0.0 4592dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 3.60E-3 3.60E-3 3.60E-3 3.60E-3 0.0 0.0 0.0 4593dft:scf 1 1 1 9.70E-2 9.75E-2 9.90E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 4594dft:total 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 4595 4596 The average no. of pstat calls per process was 2.69D+02 4597 with a timing overhead of 1.34D-04s 4598 4599 4600 Task times cpu: 0.1s wall: 0.1s 4601 4602 4603 NWChem Input Module 4604 ------------------- 4605 4606 4607 4608 NWChem DFT Module 4609 ----------------- 4610 4611 4612 4613 4614 Summary of "ao basis" -> "ao basis" (cartesian) 4615 ------------------------------------------------------------------------------ 4616 Tag Description Shells Functions and Types 4617 ---------------- ------------------------------ ------ --------------------- 4618 Ar user specified 8 19 4s3p1d 4619 4620 4621 int_init: cando_txs set to always be F 4622 Caching 1-el integrals 4623 4624 General Information 4625 ------------------- 4626 SCF calculation type: DFT 4627 Wavefunction type: closed shell. 4628 No. of atoms : 1 4629 No. of electrons : 18 4630 Alpha electrons : 9 4631 Beta electrons : 9 4632 Charge : 0 4633 Spin multiplicity: 1 4634 Use of symmetry is: off; symmetry adaption is: off 4635 Maximum number of iterations: 30 4636 This is a Direct SCF calculation. 4637 AO basis - number of functions: 19 4638 number of shells: 8 4639 Convergence on energy requested: 1.00D-06 4640 Convergence on density requested: 1.00D-05 4641 Convergence on gradient requested: 5.00D-04 4642 4643 XC Information 4644 -------------- 4645 Slater Exchange Functional 1.000 local 4646 VWN V Correlation Functional 1.000 local 4647 4648 Range-Separation Parameters 4649 --------------------------- 4650 Alpha : 0.19 4651 Beta : 0.46 4652 Gamma : 0.33 4653 Short-Range HF : F 4654 4655 Grid Information 4656 ---------------- 4657 Grid used for XC integration: medium 4658 Radial quadrature: Mura-Knowles 4659 Angular quadrature: Lebedev. 4660 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4661 --- ---------- --------- --------- --------- 4662 Ar 1.00 88 4.0 590 4663 Grid pruning is: on 4664 Number of quadrature shells: 88 4665 Spatial weights used: Erf1 4666 4667 Convergence Information 4668 ----------------------- 4669 Convergence aids based upon iterative change in 4670 total energy or number of iterations. 4671 Levelshifting, if invoked, occurs when the 4672 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4673 DIIS, if invoked, will attempt to extrapolate 4674 using up to (NFOCK): 10 stored Fock matrices. 4675 4676 Damping( 0%) Levelshifting(0.5) DIIS 4677 --------------- ------------------- --------------- 4678 dE on: start ASAP start 4679 dE off: 2 iters 30 iters 30 iters 4680 4681 4682 Screening Tolerance Information 4683 ------------------------------- 4684 Density screening/tol_rho: 1.00D-10 4685 AO Gaussian exp screening on grid/accAOfunc: 14 4686 CD Gaussian exp screening on grid/accCDfunc: 20 4687 XC Gaussian exp screening on grid/accXCfunc: 20 4688 Schwarz screening/accCoul: 1.00D-08 4689 4690 ================================== 4691 === Current Density Functional === 4692 ================================== 4693 4694 1.00000000 Hartree-Fock Exchange 4695 1.00000000 CAM-B88 Exchange (T Yanai, DP Tew, NC Handy, Chem.Phys.Lett. 393, 51 (2004) doi:10.1016/j.cplett.2004.06.011) 4696 4697 Range-Separation Parameters 4698 --------------------------- 4699 Alpha : 0.19 4700 Beta : 0.46 4701 Gamma : 0.33 4702 Short-Range HF : F 4703 4704 Superposition of Atomic Density Guess 4705 ------------------------------------- 4706 4707 Sum of atomic energies: -526.71772032 4708 4709 Non-variational initial energy 4710 ------------------------------ 4711 4712 Total energy = -526.717720 4713 1-e energy = -727.986939 4714 2-e energy = 201.269218 4715 HOMO = -0.592639 4716 LUMO = 0.610043 4717 4718 Time after variat. SCF: 1.6 4719 Time prior to 1st pass: 1.6 4720 4721 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 4722 Record size in doubles = 12289 No. of grid_pts per rec = 3070 4723 Max. records in memory = 6 Max. recs in file = 253312716 4724 4725 4726 Memory utilization after 1st SCF pass: 4727 Heap Space remaining (MW): 13.03 13032913 4728 Stack Space remaining (MW): 13.11 13107002 4729 4730 convergence iter energy DeltaE RMS-Dens Diis-err time 4731 ---------------- ----- ----------------- --------- --------- --------- ------ 4732 d= 0,ls=0.0,diis 1 -526.6078638259 -5.27D+02 5.56D-03 1.38D-01 1.7 4733 d= 0,ls=0.0,diis 2 -526.6102033471 -2.34D-03 1.19D-03 4.30D-04 1.7 4734 d= 0,ls=0.0,diis 3 -526.6102231486 -1.98D-05 4.02D-04 5.20D-05 1.7 4735 d= 0,ls=0.0,diis 4 -526.6102290704 -5.92D-06 4.71D-05 8.83D-07 1.7 4736 d= 0,ls=0.0,diis 5 -526.6102291722 -1.02D-07 4.22D-07 5.25D-11 1.8 4737 4738 4739 Total DFT energy = -526.610229172161 4740 One electron energy = -727.871758923938 4741 Coulomb energy = 231.226463899713 4742 Exchange-Corr. energy = -29.964934147935 4743 Nuclear repulsion energy = 0.000000000000 4744 4745 Numeric. integr. density = 18.000000118523 4746 4747 Total iterative time = 0.1s 4748 4749 4750 4751 DFT Final Molecular Orbital Analysis 4752 ------------------------------------ 4753 4754 Vector 1 Occ=2.000000D+00 E=-1.151373D+02 4755 MO Center= 2.1D-18, -5.8D-20, -2.3D-18, r^2= 2.8D-03 4756 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4757 ----- ------------ --------------- ----- ------------ --------------- 4758 1 0.996274 1 Ar s 4759 4760 Vector 2 Occ=2.000000D+00 E=-1.116604D+01 4761 MO Center= 2.9D-17, -1.6D-17, 9.6D-17, r^2= 5.7D-02 4762 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4763 ----- ------------ --------------- ----- ------------ --------------- 4764 2 1.045903 1 Ar s 1 -0.311324 1 Ar s 4765 4766 Vector 3 Occ=2.000000D+00 E=-8.721630D+00 4767 MO Center= 6.8D-17, 2.7D-17, -3.5D-17, r^2= 5.0D-02 4768 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4769 ----- ------------ --------------- ----- ------------ --------------- 4770 7 0.758402 1 Ar pz 5 -0.574989 1 Ar px 4771 6 -0.292483 1 Ar py 4772 4773 Vector 4 Occ=2.000000D+00 E=-8.721630D+00 4774 MO Center= -8.2D-18, 2.9D-17, -2.1D-17, r^2= 5.0D-02 4775 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4776 ----- ------------ --------------- ----- ------------ --------------- 4777 5 0.770013 1 Ar px 7 0.622970 1 Ar pz 4778 4779 Vector 5 Occ=2.000000D+00 E=-8.721630D+00 4780 MO Center= 4.2D-18, 2.1D-17, 1.2D-17, r^2= 5.0D-02 4781 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4782 ----- ------------ --------------- ----- ------------ --------------- 4783 6 0.946291 1 Ar py 5 -0.260382 1 Ar px 4784 7 0.167532 1 Ar pz 4785 4786 Vector 6 Occ=2.000000D+00 E=-1.011335D+00 4787 MO Center= 7.7D-17, 1.5D-16, -7.6D-17, r^2= 6.6D-01 4788 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4789 ----- ------------ --------------- ----- ------------ --------------- 4790 3 0.643832 1 Ar s 4 0.465075 1 Ar s 4791 2 0.399497 1 Ar s 4792 4793 Vector 7 Occ=2.000000D+00 E=-4.580644D-01 4794 MO Center= -9.4D-17, -2.2D-16, -3.9D-17, r^2= 9.4D-01 4795 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4796 ----- ------------ --------------- ----- ------------ --------------- 4797 9 0.732099 1 Ar py 8 0.317756 1 Ar px 4798 12 0.307198 1 Ar py 6 -0.286968 1 Ar py 4799 4800 Vector 8 Occ=2.000000D+00 E=-4.580644D-01 4801 MO Center= 1.1D-16, 7.2D-19, 2.1D-17, r^2= 9.4D-01 4802 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4803 ----- ------------ --------------- ----- ------------ --------------- 4804 10 0.793632 1 Ar pz 13 0.333018 1 Ar pz 4805 7 -0.311088 1 Ar pz 4806 4807 Vector 9 Occ=2.000000D+00 E=-4.580644D-01 4808 MO Center= -4.7D-17, 8.8D-18, -1.3D-17, r^2= 9.4D-01 4809 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4810 ----- ------------ --------------- ----- ------------ --------------- 4811 8 0.732968 1 Ar px 9 -0.333945 1 Ar py 4812 11 0.307563 1 Ar px 5 -0.287309 1 Ar px 4813 4814 Vector 10 Occ=0.000000D+00 E= 5.137492D-01 4815 MO Center= 4.7D-16, -4.1D-16, -8.2D-16, r^2= 2.5D+00 4816 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4817 ----- ------------ --------------- ----- ------------ --------------- 4818 13 0.963231 1 Ar pz 10 -0.849460 1 Ar pz 4819 11 -0.582135 1 Ar px 8 0.513377 1 Ar px 4820 12 0.443836 1 Ar py 9 -0.391413 1 Ar py 4821 7 0.238599 1 Ar pz 4822 4823 Vector 11 Occ=0.000000D+00 E= 5.137492D-01 4824 MO Center= -1.4D-17, 1.3D-15, -5.9D-16, r^2= 2.5D+00 4825 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4826 ----- ------------ --------------- ----- ------------ --------------- 4827 12 1.095714 1 Ar py 9 -0.966295 1 Ar py 4828 13 -0.512763 1 Ar pz 10 0.452198 1 Ar pz 4829 6 0.271416 1 Ar py 4830 4831 Vector 12 Occ=0.000000D+00 E= 5.137492D-01 4832 MO Center= -1.3D-15, -3.2D-16, -6.1D-16, r^2= 2.5D+00 4833 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4834 ----- ------------ --------------- ----- ------------ --------------- 4835 11 1.060488 1 Ar px 8 -0.935229 1 Ar px 4836 13 0.522443 1 Ar pz 10 -0.460735 1 Ar pz 4837 5 0.262690 1 Ar px 12 0.257110 1 Ar py 4838 9 -0.226742 1 Ar py 4839 4840 Vector 13 Occ=0.000000D+00 E= 6.251529D-01 4841 MO Center= 7.5D-16, -6.0D-16, 2.1D-15, r^2= 1.7D+00 4842 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4843 ----- ------------ --------------- ----- ------------ --------------- 4844 4 1.957894 1 Ar s 3 -1.321327 1 Ar s 4845 14 -0.263891 1 Ar dxx 17 -0.263891 1 Ar dyy 4846 19 -0.263891 1 Ar dzz 4847 4848 Vector 14 Occ=0.000000D+00 E= 1.030207D+00 4849 MO Center= -2.2D-17, -5.8D-17, 2.4D-17, r^2= 5.8D-01 4850 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4851 ----- ------------ --------------- ----- ------------ --------------- 4852 19 0.924293 1 Ar dzz 17 -0.791693 1 Ar dyy 4853 4854 Vector 15 Occ=0.000000D+00 E= 1.030207D+00 4855 MO Center= 2.2D-17, -1.7D-16, 4.8D-17, r^2= 5.8D-01 4856 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4857 ----- ------------ --------------- ----- ------------ --------------- 4858 14 0.986332 1 Ar dxx 17 -0.609907 1 Ar dyy 4859 19 -0.376425 1 Ar dzz 15 -0.152691 1 Ar dxy 4860 4861 Vector 16 Occ=0.000000D+00 E= 1.030207D+00 4862 MO Center= 4.1D-17, 1.8D-16, -1.4D-16, r^2= 5.8D-01 4863 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4864 ----- ------------ --------------- ----- ------------ --------------- 4865 18 1.425125 1 Ar dyz 16 0.762162 1 Ar dxz 4866 15 0.621144 1 Ar dxy 4867 4868 Vector 17 Occ=0.000000D+00 E= 1.030207D+00 4869 MO Center= 4.1D-17, 3.9D-17, 4.1D-17, r^2= 5.8D-01 4870 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4871 ----- ------------ --------------- ----- ------------ --------------- 4872 16 1.021959 1 Ar dxz 15 0.986161 1 Ar dxy 4873 18 -0.981103 1 Ar dyz 4874 4875 Vector 18 Occ=0.000000D+00 E= 1.030207D+00 4876 MO Center= 6.2D-17, 6.6D-17, -6.1D-17, r^2= 5.8D-01 4877 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4878 ----- ------------ --------------- ----- ------------ --------------- 4879 15 1.271304 1 Ar dxy 16 -1.171406 1 Ar dxz 4880 4881 Vector 19 Occ=0.000000D+00 E= 4.346570D+00 4882 MO Center= 4.9D-17, 4.3D-17, -1.3D-17, r^2= 6.5D-01 4883 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4884 ----- ------------ --------------- ----- ------------ --------------- 4885 3 3.831735 1 Ar s 14 -2.023975 1 Ar dxx 4886 17 -2.023975 1 Ar dyy 19 -2.023975 1 Ar dzz 4887 4 0.907527 1 Ar s 2 0.678678 1 Ar s 4888 1 -0.197383 1 Ar s 4889 4890 ----------------------- 4891 Performance information 4892 ----------------------- 4893 4894 Timer overhead = 5.00D-07 seconds/call 4895 4896 Nr. of calls CPU time (s) Wall time (s) GFlops 4897 --------------- ------------------- ------------------------------ ------------------- 4898Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 4899dft: 1-e 5 5 5 0.0 0.0 0.0 2.27E-4 2.29E-4 2.32E-4 4.63E-5 0.0 0.0 0.0 4900dft: gues 1 1 1 2.20E-2 2.40E-2 2.50E-2 2.49E-2 2.49E-2 2.50E-2 2.50E-2 0.0 0.0 0.0 4901dft: xc 5 5 5 0.11 0.11 0.11 0.11 0.11 0.11 2.25E-2 0.0 0.0 0.0 4902dft:xcrho 40 47 50 7.00E-3 1.30E-2 1.90E-2 1.37E-2 1.46E-2 1.54E-2 3.08E-4 0.0 0.0 0.0 4903dft:tabcd 40 47 50 1.40E-2 1.90E-2 2.50E-2 1.95E-2 2.03E-2 2.12E-2 4.23E-4 0.0 0.0 0.0 4904dft:ebf 40 47 50 1.40E-2 1.95E-2 2.40E-2 1.70E-2 1.86E-2 2.13E-2 4.26E-4 0.0 0.0 0.0 4905dft:excf 40 47 50 1.00E-2 1.40E-2 1.90E-2 1.13E-2 1.18E-2 1.22E-2 2.43E-4 0.0 0.0 0.0 4906dft:diag 6 6 6 0.0 7.50E-4 1.00E-3 3.97E-4 3.98E-4 3.99E-4 6.65E-5 0.0 0.0 0.0 4907dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.81E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 4908dft:bld12 5 5 5 0.0 0.0 0.0 4.97E-4 4.98E-4 4.99E-4 9.97E-5 0.0 0.0 0.0 4909dft:diis 5 5 5 0.0 0.0 0.0 1.76E-3 1.76E-3 1.76E-3 3.52E-4 0.0 0.0 0.0 4910dft:fockb 5 5 5 0.11 0.11 0.11 0.11 0.11 0.11 2.26E-2 0.0 0.0 0.0 4911dft:dgemm 41 41 41 0.0 0.0 0.0 1.09E-3 1.13E-3 1.15E-3 2.80E-5 0.0 0.0 0.0 4912dft:scfen 1 1 1 1.00E-3 1.75E-3 2.00E-3 3.56E-3 3.56E-3 3.56E-3 3.56E-3 0.0 0.0 0.0 4913dft:scf 1 1 1 0.13 0.14 0.14 0.15 0.15 0.15 0.15 0.0 0.0 0.0 4914dft:total 1 1 1 0.14 0.15 0.15 0.16 0.16 0.16 0.16 0.0 0.0 0.0 4915 4916 The average no. of pstat calls per process was 2.69D+02 4917 with a timing overhead of 1.34D-04s 4918 4919 4920 Task times cpu: 0.1s wall: 0.2s 4921 4922 4923 NWChem Input Module 4924 ------------------- 4925 4926 4927 4928 NWChem DFT Module 4929 ----------------- 4930 4931 4932 4933 4934 Summary of "ao basis" -> "ao basis" (cartesian) 4935 ------------------------------------------------------------------------------ 4936 Tag Description Shells Functions and Types 4937 ---------------- ------------------------------ ------ --------------------- 4938 Ar user specified 8 19 4s3p1d 4939 4940 4941 int_init: cando_txs set to always be F 4942 Caching 1-el integrals 4943 4944 General Information 4945 ------------------- 4946 SCF calculation type: DFT 4947 Wavefunction type: closed shell. 4948 No. of atoms : 1 4949 No. of electrons : 18 4950 Alpha electrons : 9 4951 Beta electrons : 9 4952 Charge : 0 4953 Spin multiplicity: 1 4954 Use of symmetry is: off; symmetry adaption is: off 4955 Maximum number of iterations: 30 4956 This is a Direct SCF calculation. 4957 AO basis - number of functions: 19 4958 number of shells: 8 4959 Convergence on energy requested: 1.00D-06 4960 Convergence on density requested: 1.00D-05 4961 Convergence on gradient requested: 5.00D-04 4962 4963 XC Information 4964 -------------- 4965 Slater Exchange Functional 1.000 local 4966 VWN V Correlation Functional 1.000 local 4967 4968 Range-Separation Parameters 4969 --------------------------- 4970 Alpha : 0.50 4971 Beta : 0.50 4972 Gamma : 0.30 4973 Short-Range HF : F 4974 4975 Grid Information 4976 ---------------- 4977 Grid used for XC integration: medium 4978 Radial quadrature: Mura-Knowles 4979 Angular quadrature: Lebedev. 4980 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4981 --- ---------- --------- --------- --------- 4982 Ar 1.00 88 4.0 590 4983 Grid pruning is: on 4984 Number of quadrature shells: 88 4985 Spatial weights used: Erf1 4986 4987 Convergence Information 4988 ----------------------- 4989 Convergence aids based upon iterative change in 4990 total energy or number of iterations. 4991 Levelshifting, if invoked, occurs when the 4992 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4993 DIIS, if invoked, will attempt to extrapolate 4994 using up to (NFOCK): 10 stored Fock matrices. 4995 4996 Damping( 0%) Levelshifting(0.5) DIIS 4997 --------------- ------------------- --------------- 4998 dE on: start ASAP start 4999 dE off: 2 iters 30 iters 30 iters 5000 5001 5002 Screening Tolerance Information 5003 ------------------------------- 5004 Density screening/tol_rho: 1.00D-10 5005 AO Gaussian exp screening on grid/accAOfunc: 14 5006 CD Gaussian exp screening on grid/accCDfunc: 20 5007 XC Gaussian exp screening on grid/accXCfunc: 20 5008 Schwarz screening/accCoul: 1.00D-08 5009 5010 ================================== 5011 === Current Density Functional === 5012 ================================== 5013 5014 1.00000000 Hartree-Fock Exchange 5015 1.00000000 CAM-LSD Exchange (T Yanai, DP Tew, NC Handy, Chem.Phys.Lett. 393, 51 (2004) doi:10.1016/j.cplett.2004.06.011) 5016 5017 Range-Separation Parameters 5018 --------------------------- 5019 Alpha : 0.50 5020 Beta : 0.50 5021 Gamma : 0.30 5022 Short-Range HF : F 5023 5024 Superposition of Atomic Density Guess 5025 ------------------------------------- 5026 5027 Sum of atomic energies: -526.71772032 5028 5029 Non-variational initial energy 5030 ------------------------------ 5031 5032 Total energy = -526.717720 5033 1-e energy = -727.986939 5034 2-e energy = 201.269218 5035 HOMO = -0.592639 5036 LUMO = 0.610043 5037 5038 Time after variat. SCF: 1.8 5039 Time prior to 1st pass: 1.8 5040 5041 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 5042 Record size in doubles = 12289 No. of grid_pts per rec = 3070 5043 Max. records in memory = 6 Max. recs in file = 253312716 5044 5045 5046 Memory utilization after 1st SCF pass: 5047 Heap Space remaining (MW): 13.03 13032913 5048 Stack Space remaining (MW): 13.11 13107002 5049 5050 convergence iter energy DeltaE RMS-Dens Diis-err time 5051 ---------------- ----- ----------------- --------- --------- --------- ------ 5052 d= 0,ls=0.0,diis 1 -525.6633137135 -5.26D+02 5.14D-03 1.20D-01 1.8 5053 d= 0,ls=0.0,diis 2 -525.6649297538 -1.62D-03 1.11D-03 3.39D-04 1.8 5054 d= 0,ls=0.0,diis 3 -525.6649556018 -2.58D-05 2.87D-04 3.22D-05 1.8 5055 d= 0,ls=0.0,diis 4 -525.6649590148 -3.41D-06 1.68D-05 1.10D-07 1.8 5056 d= 0,ls=0.0,diis 5 -525.6649590264 -1.16D-08 7.27D-07 1.19D-10 1.9 5057 5058 5059 Total DFT energy = -525.664959026441 5060 One electron energy = -727.815823016835 5061 Coulomb energy = 231.169313746092 5062 Exchange-Corr. energy = -29.018449755698 5063 Nuclear repulsion energy = 0.000000000000 5064 5065 Numeric. integr. density = 18.000000119277 5066 5067 Total iterative time = 0.1s 5068 5069 5070 5071 DFT Final Molecular Orbital Analysis 5072 ------------------------------------ 5073 5074 Vector 1 Occ=2.000000D+00 E=-1.162460D+02 5075 MO Center= -3.3D-19, 1.9D-19, -3.5D-18, r^2= 2.8D-03 5076 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5077 ----- ------------ --------------- ----- ------------ --------------- 5078 1 0.996030 1 Ar s 5079 5080 Vector 2 Occ=2.000000D+00 E=-1.160561D+01 5081 MO Center= 2.1D-17, 2.1D-17, 2.7D-17, r^2= 5.7D-02 5082 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5083 ----- ------------ --------------- ----- ------------ --------------- 5084 2 1.047113 1 Ar s 1 -0.312389 1 Ar s 5085 5086 Vector 3 Occ=2.000000D+00 E=-9.060385D+00 5087 MO Center= 3.8D-17, -2.5D-18, -5.2D-17, r^2= 5.0D-02 5088 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5089 ----- ------------ --------------- ----- ------------ --------------- 5090 5 0.843792 1 Ar px 7 -0.447341 1 Ar pz 5091 6 -0.283346 1 Ar py 5092 5093 Vector 4 Occ=2.000000D+00 E=-9.060385D+00 5094 MO Center= 3.0D-17, 2.5D-17, -2.8D-20, r^2= 5.0D-02 5095 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5096 ----- ------------ --------------- ----- ------------ --------------- 5097 7 -0.712168 1 Ar pz 6 0.680424 1 Ar py 5098 5099 Vector 5 Occ=2.000000D+00 E=-9.060385D+00 5100 MO Center= -2.9D-17, 2.2D-17, -3.7D-18, r^2= 5.0D-02 5101 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5102 ----- ------------ --------------- ----- ------------ --------------- 5103 6 0.670166 1 Ar py 7 0.533934 1 Ar pz 5104 5 0.508110 1 Ar px 5105 5106 Vector 6 Occ=2.000000D+00 E=-1.142794D+00 5107 MO Center= -3.2D-17, -6.7D-17, -6.9D-17, r^2= 6.6D-01 5108 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5109 ----- ------------ --------------- ----- ------------ --------------- 5110 3 0.633575 1 Ar s 4 0.469243 1 Ar s 5111 2 0.396831 1 Ar s 5112 5113 Vector 7 Occ=2.000000D+00 E=-5.371543D-01 5114 MO Center= -7.0D-18, 6.7D-17, 9.6D-17, r^2= 9.4D-01 5115 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5116 ----- ------------ --------------- ----- ------------ --------------- 5117 10 0.804090 1 Ar pz 13 0.338875 1 Ar pz 5118 7 -0.314317 1 Ar pz 5119 5120 Vector 8 Occ=2.000000D+00 E=-5.371543D-01 5121 MO Center= 5.6D-17, 9.0D-17, -2.1D-16, r^2= 9.4D-01 5122 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5123 ----- ------------ --------------- ----- ------------ --------------- 5124 9 0.692408 1 Ar py 8 -0.417697 1 Ar px 5125 12 0.291808 1 Ar py 6 -0.270661 1 Ar py 5126 11 -0.176034 1 Ar px 5 0.163277 1 Ar px 5127 5128 Vector 9 Occ=2.000000D+00 E=-5.371543D-01 5129 MO Center= 4.8D-17, 2.7D-17, 1.3D-17, r^2= 9.4D-01 5130 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5131 ----- ------------ --------------- ----- ------------ --------------- 5132 8 0.687611 1 Ar px 9 0.417340 1 Ar py 5133 11 0.289786 1 Ar px 5 -0.268786 1 Ar px 5134 12 0.175883 1 Ar py 6 -0.163137 1 Ar py 5135 5136 Vector 10 Occ=0.000000D+00 E= 5.743027D-01 5137 MO Center= -4.1D-17, -8.0D-17, 3.4D-16, r^2= 2.5D+00 5138 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5139 ----- ------------ --------------- ----- ------------ --------------- 5140 13 1.204925 1 Ar pz 10 -1.063603 1 Ar pz 5141 7 0.298106 1 Ar pz 5142 5143 Vector 11 Occ=0.000000D+00 E= 5.743027D-01 5144 MO Center= 8.6D-18, 8.6D-18, 6.3D-17, r^2= 2.5D+00 5145 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5146 ----- ------------ --------------- ----- ------------ --------------- 5147 11 1.116519 1 Ar px 8 -0.985565 1 Ar px 5148 12 -0.464825 1 Ar py 9 0.410307 1 Ar py 5149 5 0.276233 1 Ar px 5150 5151 Vector 12 Occ=0.000000D+00 E= 5.743027D-01 5152 MO Center= 8.3D-17, 2.7D-16, 1.4D-17, r^2= 2.5D+00 5153 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5154 ----- ------------ --------------- ----- ------------ --------------- 5155 12 1.113029 1 Ar py 9 -0.982485 1 Ar py 5156 11 0.461828 1 Ar px 8 -0.407662 1 Ar px 5157 6 0.275370 1 Ar py 5158 5159 Vector 13 Occ=0.000000D+00 E= 6.911007D-01 5160 MO Center= -5.6D-17, -2.3D-16, -3.7D-16, r^2= 1.7D+00 5161 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5162 ----- ------------ --------------- ----- ------------ --------------- 5163 4 1.960980 1 Ar s 3 -1.304308 1 Ar s 5164 14 -0.273855 1 Ar dxx 17 -0.273855 1 Ar dyy 5165 19 -0.273855 1 Ar dzz 5166 5167 Vector 14 Occ=0.000000D+00 E= 1.129804D+00 5168 MO Center= 9.2D-18, 4.2D-17, 2.1D-17, r^2= 5.8D-01 5169 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5170 ----- ------------ --------------- ----- ------------ --------------- 5171 19 0.955088 1 Ar dzz 17 -0.715927 1 Ar dyy 5172 14 -0.239161 1 Ar dxx 5173 5174 Vector 15 Occ=0.000000D+00 E= 1.129804D+00 5175 MO Center= 8.0D-17, 1.1D-16, -1.9D-17, r^2= 5.8D-01 5176 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5177 ----- ------------ --------------- ----- ------------ --------------- 5178 18 1.263546 1 Ar dyz 16 0.933627 1 Ar dxz 5179 15 0.486115 1 Ar dxy 14 0.311728 1 Ar dxx 5180 17 -0.187335 1 Ar dyy 5181 5182 Vector 16 Occ=0.000000D+00 E= 1.129804D+00 5183 MO Center= -9.2D-17, 1.3D-16, 5.0D-17, r^2= 5.8D-01 5184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5185 ----- ------------ --------------- ----- ------------ --------------- 5186 14 0.910777 1 Ar dxx 17 -0.658900 1 Ar dyy 5187 16 -0.414310 1 Ar dxz 15 -0.323290 1 Ar dxy 5188 18 -0.263857 1 Ar dyz 19 -0.251876 1 Ar dzz 5189 5190 Vector 17 Occ=0.000000D+00 E= 1.129804D+00 5191 MO Center= -4.5D-17, 1.3D-16, -2.1D-17, r^2= 5.8D-01 5192 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5193 ----- ------------ --------------- ----- ------------ --------------- 5194 15 1.625663 1 Ar dxy 16 -0.415547 1 Ar dxz 5195 18 -0.389541 1 Ar dyz 5196 5197 Vector 18 Occ=0.000000D+00 E= 1.129804D+00 5198 MO Center= 2.0D-17, 1.1D-17, 1.4D-16, r^2= 5.8D-01 5199 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5200 ----- ------------ --------------- ----- ------------ --------------- 5201 16 1.332129 1 Ar dxz 18 -1.080002 1 Ar dyz 5202 5203 Vector 19 Occ=0.000000D+00 E= 4.507730D+00 5204 MO Center= 6.3D-18, -2.2D-18, -5.5D-18, r^2= 6.4D-01 5205 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5206 ----- ------------ --------------- ----- ------------ --------------- 5207 3 3.839232 1 Ar s 14 -2.022637 1 Ar dxx 5208 17 -2.022637 1 Ar dyy 19 -2.022637 1 Ar dzz 5209 4 0.898678 1 Ar s 2 0.678367 1 Ar s 5210 1 -0.197831 1 Ar s 5211 5212 ----------------------- 5213 Performance information 5214 ----------------------- 5215 5216 Timer overhead = 5.00D-07 seconds/call 5217 5218 Nr. of calls CPU time (s) Wall time (s) GFlops 5219 --------------- ------------------- ------------------------------ ------------------- 5220Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 5221dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.31E-4 2.32E-4 2.33E-4 4.66E-5 0.0 0.0 0.0 5222dft: gues 1 1 1 2.30E-2 2.32E-2 2.40E-2 2.49E-2 2.50E-2 2.50E-2 2.50E-2 0.0 0.0 0.0 5223dft: xc 5 5 5 6.10E-2 6.42E-2 6.60E-2 6.91E-2 6.91E-2 6.91E-2 1.38E-2 0.0 0.0 0.0 5224dft:xcrho 40 47 55 5.00E-3 6.75E-3 8.00E-3 6.16E-3 6.27E-3 6.37E-3 1.16E-4 0.0 0.0 0.0 5225dft:tabcd 40 47 55 3.00E-3 4.00E-3 6.00E-3 4.53E-3 5.05E-3 5.35E-3 9.73E-5 0.0 0.0 0.0 5226dft:ebf 40 47 55 3.00E-3 3.25E-3 4.00E-3 5.74E-3 5.93E-3 6.06E-3 1.10E-4 0.0 0.0 0.0 5227dft:excf 40 47 55 6.00E-3 7.25E-3 8.00E-3 6.06E-3 6.14E-3 6.24E-3 1.13E-4 0.0 0.0 0.0 5228dft:diag 6 6 6 0.0 0.0 0.0 4.00E-4 4.01E-4 4.02E-4 6.70E-5 0.0 0.0 0.0 5229dft:vcoul 5 5 5 0.0 5.00E-4 1.00E-3 3.93E-5 4.18E-5 4.82E-5 9.63E-6 0.0 0.0 0.0 5230dft:bld12 5 5 5 0.0 0.0 0.0 4.90E-4 4.92E-4 4.93E-4 9.87E-5 0.0 0.0 0.0 5231dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.74E-3 1.74E-3 1.75E-3 3.49E-4 0.0 0.0 0.0 5232dft:fockb 5 5 5 6.30E-2 6.57E-2 6.80E-2 6.96E-2 6.96E-2 6.96E-2 1.39E-2 0.0 0.0 0.0 5233dft:dgemm 41 41 41 0.0 0.0 0.0 1.09E-3 1.13E-3 1.14E-3 2.78E-5 0.0 0.0 0.0 5234dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 3.60E-3 3.60E-3 3.60E-3 3.60E-3 0.0 0.0 0.0 5235dft:scf 1 1 1 9.40E-2 9.62E-2 9.90E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 5236dft:total 1 1 1 0.10 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 5237 5238 The average no. of pstat calls per process was 2.69D+02 5239 with a timing overhead of 1.34D-04s 5240 5241 5242 Task times cpu: 0.1s wall: 0.1s 5243 5244 5245 NWChem Input Module 5246 ------------------- 5247 5248 5249 5250 NWChem DFT Module 5251 ----------------- 5252 5253 5254 5255 5256 Summary of "ao basis" -> "ao basis" (cartesian) 5257 ------------------------------------------------------------------------------ 5258 Tag Description Shells Functions and Types 5259 ---------------- ------------------------------ ------ --------------------- 5260 Ar user specified 8 19 4s3p1d 5261 5262 5263 Caching 1-el integrals 5264 5265 General Information 5266 ------------------- 5267 SCF calculation type: DFT 5268 Wavefunction type: closed shell. 5269 No. of atoms : 1 5270 No. of electrons : 18 5271 Alpha electrons : 9 5272 Beta electrons : 9 5273 Charge : 0 5274 Spin multiplicity: 1 5275 Use of symmetry is: off; symmetry adaption is: off 5276 Maximum number of iterations: 30 5277 AO basis - number of functions: 19 5278 number of shells: 8 5279 Convergence on energy requested: 1.00D-06 5280 Convergence on density requested: 1.00D-05 5281 Convergence on gradient requested: 5.00D-04 5282 5283 XC Information 5284 -------------- 5285 Slater Exchange Functional 1.000 local 5286 VWN V Correlation Functional 1.000 local 5287 5288 Grid Information 5289 ---------------- 5290 Grid used for XC integration: medium 5291 Radial quadrature: Mura-Knowles 5292 Angular quadrature: Lebedev. 5293 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 5294 --- ---------- --------- --------- --------- 5295 Ar 1.00 88 4.0 590 5296 Grid pruning is: on 5297 Number of quadrature shells: 88 5298 Spatial weights used: Erf1 5299 5300 Convergence Information 5301 ----------------------- 5302 Convergence aids based upon iterative change in 5303 total energy or number of iterations. 5304 Levelshifting, if invoked, occurs when the 5305 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 5306 DIIS, if invoked, will attempt to extrapolate 5307 using up to (NFOCK): 10 stored Fock matrices. 5308 5309 Damping( 0%) Levelshifting(0.5) DIIS 5310 --------------- ------------------- --------------- 5311 dE on: start ASAP start 5312 dE off: 2 iters 30 iters 30 iters 5313 5314 5315 Screening Tolerance Information 5316 ------------------------------- 5317 Density screening/tol_rho: 1.00D-10 5318 AO Gaussian exp screening on grid/accAOfunc: 14 5319 CD Gaussian exp screening on grid/accCDfunc: 20 5320 XC Gaussian exp screening on grid/accXCfunc: 20 5321 Schwarz screening/accCoul: 1.00D-08 5322 5323 ================================== 5324 === Current Density Functional === 5325 ================================== 5326 5327 1.00000000 FT97 B Exchange (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) 5328 5329 Superposition of Atomic Density Guess 5330 ------------------------------------- 5331 5332 Sum of atomic energies: -526.71772032 5333 5334 Non-variational initial energy 5335 ------------------------------ 5336 5337 Total energy = -526.717720 5338 1-e energy = -727.986939 5339 2-e energy = 201.269218 5340 HOMO = -0.592639 5341 LUMO = 0.610043 5342 5343 Time after variat. SCF: 1.9 5344 Time prior to 1st pass: 1.9 5345 5346 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 5347 Record size in doubles = 12289 No. of grid_pts per rec = 3070 5348 Max. records in memory = 6 Max. recs in file = 253312716 5349 5350 5351 Memory utilization after 1st SCF pass: 5352 Heap Space remaining (MW): 13.03 13031073 5353 Stack Space remaining (MW): 13.11 13107002 5354 5355 convergence iter energy DeltaE RMS-Dens Diis-err time 5356 ---------------- ----- ----------------- --------- --------- --------- ------ 5357 d= 0,ls=0.0,diis 1 -526.7274659744 -5.27D+02 6.39D-03 1.41D-01 1.9 5358 d= 0,ls=0.0,diis 2 -526.7301292712 -2.66D-03 2.33D-03 1.34D-03 2.0 5359 d= 0,ls=0.0,diis 3 -526.7301639011 -3.46D-05 1.07D-03 3.69D-04 2.0 5360 d= 0,ls=0.0,diis 4 -526.7302104003 -4.65D-05 8.29D-05 2.48D-06 2.0 5361 d= 0,ls=0.0,diis 5 -526.7302107402 -3.40D-07 2.58D-08 2.11D-13 2.0 5362 5363 5364 Total DFT energy = -526.730210740225 5365 One electron energy = -727.830219168300 5366 Coulomb energy = 231.180657880472 5367 Exchange-Corr. energy = -30.080649452396 5368 Nuclear repulsion energy = 0.000000000000 5369 5370 Numeric. integr. density = 18.000000119874 5371 5372 Total iterative time = 0.1s 5373 5374 5375 5376 DFT Final Molecular Orbital Analysis 5377 ------------------------------------ 5378 5379 Vector 1 Occ=2.000000D+00 E=-1.142729D+02 5380 MO Center= -3.3D-18, 5.0D-18, -1.1D-18, r^2= 2.8D-03 5381 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5382 ----- ------------ --------------- ----- ------------ --------------- 5383 1 0.996432 1 Ar s 5384 5385 Vector 2 Occ=2.000000D+00 E=-1.079472D+01 5386 MO Center= -4.4D-17, 4.0D-17, 1.4D-18, r^2= 5.8D-02 5387 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5388 ----- ------------ --------------- ----- ------------ --------------- 5389 2 1.045771 1 Ar s 1 -0.310848 1 Ar s 5390 5391 Vector 3 Occ=2.000000D+00 E=-8.396369D+00 5392 MO Center= 4.4D-17, -3.2D-17, 8.3D-18, r^2= 5.0D-02 5393 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5394 ----- ------------ --------------- ----- ------------ --------------- 5395 6 0.758038 1 Ar py 5 -0.596115 1 Ar px 5396 7 -0.245721 1 Ar pz 5397 5398 Vector 4 Occ=2.000000D+00 E=-8.396369D+00 5399 MO Center= 1.7D-17, 2.5D-17, -1.0D-17, r^2= 5.0D-02 5400 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5401 ----- ------------ --------------- ----- ------------ --------------- 5402 7 0.776539 1 Ar pz 5 -0.586145 1 Ar px 5403 6 -0.209222 1 Ar py 5404 5405 Vector 5 Occ=2.000000D+00 E=-8.396369D+00 5406 MO Center= 8.2D-19, -4.6D-18, 2.1D-17, r^2= 5.0D-02 5407 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5408 ----- ------------ --------------- ----- ------------ --------------- 5409 6 0.609884 1 Ar py 7 0.571805 1 Ar pz 5410 5 0.539846 1 Ar px 5411 5412 Vector 6 Occ=2.000000D+00 E=-8.395394D-01 5413 MO Center= 5.8D-17, 8.0D-18, 4.2D-17, r^2= 6.5D-01 5414 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5415 ----- ------------ --------------- ----- ------------ --------------- 5416 3 0.644092 1 Ar s 4 0.451990 1 Ar s 5417 2 0.398636 1 Ar s 5418 5419 Vector 7 Occ=2.000000D+00 E=-3.337026D-01 5420 MO Center= -1.8D-16, 5.3D-17, -1.3D-16, r^2= 9.4D-01 5421 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5422 ----- ------------ --------------- ----- ------------ --------------- 5423 9 0.741991 1 Ar py 12 0.313822 1 Ar py 5424 10 -0.294087 1 Ar pz 6 -0.291859 1 Ar py 5425 5426 Vector 8 Occ=2.000000D+00 E=-3.337026D-01 5427 MO Center= 5.4D-17, -2.8D-17, -3.7D-19, r^2= 9.4D-01 5428 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5429 ----- ------------ --------------- ----- ------------ --------------- 5430 10 0.751796 1 Ar pz 13 0.317969 1 Ar pz 5431 7 -0.295716 1 Ar pz 9 0.282950 1 Ar py 5432 5433 Vector 9 Occ=2.000000D+00 E=-3.337026D-01 5434 MO Center= 2.8D-17, -1.8D-17, -1.6D-16, r^2= 9.4D-01 5435 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5436 ----- ------------ --------------- ----- ------------ --------------- 5437 8 0.793263 1 Ar px 11 0.335507 1 Ar px 5438 5 -0.312027 1 Ar px 5439 5440 Vector 10 Occ=0.000000D+00 E= 4.320395D-01 5441 MO Center= 1.3D-16, -9.1D-17, 2.4D-16, r^2= 2.5D+00 5442 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5443 ----- ------------ --------------- ----- ------------ --------------- 5444 13 -0.832966 1 Ar pz 12 0.825357 1 Ar py 5445 10 0.735814 1 Ar pz 9 -0.729093 1 Ar py 5446 11 -0.295467 1 Ar px 8 0.261006 1 Ar px 5447 7 -0.207242 1 Ar pz 6 0.205349 1 Ar py 5448 5449 Vector 11 Occ=0.000000D+00 E= 4.320395D-01 5450 MO Center= -2.0D-16, -8.7D-17, -9.9D-17, r^2= 2.5D+00 5451 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5452 ----- ------------ --------------- ----- ------------ --------------- 5453 11 0.943919 1 Ar px 8 -0.833826 1 Ar px 5454 12 0.677072 1 Ar py 9 -0.598103 1 Ar py 5455 13 0.336063 1 Ar pz 10 -0.296867 1 Ar pz 5456 5 0.234847 1 Ar px 6 0.168456 1 Ar py 5457 5458 Vector 12 Occ=0.000000D+00 E= 4.320395D-01 5459 MO Center= 2.7D-16, -2.1D-16, -2.2D-16, r^2= 2.5D+00 5460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5461 ----- ------------ --------------- ----- ------------ --------------- 5462 13 0.809677 1 Ar pz 10 -0.715242 1 Ar pz 5463 11 -0.695747 1 Ar px 8 0.614600 1 Ar px 5464 12 0.568072 1 Ar py 9 -0.501816 1 Ar py 5465 7 0.201448 1 Ar pz 5 -0.173102 1 Ar px 5466 5467 Vector 13 Occ=0.000000D+00 E= 5.351823D-01 5468 MO Center= -2.8D-16, 6.5D-16, 5.6D-17, r^2= 1.7D+00 5469 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5470 ----- ------------ --------------- ----- ------------ --------------- 5471 4 1.957609 1 Ar s 3 -1.329952 1 Ar s 5472 14 -0.257342 1 Ar dxx 17 -0.257342 1 Ar dyy 5473 19 -0.257342 1 Ar dzz 5474 5475 Vector 14 Occ=0.000000D+00 E= 8.963091D-01 5476 MO Center= 2.4D-16, 8.9D-17, 7.3D-17, r^2= 5.8D-01 5477 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5478 ----- ------------ --------------- ----- ------------ --------------- 5479 15 1.318384 1 Ar dxy 16 1.074451 1 Ar dxz 5480 18 0.209284 1 Ar dyz 5481 5482 Vector 15 Occ=0.000000D+00 E= 8.963091D-01 5483 MO Center= 9.9D-18, -2.7D-16, -1.9D-16, r^2= 5.8D-01 5484 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5485 ----- ------------ --------------- ----- ------------ --------------- 5486 19 -0.863234 1 Ar dzz 17 0.857933 1 Ar dyy 5487 5488 Vector 16 Occ=0.000000D+00 E= 8.963091D-01 5489 MO Center= 4.7D-18, -1.8D-16, -1.2D-17, r^2= 5.8D-01 5490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5491 ----- ------------ --------------- ----- ------------ --------------- 5492 14 0.994050 1 Ar dxx 17 -0.509965 1 Ar dyy 5493 19 -0.484085 1 Ar dzz 5494 5495 Vector 17 Occ=0.000000D+00 E= 8.963091D-01 5496 MO Center= -1.0D-17, -8.4D-17, 3.2D-17, r^2= 5.8D-01 5497 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5498 ----- ------------ --------------- ----- ------------ --------------- 5499 18 1.397698 1 Ar dyz 15 -0.771469 1 Ar dxy 5500 16 0.666170 1 Ar dxz 5501 5502 Vector 18 Occ=0.000000D+00 E= 8.963091D-01 5503 MO Center= 8.6D-17, 8.0D-17, -2.5D-16, r^2= 5.8D-01 5504 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5505 ----- ------------ --------------- ----- ------------ --------------- 5506 16 1.171540 1 Ar dxz 18 -0.995911 1 Ar dyz 5507 15 -0.796459 1 Ar dxy 5508 5509 Vector 19 Occ=0.000000D+00 E= 4.190450D+00 5510 MO Center= 1.5D-17, 2.3D-17, 2.1D-17, r^2= 6.5D-01 5511 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5512 ----- ------------ --------------- ----- ------------ --------------- 5513 3 3.828711 1 Ar s 14 -2.024807 1 Ar dxx 5514 17 -2.024807 1 Ar dyy 19 -2.024807 1 Ar dzz 5515 4 0.914722 1 Ar s 2 0.679395 1 Ar s 5516 1 -0.197177 1 Ar s 5517 5518 ----------------------- 5519 Performance information 5520 ----------------------- 5521 5522 Timer overhead = 5.00D-07 seconds/call 5523 5524 Nr. of calls CPU time (s) Wall time (s) GFlops 5525 --------------- ------------------- ------------------------------ ------------------- 5526Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 5527dft: 1-e 5 5 5 0.0 0.0 0.0 2.27E-4 2.29E-4 2.31E-4 4.62E-5 0.0 0.0 0.0 5528dft: gues 1 1 1 3.00E-2 3.20E-2 3.30E-2 3.32E-2 3.32E-2 3.32E-2 3.32E-2 0.0 0.0 0.0 5529dft: xc 5 5 5 0.12 0.12 0.13 0.13 0.13 0.13 2.56E-2 0.0 0.0 0.0 5530dft:xcrho 40 47 55 1.20E-2 1.40E-2 1.80E-2 1.44E-2 1.47E-2 1.52E-2 2.76E-4 0.0 0.0 0.0 5531dft:tabcd 40 47 55 1.60E-2 2.30E-2 2.60E-2 1.98E-2 2.03E-2 2.10E-2 3.82E-4 0.0 0.0 0.0 5532dft:ebf 40 47 55 1.70E-2 1.97E-2 2.10E-2 1.69E-2 1.88E-2 2.31E-2 4.20E-4 0.0 0.0 0.0 5533dft:excf 40 47 55 4.00E-3 7.50E-3 1.40E-2 1.01E-2 1.06E-2 1.12E-2 2.04E-4 0.0 0.0 0.0 5534dft:diag 6 6 6 0.0 0.0 0.0 4.04E-4 4.05E-4 4.07E-4 6.78E-5 0.0 0.0 0.0 5535dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.87E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 5536dft:bld12 5 5 5 3.00E-3 3.00E-3 3.00E-3 5.25E-4 5.25E-4 5.26E-4 1.05E-4 0.0 0.0 0.0 5537dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 1.80E-3 1.80E-3 1.80E-3 3.61E-4 0.0 0.0 0.0 5538dft:fockb 5 5 5 0.12 0.12 0.13 0.13 0.13 0.13 2.57E-2 0.0 0.0 0.0 5539dft:dgemm 41 41 41 3.00E-3 3.00E-3 3.00E-3 1.12E-3 1.16E-3 1.17E-3 2.86E-5 0.0 0.0 0.0 5540dft:scfen 1 1 1 0.0 2.50E-3 4.00E-3 3.62E-3 3.62E-3 3.62E-3 3.62E-3 0.0 0.0 0.0 5541dft:scf 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 5542dft:total 1 1 1 0.17 0.18 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 5543 5544 The average no. of pstat calls per process was 2.69D+02 5545 with a timing overhead of 1.34D-04s 5546 5547 5548 Task times cpu: 0.2s wall: 0.2s 5549 5550 5551 NWChem Input Module 5552 ------------------- 5553 5554 5555 5556 NWChem DFT Module 5557 ----------------- 5558 5559 5560 5561 5562 Summary of "ao basis" -> "ao basis" (cartesian) 5563 ------------------------------------------------------------------------------ 5564 Tag Description Shells Functions and Types 5565 ---------------- ------------------------------ ------ --------------------- 5566 Ar user specified 8 19 4s3p1d 5567 5568 5569 Caching 1-el integrals 5570 5571 General Information 5572 ------------------- 5573 SCF calculation type: DFT 5574 Wavefunction type: closed shell. 5575 No. of atoms : 1 5576 No. of electrons : 18 5577 Alpha electrons : 9 5578 Beta electrons : 9 5579 Charge : 0 5580 Spin multiplicity: 1 5581 Use of symmetry is: off; symmetry adaption is: off 5582 Maximum number of iterations: 30 5583 AO basis - number of functions: 19 5584 number of shells: 8 5585 Convergence on energy requested: 1.00D-06 5586 Convergence on density requested: 1.00D-05 5587 Convergence on gradient requested: 5.00D-04 5588 5589 XC Information 5590 -------------- 5591 Slater Exchange Functional 1.000 local 5592 VWN V Correlation Functional 1.000 local 5593 5594 Grid Information 5595 ---------------- 5596 Grid used for XC integration: medium 5597 Radial quadrature: Mura-Knowles 5598 Angular quadrature: Lebedev. 5599 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 5600 --- ---------- --------- --------- --------- 5601 Ar 1.00 88 4.0 590 5602 Grid pruning is: on 5603 Number of quadrature shells: 88 5604 Spatial weights used: Erf1 5605 5606 Convergence Information 5607 ----------------------- 5608 Convergence aids based upon iterative change in 5609 total energy or number of iterations. 5610 Levelshifting, if invoked, occurs when the 5611 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 5612 DIIS, if invoked, will attempt to extrapolate 5613 using up to (NFOCK): 10 stored Fock matrices. 5614 5615 Damping( 0%) Levelshifting(0.5) DIIS 5616 --------------- ------------------- --------------- 5617 dE on: start ASAP start 5618 dE off: 2 iters 30 iters 30 iters 5619 5620 5621 Screening Tolerance Information 5622 ------------------------------- 5623 Density screening/tol_rho: 1.00D-10 5624 AO Gaussian exp screening on grid/accAOfunc: 14 5625 CD Gaussian exp screening on grid/accCDfunc: 20 5626 XC Gaussian exp screening on grid/accXCfunc: 20 5627 Schwarz screening/accCoul: 1.00D-08 5628 5629 ================================== 5630 === Current Density Functional === 5631 ================================== 5632 5633 1.00000000 GILL Exchange (PMW Gill, Mol.Phys. 89, 433 (1996) doi:10.1080/002689796173813) 5634 5635 Superposition of Atomic Density Guess 5636 ------------------------------------- 5637 5638 Sum of atomic energies: -526.71772032 5639 5640 Non-variational initial energy 5641 ------------------------------ 5642 5643 Total energy = -526.717720 5644 1-e energy = -727.986939 5645 2-e energy = 201.269218 5646 HOMO = -0.592639 5647 LUMO = 0.610043 5648 5649 Time after variat. SCF: 2.1 5650 Time prior to 1st pass: 2.1 5651 5652 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 5653 Record size in doubles = 12289 No. of grid_pts per rec = 3070 5654 Max. records in memory = 6 Max. recs in file = 253312716 5655 5656 5657 Memory utilization after 1st SCF pass: 5658 Heap Space remaining (MW): 13.03 13031073 5659 Stack Space remaining (MW): 13.11 13107002 5660 5661 convergence iter energy DeltaE RMS-Dens Diis-err time 5662 ---------------- ----- ----------------- --------- --------- --------- ------ 5663 d= 0,ls=0.0,diis 1 -526.7479400326 -5.27D+02 6.49D-03 2.02D-01 2.1 5664 d= 0,ls=0.0,diis 2 -526.7513774853 -3.44D-03 6.82D-04 5.76D-04 2.1 5665 d= 0,ls=0.0,diis 3 -526.7513949395 -1.75D-05 2.63D-04 1.16D-05 2.2 5666 d= 0,ls=0.0,diis 4 -526.7513957272 -7.88D-07 9.89D-05 3.61D-06 2.2 5667 d= 0,ls=0.0,diis 5 -526.7513961987 -4.71D-07 4.10D-08 4.76D-13 2.2 5668 5669 5670 Total DFT energy = -526.751396198696 5671 One electron energy = -727.939318136585 5672 Coulomb energy = 231.295664055651 5673 Exchange-Corr. energy = -30.107742117762 5674 Nuclear repulsion energy = 0.000000000000 5675 5676 Numeric. integr. density = 18.000000117781 5677 5678 Total iterative time = 0.1s 5679 5680 5681 5682 DFT Final Molecular Orbital Analysis 5683 ------------------------------------ 5684 5685 Vector 1 Occ=2.000000D+00 E=-1.142314D+02 5686 MO Center= -2.0D-18, 3.5D-18, -1.6D-18, r^2= 2.8D-03 5687 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5688 ----- ------------ --------------- ----- ------------ --------------- 5689 1 0.996249 1 Ar s 5690 5691 Vector 2 Occ=2.000000D+00 E=-1.079650D+01 5692 MO Center= -6.6D-17, 4.6D-17, 2.9D-18, r^2= 5.8D-02 5693 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5694 ----- ------------ --------------- ----- ------------ --------------- 5695 2 1.044518 1 Ar s 1 -0.310827 1 Ar s 5696 5697 Vector 3 Occ=2.000000D+00 E=-8.426753D+00 5698 MO Center= 1.8D-17, 2.3D-17, 2.4D-17, r^2= 5.0D-02 5699 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5700 ----- ------------ --------------- ----- ------------ --------------- 5701 7 0.861637 1 Ar pz 6 0.408859 1 Ar py 5702 5 0.284454 1 Ar px 5703 5704 Vector 4 Occ=2.000000D+00 E=-8.426753D+00 5705 MO Center= 3.0D-17, 4.6D-17, -4.0D-17, r^2= 5.0D-02 5706 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5707 ----- ------------ --------------- ----- ------------ --------------- 5708 5 0.781228 1 Ar px 7 -0.455239 1 Ar pz 5709 6 0.415859 1 Ar py 5710 5711 Vector 5 Occ=2.000000D+00 E=-8.426753D+00 5712 MO Center= 4.4D-17, -6.8D-17, 1.1D-17, r^2= 5.0D-02 5713 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5714 ----- ------------ --------------- ----- ------------ --------------- 5715 6 0.806470 1 Ar py 5 -0.547053 1 Ar px 5716 7 -0.202082 1 Ar pz 5717 5718 Vector 6 Occ=2.000000D+00 E=-8.422593D-01 5719 MO Center= -1.0D-16, -1.1D-16, -6.3D-17, r^2= 6.5D-01 5720 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5721 ----- ------------ --------------- ----- ------------ --------------- 5722 3 0.653014 1 Ar s 4 0.455713 1 Ar s 5723 2 0.401356 1 Ar s 5724 5725 Vector 7 Occ=2.000000D+00 E=-3.391827D-01 5726 MO Center= 7.5D-17, -1.2D-16, 2.1D-17, r^2= 9.4D-01 5727 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5728 ----- ------------ --------------- ----- ------------ --------------- 5729 10 0.806705 1 Ar pz 13 0.337077 1 Ar pz 5730 7 -0.316871 1 Ar pz 5731 5732 Vector 8 Occ=2.000000D+00 E=-3.391827D-01 5733 MO Center= 1.0D-16, 1.2D-16, 1.2D-17, r^2= 9.4D-01 5734 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5735 ----- ------------ --------------- ----- ------------ --------------- 5736 8 0.661552 1 Ar px 9 0.461680 1 Ar py 5737 11 0.276426 1 Ar px 5 -0.259855 1 Ar px 5738 12 0.192911 1 Ar py 6 -0.181347 1 Ar py 5739 5740 Vector 9 Occ=2.000000D+00 E=-3.391827D-01 5741 MO Center= -1.6D-16, 3.2D-17, 1.4D-17, r^2= 9.4D-01 5742 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5743 ----- ------------ --------------- ----- ------------ --------------- 5744 9 0.664554 1 Ar py 8 -0.464406 1 Ar px 5745 12 0.277680 1 Ar py 6 -0.261035 1 Ar py 5746 11 -0.194050 1 Ar px 5 0.182417 1 Ar px 5747 5748 Vector 10 Occ=0.000000D+00 E= 4.264873D-01 5749 MO Center= -1.2D-16, -9.6D-16, -2.4D-16, r^2= 2.5D+00 5750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5751 ----- ------------ --------------- ----- ------------ --------------- 5752 12 1.180606 1 Ar py 9 -1.040213 1 Ar py 5753 6 0.292672 1 Ar py 13 0.249559 1 Ar pz 5754 10 -0.219882 1 Ar pz 5755 5756 Vector 11 Occ=0.000000D+00 E= 4.264873D-01 5757 MO Center= 1.1D-16, -5.0D-17, 1.1D-16, r^2= 2.5D+00 5758 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5759 ----- ------------ --------------- ----- ------------ --------------- 5760 13 0.914021 1 Ar pz 10 -0.805330 1 Ar pz 5761 11 0.752233 1 Ar px 8 -0.662780 1 Ar px 5762 12 -0.251212 1 Ar py 7 0.226586 1 Ar pz 5763 9 0.221339 1 Ar py 5 0.186478 1 Ar px 5764 5765 Vector 12 Occ=0.000000D+00 E= 4.264873D-01 5766 MO Center= 2.5D-16, 1.1D-17, -2.7D-16, r^2= 2.5D+00 5767 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5768 ----- ------------ --------------- ----- ------------ --------------- 5769 11 0.943533 1 Ar px 8 -0.831332 1 Ar px 5770 13 -0.752783 1 Ar pz 10 0.663265 1 Ar pz 5771 5 0.233902 1 Ar px 7 -0.186615 1 Ar pz 5772 5773 Vector 13 Occ=0.000000D+00 E= 5.247760D-01 5774 MO Center= -4.1D-16, 1.1D-15, 3.6D-16, r^2= 1.7D+00 5775 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5776 ----- ------------ --------------- ----- ------------ --------------- 5777 4 1.955995 1 Ar s 3 -1.335823 1 Ar s 5778 14 -0.254474 1 Ar dxx 17 -0.254474 1 Ar dyy 5779 19 -0.254474 1 Ar dzz 5780 5781 Vector 14 Occ=0.000000D+00 E= 8.956333D-01 5782 MO Center= 1.7D-18, 2.6D-17, -1.6D-17, r^2= 5.8D-01 5783 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5784 ----- ------------ --------------- ----- ------------ --------------- 5785 18 1.635871 1 Ar dyz 15 0.410222 1 Ar dxy 5786 16 0.342215 1 Ar dxz 5787 5788 Vector 15 Occ=0.000000D+00 E= 8.956333D-01 5789 MO Center= 1.3D-18, -2.7D-16, 3.4D-17, r^2= 5.8D-01 5790 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5791 ----- ------------ --------------- ----- ------------ --------------- 5792 14 0.955751 1 Ar dxx 17 -0.728234 1 Ar dyy 5793 19 -0.227518 1 Ar dzz 5794 5795 Vector 16 Occ=0.000000D+00 E= 8.956333D-01 5796 MO Center= 5.8D-17, 2.9D-17, 1.8D-17, r^2= 5.8D-01 5797 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5798 ----- ------------ --------------- ----- ------------ --------------- 5799 19 0.821983 1 Ar dzz 15 -0.696774 1 Ar dxy 5800 16 0.621090 1 Ar dxz 17 -0.556921 1 Ar dyy 5801 14 -0.265062 1 Ar dxx 5802 5803 Vector 17 Occ=0.000000D+00 E= 8.956333D-01 5804 MO Center= -1.8D-16, 8.0D-17, 7.1D-17, r^2= 5.8D-01 5805 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5806 ----- ------------ --------------- ----- ------------ --------------- 5807 15 1.099520 1 Ar dxy 16 -0.951957 1 Ar dxz 5808 19 0.508353 1 Ar dzz 17 -0.390672 1 Ar dyy 5809 18 -0.187192 1 Ar dyz 5810 5811 Vector 18 Occ=0.000000D+00 E= 8.956333D-01 5812 MO Center= 1.6D-16, 1.5D-16, 1.2D-16, r^2= 5.8D-01 5813 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5814 ----- ------------ --------------- ----- ------------ --------------- 5815 16 1.261284 1 Ar dxz 15 1.062319 1 Ar dxy 5816 18 -0.521742 1 Ar dyz 5817 5818 Vector 19 Occ=0.000000D+00 E= 4.172154D+00 5819 MO Center= 2.8D-17, -1.3D-19, -1.4D-17, r^2= 6.5D-01 5820 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5821 ----- ------------ --------------- ----- ------------ --------------- 5822 3 3.825175 1 Ar s 14 -2.025192 1 Ar dxx 5823 17 -2.025192 1 Ar dyy 19 -2.025192 1 Ar dzz 5824 4 0.916328 1 Ar s 2 0.679700 1 Ar s 5825 1 -0.197407 1 Ar s 5826 5827 ----------------------- 5828 Performance information 5829 ----------------------- 5830 5831 Timer overhead = 5.00D-07 seconds/call 5832 5833 Nr. of calls CPU time (s) Wall time (s) GFlops 5834 --------------- ------------------- ------------------------------ ------------------- 5835Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 5836dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.26E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 5837dft: gues 1 1 1 3.10E-2 3.20E-2 3.30E-2 3.34E-2 3.34E-2 3.34E-2 3.34E-2 0.0 0.0 0.0 5838dft: xc 5 5 5 0.12 0.12 0.12 0.12 0.12 0.12 2.45E-2 0.0 0.0 0.0 5839dft:xcrho 30 47 60 1.20E-2 1.37E-2 1.60E-2 1.45E-2 1.50E-2 1.56E-2 2.60E-4 0.0 0.0 0.0 5840dft:tabcd 30 47 60 1.90E-2 2.17E-2 2.50E-2 2.04E-2 2.05E-2 2.08E-2 3.46E-4 0.0 0.0 0.0 5841dft:ebf 30 47 60 1.60E-2 1.80E-2 2.00E-2 1.69E-2 1.87E-2 2.27E-2 3.78E-4 0.0 0.0 0.0 5842dft:excf 30 47 60 3.00E-3 4.75E-3 6.00E-3 5.45E-3 5.66E-3 5.88E-3 9.80E-5 0.0 0.0 0.0 5843dft:diag 6 6 6 0.0 0.0 0.0 4.06E-4 4.06E-4 4.07E-4 6.78E-5 0.0 0.0 0.0 5844dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.71E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 5845dft:bld12 5 5 5 0.0 0.0 0.0 5.03E-4 5.03E-4 5.04E-4 1.01E-4 0.0 0.0 0.0 5846dft:diis 5 5 5 0.0 0.0 0.0 1.75E-3 1.76E-3 1.76E-3 3.52E-4 0.0 0.0 0.0 5847dft:fockb 5 5 5 0.12 0.12 0.12 0.12 0.12 0.12 2.45E-2 0.0 0.0 0.0 5848dft:dgemm 41 41 41 0.0 0.0 0.0 1.09E-3 1.13E-3 1.15E-3 2.80E-5 0.0 0.0 0.0 5849dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 3.66E-3 3.66E-3 3.66E-3 3.66E-3 0.0 0.0 0.0 5850dft:scf 1 1 1 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 5851dft:total 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 5852 5853 The average no. of pstat calls per process was 2.69D+02 5854 with a timing overhead of 1.34D-04s 5855 5856 5857 Task times cpu: 0.2s wall: 0.2s 5858 5859 5860 NWChem Input Module 5861 ------------------- 5862 5863 5864 5865 NWChem DFT Module 5866 ----------------- 5867 5868 5869 5870 5871 Summary of "ao basis" -> "ao basis" (cartesian) 5872 ------------------------------------------------------------------------------ 5873 Tag Description Shells Functions and Types 5874 ---------------- ------------------------------ ------ --------------------- 5875 Ar user specified 8 19 4s3p1d 5876 5877 5878 Caching 1-el integrals 5879 5880 General Information 5881 ------------------- 5882 SCF calculation type: DFT 5883 Wavefunction type: closed shell. 5884 No. of atoms : 1 5885 No. of electrons : 18 5886 Alpha electrons : 9 5887 Beta electrons : 9 5888 Charge : 0 5889 Spin multiplicity: 1 5890 Use of symmetry is: off; symmetry adaption is: off 5891 Maximum number of iterations: 30 5892 AO basis - number of functions: 19 5893 number of shells: 8 5894 Convergence on energy requested: 1.00D-06 5895 Convergence on density requested: 1.00D-05 5896 Convergence on gradient requested: 5.00D-04 5897 5898 XC Information 5899 -------------- 5900 Slater Exchange Functional 1.000 local 5901 VWN V Correlation Functional 1.000 local 5902 5903 Grid Information 5904 ---------------- 5905 Grid used for XC integration: medium 5906 Radial quadrature: Mura-Knowles 5907 Angular quadrature: Lebedev. 5908 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 5909 --- ---------- --------- --------- --------- 5910 Ar 1.00 88 4.0 590 5911 Grid pruning is: on 5912 Number of quadrature shells: 88 5913 Spatial weights used: Erf1 5914 5915 Convergence Information 5916 ----------------------- 5917 Convergence aids based upon iterative change in 5918 total energy or number of iterations. 5919 Levelshifting, if invoked, occurs when the 5920 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 5921 DIIS, if invoked, will attempt to extrapolate 5922 using up to (NFOCK): 10 stored Fock matrices. 5923 5924 Damping( 0%) Levelshifting(0.5) DIIS 5925 --------------- ------------------- --------------- 5926 dE on: start ASAP start 5927 dE off: 2 iters 30 iters 30 iters 5928 5929 5930 Screening Tolerance Information 5931 ------------------------------- 5932 Density screening/tol_rho: 1.00D-10 5933 AO Gaussian exp screening on grid/accAOfunc: 14 5934 CD Gaussian exp screening on grid/accCDfunc: 20 5935 XC Gaussian exp screening on grid/accXCfunc: 20 5936 Schwarz screening/accCoul: 1.00D-08 5937 5938 ================================== 5939 === Current Density Functional === 5940 ================================== 5941 5942 1.00000000 PBE Exchange (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) 5943 5944 Superposition of Atomic Density Guess 5945 ------------------------------------- 5946 5947 Sum of atomic energies: -526.71772032 5948 5949 Non-variational initial energy 5950 ------------------------------ 5951 5952 Total energy = -526.717720 5953 1-e energy = -727.986939 5954 2-e energy = 201.269218 5955 HOMO = -0.592639 5956 LUMO = 0.610043 5957 5958 Time after variat. SCF: 2.3 5959 Time prior to 1st pass: 2.3 5960 5961 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 5962 Record size in doubles = 12289 No. of grid_pts per rec = 3070 5963 Max. records in memory = 6 Max. recs in file = 253312716 5964 5965 5966 Memory utilization after 1st SCF pass: 5967 Heap Space remaining (MW): 13.03 13031073 5968 Stack Space remaining (MW): 13.11 13107002 5969 5970 convergence iter energy DeltaE RMS-Dens Diis-err time 5971 ---------------- ----- ----------------- --------- --------- --------- ------ 5972 d= 0,ls=0.0,diis 1 -526.5576858671 -5.27D+02 7.48D-03 2.04D-01 2.3 5973 d= 0,ls=0.0,diis 2 -526.5611887048 -3.50D-03 2.99D-03 1.89D-03 2.3 5974 d= 0,ls=0.0,diis 3 -526.5612287029 -4.00D-05 1.44D-03 6.83D-04 2.3 5975 d= 0,ls=0.0,diis 4 -526.5613147075 -8.60D-05 1.15D-04 4.84D-06 2.4 5976 d= 0,ls=0.0,diis 5 -526.5613153732 -6.66D-07 6.02D-08 1.12D-12 2.4 5977 5978 5979 Total DFT energy = -526.561315373186 5980 One electron energy = -727.787743016127 5981 Coulomb energy = 231.132497564732 5982 Exchange-Corr. energy = -29.906069921791 5983 Nuclear repulsion energy = 0.000000000000 5984 5985 Numeric. integr. density = 18.000000120818 5986 5987 Total iterative time = 0.1s 5988 5989 5990 5991 DFT Final Molecular Orbital Analysis 5992 ------------------------------------ 5993 5994 Vector 1 Occ=2.000000D+00 E=-1.141954D+02 5995 MO Center= -2.3D-18, 1.5D-18, -2.4D-18, r^2= 2.8D-03 5996 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5997 ----- ------------ --------------- ----- ------------ --------------- 5998 1 0.996257 1 Ar s 5999 6000 Vector 2 Occ=2.000000D+00 E=-1.079185D+01 6001 MO Center= -8.5D-18, 2.8D-17, 2.1D-17, r^2= 5.8D-02 6002 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6003 ----- ------------ --------------- ----- ------------ --------------- 6004 2 1.044580 1 Ar s 1 -0.310834 1 Ar s 6005 6006 Vector 3 Occ=2.000000D+00 E=-8.414858D+00 6007 MO Center= 2.1D-17, 7.0D-18, -5.7D-17, r^2= 5.0D-02 6008 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6009 ----- ------------ --------------- ----- ------------ --------------- 6010 7 0.826205 1 Ar pz 5 -0.480225 1 Ar px 6011 6 -0.277472 1 Ar py 6012 6013 Vector 4 Occ=2.000000D+00 E=-8.414858D+00 6014 MO Center= -1.4D-17, -4.8D-17, -2.2D-17, r^2= 5.0D-02 6015 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6016 ----- ------------ --------------- ----- ------------ --------------- 6017 6 0.924223 1 Ar py 7 0.359156 1 Ar pz 6018 6019 Vector 5 Occ=2.000000D+00 E=-8.414858D+00 6020 MO Center= 8.3D-19, 1.7D-17, -9.4D-18, r^2= 5.0D-02 6021 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6022 ----- ------------ --------------- ----- ------------ --------------- 6023 5 0.867506 1 Ar px 7 0.422627 1 Ar pz 6024 6 -0.242986 1 Ar py 6025 6026 Vector 6 Occ=2.000000D+00 E=-8.417387D-01 6027 MO Center= 1.7D-16, -3.3D-17, 3.6D-17, r^2= 6.5D-01 6028 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6029 ----- ------------ --------------- ----- ------------ --------------- 6030 3 0.652356 1 Ar s 4 0.452785 1 Ar s 6031 2 0.400932 1 Ar s 6032 6033 Vector 7 Occ=2.000000D+00 E=-3.381750D-01 6034 MO Center= -7.8D-17, -3.9D-17, -1.7D-17, r^2= 9.4D-01 6035 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6036 ----- ------------ --------------- ----- ------------ --------------- 6037 9 0.782749 1 Ar py 12 0.332853 1 Ar py 6038 6 -0.308117 1 Ar py 10 0.193150 1 Ar pz 6039 6040 Vector 8 Occ=2.000000D+00 E=-3.381750D-01 6041 MO Center= 3.5D-17, 6.5D-17, 1.5D-16, r^2= 9.4D-01 6042 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6043 ----- ------------ --------------- ----- ------------ --------------- 6044 10 0.781895 1 Ar pz 13 0.332490 1 Ar pz 6045 7 -0.307781 1 Ar pz 9 -0.194750 1 Ar py 6046 6047 Vector 9 Occ=2.000000D+00 E=-3.381750D-01 6048 MO Center= -2.3D-17, 3.8D-18, -3.2D-17, r^2= 9.4D-01 6049 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6050 ----- ------------ --------------- ----- ------------ --------------- 6051 8 0.805099 1 Ar px 11 0.342357 1 Ar px 6052 5 -0.316914 1 Ar px 6053 6054 Vector 10 Occ=0.000000D+00 E= 4.161583D-01 6055 MO Center= 1.4D-16, -4.9D-16, -3.9D-18, r^2= 2.5D+00 6056 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6057 ----- ------------ --------------- ----- ------------ --------------- 6058 12 1.181302 1 Ar py 9 -1.044728 1 Ar py 6059 6 0.294457 1 Ar py 11 -0.256722 1 Ar px 6060 8 0.227041 1 Ar px 6061 6062 Vector 11 Occ=0.000000D+00 E= 4.161583D-01 6063 MO Center= -5.5D-16, -2.5D-16, -3.1D-16, r^2= 2.5D+00 6064 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6065 ----- ------------ --------------- ----- ------------ --------------- 6066 11 1.029230 1 Ar px 8 -0.910237 1 Ar px 6067 13 0.592094 1 Ar pz 10 -0.523640 1 Ar pz 6068 5 0.256551 1 Ar px 12 0.227013 1 Ar py 6069 9 -0.200767 1 Ar py 6070 6071 Vector 12 Occ=0.000000D+00 E= 4.161583D-01 6072 MO Center= 5.4D-16, 1.1D-16, -8.9D-16, r^2= 2.5D+00 6073 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6074 ----- ------------ --------------- ----- ------------ --------------- 6075 13 1.053948 1 Ar pz 10 -0.932097 1 Ar pz 6076 11 -0.579832 1 Ar px 8 0.512795 1 Ar px 6077 7 0.262712 1 Ar pz 6078 6079 Vector 13 Occ=0.000000D+00 E= 5.251926D-01 6080 MO Center= -1.6D-16, 7.9D-16, 1.3D-15, r^2= 1.7D+00 6081 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6082 ----- ------------ --------------- ----- ------------ --------------- 6083 4 1.957683 1 Ar s 3 -1.330284 1 Ar s 6084 14 -0.256984 1 Ar dxx 17 -0.256984 1 Ar dyy 6085 19 -0.256984 1 Ar dzz 6086 6087 Vector 14 Occ=0.000000D+00 E= 8.947318D-01 6088 MO Center= -1.0D-16, -1.1D-16, -2.4D-17, r^2= 5.8D-01 6089 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6090 ----- ------------ --------------- ----- ------------ --------------- 6091 14 0.996792 1 Ar dxx 17 -0.556540 1 Ar dyy 6092 19 -0.440252 1 Ar dzz 6093 6094 Vector 15 Occ=0.000000D+00 E= 8.947318D-01 6095 MO Center= 3.8D-18, -1.6D-16, 6.9D-17, r^2= 5.8D-01 6096 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6097 ----- ------------ --------------- ----- ------------ --------------- 6098 19 -0.894980 1 Ar dzz 17 0.829585 1 Ar dyy 6099 6100 Vector 16 Occ=0.000000D+00 E= 8.947318D-01 6101 MO Center= 1.6D-16, -3.5D-17, 1.1D-16, r^2= 5.8D-01 6102 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6103 ----- ------------ --------------- ----- ------------ --------------- 6104 16 1.387444 1 Ar dxz 15 0.875388 1 Ar dxy 6105 18 -0.549055 1 Ar dyz 6106 6107 Vector 17 Occ=0.000000D+00 E= 8.947318D-01 6108 MO Center= 8.7D-17, 6.7D-17, -6.0D-17, r^2= 5.8D-01 6109 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6110 ----- ------------ --------------- ----- ------------ --------------- 6111 18 1.212336 1 Ar dyz 16 0.966527 1 Ar dxz 6112 15 -0.771420 1 Ar dxy 6113 6114 Vector 18 Occ=0.000000D+00 E= 8.947318D-01 6115 MO Center= -7.2D-17, 2.1D-16, -5.1D-17, r^2= 5.8D-01 6116 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6117 ----- ------------ --------------- ----- ------------ --------------- 6118 15 1.279435 1 Ar dxy 18 1.103919 1 Ar dyz 6119 16 -0.365894 1 Ar dxz 6120 6121 Vector 19 Occ=0.000000D+00 E= 4.175587D+00 6122 MO Center= 1.8D-17, -7.7D-17, -7.1D-17, r^2= 6.5D-01 6123 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6124 ----- ------------ --------------- ----- ------------ --------------- 6125 3 3.827217 1 Ar s 14 -2.024873 1 Ar dxx 6126 17 -2.024873 1 Ar dyy 19 -2.024873 1 Ar dzz 6127 4 0.914171 1 Ar s 2 0.679863 1 Ar s 6128 1 -0.197541 1 Ar s 6129 6130 ----------------------- 6131 Performance information 6132 ----------------------- 6133 6134 Timer overhead = 3.00D-07 seconds/call 6135 6136 Nr. of calls CPU time (s) Wall time (s) GFlops 6137 --------------- ------------------- ------------------------------ ------------------- 6138Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 6139dft: 1-e 5 5 5 0.0 0.0 0.0 2.30E-4 2.31E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 6140dft: gues 1 1 1 3.20E-2 3.27E-2 3.40E-2 3.38E-2 3.38E-2 3.38E-2 3.38E-2 0.0 0.0 0.0 6141dft: xc 5 5 5 0.12 0.12 0.12 0.12 0.12 0.12 2.44E-2 0.0 0.0 0.0 6142dft:xcrho 30 47 55 1.20E-2 1.40E-2 1.70E-2 1.47E-2 1.50E-2 1.53E-2 2.77E-4 0.0 0.0 0.0 6143dft:tabcd 30 47 55 1.80E-2 1.97E-2 2.40E-2 1.93E-2 2.07E-2 2.24E-2 4.07E-4 0.0 0.0 0.0 6144dft:ebf 30 47 55 1.80E-2 1.95E-2 2.20E-2 1.70E-2 1.88E-2 2.19E-2 3.98E-4 0.0 0.0 0.0 6145dft:excf 30 47 55 4.00E-3 7.25E-3 1.10E-2 5.61E-3 5.77E-3 6.08E-3 1.11E-4 0.0 0.0 0.0 6146dft:diag 6 6 6 0.0 1.25E-3 2.00E-3 4.13E-4 4.15E-4 4.17E-4 6.95E-5 0.0 0.0 0.0 6147dft:vcoul 5 5 5 0.0 0.0 0.0 3.74E-5 3.81E-5 3.86E-5 7.72E-6 0.0 0.0 0.0 6148dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 5.07E-4 5.08E-4 5.09E-4 1.02E-4 0.0 0.0 0.0 6149dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 1.77E-3 1.77E-3 1.77E-3 3.55E-4 0.0 0.0 0.0 6150dft:fockb 5 5 5 0.12 0.12 0.12 0.12 0.12 0.12 2.45E-2 0.0 0.0 0.0 6151dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 1.10E-3 1.14E-3 1.16E-3 2.83E-5 0.0 0.0 0.0 6152dft:scfen 1 1 1 1.00E-3 2.50E-3 3.00E-3 3.59E-3 3.59E-3 3.59E-3 3.59E-3 0.0 0.0 0.0 6153dft:scf 1 1 1 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 6154dft:total 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 6155 6156 The average no. of pstat calls per process was 2.69D+02 6157 with a timing overhead of 8.07D-05s 6158 6159 6160 Task times cpu: 0.2s wall: 0.2s 6161 6162 6163 NWChem Input Module 6164 ------------------- 6165 6166 6167 6168 NWChem DFT Module 6169 ----------------- 6170 6171 6172 6173 6174 Summary of "ao basis" -> "ao basis" (cartesian) 6175 ------------------------------------------------------------------------------ 6176 Tag Description Shells Functions and Types 6177 ---------------- ------------------------------ ------ --------------------- 6178 Ar user specified 8 19 4s3p1d 6179 6180 6181 Caching 1-el integrals 6182 6183 General Information 6184 ------------------- 6185 SCF calculation type: DFT 6186 Wavefunction type: closed shell. 6187 No. of atoms : 1 6188 No. of electrons : 18 6189 Alpha electrons : 9 6190 Beta electrons : 9 6191 Charge : 0 6192 Spin multiplicity: 1 6193 Use of symmetry is: off; symmetry adaption is: off 6194 Maximum number of iterations: 30 6195 AO basis - number of functions: 19 6196 number of shells: 8 6197 Convergence on energy requested: 1.00D-06 6198 Convergence on density requested: 1.00D-05 6199 Convergence on gradient requested: 5.00D-04 6200 6201 XC Information 6202 -------------- 6203 Slater Exchange Functional 1.000 local 6204 VWN V Correlation Functional 1.000 local 6205 6206 Grid Information 6207 ---------------- 6208 Grid used for XC integration: medium 6209 Radial quadrature: Mura-Knowles 6210 Angular quadrature: Lebedev. 6211 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 6212 --- ---------- --------- --------- --------- 6213 Ar 1.00 88 4.0 590 6214 Grid pruning is: on 6215 Number of quadrature shells: 88 6216 Spatial weights used: Erf1 6217 6218 Convergence Information 6219 ----------------------- 6220 Convergence aids based upon iterative change in 6221 total energy or number of iterations. 6222 Levelshifting, if invoked, occurs when the 6223 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 6224 DIIS, if invoked, will attempt to extrapolate 6225 using up to (NFOCK): 10 stored Fock matrices. 6226 6227 Damping( 0%) Levelshifting(0.5) DIIS 6228 --------------- ------------------- --------------- 6229 dE on: start ASAP start 6230 dE off: 2 iters 30 iters 30 iters 6231 6232 6233 Screening Tolerance Information 6234 ------------------------------- 6235 Density screening/tol_rho: 1.00D-10 6236 AO Gaussian exp screening on grid/accAOfunc: 14 6237 CD Gaussian exp screening on grid/accCDfunc: 20 6238 XC Gaussian exp screening on grid/accXCfunc: 20 6239 Schwarz screening/accCoul: 1.00D-08 6240 6241 ================================== 6242 === Current Density Functional === 6243 ================================== 6244 6245 1.00000000 SOGGA Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) 6246 6247 Superposition of Atomic Density Guess 6248 ------------------------------------- 6249 6250 Sum of atomic energies: -526.71772032 6251 6252 Non-variational initial energy 6253 ------------------------------ 6254 6255 Total energy = -526.717720 6256 1-e energy = -727.986939 6257 2-e energy = 201.269218 6258 HOMO = -0.592639 6259 LUMO = 0.610043 6260 6261 Time after variat. SCF: 2.4 6262 Time prior to 1st pass: 2.4 6263 6264 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 6265 Record size in doubles = 12289 No. of grid_pts per rec = 3070 6266 Max. records in memory = 6 Max. recs in file = 253312716 6267 6268 6269 Memory utilization after 1st SCF pass: 6270 Heap Space remaining (MW): 13.03 13031073 6271 Stack Space remaining (MW): 13.11 13107002 6272 6273 convergence iter energy DeltaE RMS-Dens Diis-err time 6274 ---------------- ----- ----------------- --------- --------- --------- ------ 6275 d= 0,ls=0.0,diis 1 -525.6961106969 -5.26D+02 8.92D-03 2.88D-01 2.5 6276 d= 0,ls=0.0,diis 2 -525.7004196534 -4.31D-03 4.15D-03 3.25D-03 2.5 6277 d= 0,ls=0.0,diis 3 -525.7004976944 -7.80D-05 1.98D-03 1.32D-03 2.5 6278 d= 0,ls=0.0,diis 4 -525.7006633622 -1.66D-04 1.30D-04 6.14D-06 2.5 6279 d= 0,ls=0.0,diis 5 -525.7006642072 -8.45D-07 5.42D-08 8.33D-13 2.6 6280 6281 6282 Total DFT energy = -525.700664207164 6283 One electron energy = -727.697638913344 6284 Coulomb energy = 231.032930368310 6285 Exchange-Corr. energy = -29.035955662130 6286 Nuclear repulsion energy = 0.000000000000 6287 6288 Numeric. integr. density = 18.000000121426 6289 6290 Total iterative time = 0.1s 6291 6292 6293 6294 DFT Final Molecular Orbital Analysis 6295 ------------------------------------ 6296 6297 Vector 1 Occ=2.000000D+00 E=-1.139969D+02 6298 MO Center= 3.9D-19, 6.1D-19, -5.2D-18, r^2= 2.8D-03 6299 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6300 ----- ------------ --------------- ----- ------------ --------------- 6301 1 0.996049 1 Ar s 6302 6303 Vector 2 Occ=2.000000D+00 E=-1.076491D+01 6304 MO Center= -1.5D-17, -7.8D-18, 2.4D-16, r^2= 5.8D-02 6305 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6306 ----- ------------ --------------- ----- ------------ --------------- 6307 2 1.043529 1 Ar s 1 -0.310942 1 Ar s 6308 6309 Vector 3 Occ=2.000000D+00 E=-8.397693D+00 6310 MO Center= 9.4D-17, -5.7D-19, -1.4D-16, r^2= 5.0D-02 6311 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6312 ----- ------------ --------------- ----- ------------ --------------- 6313 7 0.834902 1 Ar pz 5 -0.535752 1 Ar px 6314 6315 Vector 4 Occ=2.000000D+00 E=-8.397693D+00 6316 MO Center= -7.6D-17, 4.3D-17, -3.1D-17, r^2= 5.0D-02 6317 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6318 ----- ------------ --------------- ----- ------------ --------------- 6319 5 0.747767 1 Ar px 7 0.515995 1 Ar pz 6320 6 -0.405259 1 Ar py 6321 6322 Vector 5 Occ=2.000000D+00 E=-8.397693D+00 6323 MO Center= -3.1D-17, 1.7D-17, -8.0D-18, r^2= 5.0D-02 6324 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6325 ----- ------------ --------------- ----- ------------ --------------- 6326 6 0.905460 1 Ar py 5 0.378755 1 Ar px 6327 7 0.162260 1 Ar pz 6328 6329 Vector 6 Occ=2.000000D+00 E=-8.358046D-01 6330 MO Center= 1.3D-17, 3.4D-17, -2.1D-16, r^2= 6.5D-01 6331 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6332 ----- ------------ --------------- ----- ------------ --------------- 6333 3 0.648929 1 Ar s 4 0.456458 1 Ar s 6334 2 0.401678 1 Ar s 6335 6336 Vector 7 Occ=2.000000D+00 E=-3.339714D-01 6337 MO Center= 3.9D-17, -7.5D-17, 6.2D-17, r^2= 9.5D-01 6338 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6339 ----- ------------ --------------- ----- ------------ --------------- 6340 9 0.798935 1 Ar py 12 0.340906 1 Ar py 6341 6 -0.315078 1 Ar py 6342 6343 Vector 8 Occ=2.000000D+00 E=-3.339714D-01 6344 MO Center= 4.6D-18, -3.2D-17, 4.9D-17, r^2= 9.5D-01 6345 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6346 ----- ------------ --------------- ----- ------------ --------------- 6347 10 0.797941 1 Ar pz 13 0.340482 1 Ar pz 6348 7 -0.314686 1 Ar pz 6349 6350 Vector 9 Occ=2.000000D+00 E=-3.339714D-01 6351 MO Center= -4.5D-17, 7.4D-17, 3.9D-17, r^2= 9.5D-01 6352 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6353 ----- ------------ --------------- ----- ------------ --------------- 6354 8 0.802634 1 Ar px 11 0.342484 1 Ar px 6355 5 -0.316537 1 Ar px 6356 6357 Vector 10 Occ=0.000000D+00 E= 4.229872D-01 6358 MO Center= 5.4D-17, -3.9D-16, -1.4D-15, r^2= 2.5D+00 6359 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6360 ----- ------------ --------------- ----- ------------ --------------- 6361 13 1.180998 1 Ar pz 10 -1.045221 1 Ar pz 6362 7 0.295078 1 Ar pz 12 0.251467 1 Ar py 6363 9 -0.222556 1 Ar py 6364 6365 Vector 11 Occ=0.000000D+00 E= 4.229872D-01 6366 MO Center= -5.3D-17, 6.6D-17, 9.9D-17, r^2= 2.5D+00 6367 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6368 ----- ------------ --------------- ----- ------------ --------------- 6369 12 1.105451 1 Ar py 9 -0.978359 1 Ar py 6370 11 0.438565 1 Ar px 8 -0.388144 1 Ar px 6371 6 0.276202 1 Ar py 13 -0.215579 1 Ar pz 6372 10 0.190794 1 Ar pz 6373 6374 Vector 12 Occ=0.000000D+00 E= 4.229872D-01 6375 MO Center= 1.6D-15, -5.9D-16, 1.5D-16, r^2= 2.5D+00 6376 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6377 ----- ------------ --------------- ----- ------------ --------------- 6378 11 1.125013 1 Ar px 8 -0.995672 1 Ar px 6379 12 -0.419020 1 Ar py 9 0.370846 1 Ar py 6380 5 0.281090 1 Ar px 6381 6382 Vector 13 Occ=0.000000D+00 E= 5.294846D-01 6383 MO Center= -1.6D-15, 8.5D-16, 1.3D-15, r^2= 1.7D+00 6384 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6385 ----- ------------ --------------- ----- ------------ --------------- 6386 4 1.956600 1 Ar s 3 -1.332338 1 Ar s 6387 14 -0.256578 1 Ar dxx 17 -0.256578 1 Ar dyy 6388 19 -0.256578 1 Ar dzz 6389 6390 Vector 14 Occ=0.000000D+00 E= 8.994218D-01 6391 MO Center= -3.3D-17, -1.8D-16, -1.7D-16, r^2= 5.8D-01 6392 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6393 ----- ------------ --------------- ----- ------------ --------------- 6394 17 0.981477 1 Ar dyy 19 -0.645400 1 Ar dzz 6395 14 -0.336077 1 Ar dxx 6396 6397 Vector 15 Occ=0.000000D+00 E= 8.994218D-01 6398 MO Center= 8.8D-18, -6.1D-17, -6.9D-17, r^2= 5.8D-01 6399 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6400 ----- ------------ --------------- ----- ------------ --------------- 6401 14 0.940591 1 Ar dxx 19 -0.761858 1 Ar dzz 6402 17 -0.178733 1 Ar dyy 6403 6404 Vector 16 Occ=0.000000D+00 E= 8.994218D-01 6405 MO Center= 1.3D-16, 8.5D-17, -1.3D-16, r^2= 5.8D-01 6406 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6407 ----- ------------ --------------- ----- ------------ --------------- 6408 16 1.463393 1 Ar dxz 18 0.916853 1 Ar dyz 6409 6410 Vector 17 Occ=0.000000D+00 E= 8.994218D-01 6411 MO Center= 4.1D-17, 5.3D-17, 5.3D-17, r^2= 5.8D-01 6412 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6413 ----- ------------ --------------- ----- ------------ --------------- 6414 15 1.320072 1 Ar dxy 18 0.985766 1 Ar dyz 6415 16 -0.521327 1 Ar dxz 6416 6417 Vector 18 Occ=0.000000D+00 E= 8.994218D-01 6418 MO Center= 3.7D-17, 2.2D-16, 7.5D-17, r^2= 5.8D-01 6419 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6420 ----- ------------ --------------- ----- ------------ --------------- 6421 15 1.112250 1 Ar dxy 18 -1.086892 1 Ar dyz 6422 16 0.762461 1 Ar dxz 6423 6424 Vector 19 Occ=0.000000D+00 E= 4.182465D+00 6425 MO Center= -3.3D-17, 3.2D-17, -5.0D-17, r^2= 6.5D-01 6426 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6427 ----- ------------ --------------- ----- ------------ --------------- 6428 3 3.827094 1 Ar s 14 -2.024933 1 Ar dxx 6429 17 -2.024933 1 Ar dyy 19 -2.024933 1 Ar dzz 6430 4 0.914663 1 Ar s 2 0.681015 1 Ar s 6431 1 -0.198099 1 Ar s 6432 6433 ----------------------- 6434 Performance information 6435 ----------------------- 6436 6437 Timer overhead = 5.00D-07 seconds/call 6438 6439 Nr. of calls CPU time (s) Wall time (s) GFlops 6440 --------------- ------------------- ------------------------------ ------------------- 6441Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 6442dft: 1-e 5 5 5 0.0 0.0 0.0 2.26E-4 2.28E-4 2.31E-4 4.63E-5 0.0 0.0 0.0 6443dft: gues 1 1 1 3.20E-2 3.27E-2 3.40E-2 3.36E-2 3.36E-2 3.36E-2 3.36E-2 0.0 0.0 0.0 6444dft: xc 5 5 5 0.11 0.12 0.12 0.12 0.12 0.12 2.40E-2 0.0 0.0 0.0 6445dft:xcrho 40 47 55 1.40E-2 1.67E-2 1.90E-2 1.44E-2 1.50E-2 1.57E-2 2.85E-4 0.0 0.0 0.0 6446dft:tabcd 40 47 55 1.60E-2 1.82E-2 2.00E-2 1.93E-2 2.03E-2 2.16E-2 3.93E-4 0.0 0.0 0.0 6447dft:ebf 40 47 55 1.80E-2 2.00E-2 2.20E-2 1.70E-2 1.87E-2 2.15E-2 3.90E-4 0.0 0.0 0.0 6448dft:excf 40 47 55 5.00E-3 6.75E-3 9.00E-3 5.86E-3 6.08E-3 6.27E-3 1.14E-4 0.0 0.0 0.0 6449dft:diag 6 6 6 0.0 0.0 0.0 4.02E-4 4.04E-4 4.06E-4 6.77E-5 0.0 0.0 0.0 6450dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.79E-5 3.84E-5 7.68E-6 0.0 0.0 0.0 6451dft:bld12 5 5 5 0.0 0.0 0.0 4.98E-4 4.99E-4 5.00E-4 1.00E-4 0.0 0.0 0.0 6452dft:diis 5 5 5 1.00E-3 1.50E-3 2.00E-3 1.77E-3 1.77E-3 1.77E-3 3.54E-4 0.0 0.0 0.0 6453dft:fockb 5 5 5 0.11 0.12 0.12 0.12 0.12 0.12 2.41E-2 0.0 0.0 0.0 6454dft:dgemm 41 41 41 0.0 0.0 0.0 1.09E-3 1.13E-3 1.14E-3 2.79E-5 0.0 0.0 0.0 6455dft:scfen 1 1 1 1.00E-3 2.00E-3 3.00E-3 3.58E-3 3.58E-3 3.58E-3 3.58E-3 0.0 0.0 0.0 6456dft:scf 1 1 1 0.15 0.16 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 6457dft:total 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 6458 6459 The average no. of pstat calls per process was 2.69D+02 6460 with a timing overhead of 1.34D-04s 6461 6462 6463 Task times cpu: 0.2s wall: 0.2s 6464 6465 6466 NWChem Input Module 6467 ------------------- 6468 6469 6470 6471 NWChem DFT Module 6472 ----------------- 6473 6474 6475 6476 6477 Summary of "ao basis" -> "ao basis" (cartesian) 6478 ------------------------------------------------------------------------------ 6479 Tag Description Shells Functions and Types 6480 ---------------- ------------------------------ ------ --------------------- 6481 Ar user specified 8 19 4s3p1d 6482 6483 6484 Caching 1-el integrals 6485 6486 General Information 6487 ------------------- 6488 SCF calculation type: DFT 6489 Wavefunction type: closed shell. 6490 No. of atoms : 1 6491 No. of electrons : 18 6492 Alpha electrons : 9 6493 Beta electrons : 9 6494 Charge : 0 6495 Spin multiplicity: 1 6496 Use of symmetry is: off; symmetry adaption is: off 6497 Maximum number of iterations: 30 6498 AO basis - number of functions: 19 6499 number of shells: 8 6500 Convergence on energy requested: 1.00D-06 6501 Convergence on density requested: 1.00D-05 6502 Convergence on gradient requested: 5.00D-04 6503 6504 XC Information 6505 -------------- 6506 Slater Exchange Functional 1.000 local 6507 VWN V Correlation Functional 1.000 local 6508 6509 Grid Information 6510 ---------------- 6511 Grid used for XC integration: medium 6512 Radial quadrature: Mura-Knowles 6513 Angular quadrature: Lebedev. 6514 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 6515 --- ---------- --------- --------- --------- 6516 Ar 1.00 88 4.0 590 6517 Grid pruning is: on 6518 Number of quadrature shells: 88 6519 Spatial weights used: Erf1 6520 6521 Convergence Information 6522 ----------------------- 6523 Convergence aids based upon iterative change in 6524 total energy or number of iterations. 6525 Levelshifting, if invoked, occurs when the 6526 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 6527 DIIS, if invoked, will attempt to extrapolate 6528 using up to (NFOCK): 10 stored Fock matrices. 6529 6530 Damping( 0%) Levelshifting(0.5) DIIS 6531 --------------- ------------------- --------------- 6532 dE on: start ASAP start 6533 dE off: 2 iters 30 iters 30 iters 6534 6535 6536 Screening Tolerance Information 6537 ------------------------------- 6538 Density screening/tol_rho: 1.00D-10 6539 AO Gaussian exp screening on grid/accAOfunc: 14 6540 CD Gaussian exp screening on grid/accCDfunc: 20 6541 XC Gaussian exp screening on grid/accXCfunc: 20 6542 Schwarz screening/accCoul: 1.00D-08 6543 6544 ================================== 6545 === Current Density Functional === 6546 ================================== 6547 6548 1.00000000 SOGGA11 Exchange (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) 6549 6550 Superposition of Atomic Density Guess 6551 ------------------------------------- 6552 6553 Sum of atomic energies: -526.71772032 6554 6555 Non-variational initial energy 6556 ------------------------------ 6557 6558 Total energy = -526.717720 6559 1-e energy = -727.986939 6560 2-e energy = 201.269218 6561 HOMO = -0.592639 6562 LUMO = 0.610043 6563 6564 Time after variat. SCF: 2.6 6565 Time prior to 1st pass: 2.6 6566 6567 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 6568 Record size in doubles = 12289 No. of grid_pts per rec = 3070 6569 Max. records in memory = 6 Max. recs in file = 253312716 6570 6571 6572 Memory utilization after 1st SCF pass: 6573 Heap Space remaining (MW): 13.03 13031073 6574 Stack Space remaining (MW): 13.11 13107002 6575 6576 convergence iter energy DeltaE RMS-Dens Diis-err time 6577 ---------------- ----- ----------------- --------- --------- --------- ------ 6578 d= 0,ls=0.0,diis 1 -525.6279995291 -5.26D+02 1.28D-02 4.74D-01 2.6 6579 d= 0,ls=0.0,diis 2 -525.6356156493 -7.62D-03 8.01D-03 8.43D-03 2.7 6580 d= 0,ls=0.0,diis 3 -525.6354593500 1.56D-04 4.40D-03 7.53D-03 2.7 6581 d= 0,ls=0.0,diis 4 -525.6363888524 -9.30D-04 2.31D-04 2.23D-05 2.7 6582 d= 0,ls=0.0,diis 5 -525.6363918795 -3.03D-06 2.23D-06 1.64D-09 2.8 6583 d= 0,ls=0.0,diis 6 -525.6363918798 -2.35D-10 9.57D-08 3.79D-12 2.8 6584 6585 6586 Total DFT energy = -525.636391879771 6587 One electron energy = -727.596571455848 6588 Coulomb energy = 230.919636970341 6589 Exchange-Corr. energy = -28.959457394264 6590 Nuclear repulsion energy = 0.000000000000 6591 6592 Numeric. integr. density = 18.000000124311 6593 6594 Total iterative time = 0.2s 6595 6596 6597 6598 DFT Final Molecular Orbital Analysis 6599 ------------------------------------ 6600 6601 Vector 1 Occ=2.000000D+00 E=-1.140471D+02 6602 MO Center= -2.5D-18, 2.4D-18, -4.2D-18, r^2= 2.8D-03 6603 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6604 ----- ------------ --------------- ----- ------------ --------------- 6605 1 0.995955 1 Ar s 6606 6607 Vector 2 Occ=2.000000D+00 E=-1.076922D+01 6608 MO Center= -4.0D-17, -3.6D-19, 1.6D-16, r^2= 5.8D-02 6609 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6610 ----- ------------ --------------- ----- ------------ --------------- 6611 2 1.040629 1 Ar s 1 -0.310191 1 Ar s 6612 6613 Vector 3 Occ=2.000000D+00 E=-8.429692D+00 6614 MO Center= 8.0D-17, 5.3D-17, -9.8D-17, r^2= 5.0D-02 6615 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6616 ----- ------------ --------------- ----- ------------ --------------- 6617 7 0.806633 1 Ar pz 5 -0.437920 1 Ar px 6618 6 -0.382200 1 Ar py 6619 6620 Vector 4 Occ=2.000000D+00 E=-8.429692D+00 6621 MO Center= -6.7D-18, 3.5D-18, -1.9D-17, r^2= 5.0D-02 6622 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6623 ----- ------------ --------------- ----- ------------ --------------- 6624 5 0.863072 1 Ar px 6 -0.410495 1 Ar py 6625 7 0.274059 1 Ar pz 6626 6627 Vector 5 Occ=2.000000D+00 E=-8.429692D+00 6628 MO Center= -2.2D-17, -3.3D-18, -4.6D-17, r^2= 5.0D-02 6629 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6630 ----- ------------ --------------- ----- ------------ --------------- 6631 6 0.820929 1 Ar py 7 0.512584 1 Ar pz 6632 5 0.227685 1 Ar px 6633 6634 Vector 6 Occ=2.000000D+00 E=-8.434213D-01 6635 MO Center= 9.5D-17, -1.4D-16, 1.3D-16, r^2= 6.5D-01 6636 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6637 ----- ------------ --------------- ----- ------------ --------------- 6638 3 0.676089 1 Ar s 4 0.453616 1 Ar s 6639 2 0.407884 1 Ar s 6640 6641 Vector 7 Occ=2.000000D+00 E=-3.452326D-01 6642 MO Center= 4.5D-17, -6.2D-17, 1.6D-16, r^2= 9.5D-01 6643 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6644 ----- ------------ --------------- ----- ------------ --------------- 6645 8 0.656417 1 Ar px 10 -0.415424 1 Ar pz 6646 11 0.284691 1 Ar px 5 -0.259972 1 Ar px 6647 9 0.201451 1 Ar py 13 -0.180171 1 Ar pz 6648 7 0.164527 1 Ar pz 6649 6650 Vector 8 Occ=2.000000D+00 E=-3.452326D-01 6651 MO Center= -7.6D-17, 2.6D-16, -1.2D-16, r^2= 9.5D-01 6652 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6653 ----- ------------ --------------- ----- ------------ --------------- 6654 10 0.541130 1 Ar pz 8 0.457919 1 Ar px 6655 9 -0.376208 1 Ar py 13 0.234690 1 Ar pz 6656 7 -0.214312 1 Ar pz 11 0.198602 1 Ar px 6657 5 -0.181357 1 Ar px 12 -0.163163 1 Ar py 6658 6659 Vector 9 Occ=2.000000D+00 E=-3.452326D-01 6660 MO Center= -6.1D-17, -2.8D-17, 4.8D-17, r^2= 9.5D-01 6661 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6662 ----- ------------ --------------- ----- ------------ --------------- 6663 9 0.679653 1 Ar py 10 0.422664 1 Ar pz 6664 12 0.294769 1 Ar py 6 -0.269174 1 Ar py 6665 13 0.183311 1 Ar pz 7 -0.167395 1 Ar pz 6666 6667 Vector 10 Occ=0.000000D+00 E= 3.686649D-01 6668 MO Center= 4.1D-16, -1.5D-15, -6.5D-19, r^2= 2.5D+00 6669 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6670 ----- ------------ --------------- ----- ------------ --------------- 6671 12 1.166143 1 Ar py 9 -1.035677 1 Ar py 6672 11 -0.313147 1 Ar px 6 0.293541 1 Ar py 6673 8 0.278112 1 Ar px 6674 6675 Vector 11 Occ=0.000000D+00 E= 3.686649D-01 6676 MO Center= -4.5D-16, -1.7D-16, -9.1D-17, r^2= 2.5D+00 6677 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6678 ----- ------------ --------------- ----- ------------ --------------- 6679 11 1.158614 1 Ar px 8 -1.028990 1 Ar px 6680 12 0.312037 1 Ar py 5 0.291646 1 Ar px 6681 9 -0.277127 1 Ar py 6682 6683 Vector 12 Occ=0.000000D+00 E= 3.686649D-01 6684 MO Center= 1.4D-16, -5.0D-17, -2.2D-15, r^2= 2.5D+00 6685 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6686 ----- ------------ --------------- ----- ------------ --------------- 6687 13 1.199871 1 Ar pz 10 -1.065632 1 Ar pz 6688 7 0.302031 1 Ar pz 6689 6690 Vector 13 Occ=0.000000D+00 E= 5.241750D-01 6691 MO Center= -9.5D-17, 1.6D-15, 2.3D-15, r^2= 1.7D+00 6692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6693 ----- ------------ --------------- ----- ------------ --------------- 6694 4 1.952018 1 Ar s 3 -1.356400 1 Ar s 6695 14 -0.242374 1 Ar dxx 17 -0.242374 1 Ar dyy 6696 19 -0.242374 1 Ar dzz 6697 6698 Vector 14 Occ=0.000000D+00 E= 8.954598D-01 6699 MO Center= -3.1D-18, -1.4D-16, -8.5D-17, r^2= 5.8D-01 6700 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6701 ----- ------------ --------------- ----- ------------ --------------- 6702 17 0.935104 1 Ar dyy 19 -0.768726 1 Ar dzz 6703 14 -0.166377 1 Ar dxx 6704 6705 Vector 15 Occ=0.000000D+00 E= 8.954598D-01 6706 MO Center= 1.6D-16, -3.1D-17, -7.4D-18, r^2= 5.8D-01 6707 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6708 ----- ------------ --------------- ----- ------------ --------------- 6709 14 0.980322 1 Ar dxx 19 -0.632659 1 Ar dzz 6710 17 -0.347663 1 Ar dyy 6711 6712 Vector 16 Occ=0.000000D+00 E= 8.954598D-01 6713 MO Center= 2.1D-16, 2.1D-17, 8.7D-17, r^2= 5.8D-01 6714 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6715 ----- ------------ --------------- ----- ------------ --------------- 6716 16 1.695106 1 Ar dxz 18 0.295622 1 Ar dyz 6717 6718 Vector 17 Occ=0.000000D+00 E= 8.954598D-01 6719 MO Center= -7.6D-17, -9.4D-17, 3.4D-16, r^2= 5.8D-01 6720 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6721 ----- ------------ --------------- ----- ------------ --------------- 6722 18 1.614570 1 Ar dyz 15 -0.522044 1 Ar dxy 6723 16 -0.316475 1 Ar dxz 6724 6725 Vector 18 Occ=0.000000D+00 E= 8.954598D-01 6726 MO Center= -6.0D-17, 2.5D-16, 6.6D-19, r^2= 5.8D-01 6727 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6728 ----- ------------ --------------- ----- ------------ --------------- 6729 15 1.644707 1 Ar dxy 18 0.533085 1 Ar dyz 6730 6731 Vector 19 Occ=0.000000D+00 E= 4.148319D+00 6732 MO Center= -2.1D-17, 2.6D-19, -8.2D-18, r^2= 6.6D-01 6733 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6734 ----- ------------ --------------- ----- ------------ --------------- 6735 3 3.813912 1 Ar s 14 -2.026683 1 Ar dxx 6736 17 -2.026683 1 Ar dyy 19 -2.026683 1 Ar dzz 6737 4 0.925805 1 Ar s 2 0.681707 1 Ar s 6738 1 -0.197907 1 Ar s 6739 6740 ----------------------- 6741 Performance information 6742 ----------------------- 6743 6744 Timer overhead = 4.00D-07 seconds/call 6745 6746 Nr. of calls CPU time (s) Wall time (s) GFlops 6747 --------------- ------------------- ------------------------------ ------------------- 6748Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 6749dft: 1-e 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.83E-4 2.85E-4 2.88E-4 4.80E-5 0.0 0.0 0.0 6750dft: gues 1 1 1 3.10E-2 3.20E-2 3.30E-2 3.39E-2 3.39E-2 3.39E-2 3.39E-2 0.0 0.0 0.0 6751dft: xc 6 6 6 0.14 0.14 0.15 0.15 0.15 0.15 2.46E-2 0.0 0.0 0.0 6752dft:xcrho 36 57 72 1.60E-2 1.80E-2 2.10E-2 1.72E-2 1.80E-2 1.92E-2 2.66E-4 0.0 0.0 0.0 6753dft:tabcd 36 57 72 2.20E-2 2.35E-2 2.50E-2 2.33E-2 2.44E-2 2.52E-2 3.50E-4 0.0 0.0 0.0 6754dft:ebf 36 57 72 2.30E-2 2.47E-2 2.80E-2 2.04E-2 2.25E-2 2.79E-2 3.87E-4 0.0 0.0 0.0 6755dft:excf 36 57 72 6.00E-3 7.25E-3 9.00E-3 7.11E-3 7.29E-3 7.63E-3 1.06E-4 0.0 0.0 0.0 6756dft:diag 7 7 7 0.0 0.0 0.0 4.72E-4 4.74E-4 4.76E-4 6.79E-5 0.0 0.0 0.0 6757dft:vcoul 6 6 6 0.0 0.0 0.0 4.39E-5 4.52E-5 4.70E-5 7.83E-6 0.0 0.0 0.0 6758dft:bld12 6 6 6 0.0 1.25E-3 2.00E-3 6.12E-4 6.14E-4 6.15E-4 1.02E-4 0.0 0.0 0.0 6759dft:diis 6 6 6 0.0 1.25E-3 2.00E-3 2.12E-3 2.12E-3 2.12E-3 3.53E-4 0.0 0.0 0.0 6760dft:fockb 6 6 6 0.14 0.14 0.15 0.15 0.15 0.15 2.47E-2 0.0 0.0 0.0 6761dft:dgemm 49 49 49 0.0 1.25E-3 2.00E-3 1.31E-3 1.36E-3 1.38E-3 2.81E-5 0.0 0.0 0.0 6762dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.61E-3 3.61E-3 3.61E-3 3.61E-3 0.0 0.0 0.0 6763dft:scf 1 1 1 0.18 0.18 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 6764dft:total 1 1 1 0.19 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 6765 6766 The average no. of pstat calls per process was 3.24D+02 6767 with a timing overhead of 1.30D-04s 6768 6769 6770 Task times cpu: 0.2s wall: 0.2s 6771 6772 6773 NWChem Input Module 6774 ------------------- 6775 6776 6777 6778 NWChem DFT Module 6779 ----------------- 6780 6781 6782 6783 6784 Summary of "ao basis" -> "ao basis" (cartesian) 6785 ------------------------------------------------------------------------------ 6786 Tag Description Shells Functions and Types 6787 ---------------- ------------------------------ ------ --------------------- 6788 Ar user specified 8 19 4s3p1d 6789 6790 6791 Caching 1-el integrals 6792 6793 General Information 6794 ------------------- 6795 SCF calculation type: DFT 6796 Wavefunction type: closed shell. 6797 No. of atoms : 1 6798 No. of electrons : 18 6799 Alpha electrons : 9 6800 Beta electrons : 9 6801 Charge : 0 6802 Spin multiplicity: 1 6803 Use of symmetry is: off; symmetry adaption is: off 6804 Maximum number of iterations: 30 6805 AO basis - number of functions: 19 6806 number of shells: 8 6807 Convergence on energy requested: 1.00D-06 6808 Convergence on density requested: 1.00D-05 6809 Convergence on gradient requested: 5.00D-04 6810 6811 XC Information 6812 -------------- 6813 Slater Exchange Functional 1.000 local 6814 VWN V Correlation Functional 1.000 local 6815 6816 Grid Information 6817 ---------------- 6818 Grid used for XC integration: medium 6819 Radial quadrature: Mura-Knowles 6820 Angular quadrature: Lebedev. 6821 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 6822 --- ---------- --------- --------- --------- 6823 Ar 1.00 88 4.0 590 6824 Grid pruning is: on 6825 Number of quadrature shells: 88 6826 Spatial weights used: Erf1 6827 6828 Convergence Information 6829 ----------------------- 6830 Convergence aids based upon iterative change in 6831 total energy or number of iterations. 6832 Levelshifting, if invoked, occurs when the 6833 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 6834 DIIS, if invoked, will attempt to extrapolate 6835 using up to (NFOCK): 10 stored Fock matrices. 6836 6837 Damping( 0%) Levelshifting(0.5) DIIS 6838 --------------- ------------------- --------------- 6839 dE on: start ASAP start 6840 dE off: 2 iters 30 iters 30 iters 6841 6842 6843 Screening Tolerance Information 6844 ------------------------------- 6845 Density screening/tol_rho: 1.00D-10 6846 AO Gaussian exp screening on grid/accAOfunc: 14 6847 CD Gaussian exp screening on grid/accCDfunc: 20 6848 XC Gaussian exp screening on grid/accXCfunc: 20 6849 Schwarz screening/accCoul: 1.00D-08 6850 6851 ================================== 6852 === Current Density Functional === 6853 ================================== 6854 6855 0.40150000 Hartree-Fock Exchange 6856 1.00000000 SOGGA11-X Exchange (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) 6857 6858 Superposition of Atomic Density Guess 6859 ------------------------------------- 6860 6861 Sum of atomic energies: -526.71772032 6862 6863 Non-variational initial energy 6864 ------------------------------ 6865 6866 Total energy = -526.717720 6867 1-e energy = -727.986939 6868 2-e energy = 201.269218 6869 HOMO = -0.592639 6870 LUMO = 0.610043 6871 6872 Time after variat. SCF: 2.8 6873 Time prior to 1st pass: 2.8 6874 6875 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 6876 Record size in doubles = 12289 No. of grid_pts per rec = 3070 6877 Max. records in memory = 6 Max. recs in file = 253312716 6878 6879 6880 Memory utilization after 1st SCF pass: 6881 Heap Space remaining (MW): 13.03 13031073 6882 Stack Space remaining (MW): 13.11 13107002 6883 6884 convergence iter energy DeltaE RMS-Dens Diis-err time 6885 ---------------- ----- ----------------- --------- --------- --------- ------ 6886 d= 0,ls=0.0,diis 1 -525.8039006359 -5.26D+02 7.31D-03 1.50D-01 2.9 6887 d= 0,ls=0.0,diis 2 -525.8063336772 -2.43D-03 3.23D-03 1.98D-03 2.9 6888 d= 0,ls=0.0,diis 3 -525.8064665832 -1.33D-04 1.21D-03 5.26D-04 2.9 6889 d= 0,ls=0.0,diis 4 -525.8065322849 -6.57D-05 5.54D-05 1.22D-06 2.9 6890 d= 0,ls=0.0,diis 5 -525.8065324308 -1.46D-07 1.31D-06 3.70D-10 3.0 6891 6892 6893 Total DFT energy = -525.806532430764 6894 One electron energy = -727.674364170904 6895 Coulomb energy = 231.015335205102 6896 Exchange-Corr. energy = -29.147503464962 6897 Nuclear repulsion energy = 0.000000000000 6898 6899 Numeric. integr. density = 18.000000123735 6900 6901 Total iterative time = 0.1s 6902 6903 6904 6905 DFT Final Molecular Orbital Analysis 6906 ------------------------------------ 6907 6908 Vector 1 Occ=2.000000D+00 E=-1.158092D+02 6909 MO Center= -4.3D-18, 1.2D-18, -3.2D-18, r^2= 2.8D-03 6910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6911 ----- ------------ --------------- ----- ------------ --------------- 6912 1 0.996072 1 Ar s 6913 6914 Vector 2 Occ=2.000000D+00 E=-1.138917D+01 6915 MO Center= -3.1D-17, 9.2D-17, 2.4D-16, r^2= 5.7D-02 6916 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6917 ----- ------------ --------------- ----- ------------ --------------- 6918 2 1.046325 1 Ar s 1 -0.311988 1 Ar s 6919 6920 Vector 3 Occ=2.000000D+00 E=-8.882710D+00 6921 MO Center= 4.0D-17, 3.0D-17, -2.0D-16, r^2= 5.0D-02 6922 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6923 ----- ------------ --------------- ----- ------------ --------------- 6924 7 0.974921 1 Ar pz 5 -0.194427 1 Ar px 6925 6926 Vector 4 Occ=2.000000D+00 E=-8.882710D+00 6927 MO Center= 6.8D-18, 8.3D-18, -6.1D-18, r^2= 5.0D-02 6928 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6929 ----- ------------ --------------- ----- ------------ --------------- 6930 5 0.975553 1 Ar px 7 0.196898 1 Ar pz 6931 6932 Vector 5 Occ=2.000000D+00 E=-8.882710D+00 6933 MO Center= -8.1D-18, -1.3D-16, -1.2D-17, r^2= 5.0D-02 6934 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6935 ----- ------------ --------------- ----- ------------ --------------- 6936 6 0.993396 1 Ar py 6937 6938 Vector 6 Occ=2.000000D+00 E=-1.017759D+00 6939 MO Center= -2.3D-16, -2.3D-16, -2.8D-16, r^2= 6.5D-01 6940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6941 ----- ------------ --------------- ----- ------------ --------------- 6942 3 0.650405 1 Ar s 4 0.458288 1 Ar s 6943 2 0.399000 1 Ar s 6944 6945 Vector 7 Occ=2.000000D+00 E=-4.429393D-01 6946 MO Center= 3.8D-16, 2.2D-17, -1.8D-17, r^2= 9.5D-01 6947 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6948 ----- ------------ --------------- ----- ------------ --------------- 6949 8 0.779431 1 Ar px 11 0.336939 1 Ar px 6950 5 -0.305685 1 Ar px 9 0.151429 1 Ar py 6951 6952 Vector 8 Occ=2.000000D+00 E=-4.429393D-01 6953 MO Center= -1.5D-17, 1.7D-16, 6.6D-17, r^2= 9.5D-01 6954 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6955 ----- ------------ --------------- ----- ------------ --------------- 6956 9 0.788580 1 Ar py 12 0.340894 1 Ar py 6957 6 -0.309274 1 Ar py 6958 6959 Vector 9 Occ=2.000000D+00 E=-4.429393D-01 6960 MO Center= 5.3D-17, -2.0D-17, 2.7D-16, r^2= 9.5D-01 6961 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6962 ----- ------------ --------------- ----- ------------ --------------- 6963 10 0.792721 1 Ar pz 13 0.342684 1 Ar pz 6964 7 -0.310898 1 Ar pz 6965 6966 Vector 10 Occ=0.000000D+00 E= 4.711576D-01 6967 MO Center= -1.8D-15, -1.9D-15, 1.0D-16, r^2= 2.5D+00 6968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6969 ----- ------------ --------------- ----- ------------ --------------- 6970 12 0.871884 1 Ar py 11 0.833501 1 Ar px 6971 9 -0.773827 1 Ar py 8 -0.739761 1 Ar px 6972 6 0.217482 1 Ar py 5 0.207908 1 Ar px 6973 6974 Vector 11 Occ=0.000000D+00 E= 4.711576D-01 6975 MO Center= -3.2D-16, 2.3D-16, -3.7D-17, r^2= 2.5D+00 6976 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6977 ----- ------------ --------------- ----- ------------ --------------- 6978 11 0.869566 1 Ar px 12 -0.835704 1 Ar py 6979 8 -0.771770 1 Ar px 9 0.741717 1 Ar py 6980 5 0.216903 1 Ar px 6 -0.208457 1 Ar py 6981 6982 Vector 12 Occ=0.000000D+00 E= 4.711576D-01 6983 MO Center= -7.4D-17, -3.4D-17, -3.1D-16, r^2= 2.5D+00 6984 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6985 ----- ------------ --------------- ----- ------------ --------------- 6986 13 1.204520 1 Ar pz 10 -1.069054 1 Ar pz 6987 7 0.300454 1 Ar pz 6988 6989 Vector 13 Occ=0.000000D+00 E= 5.940319D-01 6990 MO Center= 2.0D-15, 1.6D-15, 2.3D-16, r^2= 1.7D+00 6991 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6992 ----- ------------ --------------- ----- ------------ --------------- 6993 4 1.962353 1 Ar s 3 -1.307236 1 Ar s 6994 14 -0.270072 1 Ar dxx 17 -0.270072 1 Ar dyy 6995 19 -0.270072 1 Ar dzz 6996 6997 Vector 14 Occ=0.000000D+00 E= 1.021393D+00 6998 MO Center= 5.2D-17, 1.1D-16, 2.1D-17, r^2= 5.8D-01 6999 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7000 ----- ------------ --------------- ----- ------------ --------------- 7001 17 0.984927 1 Ar dyy 19 -0.623856 1 Ar dzz 7002 14 -0.361071 1 Ar dxx 7003 7004 Vector 15 Occ=0.000000D+00 E= 1.021393D+00 7005 MO Center= 8.3D-18, 2.1D-17, 5.7D-17, r^2= 5.8D-01 7006 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7007 ----- ------------ --------------- ----- ------------ --------------- 7008 18 1.615861 1 Ar dyz 15 0.431109 1 Ar dxy 7009 16 -0.401673 1 Ar dxz 7010 7011 Vector 16 Occ=0.000000D+00 E= 1.021393D+00 7012 MO Center= 4.1D-16, -1.9D-17, -3.1D-18, r^2= 5.8D-01 7013 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7014 ----- ------------ --------------- ----- ------------ --------------- 7015 14 0.909905 1 Ar dxx 19 -0.761015 1 Ar dzz 7016 18 0.282755 1 Ar dyz 15 -0.206331 1 Ar dxy 7017 7018 Vector 17 Occ=0.000000D+00 E= 1.021393D+00 7019 MO Center= 4.5D-17, 1.3D-16, -1.4D-17, r^2= 5.8D-01 7020 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7021 ----- ------------ --------------- ----- ------------ --------------- 7022 15 1.634400 1 Ar dxy 18 -0.451886 1 Ar dyz 7023 16 -0.199141 1 Ar dxz 14 0.155417 1 Ar dxx 7024 7025 Vector 18 Occ=0.000000D+00 E= 1.021393D+00 7026 MO Center= 3.3D-16, 4.6D-17, -8.4D-17, r^2= 5.8D-01 7027 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7028 ----- ------------ --------------- ----- ------------ --------------- 7029 16 1.662293 1 Ar dxz 15 0.316673 1 Ar dxy 7030 18 0.317733 1 Ar dyz 7031 7032 Vector 19 Occ=0.000000D+00 E= 4.361613D+00 7033 MO Center= -2.7D-17, -6.7D-18, -5.0D-17, r^2= 6.4D-01 7034 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7035 ----- ------------ --------------- ----- ------------ --------------- 7036 3 3.835445 1 Ar s 14 -2.023157 1 Ar dxx 7037 17 -2.023157 1 Ar dyy 19 -2.023157 1 Ar dzz 7038 4 0.901331 1 Ar s 2 0.678311 1 Ar s 7039 1 -0.197688 1 Ar s 7040 7041 ----------------------- 7042 Performance information 7043 ----------------------- 7044 7045 Timer overhead = 6.00D-07 seconds/call 7046 7047 Nr. of calls CPU time (s) Wall time (s) GFlops 7048 --------------- ------------------- ------------------------------ ------------------- 7049Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 7050dft: 1-e 5 5 5 0.0 0.0 0.0 2.27E-4 2.28E-4 2.29E-4 4.58E-5 0.0 0.0 0.0 7051dft: gues 1 1 1 3.30E-2 3.37E-2 3.40E-2 3.34E-2 3.34E-2 3.35E-2 3.35E-2 0.0 0.0 0.0 7052dft: xc 5 5 5 0.13 0.13 0.13 0.13 0.13 0.13 2.66E-2 0.0 0.0 0.0 7053dft:xcrho 30 47 60 1.40E-2 1.95E-2 2.40E-2 1.47E-2 1.50E-2 1.55E-2 2.58E-4 0.0 0.0 0.0 7054dft:tabcd 30 47 60 1.60E-2 1.80E-2 2.00E-2 1.93E-2 2.02E-2 2.09E-2 3.48E-4 0.0 0.0 0.0 7055dft:ebf 30 47 60 1.60E-2 1.82E-2 2.10E-2 1.69E-2 1.86E-2 2.15E-2 3.58E-4 0.0 0.0 0.0 7056dft:excf 30 47 60 3.00E-3 5.00E-3 9.00E-3 5.87E-3 6.05E-3 6.42E-3 1.07E-4 0.0 0.0 0.0 7057dft:diag 6 6 6 0.0 0.0 0.0 3.99E-4 3.99E-4 4.01E-4 6.69E-5 0.0 0.0 0.0 7058dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.70E-5 3.77E-5 7.53E-6 0.0 0.0 0.0 7059dft:bld12 5 5 5 0.0 0.0 0.0 4.97E-4 4.98E-4 4.99E-4 9.99E-5 0.0 0.0 0.0 7060dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 1.76E-3 1.77E-3 1.77E-3 3.53E-4 0.0 0.0 0.0 7061dft:fockb 5 5 5 0.13 0.13 0.13 0.13 0.13 0.13 2.67E-2 0.0 0.0 0.0 7062dft:dgemm 41 41 41 1.00E-3 1.50E-3 2.00E-3 1.10E-3 1.14E-3 1.16E-3 2.83E-5 0.0 0.0 0.0 7063dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 3.51E-3 3.51E-3 3.51E-3 3.51E-3 0.0 0.0 0.0 7064dft:scf 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 7065dft:total 1 1 1 0.18 0.18 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 7066 7067 The average no. of pstat calls per process was 2.69D+02 7068 with a timing overhead of 1.61D-04s 7069 7070 7071 Task times cpu: 0.2s wall: 0.2s 7072 7073 7074 NWChem Input Module 7075 ------------------- 7076 7077 7078 7079 NWChem DFT Module 7080 ----------------- 7081 7082 7083 7084 7085 Summary of "ao basis" -> "ao basis" (cartesian) 7086 ------------------------------------------------------------------------------ 7087 Tag Description Shells Functions and Types 7088 ---------------- ------------------------------ ------ --------------------- 7089 Ar user specified 8 19 4s3p1d 7090 7091 7092 Caching 1-el integrals 7093 7094 General Information 7095 ------------------- 7096 SCF calculation type: DFT 7097 Wavefunction type: closed shell. 7098 No. of atoms : 1 7099 No. of electrons : 18 7100 Alpha electrons : 9 7101 Beta electrons : 9 7102 Charge : 0 7103 Spin multiplicity: 1 7104 Use of symmetry is: off; symmetry adaption is: off 7105 Maximum number of iterations: 30 7106 AO basis - number of functions: 19 7107 number of shells: 8 7108 Convergence on energy requested: 1.00D-06 7109 Convergence on density requested: 1.00D-05 7110 Convergence on gradient requested: 5.00D-04 7111 7112 XC Information 7113 -------------- 7114 Slater Exchange Functional 1.000 local 7115 VWN V Correlation Functional 1.000 local 7116 7117 Grid Information 7118 ---------------- 7119 Grid used for XC integration: medium 7120 Radial quadrature: Mura-Knowles 7121 Angular quadrature: Lebedev. 7122 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 7123 --- ---------- --------- --------- --------- 7124 Ar 1.00 88 4.0 590 7125 Grid pruning is: on 7126 Number of quadrature shells: 88 7127 Spatial weights used: Erf1 7128 7129 Convergence Information 7130 ----------------------- 7131 Convergence aids based upon iterative change in 7132 total energy or number of iterations. 7133 Levelshifting, if invoked, occurs when the 7134 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 7135 DIIS, if invoked, will attempt to extrapolate 7136 using up to (NFOCK): 10 stored Fock matrices. 7137 7138 Damping( 0%) Levelshifting(0.5) DIIS 7139 --------------- ------------------- --------------- 7140 dE on: start ASAP start 7141 dE off: 2 iters 30 iters 30 iters 7142 7143 7144 Screening Tolerance Information 7145 ------------------------------- 7146 Density screening/tol_rho: 1.00D-10 7147 AO Gaussian exp screening on grid/accAOfunc: 14 7148 CD Gaussian exp screening on grid/accCDfunc: 20 7149 XC Gaussian exp screening on grid/accXCfunc: 20 7150 Schwarz screening/accCoul: 1.00D-08 7151 7152 ================================== 7153 === Current Density Functional === 7154 ================================== 7155 7156 1.00000000 revPBE Exchange (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) 7157 7158 Superposition of Atomic Density Guess 7159 ------------------------------------- 7160 7161 Sum of atomic energies: -526.71772032 7162 7163 Non-variational initial energy 7164 ------------------------------ 7165 7166 Total energy = -526.717720 7167 1-e energy = -727.986939 7168 2-e energy = 201.269218 7169 HOMO = -0.592639 7170 LUMO = 0.610043 7171 7172 Time after variat. SCF: 3.0 7173 Time prior to 1st pass: 3.0 7174 7175 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 7176 Record size in doubles = 12289 No. of grid_pts per rec = 3070 7177 Max. records in memory = 6 Max. recs in file = 253312716 7178 7179 7180 Memory utilization after 1st SCF pass: 7181 Heap Space remaining (MW): 13.03 13031073 7182 Stack Space remaining (MW): 13.11 13107002 7183 7184 convergence iter energy DeltaE RMS-Dens Diis-err time 7185 ---------------- ----- ----------------- --------- --------- --------- ------ 7186 d= 0,ls=0.0,diis 1 -526.6685526033 -5.27D+02 6.89D-03 1.75D-01 3.0 7187 d= 0,ls=0.0,diis 2 -526.6715783593 -3.03D-03 2.57D-03 1.52D-03 3.1 7188 d= 0,ls=0.0,diis 3 -526.6716123909 -3.40D-05 1.23D-03 4.86D-04 3.1 7189 d= 0,ls=0.0,diis 4 -526.6716735466 -6.12D-05 1.04D-04 3.91D-06 3.1 7190 d= 0,ls=0.0,diis 5 -526.6716740846 -5.38D-07 2.51D-08 2.03D-13 3.1 7191 7192 7193 Total DFT energy = -526.671674084609 7194 One electron energy = -727.816463328081 7195 Coulomb energy = 231.164612347613 7196 Exchange-Corr. energy = -30.019823104141 7197 Nuclear repulsion energy = 0.000000000000 7198 7199 Numeric. integr. density = 18.000000120260 7200 7201 Total iterative time = 0.1s 7202 7203 7204 7205 DFT Final Molecular Orbital Analysis 7206 ------------------------------------ 7207 7208 Vector 1 Occ=2.000000D+00 E=-1.142093D+02 7209 MO Center= -1.6D-18, 1.4D-19, -2.9D-18, r^2= 2.8D-03 7210 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7211 ----- ------------ --------------- ----- ------------ --------------- 7212 1 0.996296 1 Ar s 7213 7214 Vector 2 Occ=2.000000D+00 E=-1.079319D+01 7215 MO Center= 2.5D-17, 2.3D-17, -1.3D-17, r^2= 5.8D-02 7216 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7217 ----- ------------ --------------- ----- ------------ --------------- 7218 2 1.045151 1 Ar s 1 -0.310935 1 Ar s 7219 7220 Vector 3 Occ=2.000000D+00 E=-8.410499D+00 7221 MO Center= 2.5D-17, 1.3D-17, 1.2D-17, r^2= 5.0D-02 7222 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7223 ----- ------------ --------------- ----- ------------ --------------- 7224 7 0.954728 1 Ar pz 5 0.279705 1 Ar px 7225 7226 Vector 4 Occ=2.000000D+00 E=-8.410499D+00 7227 MO Center= -8.0D-18, 3.5D-18, 9.6D-18, r^2= 5.0D-02 7228 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7229 ----- ------------ --------------- ----- ------------ --------------- 7230 5 0.929183 1 Ar px 7 -0.265563 1 Ar pz 7231 6 0.237802 1 Ar py 7232 7233 Vector 5 Occ=2.000000D+00 E=-8.410499D+00 7234 MO Center= -2.1D-17, 2.9D-17, 2.9D-17, r^2= 5.0D-02 7235 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7236 ----- ------------ --------------- ----- ------------ --------------- 7237 6 0.966018 1 Ar py 5 -0.220994 1 Ar px 7238 7239 Vector 6 Occ=2.000000D+00 E=-8.410858D-01 7240 MO Center= 2.2D-16, -1.2D-17, -4.2D-18, r^2= 6.5D-01 7241 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7242 ----- ------------ --------------- ----- ------------ --------------- 7243 3 0.647930 1 Ar s 4 0.451909 1 Ar s 7244 2 0.399705 1 Ar s 7245 7246 Vector 7 Occ=2.000000D+00 E=-3.367705D-01 7247 MO Center= 6.3D-17, -4.8D-17, 7.3D-17, r^2= 9.4D-01 7248 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7249 ----- ------------ --------------- ----- ------------ --------------- 7250 10 0.775970 1 Ar pz 13 0.328920 1 Ar pz 7251 7 -0.305183 1 Ar pz 9 0.221876 1 Ar py 7252 7253 Vector 8 Occ=2.000000D+00 E=-3.367705D-01 7254 MO Center= 2.7D-17, -2.0D-16, 3.9D-16, r^2= 9.4D-01 7255 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7256 ----- ------------ --------------- ----- ------------ --------------- 7257 9 0.704031 1 Ar py 8 0.348215 1 Ar px 7258 12 0.298427 1 Ar py 6 -0.276890 1 Ar py 7259 10 -0.187961 1 Ar pz 7260 7261 Vector 9 Occ=2.000000D+00 E=-3.367705D-01 7262 MO Center= -2.5D-16, 2.2D-16, -7.1D-17, r^2= 9.4D-01 7263 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7264 ----- ------------ --------------- ----- ------------ --------------- 7265 8 0.728083 1 Ar px 9 -0.327649 1 Ar py 7266 11 0.308622 1 Ar px 5 -0.286349 1 Ar px 7267 7268 Vector 10 Occ=0.000000D+00 E= 4.217963D-01 7269 MO Center= -8.8D-16, 2.8D-16, -1.6D-15, r^2= 2.5D+00 7270 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7271 ----- ------------ --------------- ----- ------------ --------------- 7272 13 1.059064 1 Ar pz 10 -0.935986 1 Ar pz 7273 11 0.556625 1 Ar px 8 -0.491937 1 Ar px 7274 7 0.263598 1 Ar pz 12 -0.174704 1 Ar py 7275 9 0.154401 1 Ar py 7276 7277 Vector 11 Occ=0.000000D+00 E= 4.217963D-01 7278 MO Center= 1.2D-16, -4.5D-16, -1.8D-16, r^2= 2.5D+00 7279 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7280 ----- ------------ --------------- ----- ------------ --------------- 7281 12 1.124939 1 Ar py 9 -0.994205 1 Ar py 7282 13 0.336944 1 Ar pz 10 -0.297787 1 Ar pz 7283 11 -0.288012 1 Ar px 6 0.279994 1 Ar py 7284 8 0.254541 1 Ar px 7285 7286 Vector 12 Occ=0.000000D+00 E= 4.217963D-01 7287 MO Center= -3.4D-16, -1.5D-16, 1.4D-16, r^2= 2.5D+00 7288 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7289 ----- ------------ --------------- ----- ------------ --------------- 7290 11 1.034015 1 Ar px 8 -0.913848 1 Ar px 7291 13 -0.476258 1 Ar pz 10 0.420910 1 Ar pz 7292 12 0.407383 1 Ar py 9 -0.360040 1 Ar py 7293 5 0.257363 1 Ar px 7294 7295 Vector 13 Occ=0.000000D+00 E= 5.300392D-01 7296 MO Center= 1.0D-15, 3.9D-16, 1.7D-15, r^2= 1.7D+00 7297 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7298 ----- ------------ --------------- ----- ------------ --------------- 7299 4 1.957882 1 Ar s 3 -1.329352 1 Ar s 7300 14 -0.257506 1 Ar dxx 17 -0.257506 1 Ar dyy 7301 19 -0.257506 1 Ar dzz 7302 7303 Vector 14 Occ=0.000000D+00 E= 8.947469D-01 7304 MO Center= -8.2D-18, -5.2D-17, 6.5D-17, r^2= 5.8D-01 7305 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7306 ----- ------------ --------------- ----- ------------ --------------- 7307 19 -0.896772 1 Ar dzz 17 0.820465 1 Ar dyy 7308 16 -0.153808 1 Ar dxz 7309 7310 Vector 15 Occ=0.000000D+00 E= 8.947469D-01 7311 MO Center= 8.6D-17, -1.7D-16, 4.7D-17, r^2= 5.8D-01 7312 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7313 ----- ------------ --------------- ----- ------------ --------------- 7314 14 0.996933 1 Ar dxx 17 -0.564321 1 Ar dyy 7315 19 -0.432611 1 Ar dzz 7316 7317 Vector 16 Occ=0.000000D+00 E= 8.947469D-01 7318 MO Center= -1.2D-16, -6.9D-17, -8.1D-17, r^2= 5.8D-01 7319 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7320 ----- ------------ --------------- ----- ------------ --------------- 7321 15 1.434041 1 Ar dxy 16 0.723772 1 Ar dxz 7322 18 0.634410 1 Ar dyz 7323 7324 Vector 17 Occ=0.000000D+00 E= 8.947469D-01 7325 MO Center= 2.7D-17, 8.4D-17, -8.7D-17, r^2= 5.8D-01 7326 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7327 ----- ------------ --------------- ----- ------------ --------------- 7328 18 1.443869 1 Ar dyz 16 -0.935864 1 Ar dxz 7329 15 -0.155684 1 Ar dxy 7330 7331 Vector 18 Occ=0.000000D+00 E= 8.947469D-01 7332 MO Center= 5.9D-17, 1.6D-16, -2.4D-16, r^2= 5.8D-01 7333 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7334 ----- ------------ --------------- ----- ------------ --------------- 7335 16 1.255582 1 Ar dxz 15 -0.954202 1 Ar dxy 7336 18 0.714648 1 Ar dyz 7337 7338 Vector 19 Occ=0.000000D+00 E= 4.183462D+00 7339 MO Center= 2.3D-17, -3.7D-17, -7.0D-17, r^2= 6.5D-01 7340 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7341 ----- ------------ --------------- ----- ------------ --------------- 7342 3 3.828283 1 Ar s 14 -2.024797 1 Ar dxx 7343 17 -2.024797 1 Ar dyy 19 -2.024797 1 Ar dzz 7344 4 0.914177 1 Ar s 2 0.679713 1 Ar s 7345 1 -0.197453 1 Ar s 7346 7347 ----------------------- 7348 Performance information 7349 ----------------------- 7350 7351 Timer overhead = 3.00D-07 seconds/call 7352 7353 Nr. of calls CPU time (s) Wall time (s) GFlops 7354 --------------- ------------------- ------------------------------ ------------------- 7355Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 7356dft: 1-e 5 5 5 0.0 0.0 0.0 2.28E-4 2.29E-4 2.30E-4 4.60E-5 0.0 0.0 0.0 7357dft: gues 1 1 1 3.20E-2 3.25E-2 3.30E-2 3.36E-2 3.36E-2 3.36E-2 3.36E-2 0.0 0.0 0.0 7358dft: xc 5 5 5 0.12 0.12 0.12 0.12 0.12 0.12 2.39E-2 0.0 0.0 0.0 7359dft:xcrho 30 47 60 1.10E-2 1.25E-2 1.40E-2 1.42E-2 1.49E-2 1.55E-2 2.59E-4 0.0 0.0 0.0 7360dft:tabcd 30 47 60 2.00E-2 2.07E-2 2.20E-2 1.93E-2 2.03E-2 2.15E-2 3.58E-4 0.0 0.0 0.0 7361dft:ebf 30 47 60 1.70E-2 1.92E-2 2.20E-2 1.71E-2 1.86E-2 2.16E-2 3.59E-4 0.0 0.0 0.0 7362dft:excf 30 47 60 7.00E-3 7.00E-3 7.00E-3 5.65E-3 5.75E-3 5.98E-3 9.97E-5 0.0 0.0 0.0 7363dft:diag 6 6 6 9.99E-4 9.99E-4 1.00E-3 4.11E-4 4.11E-4 4.12E-4 6.86E-5 0.0 0.0 0.0 7364dft:vcoul 5 5 5 0.0 0.0 0.0 3.46E-5 3.64E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 7365dft:bld12 5 5 5 9.99E-4 1.25E-3 2.00E-3 5.27E-4 5.28E-4 5.31E-4 1.06E-4 0.0 0.0 0.0 7366dft:diis 5 5 5 9.99E-4 1.25E-3 2.00E-3 1.79E-3 1.79E-3 1.79E-3 3.59E-4 0.0 0.0 0.0 7367dft:fockb 5 5 5 0.12 0.12 0.12 0.12 0.12 0.12 2.40E-2 0.0 0.0 0.0 7368dft:dgemm 41 41 41 9.99E-4 1.25E-3 2.00E-3 1.12E-3 1.16E-3 1.17E-3 2.86E-5 0.0 0.0 0.0 7369dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 3.63E-3 3.63E-3 3.63E-3 3.63E-3 0.0 0.0 0.0 7370dft:scf 1 1 1 0.15 0.16 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 7371dft:total 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 7372 7373 The average no. of pstat calls per process was 2.69D+02 7374 with a timing overhead of 8.07D-05s 7375 7376 7377 Task times cpu: 0.2s wall: 0.2s 7378 7379 7380 NWChem Input Module 7381 ------------------- 7382 7383 7384 7385 NWChem DFT Module 7386 ----------------- 7387 7388 7389 7390 7391 Summary of "ao basis" -> "ao basis" (cartesian) 7392 ------------------------------------------------------------------------------ 7393 Tag Description Shells Functions and Types 7394 ---------------- ------------------------------ ------ --------------------- 7395 Ar user specified 8 19 4s3p1d 7396 7397 7398 Caching 1-el integrals 7399 7400 General Information 7401 ------------------- 7402 SCF calculation type: DFT 7403 Wavefunction type: closed shell. 7404 No. of atoms : 1 7405 No. of electrons : 18 7406 Alpha electrons : 9 7407 Beta electrons : 9 7408 Charge : 0 7409 Spin multiplicity: 1 7410 Use of symmetry is: off; symmetry adaption is: off 7411 Maximum number of iterations: 30 7412 AO basis - number of functions: 19 7413 number of shells: 8 7414 Convergence on energy requested: 1.00D-06 7415 Convergence on density requested: 1.00D-05 7416 Convergence on gradient requested: 5.00D-04 7417 7418 XC Information 7419 -------------- 7420 Slater Exchange Functional 1.000 local 7421 VWN V Correlation Functional 1.000 local 7422 7423 Grid Information 7424 ---------------- 7425 Grid used for XC integration: medium 7426 Radial quadrature: Mura-Knowles 7427 Angular quadrature: Lebedev. 7428 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 7429 --- ---------- --------- --------- --------- 7430 Ar 1.00 88 4.0 590 7431 Grid pruning is: on 7432 Number of quadrature shells: 88 7433 Spatial weights used: Erf1 7434 7435 Convergence Information 7436 ----------------------- 7437 Convergence aids based upon iterative change in 7438 total energy or number of iterations. 7439 Levelshifting, if invoked, occurs when the 7440 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 7441 DIIS, if invoked, will attempt to extrapolate 7442 using up to (NFOCK): 10 stored Fock matrices. 7443 7444 Damping( 0%) Levelshifting(0.5) DIIS 7445 --------------- ------------------- --------------- 7446 dE on: start ASAP start 7447 dE off: 2 iters 30 iters 30 iters 7448 7449 7450 Screening Tolerance Information 7451 ------------------------------- 7452 Density screening/tol_rho: 1.00D-10 7453 AO Gaussian exp screening on grid/accAOfunc: 14 7454 CD Gaussian exp screening on grid/accCDfunc: 20 7455 XC Gaussian exp screening on grid/accXCfunc: 20 7456 Schwarz screening/accCoul: 1.00D-08 7457 7458 ================================== 7459 === Current Density Functional === 7460 ================================== 7461 7462 1.00000000 RPBE Exchange (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) 7463 7464 Superposition of Atomic Density Guess 7465 ------------------------------------- 7466 7467 Sum of atomic energies: -526.71772032 7468 7469 Non-variational initial energy 7470 ------------------------------ 7471 7472 Total energy = -526.717720 7473 1-e energy = -727.986939 7474 2-e energy = 201.269218 7475 HOMO = -0.592639 7476 LUMO = 0.610043 7477 7478 Time after variat. SCF: 3.2 7479 Time prior to 1st pass: 3.2 7480 7481 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 7482 Record size in doubles = 12289 No. of grid_pts per rec = 3070 7483 Max. records in memory = 6 Max. recs in file = 253312716 7484 7485 7486 Memory utilization after 1st SCF pass: 7487 Heap Space remaining (MW): 13.03 13031073 7488 Stack Space remaining (MW): 13.11 13107002 7489 7490 convergence iter energy DeltaE RMS-Dens Diis-err time 7491 ---------------- ----- ----------------- --------- --------- --------- ------ 7492 d= 0,ls=0.0,diis 1 -526.7083968676 -5.27D+02 6.91D-03 1.65D-01 3.2 7493 d= 0,ls=0.0,diis 2 -526.7112783875 -2.88D-03 2.81D-03 1.66D-03 3.2 7494 d= 0,ls=0.0,diis 3 -526.7113164667 -3.81D-05 1.34D-03 5.92D-04 3.3 7495 d= 0,ls=0.0,diis 4 -526.7113914981 -7.50D-05 9.78D-05 3.49D-06 3.3 7496 d= 0,ls=0.0,diis 5 -526.7113919801 -4.82D-07 2.42D-08 2.12D-13 3.3 7497 7498 7499 Total DFT energy = -526.711391980077 7500 One electron energy = -727.806818921787 7501 Coulomb energy = 231.154742613623 7502 Exchange-Corr. energy = -30.059315671913 7503 Nuclear repulsion energy = 0.000000000000 7504 7505 Numeric. integr. density = 18.000000120564 7506 7507 Total iterative time = 0.1s 7508 7509 7510 7511 DFT Final Molecular Orbital Analysis 7512 ------------------------------------ 7513 7514 Vector 1 Occ=2.000000D+00 E=-1.142169D+02 7515 MO Center= 1.0D-18, -1.3D-18, -1.9D-18, r^2= 2.8D-03 7516 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7517 ----- ------------ --------------- ----- ------------ --------------- 7518 1 0.996312 1 Ar s 7519 7520 Vector 2 Occ=2.000000D+00 E=-1.079528D+01 7521 MO Center= 3.7D-17, -4.8D-17, 4.0D-17, r^2= 5.8D-02 7522 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7523 ----- ------------ --------------- ----- ------------ --------------- 7524 2 1.045365 1 Ar s 1 -0.310971 1 Ar s 7525 7526 Vector 3 Occ=2.000000D+00 E=-8.410429D+00 7527 MO Center= -5.8D-18, 6.1D-18, -2.8D-17, r^2= 5.0D-02 7528 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7529 ----- ------------ --------------- ----- ------------ --------------- 7530 7 0.825724 1 Ar pz 5 0.470995 1 Ar px 7531 6 0.294772 1 Ar py 7532 7533 Vector 4 Occ=2.000000D+00 E=-8.410429D+00 7534 MO Center= 2.8D-17, 3.3D-17, -3.3D-17, r^2= 5.0D-02 7535 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7536 ----- ------------ --------------- ----- ------------ --------------- 7537 6 0.737217 1 Ar py 7 -0.509886 1 Ar pz 7538 5 0.432519 1 Ar px 7539 7540 Vector 5 Occ=2.000000D+00 E=-8.410429D+00 7541 MO Center= -4.9D-17, 2.7D-17, 2.0D-17, r^2= 5.0D-02 7542 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7543 ----- ------------ --------------- ----- ------------ --------------- 7544 5 0.762651 1 Ar px 6 -0.600139 1 Ar py 7545 7 -0.220777 1 Ar pz 7546 7547 Vector 6 Occ=2.000000D+00 E=-8.414813D-01 7548 MO Center= -6.7D-17, 1.2D-16, -1.1D-17, r^2= 6.5D-01 7549 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7550 ----- ------------ --------------- ----- ------------ --------------- 7551 3 0.647019 1 Ar s 4 0.450841 1 Ar s 7552 2 0.399281 1 Ar s 7553 7554 Vector 7 Occ=2.000000D+00 E=-3.368784D-01 7555 MO Center= 1.7D-17, -2.7D-16, -9.4D-17, r^2= 9.4D-01 7556 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7557 ----- ------------ --------------- ----- ------------ --------------- 7558 9 0.723469 1 Ar py 10 0.313790 1 Ar pz 7559 12 0.307203 1 Ar py 6 -0.284503 1 Ar py 7560 8 -0.172483 1 Ar px 7561 7562 Vector 8 Occ=2.000000D+00 E=-3.368784D-01 7563 MO Center= 7.8D-17, 5.7D-17, -3.4D-17, r^2= 9.4D-01 7564 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7565 ----- ------------ --------------- ----- ------------ --------------- 7566 10 0.711911 1 Ar pz 13 0.302295 1 Ar pz 7567 8 0.296930 1 Ar px 7 -0.279958 1 Ar pz 7568 9 -0.237986 1 Ar py 7569 7570 Vector 9 Occ=2.000000D+00 E=-3.368784D-01 7571 MO Center= -1.4D-16, -7.5D-17, -5.7D-17, r^2= 9.4D-01 7572 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7573 ----- ------------ --------------- ----- ------------ --------------- 7574 8 0.730551 1 Ar px 11 0.310210 1 Ar px 7575 5 -0.287288 1 Ar px 9 0.267540 1 Ar py 7576 10 -0.215268 1 Ar pz 7577 7578 Vector 10 Occ=0.000000D+00 E= 4.200291D-01 7579 MO Center= 4.1D-16, 3.6D-15, 3.5D-16, r^2= 2.5D+00 7580 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7581 ----- ------------ --------------- ----- ------------ --------------- 7582 12 1.193993 1 Ar py 9 -1.055630 1 Ar py 7583 6 0.297257 1 Ar py 7584 7585 Vector 11 Occ=0.000000D+00 E= 4.200291D-01 7586 MO Center= 6.6D-16, -1.3D-16, 6.7D-16, r^2= 2.5D+00 7587 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7588 ----- ------------ --------------- ----- ------------ --------------- 7589 13 0.862058 1 Ar pz 11 0.826417 1 Ar px 7590 10 -0.762161 1 Ar pz 8 -0.730650 1 Ar px 7591 7 0.214618 1 Ar pz 5 0.205745 1 Ar px 7592 12 -0.188581 1 Ar py 9 0.166728 1 Ar py 7593 7594 Vector 12 Occ=0.000000D+00 E= 4.200291D-01 7595 MO Center= -3.0D-16, -1.0D-16, 2.8D-16, r^2= 2.5D+00 7596 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7597 ----- ------------ --------------- ----- ------------ --------------- 7598 11 0.870170 1 Ar px 13 -0.839038 1 Ar pz 7599 8 -0.769333 1 Ar px 10 0.741809 1 Ar pz 7600 5 0.216638 1 Ar px 7 -0.208887 1 Ar pz 7601 7602 Vector 13 Occ=0.000000D+00 E= 5.314801D-01 7603 MO Center= -8.2D-16, -3.3D-15, -1.3D-15, r^2= 1.7D+00 7604 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7605 ----- ------------ --------------- ----- ------------ --------------- 7606 4 1.958109 1 Ar s 3 -1.328866 1 Ar s 7607 14 -0.257633 1 Ar dxx 17 -0.257633 1 Ar dyy 7608 19 -0.257633 1 Ar dzz 7609 7610 Vector 14 Occ=0.000000D+00 E= 8.940428D-01 7611 MO Center= 6.9D-18, -8.2D-17, -1.1D-16, r^2= 5.8D-01 7612 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7613 ----- ------------ --------------- ----- ------------ --------------- 7614 17 0.910863 1 Ar dyy 19 -0.810004 1 Ar dzz 7615 7616 Vector 15 Occ=0.000000D+00 E= 8.940428D-01 7617 MO Center= -1.4D-16, 2.6D-18, -1.0D-17, r^2= 5.8D-01 7618 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7619 ----- ------------ --------------- ----- ------------ --------------- 7620 14 0.994618 1 Ar dxx 19 -0.584264 1 Ar dzz 7621 17 -0.410355 1 Ar dyy 7622 7623 Vector 16 Occ=0.000000D+00 E= 8.940428D-01 7624 MO Center= -6.7D-17, -5.9D-17, -2.4D-16, r^2= 5.8D-01 7625 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7626 ----- ------------ --------------- ----- ------------ --------------- 7627 18 1.190621 1 Ar dyz 16 1.175912 1 Ar dxz 7628 15 -0.442587 1 Ar dxy 7629 7630 Vector 17 Occ=0.000000D+00 E= 8.940428D-01 7631 MO Center= 3.5D-16, 6.3D-17, 3.3D-18, r^2= 5.8D-01 7632 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7633 ----- ------------ --------------- ----- ------------ --------------- 7634 16 1.131875 1 Ar dxz 15 1.103975 1 Ar dxy 7635 18 -0.705677 1 Ar dyz 7636 7637 Vector 18 Occ=0.000000D+00 E= 8.940428D-01 7638 MO Center= 3.5D-18, -1.6D-16, 1.1D-17, r^2= 5.8D-01 7639 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7640 ----- ------------ --------------- ----- ------------ --------------- 7641 15 1.258951 1 Ar dxy 18 1.037347 1 Ar dyz 7642 16 -0.578604 1 Ar dxz 7643 7644 Vector 19 Occ=0.000000D+00 E= 4.185191D+00 7645 MO Center= 3.1D-17, 3.9D-17, 2.0D-18, r^2= 6.5D-01 7646 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7647 ----- ------------ --------------- ----- ------------ --------------- 7648 3 3.828602 1 Ar s 14 -2.024777 1 Ar dxx 7649 17 -2.024777 1 Ar dyy 19 -2.024777 1 Ar dzz 7650 4 0.914219 1 Ar s 2 0.679636 1 Ar s 7651 1 -0.197410 1 Ar s 7652 7653 ----------------------- 7654 Performance information 7655 ----------------------- 7656 7657 Timer overhead = 4.00D-07 seconds/call 7658 7659 Nr. of calls CPU time (s) Wall time (s) GFlops 7660 --------------- ------------------- ------------------------------ ------------------- 7661Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 7662dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.26E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 7663dft: gues 1 1 1 3.10E-2 3.25E-2 3.40E-2 3.37E-2 3.37E-2 3.37E-2 3.37E-2 0.0 0.0 0.0 7664dft: xc 5 5 5 0.12 0.12 0.12 0.12 0.12 0.12 2.48E-2 0.0 0.0 0.0 7665dft:xcrho 30 47 60 1.00E-2 1.25E-2 1.60E-2 1.44E-2 1.49E-2 1.60E-2 2.67E-4 0.0 0.0 0.0 7666dft:tabcd 30 47 60 2.10E-2 2.20E-2 2.30E-2 1.93E-2 2.06E-2 2.21E-2 3.68E-4 0.0 0.0 0.0 7667dft:ebf 30 47 60 1.50E-2 1.87E-2 2.40E-2 1.70E-2 1.87E-2 2.31E-2 3.84E-4 0.0 0.0 0.0 7668dft:excf 30 47 60 5.00E-3 6.75E-3 8.00E-3 6.04E-3 6.22E-3 6.53E-3 1.09E-4 0.0 0.0 0.0 7669dft:diag 6 6 6 0.0 0.0 0.0 4.02E-4 4.03E-4 4.03E-4 6.72E-5 0.0 0.0 0.0 7670dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.84E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 7671dft:bld12 5 5 5 2.00E-3 2.00E-3 2.00E-3 5.14E-4 5.15E-4 5.16E-4 1.03E-4 0.0 0.0 0.0 7672dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 1.79E-3 1.79E-3 1.79E-3 3.58E-4 0.0 0.0 0.0 7673dft:fockb 5 5 5 0.12 0.12 0.12 0.12 0.12 0.12 2.49E-2 0.0 0.0 0.0 7674dft:dgemm 41 41 41 0.0 5.00E-4 1.00E-3 1.10E-3 1.15E-3 1.16E-3 2.83E-5 0.0 0.0 0.0 7675dft:scfen 1 1 1 9.99E-4 2.00E-3 3.00E-3 3.61E-3 3.61E-3 3.61E-3 3.61E-3 0.0 0.0 0.0 7676dft:scf 1 1 1 0.16 0.16 0.16 0.17 0.17 0.17 0.17 0.0 0.0 0.0 7677dft:total 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 7678 7679 The average no. of pstat calls per process was 2.69D+02 7680 with a timing overhead of 1.08D-04s 7681 7682 7683 Task times cpu: 0.2s wall: 0.2s 7684 7685 7686 NWChem Input Module 7687 ------------------- 7688 7689 7690 7691 NWChem DFT Module 7692 ----------------- 7693 7694 7695 7696 7697 Summary of "ao basis" -> "ao basis" (cartesian) 7698 ------------------------------------------------------------------------------ 7699 Tag Description Shells Functions and Types 7700 ---------------- ------------------------------ ------ --------------------- 7701 Ar user specified 8 19 4s3p1d 7702 7703 7704 Caching 1-el integrals 7705 7706 General Information 7707 ------------------- 7708 SCF calculation type: DFT 7709 Wavefunction type: closed shell. 7710 No. of atoms : 1 7711 No. of electrons : 18 7712 Alpha electrons : 9 7713 Beta electrons : 9 7714 Charge : 0 7715 Spin multiplicity: 1 7716 Use of symmetry is: off; symmetry adaption is: off 7717 Maximum number of iterations: 30 7718 AO basis - number of functions: 19 7719 number of shells: 8 7720 Convergence on energy requested: 1.00D-06 7721 Convergence on density requested: 1.00D-05 7722 Convergence on gradient requested: 5.00D-04 7723 7724 XC Information 7725 -------------- 7726 Slater Exchange Functional 1.000 local 7727 VWN V Correlation Functional 1.000 local 7728 7729 Grid Information 7730 ---------------- 7731 Grid used for XC integration: medium 7732 Radial quadrature: Mura-Knowles 7733 Angular quadrature: Lebedev. 7734 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 7735 --- ---------- --------- --------- --------- 7736 Ar 1.00 88 4.0 590 7737 Grid pruning is: on 7738 Number of quadrature shells: 88 7739 Spatial weights used: Erf1 7740 7741 Convergence Information 7742 ----------------------- 7743 Convergence aids based upon iterative change in 7744 total energy or number of iterations. 7745 Levelshifting, if invoked, occurs when the 7746 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 7747 DIIS, if invoked, will attempt to extrapolate 7748 using up to (NFOCK): 10 stored Fock matrices. 7749 7750 Damping( 0%) Levelshifting(0.5) DIIS 7751 --------------- ------------------- --------------- 7752 dE on: start ASAP start 7753 dE off: 2 iters 30 iters 30 iters 7754 7755 7756 Screening Tolerance Information 7757 ------------------------------- 7758 Density screening/tol_rho: 1.00D-10 7759 AO Gaussian exp screening on grid/accAOfunc: 14 7760 CD Gaussian exp screening on grid/accCDfunc: 20 7761 XC Gaussian exp screening on grid/accXCfunc: 20 7762 Schwarz screening/accCoul: 1.00D-08 7763 7764 ================================== 7765 === Current Density Functional === 7766 ================================== 7767 7768 1.00000000 PKZB Exchange (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) 7769 7770 Superposition of Atomic Density Guess 7771 ------------------------------------- 7772 7773 Sum of atomic energies: -526.71772032 7774 7775 Non-variational initial energy 7776 ------------------------------ 7777 7778 Total energy = -526.717720 7779 1-e energy = -727.986939 7780 2-e energy = 201.269218 7781 HOMO = -0.592639 7782 LUMO = 0.610043 7783 7784 Time after variat. SCF: 3.4 7785 Time prior to 1st pass: 3.4 7786 7787 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 7788 Record size in doubles = 12289 No. of grid_pts per rec = 3070 7789 Max. records in memory = 6 Max. recs in file = 253312716 7790 7791 7792 Memory utilization after 1st SCF pass: 7793 Heap Space remaining (MW): 13.03 13031073 7794 Stack Space remaining (MW): 13.11 13107002 7795 7796 convergence iter energy DeltaE RMS-Dens Diis-err time 7797 ---------------- ----- ----------------- --------- --------- --------- ------ 7798 d= 0,ls=0.0,diis 1 -526.2002639344 -5.26D+02 6.90D-03 1.43D-01 3.4 7799 d= 0,ls=0.0,diis 2 -526.2025142745 -2.25D-03 2.80D-03 1.66D-03 3.4 7800 d= 0,ls=0.0,diis 3 -526.2025675082 -5.32D-05 1.25D-03 5.28D-04 3.5 7801 d= 0,ls=0.0,diis 4 -526.2026348913 -6.74D-05 7.08D-05 1.82D-06 3.5 7802 d= 0,ls=0.0,diis 5 -526.2026351430 -2.52D-07 1.23D-07 5.53D-12 3.5 7803 7804 7805 Total DFT energy = -526.202635142981 7806 One electron energy = -727.793922581618 7807 Coulomb energy = 231.142596611275 7808 Exchange-Corr. energy = -29.551309172638 7809 Nuclear repulsion energy = 0.000000000000 7810 7811 Numeric. integr. density = 18.000000119787 7812 7813 Total iterative time = 0.1s 7814 7815 7816 7817 DFT Final Molecular Orbital Analysis 7818 ------------------------------------ 7819 7820 Vector 1 Occ=2.000000D+00 E=-1.141441D+02 7821 MO Center= 2.9D-18, -6.7D-19, -7.0D-18, r^2= 2.8D-03 7822 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7823 ----- ------------ --------------- ----- ------------ --------------- 7824 1 0.996255 1 Ar s 7825 7826 Vector 2 Occ=2.000000D+00 E=-1.080001D+01 7827 MO Center= 4.2D-17, 2.2D-17, 1.1D-16, r^2= 5.7D-02 7828 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7829 ----- ------------ --------------- ----- ------------ --------------- 7830 2 1.046345 1 Ar s 1 -0.311433 1 Ar s 7831 7832 Vector 3 Occ=2.000000D+00 E=-8.392244D+00 7833 MO Center= -6.0D-17, -1.0D-17, 1.4D-17, r^2= 5.0D-02 7834 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7835 ----- ------------ --------------- ----- ------------ --------------- 7836 5 0.895060 1 Ar px 6 0.350324 1 Ar py 7837 7 0.258415 1 Ar pz 7838 7839 Vector 4 Occ=2.000000D+00 E=-8.392244D+00 7840 MO Center= 9.7D-18, 3.5D-17, -6.7D-17, r^2= 5.0D-02 7841 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7842 ----- ------------ --------------- ----- ------------ --------------- 7843 7 0.917562 1 Ar pz 6 -0.365937 1 Ar py 7844 7845 Vector 5 Occ=2.000000D+00 E=-8.392244D+00 7846 MO Center= 1.2D-17, 2.1D-17, -1.6D-17, r^2= 5.0D-02 7847 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7848 ----- ------------ --------------- ----- ------------ --------------- 7849 6 0.856738 1 Ar py 5 -0.417969 1 Ar px 7850 7 0.286250 1 Ar pz 7851 7852 Vector 6 Occ=2.000000D+00 E=-8.442300D-01 7853 MO Center= -2.2D-16, -1.0D-16, -6.3D-17, r^2= 6.5D-01 7854 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7855 ----- ------------ --------------- ----- ------------ --------------- 7856 3 0.632181 1 Ar s 4 0.453981 1 Ar s 7857 2 0.396409 1 Ar s 7858 7859 Vector 7 Occ=2.000000D+00 E=-3.348404D-01 7860 MO Center= -1.3D-16, 1.3D-16, 2.1D-18, r^2= 9.4D-01 7861 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7862 ----- ------------ --------------- ----- ------------ --------------- 7863 10 0.740650 1 Ar pz 13 0.313093 1 Ar pz 7864 7 -0.291117 1 Ar pz 8 0.285329 1 Ar px 7865 9 0.152442 1 Ar py 7866 7867 Vector 8 Occ=2.000000D+00 E=-3.348404D-01 7868 MO Center= -1.0D-16, 3.6D-17, 1.6D-16, r^2= 9.4D-01 7869 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7870 ----- ------------ --------------- ----- ------------ --------------- 7871 8 0.710475 1 Ar px 10 -0.318365 1 Ar pz 7872 11 0.300337 1 Ar px 5 -0.279256 1 Ar px 7873 9 0.216988 1 Ar py 7874 7875 Vector 9 Occ=2.000000D+00 E=-3.348404D-01 7876 MO Center= 4.8D-17, -5.5D-17, 3.1D-16, r^2= 9.4D-01 7877 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7878 ----- ------------ --------------- ----- ------------ --------------- 7879 9 0.763474 1 Ar py 12 0.322741 1 Ar py 7880 6 -0.300088 1 Ar py 8 -0.258897 1 Ar px 7881 7882 Vector 10 Occ=0.000000D+00 E= 4.471009D-01 7883 MO Center= -6.4D-16, -4.6D-17, -3.5D-16, r^2= 2.5D+00 7884 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7885 ----- ------------ --------------- ----- ------------ --------------- 7886 11 1.155722 1 Ar px 8 -1.020818 1 Ar px 7887 13 0.355165 1 Ar pz 10 -0.313707 1 Ar pz 7888 5 0.287274 1 Ar px 7889 7890 Vector 11 Occ=0.000000D+00 E= 4.471009D-01 7891 MO Center= 6.2D-16, 5.5D-16, -2.4D-15, r^2= 2.5D+00 7892 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7893 ----- ------------ --------------- ----- ------------ --------------- 7894 13 1.124589 1 Ar pz 10 -0.993318 1 Ar pz 7895 11 -0.351368 1 Ar px 8 0.310353 1 Ar px 7896 7 0.279535 1 Ar pz 12 -0.272536 1 Ar py 7897 9 0.240723 1 Ar py 7898 7899 Vector 12 Occ=0.000000D+00 E= 4.471009D-01 7900 MO Center= 1.4D-16, -1.7D-15, -5.0D-16, r^2= 2.5D+00 7901 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7902 ----- ------------ --------------- ----- ------------ --------------- 7903 12 1.177948 1 Ar py 9 -1.040449 1 Ar py 7904 6 0.292798 1 Ar py 13 0.267568 1 Ar pz 7905 10 -0.236336 1 Ar pz 7906 7907 Vector 13 Occ=0.000000D+00 E= 5.540438D-01 7908 MO Center= -1.8D-16, 1.2D-15, 2.8D-15, r^2= 1.7D+00 7909 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7910 ----- ------------ --------------- ----- ------------ --------------- 7911 4 1.955850 1 Ar s 3 -1.334630 1 Ar s 7912 14 -0.255605 1 Ar dxx 17 -0.255605 1 Ar dyy 7913 19 -0.255605 1 Ar dzz 7914 7915 Vector 14 Occ=0.000000D+00 E= 9.032926D-01 7916 MO Center= 9.5D-17, -7.0D-17, -2.0D-17, r^2= 5.8D-01 7917 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7918 ----- ------------ --------------- ----- ------------ --------------- 7919 14 0.987874 1 Ar dxx 17 -0.616927 1 Ar dyy 7920 19 -0.370947 1 Ar dzz 7921 7922 Vector 15 Occ=0.000000D+00 E= 9.032926D-01 7923 MO Center= -3.6D-17, -8.4D-17, -7.8D-17, r^2= 5.8D-01 7924 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7925 ----- ------------ --------------- ----- ------------ --------------- 7926 19 0.927548 1 Ar dzz 17 -0.782825 1 Ar dyy 7927 7928 Vector 16 Occ=0.000000D+00 E= 9.032926D-01 7929 MO Center= -1.6D-16, 1.7D-16, 1.6D-18, r^2= 5.8D-01 7930 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7931 ----- ------------ --------------- ----- ------------ --------------- 7932 15 1.659155 1 Ar dxy 18 0.361922 1 Ar dyz 7933 16 0.339401 1 Ar dxz 7934 7935 Vector 17 Occ=0.000000D+00 E= 9.032926D-01 7936 MO Center= 4.3D-16, -3.8D-17, -1.3D-16, r^2= 5.8D-01 7937 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7938 ----- ------------ --------------- ----- ------------ --------------- 7939 16 1.688727 1 Ar dxz 15 -0.297043 1 Ar dxy 7940 18 -0.229469 1 Ar dyz 7941 7942 Vector 18 Occ=0.000000D+00 E= 9.032926D-01 7943 MO Center= 1.5D-17, -1.1D-16, -1.8D-17, r^2= 5.8D-01 7944 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7945 ----- ------------ --------------- ----- ------------ --------------- 7946 18 1.673676 1 Ar dyz 15 -0.396701 1 Ar dxy 7947 16 0.161789 1 Ar dxz 7948 7949 Vector 19 Occ=0.000000D+00 E= 4.243357D+00 7950 MO Center= -5.2D-17, -7.3D-17, 3.4D-17, r^2= 6.5D-01 7951 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7952 ----- ------------ --------------- ----- ------------ --------------- 7953 3 3.829052 1 Ar s 14 -2.025003 1 Ar dxx 7954 17 -2.025003 1 Ar dyy 19 -2.025003 1 Ar dzz 7955 4 0.917494 1 Ar s 2 0.679799 1 Ar s 7956 1 -0.197368 1 Ar s 7957 7958 ----------------------- 7959 Performance information 7960 ----------------------- 7961 7962 Timer overhead = 5.00D-07 seconds/call 7963 7964 Nr. of calls CPU time (s) Wall time (s) GFlops 7965 --------------- ------------------- ------------------------------ ------------------- 7966Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 7967dft: 1-e 5 5 5 0.0 0.0 0.0 2.27E-4 2.28E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 7968dft: gues 1 1 1 3.30E-2 3.32E-2 3.40E-2 3.33E-2 3.33E-2 3.33E-2 3.33E-2 0.0 0.0 0.0 7969dft: xc 5 5 5 0.14 0.14 0.15 0.15 0.15 0.15 2.95E-2 0.0 0.0 0.0 7970dft:xcrho 35 47 60 3.20E-2 3.42E-2 3.60E-2 3.40E-2 3.52E-2 3.69E-2 6.16E-4 0.0 0.0 0.0 7971dft:tabcd 35 47 60 2.20E-2 2.47E-2 2.70E-2 2.19E-2 2.32E-2 2.47E-2 4.11E-4 0.0 0.0 0.0 7972dft:ebf 35 47 60 1.70E-2 1.95E-2 2.20E-2 1.67E-2 1.89E-2 2.19E-2 3.65E-4 0.0 0.0 0.0 7973dft:excf 35 47 60 9.00E-3 9.50E-3 1.00E-2 8.39E-3 8.80E-3 9.21E-3 1.54E-4 0.0 0.0 0.0 7974dft:diag 6 6 6 0.0 0.0 0.0 4.01E-4 4.02E-4 4.04E-4 6.73E-5 0.0 0.0 0.0 7975dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.76E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 7976dft:bld12 5 5 5 0.0 0.0 0.0 4.98E-4 5.00E-4 5.00E-4 1.00E-4 0.0 0.0 0.0 7977dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.76E-3 1.76E-3 1.76E-3 3.52E-4 0.0 0.0 0.0 7978dft:fockb 5 5 5 0.14 0.14 0.15 0.15 0.15 0.15 2.96E-2 0.0 0.0 0.0 7979dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.11E-3 1.14E-3 1.16E-3 2.83E-5 0.0 0.0 0.0 7980dft:scfen 1 1 1 0.0 2.00E-3 4.00E-3 3.60E-3 3.60E-3 3.60E-3 3.60E-3 0.0 0.0 0.0 7981dft:scf 1 1 1 0.18 0.18 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 7982dft:total 1 1 1 0.19 0.20 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 7983 7984 The average no. of pstat calls per process was 2.69D+02 7985 with a timing overhead of 1.34D-04s 7986 7987 7988 Task times cpu: 0.2s wall: 0.2s 7989 7990 7991 NWChem Input Module 7992 ------------------- 7993 7994 7995 7996 NWChem DFT Module 7997 ----------------- 7998 7999 8000 8001 8002 Summary of "ao basis" -> "ao basis" (cartesian) 8003 ------------------------------------------------------------------------------ 8004 Tag Description Shells Functions and Types 8005 ---------------- ------------------------------ ------ --------------------- 8006 Ar user specified 8 19 4s3p1d 8007 8008 8009 Caching 1-el integrals 8010 8011 General Information 8012 ------------------- 8013 SCF calculation type: DFT 8014 Wavefunction type: closed shell. 8015 No. of atoms : 1 8016 No. of electrons : 18 8017 Alpha electrons : 9 8018 Beta electrons : 9 8019 Charge : 0 8020 Spin multiplicity: 1 8021 Use of symmetry is: off; symmetry adaption is: off 8022 Maximum number of iterations: 30 8023 AO basis - number of functions: 19 8024 number of shells: 8 8025 Convergence on energy requested: 1.00D-06 8026 Convergence on density requested: 1.00D-05 8027 Convergence on gradient requested: 5.00D-04 8028 8029 XC Information 8030 -------------- 8031 Slater Exchange Functional 1.000 local 8032 VWN V Correlation Functional 1.000 local 8033 8034 Grid Information 8035 ---------------- 8036 Grid used for XC integration: medium 8037 Radial quadrature: Mura-Knowles 8038 Angular quadrature: Lebedev. 8039 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 8040 --- ---------- --------- --------- --------- 8041 Ar 1.00 88 4.0 590 8042 Grid pruning is: on 8043 Number of quadrature shells: 88 8044 Spatial weights used: Erf1 8045 8046 Convergence Information 8047 ----------------------- 8048 Convergence aids based upon iterative change in 8049 total energy or number of iterations. 8050 Levelshifting, if invoked, occurs when the 8051 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8052 DIIS, if invoked, will attempt to extrapolate 8053 using up to (NFOCK): 10 stored Fock matrices. 8054 8055 Damping( 0%) Levelshifting(0.5) DIIS 8056 --------------- ------------------- --------------- 8057 dE on: start ASAP start 8058 dE off: 2 iters 30 iters 30 iters 8059 8060 8061 Screening Tolerance Information 8062 ------------------------------- 8063 Density screening/tol_rho: 1.00D-10 8064 AO Gaussian exp screening on grid/accAOfunc: 14 8065 CD Gaussian exp screening on grid/accCDfunc: 20 8066 XC Gaussian exp screening on grid/accXCfunc: 20 8067 Schwarz screening/accCoul: 1.00D-08 8068 8069 ================================== 8070 === Current Density Functional === 8071 ================================== 8072 8073 1.00000000 TPSS Exchange (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) 8074 8075 Superposition of Atomic Density Guess 8076 ------------------------------------- 8077 8078 Sum of atomic energies: -526.71772032 8079 8080 Non-variational initial energy 8081 ------------------------------ 8082 8083 Total energy = -526.717720 8084 1-e energy = -727.986939 8085 2-e energy = 201.269218 8086 HOMO = -0.592639 8087 LUMO = 0.610043 8088 8089 Time after variat. SCF: 3.6 8090 Time prior to 1st pass: 3.6 8091 8092 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 8093 Record size in doubles = 12289 No. of grid_pts per rec = 3070 8094 Max. records in memory = 6 Max. recs in file = 253312716 8095 8096 8097 Memory utilization after 1st SCF pass: 8098 Heap Space remaining (MW): 13.03 13031073 8099 Stack Space remaining (MW): 13.11 13107002 8100 8101 convergence iter energy DeltaE RMS-Dens Diis-err time 8102 ---------------- ----- ----------------- --------- --------- --------- ------ 8103 d= 0,ls=0.0,diis 1 -526.7752133868 -5.27D+02 5.76D-03 1.25D-01 3.6 8104 d= 0,ls=0.0,diis 2 -526.7776331934 -2.42D-03 2.12D-03 1.12D-03 3.6 8105 d= 0,ls=0.0,diis 3 -526.7776635358 -3.03D-05 9.65D-04 3.01D-04 3.7 8106 d= 0,ls=0.0,diis 4 -526.7777014018 -3.79D-05 7.93D-05 2.30D-06 3.7 8107 d= 0,ls=0.0,diis 5 -526.7777017134 -3.12D-07 1.76D-08 1.64D-13 3.7 8108 8109 8110 Total DFT energy = -526.777701713386 8111 One electron energy = -727.847386316847 8112 Coulomb energy = 231.200149073322 8113 Exchange-Corr. energy = -30.130464469862 8114 Nuclear repulsion energy = 0.000000000000 8115 8116 Numeric. integr. density = 18.000000119718 8117 8118 Total iterative time = 0.2s 8119 8120 8121 8122 DFT Final Molecular Orbital Analysis 8123 ------------------------------------ 8124 8125 Vector 1 Occ=2.000000D+00 E=-1.145417D+02 8126 MO Center= 3.0D-18, -1.1D-18, -2.1D-18, r^2= 2.8D-03 8127 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8128 ----- ------------ --------------- ----- ------------ --------------- 8129 1 0.996452 1 Ar s 8130 8131 Vector 2 Occ=2.000000D+00 E=-1.086204D+01 8132 MO Center= -3.8D-17, -7.5D-17, 4.5D-17, r^2= 5.7D-02 8133 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8134 ----- ------------ --------------- ----- ------------ --------------- 8135 2 1.046255 1 Ar s 1 -0.310981 1 Ar s 8136 8137 Vector 3 Occ=2.000000D+00 E=-8.438005D+00 8138 MO Center= 5.1D-17, 4.4D-17, -7.2D-17, r^2= 5.0D-02 8139 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8140 ----- ------------ --------------- ----- ------------ --------------- 8141 7 0.788387 1 Ar pz 5 -0.456763 1 Ar px 8142 6 -0.400141 1 Ar py 8143 8144 Vector 4 Occ=2.000000D+00 E=-8.438005D+00 8145 MO Center= 3.4D-17, 2.9D-17, 5.4D-17, r^2= 5.0D-02 8146 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8147 ----- ------------ --------------- ----- ------------ --------------- 8148 5 0.780233 1 Ar px 7 0.571270 1 Ar pz 8149 6 0.234918 1 Ar py 8150 8151 Vector 5 Occ=2.000000D+00 E=-8.438005D+00 8152 MO Center= -3.8D-18, 2.0D-17, 1.3D-17, r^2= 5.0D-02 8153 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8154 ----- ------------ --------------- ----- ------------ --------------- 8155 6 0.880341 1 Ar py 5 -0.415817 1 Ar px 8156 7 0.205903 1 Ar pz 8157 8158 Vector 6 Occ=2.000000D+00 E=-8.601854D-01 8159 MO Center= -8.8D-17, -2.7D-16, -3.7D-16, r^2= 6.5D-01 8160 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8161 ----- ------------ --------------- ----- ------------ --------------- 8162 3 0.646007 1 Ar s 4 0.454617 1 Ar s 8163 2 0.398818 1 Ar s 8164 8165 Vector 7 Occ=2.000000D+00 E=-3.445095D-01 8166 MO Center= -1.2D-16, -2.3D-16, -3.8D-17, r^2= 9.4D-01 8167 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8168 ----- ------------ --------------- ----- ------------ --------------- 8169 9 0.630064 1 Ar py 10 -0.505212 1 Ar pz 8170 12 0.266240 1 Ar py 6 -0.247912 1 Ar py 8171 13 -0.213482 1 Ar pz 7 0.198787 1 Ar pz 8172 8173 Vector 8 Occ=2.000000D+00 E=-3.445095D-01 8174 MO Center= 1.7D-16, 6.1D-16, 5.3D-16, r^2= 9.4D-01 8175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8176 ----- ------------ --------------- ----- ------------ --------------- 8177 10 0.613305 1 Ar pz 9 0.500499 1 Ar py 8178 13 0.259158 1 Ar pz 7 -0.241318 1 Ar pz 8179 12 0.211491 1 Ar py 6 -0.196932 1 Ar py 8180 8 0.163429 1 Ar px 8181 8182 Vector 9 Occ=2.000000D+00 E=-3.445095D-01 8183 MO Center= 4.3D-16, -1.1D-16, -2.2D-16, r^2= 9.4D-01 8184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8185 ----- ------------ --------------- ----- ------------ --------------- 8186 8 0.790892 1 Ar px 11 0.334199 1 Ar px 8187 5 -0.311194 1 Ar px 8188 8189 Vector 10 Occ=0.000000D+00 E= 4.332581D-01 8190 MO Center= -5.6D-16, -2.0D-15, -3.8D-16, r^2= 2.5D+00 8191 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8192 ----- ------------ --------------- ----- ------------ --------------- 8193 12 1.163436 1 Ar py 9 -1.027540 1 Ar py 8194 6 0.289349 1 Ar py 11 0.275447 1 Ar px 8195 8 -0.243273 1 Ar px 13 0.181791 1 Ar pz 8196 10 -0.160556 1 Ar pz 8197 8198 Vector 11 Occ=0.000000D+00 E= 4.332581D-01 8199 MO Center= -1.6D-15, 4.0D-16, -4.6D-16, r^2= 2.5D+00 8200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8201 ----- ------------ --------------- ----- ------------ --------------- 8202 11 1.145257 1 Ar px 8 -1.011484 1 Ar px 8203 12 -0.308106 1 Ar py 5 0.284828 1 Ar px 8204 9 0.272117 1 Ar py 13 0.236558 1 Ar pz 8205 10 -0.208927 1 Ar pz 8206 8207 Vector 12 Occ=0.000000D+00 E= 4.332581D-01 8208 MO Center= -1.0D-16, -3.0D-17, -1.7D-17, r^2= 2.5D+00 8209 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8210 ----- ------------ --------------- ----- ------------ --------------- 8211 13 1.171962 1 Ar pz 10 -1.035070 1 Ar pz 8212 7 0.291469 1 Ar pz 11 -0.273894 1 Ar px 8213 8 0.241902 1 Ar px 8214 8215 Vector 13 Occ=0.000000D+00 E= 5.434577D-01 8216 MO Center= 1.9D-15, 1.5D-15, 4.2D-16, r^2= 1.7D+00 8217 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8218 ----- ------------ --------------- ----- ------------ --------------- 8219 4 1.958289 1 Ar s 3 -1.325903 1 Ar s 8220 14 -0.259814 1 Ar dxx 17 -0.259814 1 Ar dyy 8221 19 -0.259814 1 Ar dzz 8222 8223 Vector 14 Occ=0.000000D+00 E= 9.152227D-01 8224 MO Center= -1.0D-17, 8.6D-17, 3.8D-17, r^2= 5.8D-01 8225 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8226 ----- ------------ --------------- ----- ------------ --------------- 8227 19 0.946540 1 Ar dzz 17 -0.748849 1 Ar dyy 8228 14 -0.197692 1 Ar dxx 8229 8230 Vector 15 Occ=0.000000D+00 E= 9.152227D-01 8231 MO Center= 1.3D-16, -1.3D-16, -1.4D-16, r^2= 5.8D-01 8232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8233 ----- ------------ --------------- ----- ------------ --------------- 8234 14 0.979335 1 Ar dxx 17 -0.659052 1 Ar dyy 8235 19 -0.320282 1 Ar dzz 8236 8237 Vector 16 Occ=0.000000D+00 E= 9.152227D-01 8238 MO Center= 2.4D-16, 1.7D-16, -7.1D-17, r^2= 5.8D-01 8239 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8240 ----- ------------ --------------- ----- ------------ --------------- 8241 15 1.668399 1 Ar dxy 16 -0.363570 1 Ar dxz 8242 18 -0.270315 1 Ar dyz 8243 8244 Vector 17 Occ=0.000000D+00 E= 9.152227D-01 8245 MO Center= 1.5D-16, 6.8D-17, 1.5D-16, r^2= 5.8D-01 8246 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8247 ----- ------------ --------------- ----- ------------ --------------- 8248 18 1.340196 1 Ar dyz 16 1.006455 1 Ar dxz 8249 15 0.433335 1 Ar dxy 8250 8251 Vector 18 Occ=0.000000D+00 E= 9.152227D-01 8252 MO Center= 3.0D-16, -2.3D-16, 1.7D-16, r^2= 5.8D-01 8253 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8254 ----- ------------ --------------- ----- ------------ --------------- 8255 16 1.360943 1 Ar dxz 18 -1.063372 1 Ar dyz 8256 8257 Vector 19 Occ=0.000000D+00 E= 4.246202D+00 8258 MO Center= 2.5D-17, 1.6D-17, 6.3D-17, r^2= 6.5D-01 8259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8260 ----- ------------ --------------- ----- ------------ --------------- 8261 3 3.829780 1 Ar s 14 -2.024491 1 Ar dxx 8262 17 -2.024491 1 Ar dyy 19 -2.024491 1 Ar dzz 8263 4 0.911961 1 Ar s 2 0.678547 1 Ar s 8264 1 -0.197002 1 Ar s 8265 8266 ----------------------- 8267 Performance information 8268 ----------------------- 8269 8270 Timer overhead = 3.00D-07 seconds/call 8271 8272 Nr. of calls CPU time (s) Wall time (s) GFlops 8273 --------------- ------------------- ------------------------------ ------------------- 8274Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 8275dft: 1-e 5 5 5 0.0 0.0 0.0 2.26E-4 2.28E-4 2.30E-4 4.60E-5 0.0 0.0 0.0 8276dft: gues 1 1 1 3.10E-2 3.27E-2 3.40E-2 3.35E-2 3.35E-2 3.35E-2 3.35E-2 0.0 0.0 0.0 8277dft: xc 5 5 5 0.15 0.15 0.15 0.15 0.15 0.15 3.09E-2 0.0 0.0 0.0 8278dft:xcrho 40 47 55 3.30E-2 3.45E-2 3.60E-2 3.37E-2 3.48E-2 3.55E-2 6.46E-4 0.0 0.0 0.0 8279dft:tabcd 40 47 55 1.90E-2 2.05E-2 2.20E-2 2.20E-2 2.27E-2 2.38E-2 4.33E-4 0.0 0.0 0.0 8280dft:ebf 40 47 55 1.80E-2 2.00E-2 2.50E-2 1.71E-2 1.89E-2 2.36E-2 4.30E-4 0.0 0.0 0.0 8281dft:excf 40 47 55 1.40E-2 1.47E-2 1.60E-2 1.30E-2 1.36E-2 1.42E-2 2.59E-4 0.0 0.0 0.0 8282dft:diag 6 6 6 0.0 0.0 0.0 4.03E-4 4.04E-4 4.05E-4 6.75E-5 0.0 0.0 0.0 8283dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.80E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 8284dft:bld12 5 5 5 1.00E-3 1.75E-3 2.00E-3 5.04E-4 5.05E-4 5.06E-4 1.01E-4 0.0 0.0 0.0 8285dft:diis 5 5 5 1.00E-3 2.50E-3 3.00E-3 1.78E-3 1.78E-3 1.78E-3 3.56E-4 0.0 0.0 0.0 8286dft:fockb 5 5 5 0.15 0.15 0.15 0.15 0.15 0.15 3.10E-2 0.0 0.0 0.0 8287dft:dgemm 41 41 41 0.0 9.99E-4 2.00E-3 1.10E-3 1.14E-3 1.15E-3 2.82E-5 0.0 0.0 0.0 8288dft:scfen 1 1 1 0.0 1.75E-3 3.00E-3 3.65E-3 3.65E-3 3.65E-3 3.65E-3 0.0 0.0 0.0 8289dft:scf 1 1 1 0.19 0.19 0.19 0.20 0.20 0.20 0.20 0.0 0.0 0.0 8290dft:total 1 1 1 0.20 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 8291 8292 The average no. of pstat calls per process was 2.69D+02 8293 with a timing overhead of 8.07D-05s 8294 8295 8296 Task times cpu: 0.2s wall: 0.2s 8297 8298 8299 NWChem Input Module 8300 ------------------- 8301 8302 8303 8304 NWChem DFT Module 8305 ----------------- 8306 8307 8308 8309 8310 Summary of "ao basis" -> "ao basis" (cartesian) 8311 ------------------------------------------------------------------------------ 8312 Tag Description Shells Functions and Types 8313 ---------------- ------------------------------ ------ --------------------- 8314 Ar user specified 8 19 4s3p1d 8315 8316 8317 Caching 1-el integrals 8318 8319 General Information 8320 ------------------- 8321 SCF calculation type: DFT 8322 Wavefunction type: closed shell. 8323 No. of atoms : 1 8324 No. of electrons : 18 8325 Alpha electrons : 9 8326 Beta electrons : 9 8327 Charge : 0 8328 Spin multiplicity: 1 8329 Use of symmetry is: off; symmetry adaption is: off 8330 Maximum number of iterations: 30 8331 AO basis - number of functions: 19 8332 number of shells: 8 8333 Convergence on energy requested: 1.00D-06 8334 Convergence on density requested: 1.00D-05 8335 Convergence on gradient requested: 5.00D-04 8336 8337 XC Information 8338 -------------- 8339 Slater Exchange Functional 1.000 local 8340 VWN V Correlation Functional 1.000 local 8341 8342 Grid Information 8343 ---------------- 8344 Grid used for XC integration: medium 8345 Radial quadrature: Mura-Knowles 8346 Angular quadrature: Lebedev. 8347 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 8348 --- ---------- --------- --------- --------- 8349 Ar 1.00 88 4.0 590 8350 Grid pruning is: on 8351 Number of quadrature shells: 88 8352 Spatial weights used: Erf1 8353 8354 Convergence Information 8355 ----------------------- 8356 Convergence aids based upon iterative change in 8357 total energy or number of iterations. 8358 Levelshifting, if invoked, occurs when the 8359 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8360 DIIS, if invoked, will attempt to extrapolate 8361 using up to (NFOCK): 10 stored Fock matrices. 8362 8363 Damping( 0%) Levelshifting(0.5) DIIS 8364 --------------- ------------------- --------------- 8365 dE on: start ASAP start 8366 dE off: 2 iters 30 iters 30 iters 8367 8368 8369 Screening Tolerance Information 8370 ------------------------------- 8371 Density screening/tol_rho: 1.00D-10 8372 AO Gaussian exp screening on grid/accAOfunc: 14 8373 CD Gaussian exp screening on grid/accCDfunc: 20 8374 XC Gaussian exp screening on grid/accXCfunc: 20 8375 Schwarz screening/accCoul: 1.00D-08 8376 8377 ================================== 8378 === Current Density Functional === 8379 ================================== 8380 8381 1.00000000 M05 Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 8382 8383 Superposition of Atomic Density Guess 8384 ------------------------------------- 8385 8386 Sum of atomic energies: -526.71772032 8387 8388 Non-variational initial energy 8389 ------------------------------ 8390 8391 Total energy = -526.717720 8392 1-e energy = -727.986939 8393 2-e energy = 201.269218 8394 HOMO = -0.592639 8395 LUMO = 0.610043 8396 8397 Time after variat. SCF: 3.8 8398 Time prior to 1st pass: 3.8 8399 8400 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 8401 Record size in doubles = 12289 No. of grid_pts per rec = 3070 8402 Max. records in memory = 6 Max. recs in file = 253312716 8403 8404 8405 Memory utilization after 1st SCF pass: 8406 Heap Space remaining (MW): 13.03 13031073 8407 Stack Space remaining (MW): 13.11 13107002 8408 8409 convergence iter energy DeltaE RMS-Dens Diis-err time 8410 ---------------- ----- ----------------- --------- --------- --------- ------ 8411 d= 0,ls=0.0,diis 1 -526.6889913371 -5.27D+02 7.78D-03 2.28D-01 3.8 8412 d= 0,ls=0.0,diis 2 -526.6937757970 -4.78D-03 8.41D-04 1.20D-03 3.8 8413 d= 0,ls=0.0,diis 3 -526.6937978210 -2.20D-05 3.98D-04 3.89D-05 3.9 8414 d= 0,ls=0.0,diis 4 -526.6938022465 -4.43D-06 8.52D-05 2.56D-06 3.9 8415 d= 0,ls=0.0,diis 5 -526.6938025954 -3.49D-07 1.58D-06 8.70D-10 3.9 8416 8417 8418 Total DFT energy = -526.693802595409 8419 One electron energy = -727.910610807418 8420 Coulomb energy = 231.262688851803 8421 Exchange-Corr. energy = -30.045880639793 8422 Nuclear repulsion energy = 0.000000000000 8423 8424 Numeric. integr. density = 18.000000118936 8425 8426 Total iterative time = 0.2s 8427 8428 8429 8430 DFT Final Molecular Orbital Analysis 8431 ------------------------------------ 8432 8433 Vector 1 Occ=2.000000D+00 E=-1.138377D+02 8434 MO Center= 2.5D-18, -2.4D-18, -5.2D-18, r^2= 2.8D-03 8435 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8436 ----- ------------ --------------- ----- ------------ --------------- 8437 1 0.996479 1 Ar s 8438 8439 Vector 2 Occ=2.000000D+00 E=-1.074971D+01 8440 MO Center= 9.5D-17, 9.2D-17, 3.0D-16, r^2= 5.8D-02 8441 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8442 ----- ------------ --------------- ----- ------------ --------------- 8443 2 1.044177 1 Ar s 1 -0.310227 1 Ar s 8444 8445 Vector 3 Occ=2.000000D+00 E=-8.350268D+00 8446 MO Center= 7.0D-17, 2.6D-17, -9.8D-17, r^2= 5.0D-02 8447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8448 ----- ------------ --------------- ----- ------------ --------------- 8449 7 0.781328 1 Ar pz 5 -0.608491 1 Ar px 8450 8451 Vector 4 Occ=2.000000D+00 E=-8.350268D+00 8452 MO Center= -5.1D-17, 5.3D-17, -2.6D-17, r^2= 5.0D-02 8453 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8454 ----- ------------ --------------- ----- ------------ --------------- 8455 6 0.749940 1 Ar py 5 -0.554221 1 Ar px 8456 7 -0.345322 1 Ar pz 8457 8458 Vector 5 Occ=2.000000D+00 E=-8.350268D+00 8459 MO Center= -1.2D-16, -1.1D-16, -7.6D-17, r^2= 5.0D-02 8460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8461 ----- ------------ --------------- ----- ------------ --------------- 8462 6 0.646780 1 Ar py 5 0.558029 1 Ar px 8463 7 0.509017 1 Ar pz 8464 8465 Vector 6 Occ=2.000000D+00 E=-8.231033D-01 8466 MO Center= -3.2D-16, -2.8D-16, -1.9D-16, r^2= 6.5D-01 8467 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8468 ----- ------------ --------------- ----- ------------ --------------- 8469 3 0.664594 1 Ar s 4 0.447665 1 Ar s 8470 2 0.402124 1 Ar s 8471 8472 Vector 7 Occ=2.000000D+00 E=-3.255754D-01 8473 MO Center= 2.5D-16, 8.5D-16, -9.6D-16, r^2= 9.4D-01 8474 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8475 ----- ------------ --------------- ----- ------------ --------------- 8476 10 0.765468 1 Ar pz 13 0.322020 1 Ar pz 8477 7 -0.302094 1 Ar pz 9 -0.250593 1 Ar py 8478 8479 Vector 8 Occ=2.000000D+00 E=-3.255754D-01 8480 MO Center= 2.8D-16, -1.7D-15, -3.7D-16, r^2= 9.4D-01 8481 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8482 ----- ------------ --------------- ----- ------------ --------------- 8483 9 0.769345 1 Ar py 12 0.323651 1 Ar py 8484 6 -0.303624 1 Ar py 10 0.247627 1 Ar pz 8485 8486 Vector 9 Occ=2.000000D+00 E=-3.255754D-01 8487 MO Center= -1.1D-15, 5.5D-16, 5.9D-16, r^2= 9.4D-01 8488 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8489 ----- ------------ --------------- ----- ------------ --------------- 8490 8 0.804385 1 Ar px 11 0.338392 1 Ar px 8491 5 -0.317453 1 Ar px 8492 8493 Vector 10 Occ=0.000000D+00 E= 4.076722D-01 8494 MO Center= -2.9D-16, 4.7D-16, -3.6D-16, r^2= 2.5D+00 8495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8496 ----- ------------ --------------- ----- ------------ --------------- 8497 13 0.908859 1 Ar pz 10 -0.801918 1 Ar pz 8498 11 0.798035 1 Ar px 8 -0.704135 1 Ar px 8499 7 0.226763 1 Ar pz 5 0.199112 1 Ar px 8500 8501 Vector 11 Occ=0.000000D+00 E= 4.076722D-01 8502 MO Center= -6.8D-16, -5.5D-16, 1.4D-15, r^2= 2.5D+00 8503 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8504 ----- ------------ --------------- ----- ------------ --------------- 8505 11 0.766039 1 Ar px 8 -0.675903 1 Ar px 8506 12 0.665394 1 Ar py 13 -0.658552 1 Ar pz 8507 9 -0.587100 1 Ar py 10 0.581064 1 Ar pz 8508 5 0.191129 1 Ar px 6 0.166017 1 Ar py 8509 7 -0.164310 1 Ar pz 8510 8511 Vector 12 Occ=0.000000D+00 E= 4.076722D-01 8512 MO Center= 6.5D-16, -2.4D-16, 2.1D-16, r^2= 2.5D+00 8513 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8514 ----- ------------ --------------- ----- ------------ --------------- 8515 12 1.010018 1 Ar py 9 -0.891175 1 Ar py 8516 11 -0.489468 1 Ar px 13 0.451154 1 Ar pz 8517 8 0.431875 1 Ar px 10 -0.398069 1 Ar pz 8518 6 0.252002 1 Ar py 8519 8520 Vector 13 Occ=0.000000D+00 E= 5.241917D-01 8521 MO Center= 3.5D-15, 3.4D-15, 2.0D-15, r^2= 1.7D+00 8522 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8523 ----- ------------ --------------- ----- ------------ --------------- 8524 4 1.955993 1 Ar s 3 -1.341641 1 Ar s 8525 14 -0.249732 1 Ar dxx 17 -0.249732 1 Ar dyy 8526 19 -0.249732 1 Ar dzz 8527 8528 Vector 14 Occ=0.000000D+00 E= 8.766907D-01 8529 MO Center= -7.8D-17, -5.7D-16, -7.9D-16, r^2= 5.8D-01 8530 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8531 ----- ------------ --------------- ----- ------------ --------------- 8532 19 0.939460 1 Ar dzz 17 -0.756443 1 Ar dyy 8533 14 -0.183017 1 Ar dxx 8534 8535 Vector 15 Occ=0.000000D+00 E= 8.766907D-01 8536 MO Center= -1.2D-15, -4.9D-16, -2.5D-16, r^2= 5.8D-01 8537 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8538 ----- ------------ --------------- ----- ------------ --------------- 8539 14 0.975160 1 Ar dxx 17 -0.650083 1 Ar dyy 8540 19 -0.325077 1 Ar dzz 16 0.195713 1 Ar dxz 8541 8542 Vector 16 Occ=0.000000D+00 E= 8.766907D-01 8543 MO Center= -4.3D-16, 3.5D-16, -1.0D-15, r^2= 5.8D-01 8544 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8545 ----- ------------ --------------- ----- ------------ --------------- 8546 16 1.569244 1 Ar dxz 18 -0.644300 1 Ar dyz 8547 15 -0.296575 1 Ar dxy 8548 8549 Vector 17 Occ=0.000000D+00 E= 8.766907D-01 8550 MO Center= -4.3D-16, -1.2D-15, -2.1D-16, r^2= 5.8D-01 8551 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8552 ----- ------------ --------------- ----- ------------ --------------- 8553 18 1.577740 1 Ar dyz 16 0.562846 1 Ar dxz 8554 15 -0.431593 1 Ar dxy 8555 8556 Vector 18 Occ=0.000000D+00 E= 8.766907D-01 8557 MO Center= -7.8D-16, -1.0D-15, -4.3D-16, r^2= 5.8D-01 8558 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8559 ----- ------------ --------------- ----- ------------ --------------- 8560 15 1.647625 1 Ar dxy 16 0.420243 1 Ar dxz 8561 18 0.292926 1 Ar dyz 8562 8563 Vector 19 Occ=0.000000D+00 E= 4.057636D+00 8564 MO Center= 3.5D-16, 3.3D-16, 3.6D-16, r^2= 6.5D-01 8565 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8566 ----- ------------ --------------- ----- ------------ --------------- 8567 3 3.821153 1 Ar s 14 -2.025789 1 Ar dxx 8568 17 -2.025789 1 Ar dyy 19 -2.025789 1 Ar dzz 8569 4 0.920291 1 Ar s 2 0.679785 1 Ar s 8570 1 -0.196982 1 Ar s 8571 8572 ----------------------- 8573 Performance information 8574 ----------------------- 8575 8576 Timer overhead = 3.00D-07 seconds/call 8577 8578 Nr. of calls CPU time (s) Wall time (s) GFlops 8579 --------------- ------------------- ------------------------------ ------------------- 8580Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 8581dft: 1-e 5 5 5 0.0 0.0 0.0 2.30E-4 2.31E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 8582dft: gues 1 1 1 3.20E-2 3.22E-2 3.30E-2 3.34E-2 3.34E-2 3.35E-2 3.35E-2 0.0 0.0 0.0 8583dft: xc 5 5 5 0.15 0.15 0.15 0.15 0.15 0.15 3.09E-2 0.0 0.0 0.0 8584dft:xcrho 35 47 60 3.20E-2 3.25E-2 3.30E-2 3.41E-2 3.50E-2 3.59E-2 5.99E-4 0.0 0.0 0.0 8585dft:tabcd 35 47 60 2.00E-2 2.27E-2 2.50E-2 2.19E-2 2.28E-2 2.39E-2 3.99E-4 0.0 0.0 0.0 8586dft:ebf 35 47 60 1.60E-2 2.02E-2 2.70E-2 1.69E-2 1.90E-2 2.39E-2 3.98E-4 0.0 0.0 0.0 8587dft:excf 35 47 60 9.00E-3 1.32E-2 1.60E-2 1.19E-2 1.23E-2 1.30E-2 2.16E-4 0.0 0.0 0.0 8588dft:diag 6 6 6 0.0 0.0 0.0 4.04E-4 4.05E-4 4.07E-4 6.78E-5 0.0 0.0 0.0 8589dft:vcoul 5 5 5 0.0 5.00E-4 1.00E-3 5.98E-5 6.24E-5 6.41E-5 1.28E-5 0.0 0.0 0.0 8590dft:bld12 5 5 5 0.0 0.0 0.0 5.02E-4 5.02E-4 5.03E-4 1.01E-4 0.0 0.0 0.0 8591dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 1.78E-3 1.78E-3 1.78E-3 3.55E-4 0.0 0.0 0.0 8592dft:fockb 5 5 5 0.15 0.15 0.15 0.16 0.16 0.16 3.10E-2 0.0 0.0 0.0 8593dft:dgemm 41 41 41 0.0 5.00E-4 1.00E-3 1.10E-3 1.14E-3 1.16E-3 2.82E-5 0.0 0.0 0.0 8594dft:scfen 1 1 1 2.00E-3 2.75E-3 4.00E-3 3.62E-3 3.62E-3 3.62E-3 3.62E-3 0.0 0.0 0.0 8595dft:scf 1 1 1 0.19 0.19 0.19 0.20 0.20 0.20 0.20 0.0 0.0 0.0 8596dft:total 1 1 1 0.20 0.21 0.21 0.21 0.21 0.21 0.21 0.0 0.0 0.0 8597 8598 The average no. of pstat calls per process was 2.69D+02 8599 with a timing overhead of 8.07D-05s 8600 8601 8602 Task times cpu: 0.2s wall: 0.2s 8603 8604 8605 NWChem Input Module 8606 ------------------- 8607 8608 8609 8610 NWChem DFT Module 8611 ----------------- 8612 8613 8614 8615 8616 Summary of "ao basis" -> "ao basis" (cartesian) 8617 ------------------------------------------------------------------------------ 8618 Tag Description Shells Functions and Types 8619 ---------------- ------------------------------ ------ --------------------- 8620 Ar user specified 8 19 4s3p1d 8621 8622 8623 Caching 1-el integrals 8624 8625 General Information 8626 ------------------- 8627 SCF calculation type: DFT 8628 Wavefunction type: closed shell. 8629 No. of atoms : 1 8630 No. of electrons : 18 8631 Alpha electrons : 9 8632 Beta electrons : 9 8633 Charge : 0 8634 Spin multiplicity: 1 8635 Use of symmetry is: off; symmetry adaption is: off 8636 Maximum number of iterations: 30 8637 AO basis - number of functions: 19 8638 number of shells: 8 8639 Convergence on energy requested: 1.00D-06 8640 Convergence on density requested: 1.00D-05 8641 Convergence on gradient requested: 5.00D-04 8642 8643 XC Information 8644 -------------- 8645 Slater Exchange Functional 1.000 local 8646 VWN V Correlation Functional 1.000 local 8647 8648 Grid Information 8649 ---------------- 8650 Grid used for XC integration: medium 8651 Radial quadrature: Mura-Knowles 8652 Angular quadrature: Lebedev. 8653 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 8654 --- ---------- --------- --------- --------- 8655 Ar 1.00 88 4.0 590 8656 Grid pruning is: on 8657 Number of quadrature shells: 88 8658 Spatial weights used: Erf1 8659 8660 Convergence Information 8661 ----------------------- 8662 Convergence aids based upon iterative change in 8663 total energy or number of iterations. 8664 Levelshifting, if invoked, occurs when the 8665 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8666 DIIS, if invoked, will attempt to extrapolate 8667 using up to (NFOCK): 10 stored Fock matrices. 8668 8669 Damping( 0%) Levelshifting(0.5) DIIS 8670 --------------- ------------------- --------------- 8671 dE on: start ASAP start 8672 dE off: 2 iters 30 iters 30 iters 8673 8674 8675 Screening Tolerance Information 8676 ------------------------------- 8677 Density screening/tol_rho: 1.00D-10 8678 AO Gaussian exp screening on grid/accAOfunc: 14 8679 CD Gaussian exp screening on grid/accCDfunc: 20 8680 XC Gaussian exp screening on grid/accXCfunc: 20 8681 Schwarz screening/accCoul: 1.00D-08 8682 8683 ================================== 8684 === Current Density Functional === 8685 ================================== 8686 8687 1.00000000 M05-2X Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 8688 8689 Superposition of Atomic Density Guess 8690 ------------------------------------- 8691 8692 Sum of atomic energies: -526.71772032 8693 8694 Non-variational initial energy 8695 ------------------------------ 8696 8697 Total energy = -526.717720 8698 1-e energy = -727.986939 8699 2-e energy = 201.269218 8700 HOMO = -0.592639 8701 LUMO = 0.610043 8702 8703 Time after variat. SCF: 4.0 8704 Time prior to 1st pass: 4.0 8705 8706 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 8707 Record size in doubles = 12289 No. of grid_pts per rec = 3070 8708 Max. records in memory = 6 Max. recs in file = 253312716 8709 8710 8711 Memory utilization after 1st SCF pass: 8712 Heap Space remaining (MW): 13.03 13031073 8713 Stack Space remaining (MW): 13.11 13107002 8714 8715 convergence iter energy DeltaE RMS-Dens Diis-err time 8716 ---------------- ----- ----------------- --------- --------- --------- ------ 8717 d= 0,ls=0.0,diis 1 -526.3212539823 -5.26D+02 1.72D-02 6.08D-01 4.0 8718 d= 0,ls=0.0,diis 2 -526.3307927559 -9.54D-03 1.18D-02 1.80D-02 4.0 8719 d= 0,ls=0.0,diis 3 -526.3307146023 7.82D-05 6.27D-03 1.36D-02 4.1 8720 d= 0,ls=0.0,diis 4 -526.3324010307 -1.69D-03 3.47D-04 4.69D-05 4.1 8721 d= 0,ls=0.0,diis 5 -526.3324071040 -6.07D-06 2.74D-06 2.86D-09 4.1 8722 d= 0,ls=0.0,diis 6 -526.3324071042 -2.26D-10 1.29D-07 5.35D-12 4.2 8723 8724 8725 Total DFT energy = -526.332407104224 8726 One electron energy = -727.372326862048 8727 Coulomb energy = 230.678293946724 8728 Exchange-Corr. energy = -29.638374188900 8729 Nuclear repulsion energy = 0.000000000000 8730 8731 Numeric. integr. density = 18.000000125349 8732 8733 Total iterative time = 0.2s 8734 8735 8736 8737 DFT Final Molecular Orbital Analysis 8738 ------------------------------------ 8739 8740 Vector 1 Occ=2.000000D+00 E=-1.135240D+02 8741 MO Center= 2.5D-18, -1.1D-19, -3.2D-19, r^2= 2.8D-03 8742 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8743 ----- ------------ --------------- ----- ------------ --------------- 8744 1 0.996208 1 Ar s 8745 8746 Vector 2 Occ=2.000000D+00 E=-1.040190D+01 8747 MO Center= -4.2D-17, 1.7D-17, -1.1D-16, r^2= 5.9D-02 8748 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8749 ----- ------------ --------------- ----- ------------ --------------- 8750 2 1.037617 1 Ar s 1 -0.308532 1 Ar s 8751 8752 Vector 3 Occ=2.000000D+00 E=-8.238807D+00 8753 MO Center= 3.8D-17, 1.0D-17, -1.2D-17, r^2= 5.0D-02 8754 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8755 ----- ------------ --------------- ----- ------------ --------------- 8756 5 0.929045 1 Ar px 6 0.328181 1 Ar py 8757 8758 Vector 4 Occ=2.000000D+00 E=-8.238807D+00 8759 MO Center= 3.2D-17, 4.6D-17, 5.1D-17, r^2= 5.0D-02 8760 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8761 ----- ------------ --------------- ----- ------------ --------------- 8762 7 0.936240 1 Ar pz 6 0.338309 1 Ar py 8763 8764 Vector 5 Occ=2.000000D+00 E=-8.238807D+00 8765 MO Center= 4.2D-17, -6.1D-17, 2.2D-17, r^2= 5.0D-02 8766 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8767 ----- ------------ --------------- ----- ------------ --------------- 8768 6 0.877223 1 Ar py 5 -0.357596 1 Ar px 8769 7 -0.307052 1 Ar pz 8770 8771 Vector 6 Occ=2.000000D+00 E=-7.368581D-01 8772 MO Center= -1.3D-16, 1.1D-17, -2.0D-16, r^2= 6.6D-01 8773 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8774 ----- ------------ --------------- ----- ------------ --------------- 8775 3 0.663847 1 Ar s 4 0.482719 1 Ar s 8776 2 0.409734 1 Ar s 8777 8778 Vector 7 Occ=2.000000D+00 E=-2.990873D-01 8779 MO Center= -5.9D-18, -1.9D-17, 1.7D-16, r^2= 9.5D-01 8780 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8781 ----- ------------ --------------- ----- ------------ --------------- 8782 10 0.782376 1 Ar pz 13 0.341198 1 Ar pz 8783 7 -0.306845 1 Ar pz 8784 8785 Vector 8 Occ=2.000000D+00 E=-2.990873D-01 8786 MO Center= 7.5D-17, -1.3D-16, -1.5D-16, r^2= 9.5D-01 8787 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8788 ----- ------------ --------------- ----- ------------ --------------- 8789 8 0.775223 1 Ar px 11 0.338078 1 Ar px 8790 5 -0.304040 1 Ar px 9 -0.194164 1 Ar py 8791 8792 Vector 9 Occ=2.000000D+00 E=-2.990873D-01 8793 MO Center= -1.0D-17, 1.9D-16, -2.6D-17, r^2= 9.5D-01 8794 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8795 ----- ------------ --------------- ----- ------------ --------------- 8796 9 0.763881 1 Ar py 12 0.333132 1 Ar py 8797 6 -0.299591 1 Ar py 8 0.178993 1 Ar px 8798 10 0.162969 1 Ar pz 8799 8800 Vector 10 Occ=0.000000D+00 E= 3.736232D-01 8801 MO Center= 2.0D-16, 7.2D-16, 2.9D-17, r^2= 2.5D+00 8802 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8803 ----- ------------ --------------- ----- ------------ --------------- 8804 12 1.081864 1 Ar py 9 -0.962009 1 Ar py 8805 11 0.516868 1 Ar px 8 -0.459607 1 Ar px 8806 6 0.271064 1 Ar py 8807 8808 Vector 11 Occ=0.000000D+00 E= 3.736232D-01 8809 MO Center= 7.6D-16, -3.4D-16, 2.8D-16, r^2= 2.5D+00 8810 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8811 ----- ------------ --------------- ----- ------------ --------------- 8812 11 1.052757 1 Ar px 8 -0.936127 1 Ar px 8813 12 -0.535159 1 Ar py 9 0.475871 1 Ar py 8814 5 0.263771 1 Ar px 13 0.249698 1 Ar pz 8815 10 -0.222035 1 Ar pz 8816 8817 Vector 12 Occ=0.000000D+00 E= 3.736232D-01 8818 MO Center= -3.5D-17, -7.4D-18, -2.8D-16, r^2= 2.5D+00 8819 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8820 ----- ------------ --------------- ----- ------------ --------------- 8821 13 1.172703 1 Ar pz 10 -1.042785 1 Ar pz 8822 7 0.293824 1 Ar pz 11 -0.285641 1 Ar px 8823 8 0.253996 1 Ar px 8824 8825 Vector 13 Occ=0.000000D+00 E= 4.822050D-01 8826 MO Center= -8.5D-16, -4.5D-16, -1.4D-16, r^2= 1.7D+00 8827 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8828 ----- ------------ --------------- ----- ------------ --------------- 8829 4 1.933432 1 Ar s 3 -1.414484 1 Ar s 8830 14 -0.216258 1 Ar dxx 17 -0.216258 1 Ar dyy 8831 19 -0.216258 1 Ar dzz 8832 8833 Vector 14 Occ=0.000000D+00 E= 8.355423D-01 8834 MO Center= 1.5D-16, -2.1D-16, 1.6D-17, r^2= 5.8D-01 8835 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8836 ----- ------------ --------------- ----- ------------ --------------- 8837 19 0.995145 1 Ar dzz 17 -0.576648 1 Ar dyy 8838 14 -0.418497 1 Ar dxx 8839 8840 Vector 15 Occ=0.000000D+00 E= 8.355423D-01 8841 MO Center= -3.3D-16, -3.5D-16, 1.2D-17, r^2= 5.8D-01 8842 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8843 ----- ------------ --------------- ----- ------------ --------------- 8844 14 0.904558 1 Ar dxx 17 -0.811067 1 Ar dyy 8845 8846 Vector 16 Occ=0.000000D+00 E= 8.355423D-01 8847 MO Center= 6.1D-17, -4.2D-17, 4.9D-17, r^2= 5.8D-01 8848 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8849 ----- ------------ --------------- ----- ------------ --------------- 8850 18 1.168267 1 Ar dyz 15 -0.993666 1 Ar dxy 8851 16 -0.803844 1 Ar dxz 8852 8853 Vector 17 Occ=0.000000D+00 E= 8.355423D-01 8854 MO Center= -1.2D-16, 1.1D-16, -1.5D-16, r^2= 5.8D-01 8855 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8856 ----- ------------ --------------- ----- ------------ --------------- 8857 16 1.301624 1 Ar dxz 15 -1.139244 1 Ar dxy 8858 8859 Vector 18 Occ=0.000000D+00 E= 8.355423D-01 8860 MO Center= 1.1D-16, 1.7D-16, 1.2D-16, r^2= 5.8D-01 8861 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8862 ----- ------------ --------------- ----- ------------ --------------- 8863 18 1.272721 1 Ar dyz 15 0.840339 1 Ar dxy 8864 16 0.802408 1 Ar dxz 8865 8866 Vector 19 Occ=0.000000D+00 E= 3.949003D+00 8867 MO Center= -4.0D-17, 3.6D-17, 1.9D-18, r^2= 6.7D-01 8868 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8869 ----- ------------ --------------- ----- ------------ --------------- 8870 3 3.794843 1 Ar s 14 -2.029592 1 Ar dxx 8871 17 -2.029592 1 Ar dyy 19 -2.029592 1 Ar dzz 8872 4 0.949781 1 Ar s 2 0.684795 1 Ar s 8873 1 -0.197655 1 Ar s 8874 8875 ----------------------- 8876 Performance information 8877 ----------------------- 8878 8879 Timer overhead = 5.00D-07 seconds/call 8880 8881 Nr. of calls CPU time (s) Wall time (s) GFlops 8882 --------------- ------------------- ------------------------------ ------------------- 8883Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 8884dft: 1-e 6 6 6 0.0 0.0 0.0 2.71E-4 2.74E-4 2.77E-4 4.62E-5 0.0 0.0 0.0 8885dft: gues 1 1 1 3.30E-2 3.30E-2 3.30E-2 3.31E-2 3.31E-2 3.31E-2 3.31E-2 0.0 0.0 0.0 8886dft: xc 6 6 6 0.18 0.18 0.18 0.18 0.18 0.18 3.07E-2 0.0 0.0 0.0 8887dft:xcrho 48 57 66 3.70E-2 4.07E-2 4.20E-2 4.08E-2 4.17E-2 4.29E-2 6.49E-4 0.0 0.0 0.0 8888dft:tabcd 48 57 66 2.50E-2 2.67E-2 2.80E-2 2.64E-2 2.74E-2 2.86E-2 4.34E-4 0.0 0.0 0.0 8889dft:ebf 48 57 66 2.20E-2 2.67E-2 3.30E-2 2.03E-2 2.28E-2 2.86E-2 4.34E-4 0.0 0.0 0.0 8890dft:excf 48 57 66 1.50E-2 1.55E-2 1.70E-2 1.43E-2 1.48E-2 1.55E-2 2.36E-4 0.0 0.0 0.0 8891dft:diag 7 7 7 0.0 0.0 0.0 4.72E-4 4.74E-4 4.76E-4 6.81E-5 0.0 0.0 0.0 8892dft:vcoul 6 6 6 0.0 0.0 0.0 4.51E-5 4.57E-5 4.63E-5 7.71E-6 0.0 0.0 0.0 8893dft:bld12 6 6 6 0.0 7.50E-4 1.00E-3 6.05E-4 6.06E-4 6.07E-4 1.01E-4 0.0 0.0 0.0 8894dft:diis 6 6 6 3.00E-3 3.50E-3 4.00E-3 2.13E-3 2.14E-3 2.14E-3 3.57E-4 0.0 0.0 0.0 8895dft:fockb 6 6 6 0.18 0.18 0.18 0.18 0.18 0.18 3.08E-2 0.0 0.0 0.0 8896dft:dgemm 49 49 49 0.0 0.0 0.0 1.31E-3 1.36E-3 1.37E-3 2.80E-5 0.0 0.0 0.0 8897dft:scfen 1 1 1 1.00E-3 1.75E-3 3.00E-3 3.55E-3 3.55E-3 3.55E-3 3.55E-3 0.0 0.0 0.0 8898dft:scf 1 1 1 0.22 0.22 0.22 0.23 0.23 0.23 0.23 0.0 0.0 0.0 8899dft:total 1 1 1 0.23 0.24 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 8900 8901 The average no. of pstat calls per process was 3.24D+02 8902 with a timing overhead of 1.62D-04s 8903 8904 8905 Task times cpu: 0.2s wall: 0.2s 8906 8907 8908 NWChem Input Module 8909 ------------------- 8910 8911 8912 8913 NWChem DFT Module 8914 ----------------- 8915 8916 8917 8918 8919 Summary of "ao basis" -> "ao basis" (cartesian) 8920 ------------------------------------------------------------------------------ 8921 Tag Description Shells Functions and Types 8922 ---------------- ------------------------------ ------ --------------------- 8923 Ar user specified 8 19 4s3p1d 8924 8925 8926 Caching 1-el integrals 8927 8928 General Information 8929 ------------------- 8930 SCF calculation type: DFT 8931 Wavefunction type: closed shell. 8932 No. of atoms : 1 8933 No. of electrons : 18 8934 Alpha electrons : 9 8935 Beta electrons : 9 8936 Charge : 0 8937 Spin multiplicity: 1 8938 Use of symmetry is: off; symmetry adaption is: off 8939 Maximum number of iterations: 30 8940 AO basis - number of functions: 19 8941 number of shells: 8 8942 Convergence on energy requested: 1.00D-06 8943 Convergence on density requested: 1.00D-05 8944 Convergence on gradient requested: 5.00D-04 8945 8946 XC Information 8947 -------------- 8948 Slater Exchange Functional 1.000 local 8949 VWN V Correlation Functional 1.000 local 8950 8951 Grid Information 8952 ---------------- 8953 Grid used for XC integration: medium 8954 Radial quadrature: Mura-Knowles 8955 Angular quadrature: Lebedev. 8956 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 8957 --- ---------- --------- --------- --------- 8958 Ar 1.00 88 4.0 590 8959 Grid pruning is: on 8960 Number of quadrature shells: 88 8961 Spatial weights used: Erf1 8962 8963 Convergence Information 8964 ----------------------- 8965 Convergence aids based upon iterative change in 8966 total energy or number of iterations. 8967 Levelshifting, if invoked, occurs when the 8968 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8969 DIIS, if invoked, will attempt to extrapolate 8970 using up to (NFOCK): 10 stored Fock matrices. 8971 8972 Damping( 0%) Levelshifting(0.5) DIIS 8973 --------------- ------------------- --------------- 8974 dE on: start ASAP start 8975 dE off: 2 iters 30 iters 30 iters 8976 8977 8978 Screening Tolerance Information 8979 ------------------------------- 8980 Density screening/tol_rho: 1.00D-10 8981 AO Gaussian exp screening on grid/accAOfunc: 14 8982 CD Gaussian exp screening on grid/accCDfunc: 20 8983 XC Gaussian exp screening on grid/accXCfunc: 20 8984 Schwarz screening/accCoul: 1.00D-08 8985 8986 ================================== 8987 === Current Density Functional === 8988 ================================== 8989 8990 1.00000000 M06 Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 8991 8992 Superposition of Atomic Density Guess 8993 ------------------------------------- 8994 8995 Sum of atomic energies: -526.71772032 8996 8997 Non-variational initial energy 8998 ------------------------------ 8999 9000 Total energy = -526.717720 9001 1-e energy = -727.986939 9002 2-e energy = 201.269218 9003 HOMO = -0.592639 9004 LUMO = 0.610043 9005 9006 Time after variat. SCF: 4.2 9007 Time prior to 1st pass: 4.2 9008 9009 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 9010 Record size in doubles = 12289 No. of grid_pts per rec = 3070 9011 Max. records in memory = 6 Max. recs in file = 253312716 9012 9013 9014 Memory utilization after 1st SCF pass: 9015 Heap Space remaining (MW): 13.03 13031073 9016 Stack Space remaining (MW): 13.11 13107002 9017 9018 convergence iter energy DeltaE RMS-Dens Diis-err time 9019 ---------------- ----- ----------------- --------- --------- --------- ------ 9020 d= 0,ls=0.0,diis 1 -518.3810767510 -5.18D+02 5.31D-02 1.82D+00 4.3 9021 d= 0,ls=0.0,diis 2 -518.3958540314 -1.48D-02 3.78D-02 3.20D-01 4.3 9022 d= 0,ls=0.0,diis 3 -518.4200414763 -2.42D-02 1.36D-02 7.22D-02 4.3 9023 d= 0,ls=0.0,diis 4 -518.4293517432 -9.31D-03 2.23D-04 2.38D-05 4.3 9024 d= 0,ls=0.0,diis 5 -518.4293544363 -2.69D-06 1.31D-05 7.20D-08 4.4 9025 d= 0,ls=0.0,diis 6 -518.4293544454 -9.05D-09 1.68D-07 1.02D-11 4.4 9026 9027 9028 Total DFT energy = -518.429354445391 9029 One electron energy = -724.957290824728 9030 Coulomb energy = 228.092179928324 9031 Exchange-Corr. energy = -21.564243548988 9032 Nuclear repulsion energy = 0.000000000000 9033 9034 Numeric. integr. density = 18.000000160805 9035 9036 Total iterative time = 0.2s 9037 9038 9039 9040 DFT Final Molecular Orbital Analysis 9041 ------------------------------------ 9042 9043 Vector 1 Occ=2.000000D+00 E=-1.124376D+02 9044 MO Center= 4.8D-20, 3.1D-20, -4.0D-18, r^2= 2.8D-03 9045 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9046 ----- ------------ --------------- ----- ------------ --------------- 9047 1 0.995007 1 Ar s 9048 9049 Vector 2 Occ=2.000000D+00 E=-1.042827D+01 9050 MO Center= 4.0D-17, 6.2D-17, 1.4D-16, r^2= 5.9D-02 9051 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9052 ----- ------------ --------------- ----- ------------ --------------- 9053 2 1.033515 1 Ar s 1 -0.309942 1 Ar s 9054 9055 Vector 3 Occ=2.000000D+00 E=-8.011054D+00 9056 MO Center= -7.0D-17, -5.5D-17, -7.7D-17, r^2= 5.1D-02 9057 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9058 ----- ------------ --------------- ----- ------------ --------------- 9059 7 0.683642 1 Ar pz 6 0.556587 1 Ar py 9060 5 0.447973 1 Ar px 9061 9062 Vector 4 Occ=2.000000D+00 E=-8.011054D+00 9063 MO Center= 2.3D-17, 4.6D-17, -2.2D-17, r^2= 5.1D-02 9064 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9065 ----- ------------ --------------- ----- ------------ --------------- 9066 5 0.815590 1 Ar px 7 -0.558376 1 Ar pz 9067 9068 Vector 5 Occ=2.000000D+00 E=-8.011054D+00 9069 MO Center= 4.1D-18, 9.2D-18, -4.4D-17, r^2= 5.1D-02 9070 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9071 ----- ------------ --------------- ----- ------------ --------------- 9072 6 0.816812 1 Ar py 7 -0.445742 1 Ar pz 9073 5 -0.334617 1 Ar px 9074 9075 Vector 6 Occ=2.000000D+00 E=-7.451979D-01 9076 MO Center= 1.2D-16, 3.1D-16, -8.9D-17, r^2= 6.8D-01 9077 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9078 ----- ------------ --------------- ----- ------------ --------------- 9079 3 0.589751 1 Ar s 4 0.492141 1 Ar s 9080 2 0.405764 1 Ar s 9081 9082 Vector 7 Occ=2.000000D+00 E=-2.487204D-01 9083 MO Center= 7.6D-17, -2.7D-17, 1.2D-16, r^2= 1.0D+00 9084 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9085 ----- ------------ --------------- ----- ------------ --------------- 9086 10 0.688507 1 Ar pz 13 0.359051 1 Ar pz 9087 9 -0.303184 1 Ar py 7 -0.285370 1 Ar pz 9088 12 -0.158108 1 Ar py 9089 9090 Vector 8 Occ=2.000000D+00 E=-2.487204D-01 9091 MO Center= -4.5D-17, 1.5D-16, -4.3D-17, r^2= 1.0D+00 9092 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9093 ----- ------------ --------------- ----- ------------ --------------- 9094 8 0.697144 1 Ar px 11 0.363555 1 Ar px 9095 9 -0.298766 1 Ar py 5 -0.288949 1 Ar px 9096 12 -0.155804 1 Ar py 9097 9098 Vector 9 Occ=2.000000D+00 E=-2.487204D-01 9099 MO Center= -9.4D-17, -1.9D-16, -6.0D-17, r^2= 1.0D+00 9100 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9101 ----- ------------ --------------- ----- ------------ --------------- 9102 9 0.628455 1 Ar py 12 0.327734 1 Ar py 9103 10 0.318165 1 Ar pz 8 0.282759 1 Ar px 9104 6 -0.260479 1 Ar py 13 0.165920 1 Ar pz 9105 9106 Vector 10 Occ=0.000000D+00 E= 5.033900D-01 9107 MO Center= 1.6D-16, -5.3D-17, 1.2D-15, r^2= 2.4D+00 9108 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9109 ----- ------------ --------------- ----- ------------ --------------- 9110 13 -1.186101 1 Ar pz 10 1.097193 1 Ar pz 9111 7 -0.322413 1 Ar pz 9112 9113 Vector 11 Occ=0.000000D+00 E= 5.033900D-01 9114 MO Center= -4.3D-16, -1.1D-15, 9.8D-18, r^2= 2.4D+00 9115 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9116 ----- ------------ --------------- ----- ------------ --------------- 9117 12 -1.123260 1 Ar py 9 1.039063 1 Ar py 9118 11 -0.400335 1 Ar px 8 0.370327 1 Ar px 9119 6 -0.305331 1 Ar py 9120 9121 Vector 12 Occ=0.000000D+00 E= 5.033900D-01 9122 MO Center= -1.5D-15, 6.3D-16, 2.7D-16, r^2= 2.4D+00 9123 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9124 ----- ------------ --------------- ----- ------------ --------------- 9125 11 -1.116713 1 Ar px 8 1.033006 1 Ar px 9126 12 0.400271 1 Ar py 9 -0.370267 1 Ar py 9127 5 -0.303552 1 Ar px 9128 9129 Vector 13 Occ=0.000000D+00 E= 5.959371D-01 9130 MO Center= 1.9D-15, 7.7D-16, -1.1D-15, r^2= 1.7D+00 9131 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9132 ----- ------------ --------------- ----- ------------ --------------- 9133 4 1.956707 1 Ar s 3 -1.301289 1 Ar s 9134 14 -0.280200 1 Ar dxx 17 -0.280200 1 Ar dyy 9135 19 -0.280200 1 Ar dzz 9136 9137 Vector 14 Occ=0.000000D+00 E= 9.854456D-01 9138 MO Center= 1.6D-16, 1.2D-16, -2.6D-16, r^2= 5.8D-01 9139 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9140 ----- ------------ --------------- ----- ------------ --------------- 9141 17 0.931832 1 Ar dyy 19 -0.574815 1 Ar dzz 9142 16 0.461602 1 Ar dxz 14 -0.357017 1 Ar dxx 9143 18 -0.327513 1 Ar dyz 15 -0.165195 1 Ar dxy 9144 9145 Vector 15 Occ=0.000000D+00 E= 9.854456D-01 9146 MO Center= -7.8D-18, -4.5D-17, -1.2D-16, r^2= 5.8D-01 9147 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9148 ----- ------------ --------------- ----- ------------ --------------- 9149 18 -1.018056 1 Ar dyz 16 1.001995 1 Ar dxz 9150 19 0.536618 1 Ar dzz 15 -0.303154 1 Ar dxy 9151 14 -0.299088 1 Ar dxx 17 -0.237530 1 Ar dyy 9152 9153 Vector 16 Occ=0.000000D+00 E= 9.854456D-01 9154 MO Center= -4.6D-16, 2.0D-17, -2.1D-16, r^2= 5.8D-01 9155 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9156 ----- ------------ --------------- ----- ------------ --------------- 9157 14 0.882284 1 Ar dxx 19 -0.617150 1 Ar dzz 9158 18 -0.567890 1 Ar dyz 16 0.429103 1 Ar dxz 9159 17 -0.265134 1 Ar dyy 15 -0.184886 1 Ar dxy 9160 9161 Vector 17 Occ=0.000000D+00 E= 9.854456D-01 9162 MO Center= 3.5D-17, -9.4D-17, 4.2D-17, r^2= 5.8D-01 9163 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9164 ----- ------------ --------------- ----- ------------ --------------- 9165 16 1.256276 1 Ar dxz 18 1.051627 1 Ar dyz 9166 15 0.547828 1 Ar dxy 9167 9168 Vector 18 Occ=0.000000D+00 E= 9.854456D-01 9169 MO Center= -1.9D-16, -2.1D-16, 7.3D-17, r^2= 5.8D-01 9170 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9171 ----- ------------ --------------- ----- ------------ --------------- 9172 15 1.595779 1 Ar dxy 18 -0.654124 1 Ar dyz 9173 9174 Vector 19 Occ=0.000000D+00 E= 4.328243D+00 9175 MO Center= -2.2D-17, 1.1D-17, -4.3D-17, r^2= 6.4D-01 9176 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9177 ----- ------------ --------------- ----- ------------ --------------- 9178 3 3.847065 1 Ar s 14 -2.021758 1 Ar dxx 9179 17 -2.021758 1 Ar dyy 19 -2.021758 1 Ar dzz 9180 4 0.895741 1 Ar s 2 0.693589 1 Ar s 9181 1 -0.203849 1 Ar s 9182 9183 ----------------------- 9184 Performance information 9185 ----------------------- 9186 9187 Timer overhead = 5.00D-07 seconds/call 9188 9189 Nr. of calls CPU time (s) Wall time (s) GFlops 9190 --------------- ------------------- ------------------------------ ------------------- 9191Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 9192dft: 1-e 6 6 6 0.0 0.0 0.0 2.73E-4 2.75E-4 2.78E-4 4.63E-5 0.0 0.0 0.0 9193dft: gues 1 1 1 3.20E-2 3.22E-2 3.30E-2 3.35E-2 3.35E-2 3.35E-2 3.35E-2 0.0 0.0 0.0 9194dft: xc 6 6 6 0.18 0.19 0.19 0.19 0.19 0.19 3.17E-2 0.0 0.0 0.0 9195dft:xcrho 42 57 72 3.90E-2 4.07E-2 4.40E-2 3.98E-2 4.17E-2 4.30E-2 5.98E-4 0.0 0.0 0.0 9196dft:tabcd 42 57 72 2.20E-2 2.42E-2 2.80E-2 2.66E-2 2.75E-2 2.93E-2 4.07E-4 0.0 0.0 0.0 9197dft:ebf 42 57 72 2.00E-2 2.52E-2 3.20E-2 2.02E-2 2.28E-2 2.92E-2 4.06E-4 0.0 0.0 0.0 9198dft:excf 42 57 72 1.90E-2 2.07E-2 2.30E-2 1.71E-2 1.82E-2 1.94E-2 2.70E-4 0.0 0.0 0.0 9199dft:diag 7 7 7 0.0 0.0 0.0 4.79E-4 4.81E-4 4.84E-4 6.92E-5 0.0 0.0 0.0 9200dft:vcoul 6 6 6 0.0 0.0 0.0 4.39E-5 4.61E-5 4.82E-5 8.03E-6 0.0 0.0 0.0 9201dft:bld12 6 6 6 2.00E-3 2.00E-3 2.00E-3 6.20E-4 6.21E-4 6.22E-4 1.04E-4 0.0 0.0 0.0 9202dft:diis 6 6 6 5.00E-3 5.00E-3 5.00E-3 2.15E-3 2.15E-3 2.15E-3 3.58E-4 0.0 0.0 0.0 9203dft:fockb 6 6 6 0.18 0.19 0.19 0.19 0.19 0.19 3.18E-2 0.0 0.0 0.0 9204dft:dgemm 49 49 49 2.00E-3 2.00E-3 2.00E-3 1.32E-3 1.37E-3 1.39E-3 2.83E-5 0.0 0.0 0.0 9205dft:scfen 1 1 1 0.0 2.00E-3 4.00E-3 3.65E-3 3.65E-3 3.65E-3 3.65E-3 0.0 0.0 0.0 9206dft:scf 1 1 1 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 9207dft:total 1 1 1 0.24 0.24 0.24 0.25 0.25 0.25 0.25 0.0 0.0 0.0 9208 9209 The average no. of pstat calls per process was 3.24D+02 9210 with a timing overhead of 1.62D-04s 9211 9212 9213 Task times cpu: 0.2s wall: 0.3s 9214 9215 9216 NWChem Input Module 9217 ------------------- 9218 9219 9220 9221 NWChem DFT Module 9222 ----------------- 9223 9224 9225 9226 9227 Summary of "ao basis" -> "ao basis" (cartesian) 9228 ------------------------------------------------------------------------------ 9229 Tag Description Shells Functions and Types 9230 ---------------- ------------------------------ ------ --------------------- 9231 Ar user specified 8 19 4s3p1d 9232 9233 9234 Caching 1-el integrals 9235 9236 General Information 9237 ------------------- 9238 SCF calculation type: DFT 9239 Wavefunction type: closed shell. 9240 No. of atoms : 1 9241 No. of electrons : 18 9242 Alpha electrons : 9 9243 Beta electrons : 9 9244 Charge : 0 9245 Spin multiplicity: 1 9246 Use of symmetry is: off; symmetry adaption is: off 9247 Maximum number of iterations: 30 9248 AO basis - number of functions: 19 9249 number of shells: 8 9250 Convergence on energy requested: 1.00D-06 9251 Convergence on density requested: 1.00D-05 9252 Convergence on gradient requested: 5.00D-04 9253 9254 XC Information 9255 -------------- 9256 Slater Exchange Functional 1.000 local 9257 VWN V Correlation Functional 1.000 local 9258 9259 Grid Information 9260 ---------------- 9261 Grid used for XC integration: medium 9262 Radial quadrature: Mura-Knowles 9263 Angular quadrature: Lebedev. 9264 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 9265 --- ---------- --------- --------- --------- 9266 Ar 1.00 88 4.0 590 9267 Grid pruning is: on 9268 Number of quadrature shells: 88 9269 Spatial weights used: Erf1 9270 9271 Convergence Information 9272 ----------------------- 9273 Convergence aids based upon iterative change in 9274 total energy or number of iterations. 9275 Levelshifting, if invoked, occurs when the 9276 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 9277 DIIS, if invoked, will attempt to extrapolate 9278 using up to (NFOCK): 10 stored Fock matrices. 9279 9280 Damping( 0%) Levelshifting(0.5) DIIS 9281 --------------- ------------------- --------------- 9282 dE on: start ASAP start 9283 dE off: 2 iters 30 iters 30 iters 9284 9285 9286 Screening Tolerance Information 9287 ------------------------------- 9288 Density screening/tol_rho: 1.00D-10 9289 AO Gaussian exp screening on grid/accAOfunc: 14 9290 CD Gaussian exp screening on grid/accCDfunc: 20 9291 XC Gaussian exp screening on grid/accXCfunc: 20 9292 Schwarz screening/accCoul: 1.00D-08 9293 9294 ================================== 9295 === Current Density Functional === 9296 ================================== 9297 9298 1.00000000 M06-L Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 9299 9300 Superposition of Atomic Density Guess 9301 ------------------------------------- 9302 9303 Sum of atomic energies: -526.71772032 9304 9305 Non-variational initial energy 9306 ------------------------------ 9307 9308 Total energy = -526.717720 9309 1-e energy = -727.986939 9310 2-e energy = 201.269218 9311 HOMO = -0.592639 9312 LUMO = 0.610043 9313 9314 Time after variat. SCF: 4.5 9315 Time prior to 1st pass: 4.5 9316 9317 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 9318 Record size in doubles = 12289 No. of grid_pts per rec = 3070 9319 Max. records in memory = 6 Max. recs in file = 253312716 9320 9321 9322 Memory utilization after 1st SCF pass: 9323 Heap Space remaining (MW): 13.03 13031073 9324 Stack Space remaining (MW): 13.11 13107002 9325 9326 convergence iter energy DeltaE RMS-Dens Diis-err time 9327 ---------------- ----- ----------------- --------- --------- --------- ------ 9328 d= 0,ls=0.0,diis 1 -526.5466212169 -5.27D+02 4.13D-03 9.13D-02 4.5 9329 d= 0,ls=0.0,diis 2 -526.5476127129 -9.91D-04 9.20D-04 2.76D-04 4.5 9330 d= 0,ls=0.0,diis 3 -526.5476222225 -9.51D-06 3.91D-04 4.22D-05 4.6 9331 d= 0,ls=0.0,diis 4 -526.5476271355 -4.91D-06 5.78D-05 1.16D-06 4.6 9332 d= 0,ls=0.0,diis 5 -526.5476272917 -1.56D-07 9.50D-08 3.45D-12 4.6 9333 9334 9335 Total DFT energy = -526.547627291657 9336 One electron energy = -727.967196694129 9337 Coulomb energy = 231.340128556936 9338 Exchange-Corr. energy = -29.920559154463 9339 Nuclear repulsion energy = 0.000000000000 9340 9341 Numeric. integr. density = 18.000000117524 9342 9343 Total iterative time = 0.2s 9344 9345 9346 9347 DFT Final Molecular Orbital Analysis 9348 ------------------------------------ 9349 9350 Vector 1 Occ=2.000000D+00 E=-1.147181D+02 9351 MO Center= 3.2D-19, -6.2D-19, -1.6D-18, r^2= 2.8D-03 9352 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9353 ----- ------------ --------------- ----- ------------ --------------- 9354 1 0.996000 1 Ar s 9355 9356 Vector 2 Occ=2.000000D+00 E=-1.104850D+01 9357 MO Center= 1.1D-16, 6.7D-17, 1.9D-16, r^2= 5.7D-02 9358 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9359 ----- ------------ --------------- ----- ------------ --------------- 9360 2 1.050791 1 Ar s 1 -0.313502 1 Ar s 9361 9362 Vector 3 Occ=2.000000D+00 E=-8.547097D+00 9363 MO Center= 3.1D-17, 2.8D-17, -1.6D-17, r^2= 5.0D-02 9364 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9365 ----- ------------ --------------- ----- ------------ --------------- 9366 7 -0.657326 1 Ar pz 5 0.649546 1 Ar px 9367 6 0.370838 1 Ar py 9368 9369 Vector 4 Occ=2.000000D+00 E=-8.547097D+00 9370 MO Center= -7.0D-17, -6.8D-17, -1.3D-16, r^2= 5.0D-02 9371 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9372 ----- ------------ --------------- ----- ------------ --------------- 9373 7 0.736185 1 Ar pz 5 0.474637 1 Ar px 9374 6 0.473562 1 Ar py 9375 9376 Vector 5 Occ=2.000000D+00 E=-8.547097D+00 9377 MO Center= -2.9D-18, 4.0D-17, 2.0D-17, r^2= 5.0D-02 9378 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9379 ----- ------------ --------------- ----- ------------ --------------- 9380 6 0.793554 1 Ar py 5 -0.586786 1 Ar px 9381 9382 Vector 6 Occ=2.000000D+00 E=-9.070788D-01 9383 MO Center= 3.9D-15, 4.2D-15, 4.1D-15, r^2= 6.6D-01 9384 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9385 ----- ------------ --------------- ----- ------------ --------------- 9386 3 0.617491 1 Ar s 4 0.452677 1 Ar s 9387 2 0.391736 1 Ar s 9388 9389 Vector 7 Occ=2.000000D+00 E=-3.603618D-01 9390 MO Center= 2.6D-15, -2.1D-15, 1.7D-15, r^2= 9.4D-01 9391 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9392 ----- ------------ --------------- ----- ------------ --------------- 9393 9 0.766546 1 Ar py 12 0.319826 1 Ar py 9394 6 -0.300579 1 Ar py 8 -0.256446 1 Ar px 9395 9396 Vector 8 Occ=2.000000D+00 E=-3.603618D-01 9397 MO Center= -8.4D-15, -2.1D-15, -3.9D-15, r^2= 9.4D-01 9398 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9399 ----- ------------ --------------- ----- ------------ --------------- 9400 8 0.671533 1 Ar px 10 0.374974 1 Ar pz 9401 11 0.280184 1 Ar px 5 -0.263323 1 Ar px 9402 9 0.257484 1 Ar py 13 0.156450 1 Ar pz 9403 9404 Vector 9 Occ=2.000000D+00 E=-3.603618D-01 9405 MO Center= 2.7D-15, 1.6D-15, -8.2D-16, r^2= 9.4D-01 9406 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9407 ----- ------------ --------------- ----- ------------ --------------- 9408 10 0.716067 1 Ar pz 8 -0.375684 1 Ar px 9409 13 0.298765 1 Ar pz 7 -0.280785 1 Ar pz 9410 11 -0.156747 1 Ar px 9411 9412 Vector 10 Occ=0.000000D+00 E= 4.786724D-01 9413 MO Center= 1.2D-15, -2.8D-16, 8.6D-16, r^2= 2.5D+00 9414 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9415 ----- ------------ --------------- ----- ------------ --------------- 9416 12 1.190196 1 Ar py 9 -1.048350 1 Ar py 9417 6 0.293804 1 Ar py 11 -0.214734 1 Ar px 9418 8 0.189143 1 Ar px 9419 9420 Vector 11 Occ=0.000000D+00 E= 4.786724D-01 9421 MO Center= -1.2D-15, 3.7D-16, 3.3D-16, r^2= 2.5D+00 9422 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9423 ----- ------------ --------------- ----- ------------ --------------- 9424 11 1.159034 1 Ar px 8 -1.020902 1 Ar px 9425 5 0.286111 1 Ar px 13 0.270626 1 Ar pz 9426 10 -0.238373 1 Ar pz 12 0.219196 1 Ar py 9427 9 -0.193072 1 Ar py 9428 9429 Vector 12 Occ=0.000000D+00 E= 4.786724D-01 9430 MO Center= 5.8D-16, 8.1D-16, 2.3D-15, r^2= 2.5D+00 9431 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9432 ----- ------------ --------------- ----- ------------ --------------- 9433 13 1.178745 1 Ar pz 10 -1.038264 1 Ar pz 9434 7 0.290977 1 Ar pz 11 -0.274180 1 Ar px 9435 8 0.241503 1 Ar px 9436 9437 Vector 13 Occ=0.000000D+00 E= 5.766864D-01 9438 MO Center= 5.4D-15, 5.3D-15, 2.6D-15, r^2= 1.7D+00 9439 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9440 ----- ------------ --------------- ----- ------------ --------------- 9441 4 1.963097 1 Ar s 3 -1.302835 1 Ar s 9442 14 -0.272712 1 Ar dxx 17 -0.272712 1 Ar dyy 9443 19 -0.272712 1 Ar dzz 9444 9445 Vector 14 Occ=0.000000D+00 E= 9.536802D-01 9446 MO Center= -4.8D-16, -8.0D-16, -3.0D-15, r^2= 5.8D-01 9447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9448 ----- ------------ --------------- ----- ------------ --------------- 9449 19 0.998341 1 Ar dzz 17 -0.537352 1 Ar dyy 9450 14 -0.460989 1 Ar dxx 9451 9452 Vector 15 Occ=0.000000D+00 E= 9.536802D-01 9453 MO Center= -2.4D-15, -2.7D-15, -1.3D-16, r^2= 5.8D-01 9454 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9455 ----- ------------ --------------- ----- ------------ --------------- 9456 14 0.882192 1 Ar dxx 17 -0.834049 1 Ar dyy 9457 18 -0.174762 1 Ar dyz 9458 9459 Vector 16 Occ=0.000000D+00 E= 9.536802D-01 9460 MO Center= -6.2D-16, -2.1D-15, -2.4D-15, r^2= 5.8D-01 9461 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9462 ----- ------------ --------------- ----- ------------ --------------- 9463 18 1.695059 1 Ar dyz 15 0.274842 1 Ar dxy 9464 9465 Vector 17 Occ=0.000000D+00 E= 9.536802D-01 9466 MO Center= -1.8D-15, -1.5D-15, -2.1D-15, r^2= 5.8D-01 9467 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9468 ----- ------------ --------------- ----- ------------ --------------- 9469 16 1.361844 1 Ar dxz 15 1.031559 1 Ar dxy 9470 18 -0.279814 1 Ar dyz 9471 9472 Vector 18 Occ=0.000000D+00 E= 9.536802D-01 9473 MO Center= -2.4D-15, -3.1D-16, 1.2D-16, r^2= 5.8D-01 9474 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9475 ----- ------------ --------------- ----- ------------ --------------- 9476 15 1.363300 1 Ar dxy 16 -1.053844 1 Ar dxz 9477 9478 Vector 19 Occ=0.000000D+00 E= 4.429193D+00 9479 MO Center= 2.6D-16, 3.2D-16, 3.6D-16, r^2= 6.4D-01 9480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9481 ----- ------------ --------------- ----- ------------ --------------- 9482 3 3.842167 1 Ar s 14 -2.022628 1 Ar dxx 9483 17 -2.022628 1 Ar dyy 19 -2.022628 1 Ar dzz 9484 4 0.902527 1 Ar s 2 0.675625 1 Ar s 9485 1 -0.196974 1 Ar s 9486 9487 ----------------------- 9488 Performance information 9489 ----------------------- 9490 9491 Timer overhead = 3.00D-07 seconds/call 9492 9493 Nr. of calls CPU time (s) Wall time (s) GFlops 9494 --------------- ------------------- ------------------------------ ------------------- 9495Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 9496dft: 1-e 5 5 5 0.0 0.0 0.0 2.29E-4 2.30E-4 2.30E-4 4.60E-5 0.0 0.0 0.0 9497dft: gues 1 1 1 3.20E-2 3.22E-2 3.30E-2 3.36E-2 3.36E-2 3.36E-2 3.36E-2 0.0 0.0 0.0 9498dft: xc 5 5 5 0.15 0.15 0.15 0.15 0.15 0.15 3.03E-2 0.0 0.0 0.0 9499dft:xcrho 35 47 60 2.90E-2 3.45E-2 3.90E-2 3.34E-2 3.49E-2 3.67E-2 6.11E-4 0.0 0.0 0.0 9500dft:tabcd 35 47 60 2.10E-2 2.25E-2 2.40E-2 2.19E-2 2.27E-2 2.34E-2 3.91E-4 0.0 0.0 0.0 9501dft:ebf 35 47 60 1.60E-2 1.85E-2 2.10E-2 1.71E-2 1.89E-2 2.24E-2 3.74E-4 0.0 0.0 0.0 9502dft:excf 35 47 60 1.50E-2 1.60E-2 1.70E-2 1.46E-2 1.52E-2 1.59E-2 2.66E-4 0.0 0.0 0.0 9503dft:diag 6 6 6 0.0 0.0 0.0 4.06E-4 4.07E-4 4.07E-4 6.79E-5 0.0 0.0 0.0 9504dft:vcoul 5 5 5 0.0 0.0 0.0 4.05E-5 4.12E-5 4.24E-5 8.49E-6 0.0 0.0 0.0 9505dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 5.07E-4 5.08E-4 5.09E-4 1.02E-4 0.0 0.0 0.0 9506dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 1.77E-3 1.77E-3 1.77E-3 3.54E-4 0.0 0.0 0.0 9507dft:fockb 5 5 5 0.15 0.15 0.15 0.15 0.15 0.15 3.04E-2 0.0 0.0 0.0 9508dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 1.10E-3 1.14E-3 1.16E-3 2.82E-5 0.0 0.0 0.0 9509dft:scfen 1 1 1 2.00E-3 3.50E-3 4.00E-3 3.59E-3 3.59E-3 3.59E-3 3.59E-3 0.0 0.0 0.0 9510dft:scf 1 1 1 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 9511dft:total 1 1 1 0.20 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 9512 9513 The average no. of pstat calls per process was 2.69D+02 9514 with a timing overhead of 8.07D-05s 9515 9516 9517 Task times cpu: 0.2s wall: 0.2s 9518 9519 9520 NWChem Input Module 9521 ------------------- 9522 9523 9524 9525 NWChem DFT Module 9526 ----------------- 9527 9528 9529 9530 9531 Summary of "ao basis" -> "ao basis" (cartesian) 9532 ------------------------------------------------------------------------------ 9533 Tag Description Shells Functions and Types 9534 ---------------- ------------------------------ ------ --------------------- 9535 Ar user specified 8 19 4s3p1d 9536 9537 9538 Caching 1-el integrals 9539 9540 General Information 9541 ------------------- 9542 SCF calculation type: DFT 9543 Wavefunction type: closed shell. 9544 No. of atoms : 1 9545 No. of electrons : 18 9546 Alpha electrons : 9 9547 Beta electrons : 9 9548 Charge : 0 9549 Spin multiplicity: 1 9550 Use of symmetry is: off; symmetry adaption is: off 9551 Maximum number of iterations: 30 9552 AO basis - number of functions: 19 9553 number of shells: 8 9554 Convergence on energy requested: 1.00D-06 9555 Convergence on density requested: 1.00D-05 9556 Convergence on gradient requested: 5.00D-04 9557 9558 XC Information 9559 -------------- 9560 Slater Exchange Functional 1.000 local 9561 VWN V Correlation Functional 1.000 local 9562 9563 Grid Information 9564 ---------------- 9565 Grid used for XC integration: medium 9566 Radial quadrature: Mura-Knowles 9567 Angular quadrature: Lebedev. 9568 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 9569 --- ---------- --------- --------- --------- 9570 Ar 1.00 88 4.0 590 9571 Grid pruning is: on 9572 Number of quadrature shells: 88 9573 Spatial weights used: Erf1 9574 9575 Convergence Information 9576 ----------------------- 9577 Convergence aids based upon iterative change in 9578 total energy or number of iterations. 9579 Levelshifting, if invoked, occurs when the 9580 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 9581 DIIS, if invoked, will attempt to extrapolate 9582 using up to (NFOCK): 10 stored Fock matrices. 9583 9584 Damping( 0%) Levelshifting(0.5) DIIS 9585 --------------- ------------------- --------------- 9586 dE on: start ASAP start 9587 dE off: 2 iters 30 iters 30 iters 9588 9589 9590 Screening Tolerance Information 9591 ------------------------------- 9592 Density screening/tol_rho: 1.00D-10 9593 AO Gaussian exp screening on grid/accAOfunc: 14 9594 CD Gaussian exp screening on grid/accCDfunc: 20 9595 XC Gaussian exp screening on grid/accXCfunc: 20 9596 Schwarz screening/accCoul: 1.00D-08 9597 9598 ================================== 9599 === Current Density Functional === 9600 ================================== 9601 9602 0.54000002 Hartree-Fock Exchange 9603 1.00000000 M06-2X Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 9604 9605 Superposition of Atomic Density Guess 9606 ------------------------------------- 9607 9608 Sum of atomic energies: -526.71772032 9609 9610 Non-variational initial energy 9611 ------------------------------ 9612 9613 Total energy = -526.717720 9614 1-e energy = -727.986939 9615 2-e energy = 201.269218 9616 HOMO = -0.592639 9617 LUMO = 0.610043 9618 9619 Time after variat. SCF: 4.7 9620 Time prior to 1st pass: 4.7 9621 9622 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 9623 Record size in doubles = 12289 No. of grid_pts per rec = 3070 9624 Max. records in memory = 6 Max. recs in file = 253312716 9625 9626 9627 Memory utilization after 1st SCF pass: 9628 Heap Space remaining (MW): 13.03 13031073 9629 Stack Space remaining (MW): 13.11 13107002 9630 9631 convergence iter energy DeltaE RMS-Dens Diis-err time 9632 ---------------- ----- ----------------- --------- --------- --------- ------ 9633 d= 0,ls=0.0,diis 1 -526.5756162442 -5.27D+02 5.07D-03 9.69D-02 4.7 9634 d= 0,ls=0.0,diis 2 -526.5767414512 -1.13D-03 1.64D-03 5.41D-04 4.7 9635 d= 0,ls=0.0,diis 3 -526.5767808758 -3.94D-05 5.78D-04 1.22D-04 4.8 9636 d= 0,ls=0.0,diis 4 -526.5767953578 -1.45D-05 2.59D-05 2.65D-07 4.8 9637 d= 0,ls=0.0,diis 5 -526.5767953887 -3.09D-08 2.35D-07 1.92D-11 4.8 9638 9639 9640 Total DFT energy = -526.576795388730 9641 One electron energy = -727.833512217859 9642 Coulomb energy = 231.192030470908 9643 Exchange-Corr. energy = -29.935313641779 9644 Nuclear repulsion energy = 0.000000000000 9645 9646 Numeric. integr. density = 18.000000120343 9647 9648 Total iterative time = 0.2s 9649 9650 9651 9652 DFT Final Molecular Orbital Analysis 9653 ------------------------------------ 9654 9655 Vector 1 Occ=2.000000D+00 E=-1.162724D+02 9656 MO Center= -1.6D-18, 7.9D-20, -4.2D-18, r^2= 2.8D-03 9657 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9658 ----- ------------ --------------- ----- ------------ --------------- 9659 1 0.996082 1 Ar s 9660 9661 Vector 2 Occ=2.000000D+00 E=-1.147025D+01 9662 MO Center= -7.9D-17, 4.3D-19, 1.8D-16, r^2= 5.7D-02 9663 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9664 ----- ------------ --------------- ----- ------------ --------------- 9665 2 1.047526 1 Ar s 1 -0.312382 1 Ar s 9666 9667 Vector 3 Occ=2.000000D+00 E=-8.992145D+00 9668 MO Center= -3.3D-17, -2.0D-17, -7.6D-17, r^2= 4.9D-02 9669 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9670 ----- ------------ --------------- ----- ------------ --------------- 9671 7 0.784590 1 Ar pz 5 0.505428 1 Ar px 9672 6 0.352255 1 Ar py 9673 9674 Vector 4 Occ=2.000000D+00 E=-8.992145D+00 9675 MO Center= 4.4D-17, 8.4D-17, -6.2D-17, r^2= 4.9D-02 9676 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9677 ----- ------------ --------------- ----- ------------ --------------- 9678 6 0.713163 1 Ar py 7 -0.574761 1 Ar pz 9679 5 0.395184 1 Ar px 9680 9681 Vector 5 Occ=2.000000D+00 E=-8.992145D+00 9682 MO Center= 6.9D-17, -5.3D-17, -4.4D-17, r^2= 4.9D-02 9683 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9684 ----- ------------ --------------- ----- ------------ --------------- 9685 5 0.763868 1 Ar px 6 -0.602028 1 Ar py 9686 7 -0.221789 1 Ar pz 9687 9688 Vector 6 Occ=2.000000D+00 E=-1.041209D+00 9689 MO Center= 6.5D-16, 6.0D-16, 8.7D-16, r^2= 6.6D-01 9690 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9691 ----- ------------ --------------- ----- ------------ --------------- 9692 3 0.634981 1 Ar s 4 0.466044 1 Ar s 9693 2 0.395648 1 Ar s 9694 9695 Vector 7 Occ=2.000000D+00 E=-4.630773D-01 9696 MO Center= -1.0D-17, 1.0D-16, -2.3D-16, r^2= 9.4D-01 9697 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9698 ----- ------------ --------------- ----- ------------ --------------- 9699 9 0.624390 1 Ar py 10 -0.510432 1 Ar pz 9700 12 0.264752 1 Ar py 6 -0.242198 1 Ar py 9701 13 -0.216432 1 Ar pz 7 0.197994 1 Ar pz 9702 9703 Vector 8 Occ=2.000000D+00 E=-4.630773D-01 9704 MO Center= -1.4D-15, -1.1D-15, -1.4D-15, r^2= 9.4D-01 9705 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9706 ----- ------------ --------------- ----- ------------ --------------- 9707 10 0.514018 1 Ar pz 8 0.487847 1 Ar px 9708 9 0.387262 1 Ar py 13 0.217953 1 Ar pz 9709 11 0.206856 1 Ar px 7 -0.199385 1 Ar pz 9710 5 -0.189234 1 Ar px 12 0.164206 1 Ar py 9711 6 -0.150217 1 Ar py 9712 9713 Vector 9 Occ=2.000000D+00 E=-4.630773D-01 9714 MO Center= 3.9D-16, -1.6D-16, -3.0D-16, r^2= 9.4D-01 9715 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9716 ----- ------------ --------------- ----- ------------ --------------- 9717 8 0.642191 1 Ar px 10 -0.356967 1 Ar pz 9718 9 -0.335181 1 Ar py 11 0.272300 1 Ar px 9719 5 -0.249103 1 Ar px 13 -0.151361 1 Ar pz 9720 9721 Vector 10 Occ=0.000000D+00 E= 5.051355D-01 9722 MO Center= -4.4D-16, 1.7D-15, -3.3D-16, r^2= 2.5D+00 9723 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9724 ----- ------------ --------------- ----- ------------ --------------- 9725 12 1.166506 1 Ar py 9 -1.031055 1 Ar py 9726 6 0.287270 1 Ar py 11 -0.253176 1 Ar px 9727 8 0.223778 1 Ar px 13 -0.192546 1 Ar pz 9728 10 0.170188 1 Ar pz 9729 9730 Vector 11 Occ=0.000000D+00 E= 5.051355D-01 9731 MO Center= -9.4D-16, 1.2D-15, 7.8D-15, r^2= 2.5D+00 9732 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9733 ----- ------------ --------------- ----- ------------ --------------- 9734 13 1.190602 1 Ar pz 10 -1.052353 1 Ar pz 9735 7 0.293204 1 Ar pz 12 0.169325 1 Ar py 9736 9737 Vector 12 Occ=0.000000D+00 E= 5.051355D-01 9738 MO Center= 7.6D-15, 1.7D-15, 5.9D-16, r^2= 2.5D+00 9739 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9740 ----- ------------ --------------- ----- ------------ --------------- 9741 11 1.175630 1 Ar px 8 -1.039120 1 Ar px 9742 5 0.289517 1 Ar px 12 0.269261 1 Ar py 9743 9 -0.237995 1 Ar py 9744 9745 Vector 13 Occ=0.000000D+00 E= 6.231765D-01 9746 MO Center= -5.9D-15, -3.9D-15, -7.5D-15, r^2= 1.7D+00 9747 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9748 ----- ------------ --------------- ----- ------------ --------------- 9749 4 1.957847 1 Ar s 3 -1.319724 1 Ar s 9750 14 -0.265198 1 Ar dxx 17 -0.265198 1 Ar dyy 9751 19 -0.265198 1 Ar dzz 9752 9753 Vector 14 Occ=0.000000D+00 E= 1.046514D+00 9754 MO Center= 1.0D-16, 8.3D-17, 5.1D-18, r^2= 5.8D-01 9755 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9756 ----- ------------ --------------- ----- ------------ --------------- 9757 14 0.870839 1 Ar dxx 17 -0.858679 1 Ar dyy 9758 9759 Vector 15 Occ=0.000000D+00 E= 1.046514D+00 9760 MO Center= -5.1D-17, 1.9D-18, -2.0D-16, r^2= 5.8D-01 9761 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9762 ----- ------------ --------------- ----- ------------ --------------- 9763 19 0.998249 1 Ar dzz 17 -0.511855 1 Ar dyy 9764 14 -0.486394 1 Ar dxx 9765 9766 Vector 16 Occ=0.000000D+00 E= 1.046514D+00 9767 MO Center= 1.2D-16, -9.2D-17, 1.1D-16, r^2= 5.8D-01 9768 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9769 ----- ------------ --------------- ----- ------------ --------------- 9770 15 1.118514 1 Ar dxy 18 1.020357 1 Ar dyz 9771 16 -0.837365 1 Ar dxz 9772 9773 Vector 17 Occ=0.000000D+00 E= 1.046514D+00 9774 MO Center= 1.0D-16, 1.5D-16, -1.2D-16, r^2= 5.8D-01 9775 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9776 ----- ------------ --------------- ----- ------------ --------------- 9777 18 1.284400 1 Ar dyz 15 -1.161249 1 Ar dxy 9778 9779 Vector 18 Occ=0.000000D+00 E= 1.046514D+00 9780 MO Center= 1.4D-16, 5.0D-17, 3.9D-17, r^2= 5.8D-01 9781 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9782 ----- ------------ --------------- ----- ------------ --------------- 9783 16 1.514903 1 Ar dxz 15 0.629994 1 Ar dxy 9784 18 0.546012 1 Ar dyz 9785 9786 Vector 19 Occ=0.000000D+00 E= 4.396145D+00 9787 MO Center= -3.7D-17, -2.0D-17, -2.7D-17, r^2= 6.5D-01 9788 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9789 ----- ------------ --------------- ----- ------------ --------------- 9790 3 3.833719 1 Ar s 14 -2.023789 1 Ar dxx 9791 17 -2.023789 1 Ar dyy 19 -2.023789 1 Ar dzz 9792 4 0.907137 1 Ar s 2 0.678423 1 Ar s 9793 1 -0.197469 1 Ar s 9794 9795 ----------------------- 9796 Performance information 9797 ----------------------- 9798 9799 Timer overhead = 5.00D-07 seconds/call 9800 9801 Nr. of calls CPU time (s) Wall time (s) GFlops 9802 --------------- ------------------- ------------------------------ ------------------- 9803Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 9804dft: 1-e 5 5 5 0.0 0.0 0.0 2.29E-4 2.31E-4 2.32E-4 4.65E-5 0.0 0.0 0.0 9805dft: gues 1 1 1 3.30E-2 3.35E-2 3.40E-2 3.36E-2 3.36E-2 3.36E-2 3.36E-2 0.0 0.0 0.0 9806dft: xc 5 5 5 0.16 0.16 0.16 0.16 0.16 0.16 3.25E-2 0.0 0.0 0.0 9807dft:xcrho 40 47 55 3.00E-2 3.35E-2 3.90E-2 3.36E-2 3.50E-2 3.64E-2 6.62E-4 0.0 0.0 0.0 9808dft:tabcd 40 47 55 2.20E-2 2.47E-2 2.80E-2 2.22E-2 2.28E-2 2.37E-2 4.32E-4 0.0 0.0 0.0 9809dft:ebf 40 47 55 1.50E-2 1.75E-2 2.00E-2 1.71E-2 1.89E-2 2.22E-2 4.03E-4 0.0 0.0 0.0 9810dft:excf 40 47 55 8.00E-3 1.30E-2 1.60E-2 1.21E-2 1.24E-2 1.27E-2 2.31E-4 0.0 0.0 0.0 9811dft:diag 6 6 6 0.0 0.0 0.0 3.99E-4 4.00E-4 4.04E-4 6.73E-5 0.0 0.0 0.0 9812dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.76E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 9813dft:bld12 5 5 5 0.0 0.0 0.0 4.99E-4 5.00E-4 5.00E-4 1.00E-4 0.0 0.0 0.0 9814dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 1.76E-3 1.76E-3 1.77E-3 3.53E-4 0.0 0.0 0.0 9815dft:fockb 5 5 5 0.16 0.16 0.16 0.16 0.16 0.16 3.26E-2 0.0 0.0 0.0 9816dft:dgemm 41 41 41 0.0 0.0 0.0 1.09E-3 1.13E-3 1.15E-3 2.80E-5 0.0 0.0 0.0 9817dft:scfen 1 1 1 0.0 1.50E-3 3.00E-3 3.64E-3 3.64E-3 3.64E-3 3.64E-3 0.0 0.0 0.0 9818dft:scf 1 1 1 0.19 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 9819dft:total 1 1 1 0.20 0.21 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 9820 9821 The average no. of pstat calls per process was 2.69D+02 9822 with a timing overhead of 1.34D-04s 9823 9824 9825 Task times cpu: 0.2s wall: 0.2s 9826 9827 9828 NWChem Input Module 9829 ------------------- 9830 9831 9832 9833 NWChem DFT Module 9834 ----------------- 9835 9836 9837 9838 9839 Summary of "ao basis" -> "ao basis" (cartesian) 9840 ------------------------------------------------------------------------------ 9841 Tag Description Shells Functions and Types 9842 ---------------- ------------------------------ ------ --------------------- 9843 Ar user specified 8 19 4s3p1d 9844 9845 9846 Caching 1-el integrals 9847 9848 General Information 9849 ------------------- 9850 SCF calculation type: DFT 9851 Wavefunction type: closed shell. 9852 No. of atoms : 1 9853 No. of electrons : 18 9854 Alpha electrons : 9 9855 Beta electrons : 9 9856 Charge : 0 9857 Spin multiplicity: 1 9858 Use of symmetry is: off; symmetry adaption is: off 9859 Maximum number of iterations: 30 9860 AO basis - number of functions: 19 9861 number of shells: 8 9862 Convergence on energy requested: 1.00D-06 9863 Convergence on density requested: 1.00D-05 9864 Convergence on gradient requested: 5.00D-04 9865 9866 XC Information 9867 -------------- 9868 Slater Exchange Functional 1.000 local 9869 VWN V Correlation Functional 1.000 local 9870 9871 Grid Information 9872 ---------------- 9873 Grid used for XC integration: medium 9874 Radial quadrature: Mura-Knowles 9875 Angular quadrature: Lebedev. 9876 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 9877 --- ---------- --------- --------- --------- 9878 Ar 1.00 88 4.0 590 9879 Grid pruning is: on 9880 Number of quadrature shells: 88 9881 Spatial weights used: Erf1 9882 9883 Convergence Information 9884 ----------------------- 9885 Convergence aids based upon iterative change in 9886 total energy or number of iterations. 9887 Levelshifting, if invoked, occurs when the 9888 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 9889 DIIS, if invoked, will attempt to extrapolate 9890 using up to (NFOCK): 10 stored Fock matrices. 9891 9892 Damping( 0%) Levelshifting(0.5) DIIS 9893 --------------- ------------------- --------------- 9894 dE on: start ASAP start 9895 dE off: 2 iters 30 iters 30 iters 9896 9897 9898 Screening Tolerance Information 9899 ------------------------------- 9900 Density screening/tol_rho: 1.00D-10 9901 AO Gaussian exp screening on grid/accAOfunc: 14 9902 CD Gaussian exp screening on grid/accCDfunc: 20 9903 XC Gaussian exp screening on grid/accXCfunc: 20 9904 Schwarz screening/accCoul: 1.00D-08 9905 9906 ================================== 9907 === Current Density Functional === 9908 ================================== 9909 9910 1.00000000 M06-HF Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 9911 9912 Superposition of Atomic Density Guess 9913 ------------------------------------- 9914 9915 Sum of atomic energies: -526.71772032 9916 9917 Non-variational initial energy 9918 ------------------------------ 9919 9920 Total energy = -526.717720 9921 1-e energy = -727.986939 9922 2-e energy = 201.269218 9923 HOMO = -0.592639 9924 LUMO = 0.610043 9925 9926 Time after variat. SCF: 4.9 9927 Time prior to 1st pass: 4.9 9928 9929 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 9930 Record size in doubles = 12289 No. of grid_pts per rec = 3070 9931 Max. records in memory = 6 Max. recs in file = 253312716 9932 9933 9934 Memory utilization after 1st SCF pass: 9935 Heap Space remaining (MW): 13.03 13031073 9936 Stack Space remaining (MW): 13.11 13107002 9937 9938 convergence iter energy DeltaE RMS-Dens Diis-err time 9939 ---------------- ----- ----------------- --------- --------- --------- ------ 9940 d= 0,ls=0.0,diis 1 -496.4137046264 -4.96D+02 2.25D-01 1.61D+01 4.9 9941 d= 0,ls=0.0,diis 2 -495.5298602398 8.84D-01 2.12D-01 1.30D+01 4.9 9942 d= 0,ls=0.0,diis 3 -496.5500304373 -1.02D+00 8.69D-02 3.23D+00 5.0 9943 d= 0,ls=0.0,diis 4 -496.9652780719 -4.15D-01 6.92D-03 4.83D-02 5.0 9944 d= 0,ls=0.0,diis 5 -496.9683928739 -3.11D-03 2.83D-03 5.56D-03 5.0 9945 Resetting Diis 9946 d= 0,ls=0.0,diis 6 -496.9689391601 -5.46D-04 2.87D-04 3.24D-05 5.1 9947 d= 0,ls=0.0,diis 7 -496.9689422101 -3.05D-06 4.17D-05 1.37D-07 5.1 9948 d= 0,ls=0.0,diis 8 -496.9689421765 3.36D-08 2.88D-05 4.66D-07 5.1 9949 d= 0,ls=0.0,diis 9 -496.9689422257 -4.92D-08 2.95D-06 3.98D-09 5.2 9950 9951 9952 Total DFT energy = -496.968942225718 9953 One electron energy = -716.388529877566 9954 Coulomb energy = 219.283299265410 9955 Exchange-Corr. energy = 0.136288386437 9956 Nuclear repulsion energy = 0.000000000000 9957 9958 Numeric. integr. density = 18.000000298452 9959 9960 Total iterative time = 0.3s 9961 9962 9963 9964 DFT Final Molecular Orbital Analysis 9965 ------------------------------------ 9966 9967 Vector 1 Occ=2.000000D+00 E=-1.071968D+02 9968 MO Center= 8.6D-19, 4.1D-19, -4.9D-18, r^2= 2.9D-03 9969 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9970 ----- ------------ --------------- ----- ------------ --------------- 9971 1 0.991863 1 Ar s 9972 9973 Vector 2 Occ=2.000000D+00 E=-8.821341D+00 9974 MO Center= 1.6D-17, 6.2D-17, 1.2D-16, r^2= 6.5D-02 9975 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9976 ----- ------------ --------------- ----- ------------ --------------- 9977 2 0.991009 1 Ar s 1 -0.302211 1 Ar s 9978 3 -0.239590 1 Ar s 9979 9980 Vector 3 Occ=2.000000D+00 E=-6.688506D+00 9981 MO Center= -1.6D-17, -2.0D-17, -4.4D-18, r^2= 5.5D-02 9982 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9983 ----- ------------ --------------- ----- ------------ --------------- 9984 6 0.767688 1 Ar py 5 -0.484880 1 Ar px 9985 7 -0.349506 1 Ar pz 9986 9987 Vector 4 Occ=2.000000D+00 E=-6.688506D+00 9988 MO Center= 2.9D-17, 4.9D-18, -1.4D-18, r^2= 5.5D-02 9989 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9990 ----- ------------ --------------- ----- ------------ --------------- 9991 5 0.828045 1 Ar px 7 -0.365980 1 Ar pz 9992 6 0.356382 1 Ar py 9993 9994 Vector 5 Occ=2.000000D+00 E=-6.688506D+00 9995 MO Center= 7.7D-18, -2.5D-17, -6.0D-17, r^2= 5.5D-02 9996 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9997 ----- ------------ --------------- ----- ------------ --------------- 9998 7 0.830970 1 Ar pz 6 0.479849 1 Ar py 9999 5 0.160751 1 Ar px 10000 10001 Vector 6 Occ=2.000000D+00 E=-3.421435D-01 10002 MO Center= 4.4D-16, 4.4D-16, 3.6D-16, r^2= 7.3D-01 10003 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10004 ----- ------------ --------------- ----- ------------ --------------- 10005 4 0.567057 1 Ar s 3 0.471658 1 Ar s 10006 2 0.426853 1 Ar s 10007 10008 Vector 7 Occ=2.000000D+00 E= 2.440206D-02 10009 MO Center= -1.3D-15, -1.2D-16, -1.1D-16, r^2= 1.3D+00 10010 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10011 ----- ------------ --------------- ----- ------------ --------------- 10012 8 0.590126 1 Ar px 11 0.515063 1 Ar px 10013 5 -0.280772 1 Ar px 9 0.159250 1 Ar py 10014 10015 Vector 8 Occ=2.000000D+00 E= 2.440206D-02 10016 MO Center= 4.4D-16, 2.0D-16, -8.3D-16, r^2= 1.3D+00 10017 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10018 ----- ------------ --------------- ----- ------------ --------------- 10019 10 0.608336 1 Ar pz 13 0.530956 1 Ar pz 10020 7 -0.289436 1 Ar pz 10021 10022 Vector 9 Occ=2.000000D+00 E= 2.440206D-02 10023 MO Center= 5.5D-16, -5.3D-16, 3.3D-16, r^2= 1.3D+00 10024 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10025 ----- ------------ --------------- ----- ------------ --------------- 10026 9 0.595504 1 Ar py 12 0.519757 1 Ar py 10027 6 -0.283330 1 Ar py 8 -0.151900 1 Ar px 10028 10029 Vector 10 Occ=0.000000D+00 E= 5.924070D-01 10030 MO Center= 9.3D-15, 1.7D-15, -5.8D-15, r^2= 2.1D+00 10031 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10032 ----- ------------ --------------- ----- ------------ --------------- 10033 8 0.964332 1 Ar px 11 -0.922596 1 Ar px 10034 10 -0.680741 1 Ar pz 13 0.651278 1 Ar pz 10035 5 -0.313797 1 Ar px 7 0.221515 1 Ar pz 10036 10037 Vector 11 Occ=0.000000D+00 E= 5.924070D-01 10038 MO Center= 2.4D-14, 2.1D-15, 3.4D-14, r^2= 2.1D+00 10039 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10040 ----- ------------ --------------- ----- ------------ --------------- 10041 10 0.971142 1 Ar pz 13 -0.929111 1 Ar pz 10042 8 0.679320 1 Ar px 11 -0.649919 1 Ar px 10043 7 -0.316013 1 Ar pz 5 -0.221053 1 Ar px 10044 10045 Vector 12 Occ=0.000000D+00 E= 5.924070D-01 10046 MO Center= -2.3D-15, 2.7D-14, 9.6D-16, r^2= 2.1D+00 10047 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10048 ----- ------------ --------------- ----- ------------ --------------- 10049 9 1.179297 1 Ar py 12 -1.128257 1 Ar py 10050 6 -0.383747 1 Ar py 10051 10052 Vector 13 Occ=0.000000D+00 E= 6.628195D-01 10053 MO Center= -2.8D-14, -2.8D-14, -2.6D-14, r^2= 1.7D+00 10054 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10055 ----- ------------ --------------- ----- ------------ --------------- 10056 4 1.953791 1 Ar s 3 -1.230128 1 Ar s 10057 14 -0.330101 1 Ar dxx 17 -0.330101 1 Ar dyy 10058 19 -0.330101 1 Ar dzz 10059 10060 Vector 14 Occ=0.000000D+00 E= 1.055139D+00 10061 MO Center= -3.3D-16, -8.7D-16, -6.8D-16, r^2= 5.8D-01 10062 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10063 ----- ------------ --------------- ----- ------------ --------------- 10064 15 1.242326 1 Ar dxy 16 1.173612 1 Ar dxz 10065 18 -0.278426 1 Ar dyz 10066 10067 Vector 15 Occ=0.000000D+00 E= 1.055139D+00 10068 MO Center= -9.8D-16, -2.5D-16, -1.8D-16, r^2= 5.8D-01 10069 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10070 ----- ------------ --------------- ----- ------------ --------------- 10071 14 0.991927 1 Ar dxx 19 -0.590051 1 Ar dzz 10072 17 -0.401876 1 Ar dyy 10073 10074 Vector 16 Occ=0.000000D+00 E= 1.055139D+00 10075 MO Center= -3.2D-16, -1.2D-15, -5.7D-16, r^2= 5.8D-01 10076 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10077 ----- ------------ --------------- ----- ------------ --------------- 10078 18 1.476699 1 Ar dyz 17 -0.436795 1 Ar dyy 10079 16 0.384635 1 Ar dxz 19 0.375711 1 Ar dzz 10080 10081 Vector 17 Occ=0.000000D+00 E= 1.055139D+00 10082 MO Center= -4.1D-17, -6.1D-16, -7.6D-16, r^2= 5.8D-01 10083 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10084 ----- ------------ --------------- ----- ------------ --------------- 10085 18 0.832227 1 Ar dyz 17 0.801338 1 Ar dyy 10086 19 -0.703944 1 Ar dzz 10087 10088 Vector 18 Occ=0.000000D+00 E= 1.055139D+00 10089 MO Center= -1.1D-15, 9.5D-17, 4.7D-17, r^2= 5.8D-01 10090 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10091 ----- ------------ --------------- ----- ------------ --------------- 10092 16 -1.211967 1 Ar dxz 15 1.198541 1 Ar dxy 10093 18 0.221889 1 Ar dyz 10094 10095 Vector 19 Occ=0.000000D+00 E= 4.450638D+00 10096 MO Center= -1.4D-16, -1.2D-16, -1.3D-16, r^2= 6.1D-01 10097 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10098 ----- ------------ --------------- ----- ------------ --------------- 10099 3 3.879271 1 Ar s 14 -2.012398 1 Ar dxx 10100 17 -2.012398 1 Ar dyy 19 -2.012398 1 Ar dzz 10101 4 0.856954 1 Ar s 2 0.740250 1 Ar s 10102 1 -0.223743 1 Ar s 10103 10104 ----------------------- 10105 Performance information 10106 ----------------------- 10107 10108 Timer overhead = 5.00D-07 seconds/call 10109 10110 Nr. of calls CPU time (s) Wall time (s) GFlops 10111 --------------- ------------------- ------------------------------ ------------------- 10112Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 10113dft: 1-e 9 9 9 9.99E-4 1.00E-3 1.00E-3 4.13E-4 4.15E-4 4.17E-4 4.63E-5 0.0 0.0 0.0 10114dft: gues 1 1 1 3.00E-2 3.27E-2 3.40E-2 3.39E-2 3.39E-2 3.39E-2 3.39E-2 0.0 0.0 0.0 10115dft: xc 9 9 9 0.27 0.28 0.28 0.28 0.28 0.28 3.14E-2 0.0 0.0 0.0 10116dft:xcrho 63 85 108 6.00E-2 6.25E-2 6.70E-2 6.11E-2 6.29E-2 6.50E-2 6.02E-4 0.0 0.0 0.0 10117dft:tabcd 63 85 108 3.50E-2 4.00E-2 4.30E-2 3.95E-2 4.09E-2 4.32E-2 4.00E-4 0.0 0.0 0.0 10118dft:ebf 63 85 108 2.90E-2 3.27E-2 4.30E-2 3.08E-2 3.42E-2 4.36E-2 4.04E-4 0.0 0.0 0.0 10119dft:excf 63 85 108 2.30E-2 2.70E-2 3.10E-2 2.58E-2 2.71E-2 2.86E-2 2.65E-4 0.0 0.0 0.0 10120dft:diag 10 10 10 0.0 0.0 0.0 6.73E-4 6.76E-4 6.78E-4 6.78E-5 0.0 0.0 0.0 10121dft:vcoul 9 9 9 0.0 0.0 0.0 6.82E-5 6.98E-5 7.13E-5 7.92E-6 0.0 0.0 0.0 10122dft:bld12 9 9 9 2.00E-3 2.00E-3 2.00E-3 9.13E-4 9.14E-4 9.15E-4 1.02E-4 0.0 0.0 0.0 10123dft:diis 9 9 9 4.00E-3 4.00E-3 4.00E-3 3.23E-3 3.23E-3 3.24E-3 3.60E-4 0.0 0.0 0.0 10124dft:fockb 9 9 9 0.27 0.28 0.28 0.28 0.28 0.28 3.15E-2 0.0 0.0 0.0 10125dft:dgemm 73 73 73 2.00E-3 2.00E-3 2.00E-3 1.96E-3 2.03E-3 2.05E-3 2.81E-5 0.0 0.0 0.0 10126dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 3.59E-3 3.59E-3 3.59E-3 3.59E-3 0.0 0.0 0.0 10127dft:scf 1 1 1 0.32 0.32 0.32 0.33 0.33 0.33 0.33 0.0 0.0 0.0 10128dft:total 1 1 1 0.33 0.33 0.34 0.34 0.34 0.34 0.34 0.0 0.0 0.0 10129 10130 The average no. of pstat calls per process was 4.81D+02 10131 with a timing overhead of 2.40D-04s 10132 10133 10134 Task times cpu: 0.3s wall: 0.4s 10135 10136 10137 NWChem Input Module 10138 ------------------- 10139 10140 10141 10142 NWChem DFT Module 10143 ----------------- 10144 10145 10146 10147 10148 Summary of "ao basis" -> "ao basis" (cartesian) 10149 ------------------------------------------------------------------------------ 10150 Tag Description Shells Functions and Types 10151 ---------------- ------------------------------ ------ --------------------- 10152 Ar user specified 8 19 4s3p1d 10153 10154 10155 Caching 1-el integrals 10156 10157 General Information 10158 ------------------- 10159 SCF calculation type: DFT 10160 Wavefunction type: closed shell. 10161 No. of atoms : 1 10162 No. of electrons : 18 10163 Alpha electrons : 9 10164 Beta electrons : 9 10165 Charge : 0 10166 Spin multiplicity: 1 10167 Use of symmetry is: off; symmetry adaption is: off 10168 Maximum number of iterations: 30 10169 AO basis - number of functions: 19 10170 number of shells: 8 10171 Convergence on energy requested: 1.00D-06 10172 Convergence on density requested: 1.00D-05 10173 Convergence on gradient requested: 5.00D-04 10174 10175 XC Information 10176 -------------- 10177 Slater Exchange Functional 1.000 local 10178 VWN V Correlation Functional 1.000 local 10179 10180 Grid Information 10181 ---------------- 10182 Grid used for XC integration: medium 10183 Radial quadrature: Mura-Knowles 10184 Angular quadrature: Lebedev. 10185 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 10186 --- ---------- --------- --------- --------- 10187 Ar 1.00 88 4.0 590 10188 Grid pruning is: on 10189 Number of quadrature shells: 88 10190 Spatial weights used: Erf1 10191 10192 Convergence Information 10193 ----------------------- 10194 Convergence aids based upon iterative change in 10195 total energy or number of iterations. 10196 Levelshifting, if invoked, occurs when the 10197 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 10198 DIIS, if invoked, will attempt to extrapolate 10199 using up to (NFOCK): 10 stored Fock matrices. 10200 10201 Damping( 0%) Levelshifting(0.5) DIIS 10202 --------------- ------------------- --------------- 10203 dE on: start ASAP start 10204 dE off: 2 iters 30 iters 30 iters 10205 10206 10207 Screening Tolerance Information 10208 ------------------------------- 10209 Density screening/tol_rho: 1.00D-10 10210 AO Gaussian exp screening on grid/accAOfunc: 14 10211 CD Gaussian exp screening on grid/accCDfunc: 20 10212 XC Gaussian exp screening on grid/accXCfunc: 20 10213 Schwarz screening/accCoul: 1.00D-08 10214 10215 ================================== 10216 === Current Density Functional === 10217 ================================== 10218 10219 0.52230000 Hartree-Fock Exchange 10220 1.00000000 M08-HX Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 10221 10222 Superposition of Atomic Density Guess 10223 ------------------------------------- 10224 10225 Sum of atomic energies: -526.71772032 10226 10227 Non-variational initial energy 10228 ------------------------------ 10229 10230 Total energy = -526.717720 10231 1-e energy = -727.986939 10232 2-e energy = 201.269218 10233 HOMO = -0.592639 10234 LUMO = 0.610043 10235 10236 Time after variat. SCF: 5.2 10237 Time prior to 1st pass: 5.2 10238 10239 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 10240 Record size in doubles = 12289 No. of grid_pts per rec = 3070 10241 Max. records in memory = 6 Max. recs in file = 253312716 10242 10243 10244 Memory utilization after 1st SCF pass: 10245 Heap Space remaining (MW): 13.03 13031073 10246 Stack Space remaining (MW): 13.11 13107002 10247 10248 convergence iter energy DeltaE RMS-Dens Diis-err time 10249 ---------------- ----- ----------------- --------- --------- --------- ------ 10250 d= 0,ls=0.0,diis 1 -526.9815381579 -5.27D+02 1.07D-02 3.92D-01 5.3 10251 d= 0,ls=0.0,diis 2 -526.9877043110 -6.17D-03 3.30D-03 2.15D-03 5.3 10252 d= 0,ls=0.0,diis 3 -526.9878201863 -1.16D-04 1.28D-03 5.62D-04 5.3 10253 d= 0,ls=0.0,diis 4 -526.9878861825 -6.60D-05 1.20D-04 5.81D-06 5.3 10254 d= 0,ls=0.0,diis 5 -526.9878868365 -6.54D-07 1.40D-06 5.71D-10 5.4 10255 10256 10257 Total DFT energy = -526.987886836466 10258 One electron energy = -727.641269208459 10259 Coulomb energy = 230.972759564468 10260 Exchange-Corr. energy = -30.319377192475 10261 Nuclear repulsion energy = 0.000000000000 10262 10263 Numeric. integr. density = 18.000000122170 10264 10265 Total iterative time = 0.2s 10266 10267 10268 10269 DFT Final Molecular Orbital Analysis 10270 ------------------------------------ 10271 10272 Vector 1 Occ=2.000000D+00 E=-1.162703D+02 10273 MO Center= -5.9D-19, 5.0D-19, -5.8D-18, r^2= 2.8D-03 10274 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10275 ----- ------------ --------------- ----- ------------ --------------- 10276 1 0.995906 1 Ar s 10277 10278 Vector 2 Occ=2.000000D+00 E=-1.140276D+01 10279 MO Center= -2.9D-17, 6.1D-17, 2.5D-16, r^2= 5.8D-02 10280 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10281 ----- ------------ --------------- ----- ------------ --------------- 10282 2 1.041179 1 Ar s 1 -0.310622 1 Ar s 10283 10284 Vector 3 Occ=2.000000D+00 E=-9.002039D+00 10285 MO Center= 7.2D-17, 7.6D-17, -1.4D-16, r^2= 5.0D-02 10286 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10287 ----- ------------ --------------- ----- ------------ --------------- 10288 7 0.843222 1 Ar pz 6 -0.389124 1 Ar py 10289 5 -0.361031 1 Ar px 10290 10291 Vector 4 Occ=2.000000D+00 E=-9.002039D+00 10292 MO Center= 3.6D-17, 5.3D-18, 9.6D-18, r^2= 5.0D-02 10293 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10294 ----- ------------ --------------- ----- ------------ --------------- 10295 5 0.918640 1 Ar px 6 -0.282289 1 Ar py 10296 7 0.263054 1 Ar pz 10297 10298 Vector 5 Occ=2.000000D+00 E=-9.002039D+00 10299 MO Center= -9.7D-18, -1.2D-16, -3.2D-17, r^2= 5.0D-02 10300 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10301 ----- ------------ --------------- ----- ------------ --------------- 10302 6 0.872742 1 Ar py 7 0.461047 1 Ar pz 10303 10304 Vector 6 Occ=2.000000D+00 E=-1.021680D+00 10305 MO Center= -2.1D-16, 1.6D-16, -1.5D-16, r^2= 6.6D-01 10306 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10307 ----- ------------ --------------- ----- ------------ --------------- 10308 3 0.660297 1 Ar s 4 0.477161 1 Ar s 10309 2 0.406500 1 Ar s 10310 10311 Vector 7 Occ=2.000000D+00 E=-4.618813D-01 10312 MO Center= -4.4D-17, -1.8D-16, 1.3D-16, r^2= 9.5D-01 10313 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10314 ----- ------------ --------------- ----- ------------ --------------- 10315 9 0.572873 1 Ar py 10 -0.544385 1 Ar pz 10316 12 0.245431 1 Ar py 13 -0.233226 1 Ar pz 10317 6 -0.223823 1 Ar py 7 0.212693 1 Ar pz 10318 8 -0.154732 1 Ar px 10319 10320 Vector 8 Occ=2.000000D+00 E=-4.618813D-01 10321 MO Center= 1.0D-16, 6.8D-17, 9.5D-17, r^2= 9.5D-01 10322 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10323 ----- ------------ --------------- ----- ------------ --------------- 10324 8 0.787114 1 Ar px 11 0.337217 1 Ar px 10325 5 -0.307528 1 Ar px 10 -0.158337 1 Ar pz 10326 10327 Vector 9 Occ=2.000000D+00 E=-4.618813D-01 10328 MO Center= -3.7D-17, -4.5D-17, -6.8D-17, r^2= 9.5D-01 10329 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10330 ----- ------------ --------------- ----- ------------ --------------- 10331 10 0.571887 1 Ar pz 9 0.562526 1 Ar py 10332 13 0.245009 1 Ar pz 12 0.240998 1 Ar py 10333 7 -0.223438 1 Ar pz 6 -0.219781 1 Ar py 10334 10335 Vector 10 Occ=0.000000D+00 E= 4.842936D-01 10336 MO Center= -1.0D-15, 2.0D-16, 4.7D-17, r^2= 2.5D+00 10337 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10338 ----- ------------ --------------- ----- ------------ --------------- 10339 11 1.179627 1 Ar px 8 -1.044945 1 Ar px 10340 5 0.293090 1 Ar px 12 -0.261290 1 Ar py 10341 9 0.231458 1 Ar py 10342 10343 Vector 11 Occ=0.000000D+00 E= 4.842936D-01 10344 MO Center= 3.5D-16, 1.9D-15, 1.2D-16, r^2= 2.5D+00 10345 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10346 ----- ------------ --------------- ----- ------------ --------------- 10347 12 1.175434 1 Ar py 9 -1.041231 1 Ar py 10348 6 0.292048 1 Ar py 11 0.261934 1 Ar px 10349 8 -0.232028 1 Ar px 10350 10351 Vector 12 Occ=0.000000D+00 E= 4.842936D-01 10352 MO Center= -1.9D-17, -6.6D-17, 1.1D-15, r^2= 2.5D+00 10353 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10354 ----- ------------ --------------- ----- ------------ --------------- 10355 13 1.204120 1 Ar pz 10 -1.066643 1 Ar pz 10356 7 0.299175 1 Ar pz 10357 10358 Vector 13 Occ=0.000000D+00 E= 5.891525D-01 10359 MO Center= 7.1D-16, -1.9D-15, -1.3D-15, r^2= 1.7D+00 10360 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10361 ----- ------------ --------------- ----- ------------ --------------- 10362 4 1.948988 1 Ar s 3 -1.353857 1 Ar s 10363 14 -0.247877 1 Ar dxx 17 -0.247877 1 Ar dyy 10364 19 -0.247877 1 Ar dzz 10365 10366 Vector 14 Occ=0.000000D+00 E= 1.026508D+00 10367 MO Center= 5.7D-18, -2.8D-16, -1.6D-16, r^2= 5.8D-01 10368 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10369 ----- ------------ --------------- ----- ------------ --------------- 10370 17 0.962715 1 Ar dyy 19 -0.703748 1 Ar dzz 10371 14 -0.258967 1 Ar dxx 10372 10373 Vector 15 Occ=0.000000D+00 E= 1.026508D+00 10374 MO Center= 2.1D-16, -2.3D-17, -2.1D-17, r^2= 5.8D-01 10375 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10376 ----- ------------ --------------- ----- ------------ --------------- 10377 14 0.961095 1 Ar dxx 19 -0.697517 1 Ar dzz 10378 17 -0.263578 1 Ar dyy 16 -0.182212 1 Ar dxz 10379 10380 Vector 16 Occ=0.000000D+00 E= 1.026508D+00 10381 MO Center= 8.6D-17, 7.1D-17, 1.7D-16, r^2= 5.8D-01 10382 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10383 ----- ------------ --------------- ----- ------------ --------------- 10384 16 1.432234 1 Ar dxz 18 0.927341 1 Ar dyz 10385 15 0.195814 1 Ar dxy 10386 10387 Vector 17 Occ=0.000000D+00 E= 1.026508D+00 10388 MO Center= 9.4D-17, -1.1D-16, -2.6D-17, r^2= 5.8D-01 10389 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10390 ----- ------------ --------------- ----- ------------ --------------- 10391 18 1.458736 1 Ar dyz 16 -0.906265 1 Ar dxz 10392 15 -0.199103 1 Ar dxy 10393 10394 Vector 18 Occ=0.000000D+00 E= 1.026508D+00 10395 MO Center= 5.2D-17, 3.5D-17, -1.5D-18, r^2= 5.8D-01 10396 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10397 ----- ------------ --------------- ----- ------------ --------------- 10398 15 1.709328 1 Ar dxy 16 -0.271064 1 Ar dxz 10399 10400 Vector 19 Occ=0.000000D+00 E= 4.350239D+00 10401 MO Center= 2.8D-17, 2.3D-17, -2.7D-17, r^2= 6.6D-01 10402 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10403 ----- ------------ --------------- ----- ------------ --------------- 10404 3 3.817586 1 Ar s 14 -2.026002 1 Ar dxx 10405 17 -2.026002 1 Ar dyy 19 -2.026002 1 Ar dzz 10406 4 0.920339 1 Ar s 2 0.681660 1 Ar s 10407 1 -0.198079 1 Ar s 10408 10409 ----------------------- 10410 Performance information 10411 ----------------------- 10412 10413 Timer overhead = 5.00D-07 seconds/call 10414 10415 Nr. of calls CPU time (s) Wall time (s) GFlops 10416 --------------- ------------------- ------------------------------ ------------------- 10417Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 10418dft: 1-e 5 5 5 0.0 7.50E-4 1.00E-3 2.36E-4 2.36E-4 2.36E-4 4.73E-5 0.0 0.0 0.0 10419dft: gues 1 1 1 3.30E-2 3.35E-2 3.40E-2 3.34E-2 3.34E-2 3.34E-2 3.34E-2 0.0 0.0 0.0 10420dft: xc 5 5 5 0.16 0.16 0.16 0.16 0.16 0.16 3.23E-2 0.0 0.0 0.0 10421dft:xcrho 35 47 60 3.30E-2 3.47E-2 3.80E-2 3.35E-2 3.50E-2 3.67E-2 6.12E-4 0.0 0.0 0.0 10422dft:tabcd 35 47 60 2.20E-2 2.37E-2 2.80E-2 2.22E-2 2.29E-2 2.35E-2 3.92E-4 0.0 0.0 0.0 10423dft:ebf 35 47 60 1.70E-2 1.87E-2 2.20E-2 1.74E-2 1.89E-2 2.22E-2 3.70E-4 0.0 0.0 0.0 10424dft:excf 35 47 60 1.00E-2 1.40E-2 1.60E-2 1.25E-2 1.28E-2 1.34E-2 2.24E-4 0.0 0.0 0.0 10425dft:diag 6 6 6 0.0 0.0 0.0 4.04E-4 4.06E-4 4.08E-4 6.81E-5 0.0 0.0 0.0 10426dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.85E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 10427dft:bld12 5 5 5 0.0 0.0 0.0 4.97E-4 4.97E-4 4.98E-4 9.96E-5 0.0 0.0 0.0 10428dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 1.76E-3 1.76E-3 1.76E-3 3.53E-4 0.0 0.0 0.0 10429dft:fockb 5 5 5 0.16 0.16 0.16 0.16 0.16 0.16 3.24E-2 0.0 0.0 0.0 10430dft:dgemm 41 41 41 0.0 0.0 0.0 1.09E-3 1.13E-3 1.14E-3 2.79E-5 0.0 0.0 0.0 10431dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 3.60E-3 3.60E-3 3.60E-3 3.60E-3 0.0 0.0 0.0 10432dft:scf 1 1 1 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 10433dft:total 1 1 1 0.21 0.21 0.21 0.22 0.22 0.22 0.22 0.0 0.0 0.0 10434 10435 The average no. of pstat calls per process was 2.69D+02 10436 with a timing overhead of 1.34D-04s 10437 10438 10439 Task times cpu: 0.2s wall: 0.2s 10440 10441 10442 NWChem Input Module 10443 ------------------- 10444 10445 10446 10447 NWChem DFT Module 10448 ----------------- 10449 10450 10451 10452 10453 Summary of "ao basis" -> "ao basis" (cartesian) 10454 ------------------------------------------------------------------------------ 10455 Tag Description Shells Functions and Types 10456 ---------------- ------------------------------ ------ --------------------- 10457 Ar user specified 8 19 4s3p1d 10458 10459 10460 Caching 1-el integrals 10461 10462 General Information 10463 ------------------- 10464 SCF calculation type: DFT 10465 Wavefunction type: closed shell. 10466 No. of atoms : 1 10467 No. of electrons : 18 10468 Alpha electrons : 9 10469 Beta electrons : 9 10470 Charge : 0 10471 Spin multiplicity: 1 10472 Use of symmetry is: off; symmetry adaption is: off 10473 Maximum number of iterations: 30 10474 AO basis - number of functions: 19 10475 number of shells: 8 10476 Convergence on energy requested: 1.00D-06 10477 Convergence on density requested: 1.00D-05 10478 Convergence on gradient requested: 5.00D-04 10479 10480 XC Information 10481 -------------- 10482 Slater Exchange Functional 1.000 local 10483 VWN V Correlation Functional 1.000 local 10484 10485 Grid Information 10486 ---------------- 10487 Grid used for XC integration: medium 10488 Radial quadrature: Mura-Knowles 10489 Angular quadrature: Lebedev. 10490 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 10491 --- ---------- --------- --------- --------- 10492 Ar 1.00 88 4.0 590 10493 Grid pruning is: on 10494 Number of quadrature shells: 88 10495 Spatial weights used: Erf1 10496 10497 Convergence Information 10498 ----------------------- 10499 Convergence aids based upon iterative change in 10500 total energy or number of iterations. 10501 Levelshifting, if invoked, occurs when the 10502 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 10503 DIIS, if invoked, will attempt to extrapolate 10504 using up to (NFOCK): 10 stored Fock matrices. 10505 10506 Damping( 0%) Levelshifting(0.5) DIIS 10507 --------------- ------------------- --------------- 10508 dE on: start ASAP start 10509 dE off: 2 iters 30 iters 30 iters 10510 10511 10512 Screening Tolerance Information 10513 ------------------------------- 10514 Density screening/tol_rho: 1.00D-10 10515 AO Gaussian exp screening on grid/accAOfunc: 14 10516 CD Gaussian exp screening on grid/accCDfunc: 20 10517 XC Gaussian exp screening on grid/accXCfunc: 20 10518 Schwarz screening/accCoul: 1.00D-08 10519 10520 ================================== 10521 === Current Density Functional === 10522 ================================== 10523 10524 0.56790000 Hartree-Fock Exchange 10525 1.00000000 M08-SO Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 10526 10527 Superposition of Atomic Density Guess 10528 ------------------------------------- 10529 10530 Sum of atomic energies: -526.71772032 10531 10532 Non-variational initial energy 10533 ------------------------------ 10534 10535 Total energy = -526.717720 10536 1-e energy = -727.986939 10537 2-e energy = 201.269218 10538 HOMO = -0.592639 10539 LUMO = 0.610043 10540 10541 Time after variat. SCF: 5.4 10542 Time prior to 1st pass: 5.4 10543 10544 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 10545 Record size in doubles = 12289 No. of grid_pts per rec = 3070 10546 Max. records in memory = 6 Max. recs in file = 253312716 10547 10548 10549 Memory utilization after 1st SCF pass: 10550 Heap Space remaining (MW): 13.03 13031073 10551 Stack Space remaining (MW): 13.11 13107002 10552 10553 convergence iter energy DeltaE RMS-Dens Diis-err time 10554 ---------------- ----- ----------------- --------- --------- --------- ------ 10555 d= 0,ls=0.0,diis 1 -526.9364589799 -5.27D+02 1.15D-02 4.11D-01 5.5 10556 d= 0,ls=0.0,diis 2 -526.9434923183 -7.03D-03 3.78D-03 2.62D-03 5.5 10557 d= 0,ls=0.0,diis 3 -526.9436455045 -1.53D-04 1.52D-03 8.28D-04 5.5 10558 d= 0,ls=0.0,diis 4 -526.9437459689 -1.00D-04 9.69D-05 3.85D-06 5.6 10559 d= 0,ls=0.0,diis 5 -526.9437464198 -4.51D-07 3.94D-06 3.31D-09 5.6 10560 10561 10562 Total DFT energy = -526.943746419799 10563 One electron energy = -727.594102669102 10564 Coulomb energy = 230.920690004996 10565 Exchange-Corr. energy = -30.270333755693 10566 Nuclear repulsion energy = 0.000000000000 10567 10568 Numeric. integr. density = 18.000000123946 10569 10570 Total iterative time = 0.2s 10571 10572 10573 10574 DFT Final Molecular Orbital Analysis 10575 ------------------------------------ 10576 10577 Vector 1 Occ=2.000000D+00 E=-1.162551D+02 10578 MO Center= -2.1D-18, 2.8D-18, -4.2D-19, r^2= 2.8D-03 10579 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10580 ----- ------------ --------------- ----- ------------ --------------- 10581 1 0.996075 1 Ar s 10582 10583 Vector 2 Occ=2.000000D+00 E=-1.138025D+01 10584 MO Center= 1.0D-16, 1.8D-16, 5.3D-17, r^2= 5.8D-02 10585 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10586 ----- ------------ --------------- ----- ------------ --------------- 10587 2 1.040461 1 Ar s 1 -0.310026 1 Ar s 10588 10589 Vector 3 Occ=2.000000D+00 E=-8.984820D+00 10590 MO Center= -7.0D-17, -2.7D-17, 4.9D-17, r^2= 5.0D-02 10591 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10592 ----- ------------ --------------- ----- ------------ --------------- 10593 5 0.732847 1 Ar px 7 -0.553609 1 Ar pz 10594 6 0.385932 1 Ar py 10595 10596 Vector 4 Occ=2.000000D+00 E=-8.984820D+00 10597 MO Center= 6.7D-17, -9.9D-17, -3.2D-17, r^2= 5.0D-02 10598 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10599 ----- ------------ --------------- ----- ------------ --------------- 10600 6 0.917382 1 Ar py 5 -0.278652 1 Ar px 10601 7 0.270657 1 Ar pz 10602 10603 Vector 5 Occ=2.000000D+00 E=-8.984820D+00 10604 MO Center= -1.0D-16, -4.1D-19, -1.2D-16, r^2= 5.0D-02 10605 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10606 ----- ------------ --------------- ----- ------------ --------------- 10607 7 0.782786 1 Ar pz 5 0.614637 1 Ar px 10608 10609 Vector 6 Occ=2.000000D+00 E=-1.016192D+00 10610 MO Center= 1.5D-16, -3.0D-16, 1.3D-16, r^2= 6.6D-01 10611 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10612 ----- ------------ --------------- ----- ------------ --------------- 10613 3 0.666745 1 Ar s 4 0.466396 1 Ar s 10614 2 0.406561 1 Ar s 10615 10616 Vector 7 Occ=2.000000D+00 E=-4.582791D-01 10617 MO Center= -4.3D-16, 3.3D-16, 1.0D-16, r^2= 9.5D-01 10618 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10619 ----- ------------ --------------- ----- ------------ --------------- 10620 8 0.581762 1 Ar px 9 -0.462624 1 Ar py 10621 10 -0.303980 1 Ar pz 11 0.251768 1 Ar px 10622 5 -0.227583 1 Ar px 12 -0.200209 1 Ar py 10623 6 0.180977 1 Ar py 10624 10625 Vector 8 Occ=2.000000D+00 E=-4.582791D-01 10626 MO Center= 1.3D-16, 3.5D-16, -3.6D-17, r^2= 9.5D-01 10627 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10628 ----- ------------ --------------- ----- ------------ --------------- 10629 9 0.656301 1 Ar py 8 0.416153 1 Ar px 10630 12 0.284026 1 Ar py 6 -0.256742 1 Ar py 10631 10 -0.202377 1 Ar pz 11 0.180098 1 Ar px 10632 5 -0.162797 1 Ar px 10633 10634 Vector 9 Occ=2.000000D+00 E=-4.582791D-01 10635 MO Center= 2.0D-16, -2.2D-17, -1.2D-17, r^2= 9.5D-01 10636 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10637 ----- ------------ --------------- ----- ------------ --------------- 10638 10 0.715200 1 Ar pz 8 0.365022 1 Ar px 10639 13 0.309515 1 Ar pz 7 -0.279783 1 Ar pz 10640 11 0.157970 1 Ar px 10641 10642 Vector 10 Occ=0.000000D+00 E= 4.727923D-01 10643 MO Center= -1.6D-16, 4.5D-17, -1.0D-15, r^2= 2.5D+00 10644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10645 ----- ------------ --------------- ----- ------------ --------------- 10646 13 1.193175 1 Ar pz 10 -1.059241 1 Ar pz 10647 7 0.297612 1 Ar pz 11 0.185890 1 Ar px 10648 8 -0.165024 1 Ar px 10649 10650 Vector 11 Occ=0.000000D+00 E= 4.727923D-01 10651 MO Center= 1.7D-15, -3.3D-16, -2.2D-16, r^2= 2.5D+00 10652 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10653 ----- ------------ --------------- ----- ------------ --------------- 10654 11 1.167902 1 Ar px 8 -1.036805 1 Ar px 10655 5 0.291308 1 Ar px 12 -0.245589 1 Ar py 10656 9 0.218022 1 Ar py 13 -0.184604 1 Ar pz 10657 10 0.163883 1 Ar pz 10658 10659 Vector 12 Occ=0.000000D+00 E= 4.727923D-01 10660 MO Center= 3.7D-16, 1.8D-15, 2.7D-17, r^2= 2.5D+00 10661 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10662 ----- ------------ --------------- ----- ------------ --------------- 10663 12 1.182331 1 Ar py 9 -1.049615 1 Ar py 10664 6 0.294907 1 Ar py 11 0.244618 1 Ar px 10665 8 -0.217160 1 Ar px 10666 10667 Vector 13 Occ=0.000000D+00 E= 5.690982D-01 10668 MO Center= -1.9D-15, -1.4D-15, 1.2D-15, r^2= 1.7D+00 10669 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10670 ----- ------------ --------------- ----- ------------ --------------- 10671 4 1.959525 1 Ar s 3 -1.316785 1 Ar s 10672 14 -0.265663 1 Ar dxx 17 -0.265663 1 Ar dyy 10673 19 -0.265663 1 Ar dzz 10674 10675 Vector 14 Occ=0.000000D+00 E= 1.015870D+00 10676 MO Center= 5.1D-17, -8.1D-17, -5.6D-17, r^2= 5.8D-01 10677 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10678 ----- ------------ --------------- ----- ------------ --------------- 10679 15 1.002814 1 Ar dxy 16 -0.664451 1 Ar dxz 10680 17 -0.626391 1 Ar dyy 18 0.611180 1 Ar dyz 10681 14 0.336811 1 Ar dxx 19 0.289581 1 Ar dzz 10682 10683 Vector 15 Occ=0.000000D+00 E= 1.015870D+00 10684 MO Center= -1.9D-16, -1.6D-17, -9.1D-17, r^2= 5.8D-01 10685 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10686 ----- ------------ --------------- ----- ------------ --------------- 10687 15 0.795933 1 Ar dxy 17 0.759597 1 Ar dyy 10688 18 0.580998 1 Ar dyz 14 -0.544057 1 Ar dxx 10689 16 -0.435944 1 Ar dxz 19 -0.215540 1 Ar dzz 10690 10691 Vector 16 Occ=0.000000D+00 E= 1.015870D+00 10692 MO Center= -1.5D-16, -1.9D-18, -7.5D-17, r^2= 5.8D-01 10693 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10694 ----- ------------ --------------- ----- ------------ --------------- 10695 19 0.930962 1 Ar dzz 14 -0.767612 1 Ar dxx 10696 15 -0.169959 1 Ar dxy 17 -0.163349 1 Ar dyy 10697 10698 Vector 17 Occ=0.000000D+00 E= 1.015870D+00 10699 MO Center= -8.8D-17, 6.1D-18, 7.4D-17, r^2= 5.8D-01 10700 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10701 ----- ------------ --------------- ----- ------------ --------------- 10702 16 1.440467 1 Ar dxz 18 0.911613 1 Ar dyz 10703 15 0.284805 1 Ar dxy 10704 10705 Vector 18 Occ=0.000000D+00 E= 1.015870D+00 10706 MO Center= 4.3D-17, -2.7D-16, -3.4D-18, r^2= 5.8D-01 10707 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10708 ----- ------------ --------------- ----- ------------ --------------- 10709 18 -1.205069 1 Ar dyz 15 1.118416 1 Ar dxy 10710 16 0.541548 1 Ar dxz 10711 10712 Vector 19 Occ=0.000000D+00 E= 4.251374D+00 10713 MO Center= -2.7D-17, -4.4D-17, -3.4D-17, r^2= 6.5D-01 10714 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10715 ----- ------------ --------------- ----- ------------ --------------- 10716 3 3.829409 1 Ar s 14 -2.023759 1 Ar dxx 10717 17 -2.023759 1 Ar dyy 19 -2.023759 1 Ar dzz 10718 4 0.903325 1 Ar s 2 0.682818 1 Ar s 10719 1 -0.199005 1 Ar s 10720 10721 ----------------------- 10722 Performance information 10723 ----------------------- 10724 10725 Timer overhead = 5.00D-07 seconds/call 10726 10727 Nr. of calls CPU time (s) Wall time (s) GFlops 10728 --------------- ------------------- ------------------------------ ------------------- 10729Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 10730dft: 1-e 5 5 5 0.0 0.0 0.0 2.26E-4 2.27E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 10731dft: gues 1 1 1 3.10E-2 3.17E-2 3.20E-2 3.32E-2 3.32E-2 3.32E-2 3.32E-2 0.0 0.0 0.0 10732dft: xc 5 5 5 0.16 0.16 0.16 0.16 0.16 0.16 3.24E-2 0.0 0.0 0.0 10733dft:xcrho 35 47 55 3.10E-2 3.47E-2 3.80E-2 3.36E-2 3.48E-2 3.61E-2 6.56E-4 0.0 0.0 0.0 10734dft:tabcd 35 47 55 2.10E-2 2.22E-2 2.30E-2 2.20E-2 2.28E-2 2.36E-2 4.30E-4 0.0 0.0 0.0 10735dft:ebf 35 47 55 1.80E-2 1.92E-2 2.10E-2 1.71E-2 1.89E-2 2.23E-2 4.05E-4 0.0 0.0 0.0 10736dft:excf 35 47 55 1.00E-2 1.30E-2 1.60E-2 1.23E-2 1.28E-2 1.35E-2 2.46E-4 0.0 0.0 0.0 10737dft:diag 6 6 6 0.0 7.50E-4 1.00E-3 4.03E-4 4.04E-4 4.06E-4 6.77E-5 0.0 0.0 0.0 10738dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.85E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 10739dft:bld12 5 5 5 0.0 0.0 0.0 5.02E-4 5.03E-4 5.03E-4 1.01E-4 0.0 0.0 0.0 10740dft:diis 5 5 5 0.0 5.00E-4 1.00E-3 1.76E-3 1.76E-3 1.77E-3 3.53E-4 0.0 0.0 0.0 10741dft:fockb 5 5 5 0.16 0.16 0.16 0.16 0.16 0.16 3.25E-2 0.0 0.0 0.0 10742dft:dgemm 41 41 41 0.0 0.0 0.0 1.09E-3 1.13E-3 1.14E-3 2.79E-5 0.0 0.0 0.0 10743dft:scfen 1 1 1 0.0 2.25E-3 4.00E-3 3.71E-3 3.71E-3 3.71E-3 3.71E-3 0.0 0.0 0.0 10744dft:scf 1 1 1 0.20 0.20 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 10745dft:total 1 1 1 0.21 0.21 0.21 0.22 0.22 0.22 0.22 0.0 0.0 0.0 10746 10747 The average no. of pstat calls per process was 2.69D+02 10748 with a timing overhead of 1.34D-04s 10749 10750 10751 Task times cpu: 0.2s wall: 0.2s 10752 10753 10754 NWChem Input Module 10755 ------------------- 10756 10757 10758 10759 NWChem DFT Module 10760 ----------------- 10761 10762 10763 10764 10765 Summary of "ao basis" -> "ao basis" (cartesian) 10766 ------------------------------------------------------------------------------ 10767 Tag Description Shells Functions and Types 10768 ---------------- ------------------------------ ------ --------------------- 10769 Ar user specified 8 19 4s3p1d 10770 10771 10772 Caching 1-el integrals 10773 10774 General Information 10775 ------------------- 10776 SCF calculation type: DFT 10777 Wavefunction type: closed shell. 10778 No. of atoms : 1 10779 No. of electrons : 18 10780 Alpha electrons : 9 10781 Beta electrons : 9 10782 Charge : 0 10783 Spin multiplicity: 1 10784 Use of symmetry is: off; symmetry adaption is: off 10785 Maximum number of iterations: 30 10786 AO basis - number of functions: 19 10787 number of shells: 8 10788 Convergence on energy requested: 1.00D-06 10789 Convergence on density requested: 1.00D-05 10790 Convergence on gradient requested: 5.00D-04 10791 10792 XC Information 10793 -------------- 10794 Slater Exchange Functional 1.000 local 10795 VWN V Correlation Functional 1.000 local 10796 10797 Grid Information 10798 ---------------- 10799 Grid used for XC integration: medium 10800 Radial quadrature: Mura-Knowles 10801 Angular quadrature: Lebedev. 10802 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 10803 --- ---------- --------- --------- --------- 10804 Ar 1.00 88 4.0 590 10805 Grid pruning is: on 10806 Number of quadrature shells: 88 10807 Spatial weights used: Erf1 10808 10809 Convergence Information 10810 ----------------------- 10811 Convergence aids based upon iterative change in 10812 total energy or number of iterations. 10813 Levelshifting, if invoked, occurs when the 10814 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 10815 DIIS, if invoked, will attempt to extrapolate 10816 using up to (NFOCK): 10 stored Fock matrices. 10817 10818 Damping( 0%) Levelshifting(0.5) DIIS 10819 --------------- ------------------- --------------- 10820 dE on: start ASAP start 10821 dE off: 2 iters 30 iters 30 iters 10822 10823 10824 Screening Tolerance Information 10825 ------------------------------- 10826 Density screening/tol_rho: 1.00D-10 10827 AO Gaussian exp screening on grid/accAOfunc: 14 10828 CD Gaussian exp screening on grid/accCDfunc: 20 10829 XC Gaussian exp screening on grid/accXCfunc: 20 10830 Schwarz screening/accCoul: 1.00D-08 10831 10832 ================================== 10833 === Current Density Functional === 10834 ================================== 10835 10836 1.00000000 M11-L Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 10837 10838 Superposition of Atomic Density Guess 10839 ------------------------------------- 10840 10841 Sum of atomic energies: -526.71772032 10842 10843 Non-variational initial energy 10844 ------------------------------ 10845 10846 Total energy = -526.717720 10847 1-e energy = -727.986939 10848 2-e energy = 201.269218 10849 HOMO = -0.592639 10850 LUMO = 0.610043 10851 10852 Time after variat. SCF: 5.7 10853 Time prior to 1st pass: 5.7 10854 10855 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 10856 Record size in doubles = 12289 No. of grid_pts per rec = 3070 10857 Max. records in memory = 6 Max. recs in file = 253312716 10858 10859 10860 Memory utilization after 1st SCF pass: 10861 Heap Space remaining (MW): 13.03 13031073 10862 Stack Space remaining (MW): 13.11 13107002 10863 10864 convergence iter energy DeltaE RMS-Dens Diis-err time 10865 ---------------- ----- ----------------- --------- --------- --------- ------ 10866 d= 0,ls=0.0,diis 1 -527.3362343436 -5.27D+02 2.65D-02 6.09D-01 5.7 10867 d= 0,ls=0.0,diis 2 -527.3490919384 -1.29D-02 4.32D-04 1.13D-04 5.7 10868 d= 0,ls=0.0,diis 3 -527.3490940761 -2.14D-06 2.70D-04 1.17D-05 5.7 10869 d= 0,ls=0.0,diis 4 -527.3490949958 -9.20D-07 9.99D-05 3.60D-06 5.8 10870 d= 0,ls=0.0,diis 5 -527.3490954816 -4.86D-07 9.50D-07 3.46D-10 5.8 10871 10872 10873 Total DFT energy = -527.349095481578 10874 One electron energy = -728.149890834601 10875 Coulomb energy = 231.566666428214 10876 Exchange-Corr. energy = -30.765871075192 10877 Nuclear repulsion energy = 0.000000000000 10878 10879 Numeric. integr. density = 18.000000129354 10880 10881 Total iterative time = 0.2s 10882 10883 10884 10885 DFT Final Molecular Orbital Analysis 10886 ------------------------------------ 10887 10888 Vector 1 Occ=2.000000D+00 E=-1.155280D+02 10889 MO Center= 1.8D-18, 3.7D-19, -2.7D-18, r^2= 2.8D-03 10890 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10891 ----- ------------ --------------- ----- ------------ --------------- 10892 1 0.997700 1 Ar s 10893 10894 Vector 2 Occ=2.000000D+00 E=-1.149064D+01 10895 MO Center= 1.0D-16, 1.2D-16, 7.3D-17, r^2= 5.6D-02 10896 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10897 ----- ------------ --------------- ----- ------------ --------------- 10898 2 1.061404 1 Ar s 1 -0.313341 1 Ar s 10899 10900 Vector 3 Occ=2.000000D+00 E=-8.610557D+00 10901 MO Center= 1.4D-17, 1.3D-17, -3.9D-17, r^2= 5.0D-02 10902 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10903 ----- ------------ --------------- ----- ------------ --------------- 10904 7 0.958886 1 Ar pz 5 -0.238055 1 Ar px 10905 10906 Vector 4 Occ=2.000000D+00 E=-8.610557D+00 10907 MO Center= -8.0D-18, -7.8D-17, 2.2D-18, r^2= 5.0D-02 10908 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10909 ----- ------------ --------------- ----- ------------ --------------- 10910 6 0.987994 1 Ar py 10911 10912 Vector 5 Occ=2.000000D+00 E=-8.610557D+00 10913 MO Center= -9.5D-17, -1.1D-19, -1.3D-17, r^2= 5.0D-02 10914 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10915 ----- ------------ --------------- ----- ------------ --------------- 10916 5 0.965147 1 Ar px 7 0.239521 1 Ar pz 10917 10918 Vector 6 Occ=2.000000D+00 E=-9.229694D-01 10919 MO Center= 3.2D-15, 2.7D-15, 2.7D-15, r^2= 6.2D-01 10920 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10921 ----- ------------ --------------- ----- ------------ --------------- 10922 3 0.740968 1 Ar s 4 0.401607 1 Ar s 10923 2 0.393227 1 Ar s 10924 10925 Vector 7 Occ=2.000000D+00 E=-3.590581D-01 10926 MO Center= 3.6D-16, -7.5D-16, 1.0D-15, r^2= 9.6D-01 10927 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10928 ----- ------------ --------------- ----- ------------ --------------- 10929 9 0.691659 1 Ar py 10 -0.392465 1 Ar pz 10930 12 0.308524 1 Ar py 6 -0.274112 1 Ar py 10931 13 -0.175065 1 Ar pz 7 0.155539 1 Ar pz 10932 10933 Vector 8 Occ=2.000000D+00 E=-3.590581D-01 10934 MO Center= 3.5D-16, -1.7D-15, -3.6D-15, r^2= 9.6D-01 10935 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10936 ----- ------------ --------------- ----- ------------ --------------- 10937 10 0.692316 1 Ar pz 9 0.389994 1 Ar py 10938 13 0.308818 1 Ar pz 7 -0.274373 1 Ar pz 10939 12 0.173963 1 Ar py 6 -0.154559 1 Ar py 10940 10941 Vector 9 Occ=2.000000D+00 E=-3.590581D-01 10942 MO Center= -2.7D-15, 7.8D-16, 5.3D-16, r^2= 9.6D-01 10943 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10944 ----- ------------ --------------- ----- ------------ --------------- 10945 8 0.793647 1 Ar px 11 0.354018 1 Ar px 10946 5 -0.314532 1 Ar px 10947 10948 Vector 10 Occ=0.000000D+00 E= 3.768229D-01 10949 MO Center= 3.3D-16, -2.2D-15, 3.0D-16, r^2= 2.4D+00 10950 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10951 ----- ------------ --------------- ----- ------------ --------------- 10952 12 1.202638 1 Ar py 9 -1.074619 1 Ar py 10953 6 0.305014 1 Ar py 10954 10955 Vector 11 Occ=0.000000D+00 E= 3.768229D-01 10956 MO Center= -1.6D-17, 3.5D-16, 3.1D-15, r^2= 2.4D+00 10957 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10958 ----- ------------ --------------- ----- ------------ --------------- 10959 13 1.200844 1 Ar pz 10 -1.073016 1 Ar pz 10960 7 0.304559 1 Ar pz 10961 10962 Vector 12 Occ=0.000000D+00 E= 3.768229D-01 10963 MO Center= 4.0D-15, 2.9D-16, 4.4D-16, r^2= 2.4D+00 10964 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10965 ----- ------------ --------------- ----- ------------ --------------- 10966 11 1.201756 1 Ar px 8 -1.073831 1 Ar px 10967 5 0.304790 1 Ar px 10968 10969 Vector 13 Occ=0.000000D+00 E= 4.698222D-01 10970 MO Center= -3.1D-15, 2.6D-15, -2.7D-15, r^2= 1.8D+00 10971 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10972 ----- ------------ --------------- ----- ------------ --------------- 10973 4 1.962865 1 Ar s 3 -1.342781 1 Ar s 10974 14 -0.238746 1 Ar dxx 17 -0.238746 1 Ar dyy 10975 19 -0.238746 1 Ar dzz 10976 10977 Vector 14 Occ=0.000000D+00 E= 8.586085D-01 10978 MO Center= 3.1D-17, -4.3D-16, -5.6D-16, r^2= 5.8D-01 10979 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10980 ----- ------------ --------------- ----- ------------ --------------- 10981 19 0.982972 1 Ar dzz 17 -0.650451 1 Ar dyy 10982 14 -0.332521 1 Ar dxx 10983 10984 Vector 15 Occ=0.000000D+00 E= 8.586085D-01 10985 MO Center= -1.0D-15, -2.2D-16, 6.6D-17, r^2= 5.8D-01 10986 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10987 ----- ------------ --------------- ----- ------------ --------------- 10988 14 0.937754 1 Ar dxx 17 -0.754729 1 Ar dyy 10989 19 -0.183024 1 Ar dzz 16 -0.172490 1 Ar dxz 10990 10991 Vector 16 Occ=0.000000D+00 E= 8.586085D-01 10992 MO Center= -5.5D-16, 8.3D-17, -8.3D-16, r^2= 5.8D-01 10993 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10994 ----- ------------ --------------- ----- ------------ --------------- 10995 18 -1.094884 1 Ar dyz 16 1.005851 1 Ar dxz 10996 15 -0.874574 1 Ar dxy 10997 10998 Vector 17 Occ=0.000000D+00 E= 8.586085D-01 10999 MO Center= -3.0D-16, -7.2D-16, 2.7D-16, r^2= 5.8D-01 11000 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11001 ----- ------------ --------------- ----- ------------ --------------- 11002 15 1.259583 1 Ar dxy 18 -1.174906 1 Ar dyz 11003 16 -0.177973 1 Ar dxz 11004 11005 Vector 18 Occ=0.000000D+00 E= 8.586085D-01 11006 MO Center= -9.6D-16, -6.7D-16, -9.7D-16, r^2= 5.8D-01 11007 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11008 ----- ------------ --------------- ----- ------------ --------------- 11009 16 1.388100 1 Ar dxz 15 0.802927 1 Ar dxy 11010 18 0.647496 1 Ar dyz 11011 11012 Vector 19 Occ=0.000000D+00 E= 4.170103D+00 11013 MO Center= -3.4D-17, -1.4D-17, -3.0D-17, r^2= 6.6D-01 11014 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11015 ----- ------------ --------------- ----- ------------ --------------- 11016 3 3.805506 1 Ar s 14 -2.026666 1 Ar dxx 11017 17 -2.026666 1 Ar dyy 19 -2.026666 1 Ar dzz 11018 4 0.926850 1 Ar s 2 0.657931 1 Ar s 11019 1 -0.188454 1 Ar s 11020 11021 ----------------------- 11022 Performance information 11023 ----------------------- 11024 11025 Timer overhead = 4.00D-07 seconds/call 11026 11027 Nr. of calls CPU time (s) Wall time (s) GFlops 11028 --------------- ------------------- ------------------------------ ------------------- 11029Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 11030dft: 1-e 5 5 5 0.0 0.0 0.0 2.27E-4 2.28E-4 2.31E-4 4.62E-5 0.0 0.0 0.0 11031dft: gues 1 1 1 3.00E-2 3.20E-2 3.30E-2 3.34E-2 3.34E-2 3.34E-2 3.34E-2 0.0 0.0 0.0 11032dft: xc 5 5 5 0.15 0.15 0.15 0.16 0.16 0.16 3.13E-2 0.0 0.0 0.0 11033dft:xcrho 40 47 55 3.20E-2 3.62E-2 3.90E-2 3.28E-2 3.47E-2 3.62E-2 6.59E-4 0.0 0.0 0.0 11034dft:tabcd 40 47 55 2.10E-2 2.30E-2 2.40E-2 2.16E-2 2.28E-2 2.44E-2 4.44E-4 0.0 0.0 0.0 11035dft:ebf 40 47 55 1.70E-2 1.95E-2 2.30E-2 1.69E-2 1.89E-2 2.23E-2 4.05E-4 0.0 0.0 0.0 11036dft:excf 40 47 55 1.60E-2 1.77E-2 1.90E-2 1.86E-2 1.91E-2 1.98E-2 3.60E-4 0.0 0.0 0.0 11037dft:diag 6 6 6 0.0 7.50E-4 1.00E-3 4.12E-4 4.13E-4 4.15E-4 6.91E-5 0.0 0.0 0.0 11038dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.78E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 11039dft:bld12 5 5 5 0.0 0.0 0.0 5.03E-4 5.04E-4 5.04E-4 1.01E-4 0.0 0.0 0.0 11040dft:diis 5 5 5 0.0 0.0 0.0 1.76E-3 1.76E-3 1.77E-3 3.53E-4 0.0 0.0 0.0 11041dft:fockb 5 5 5 0.15 0.15 0.15 0.16 0.16 0.16 3.14E-2 0.0 0.0 0.0 11042dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 1.11E-3 1.15E-3 1.16E-3 2.83E-5 0.0 0.0 0.0 11043dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 3.52E-3 3.52E-3 3.52E-3 3.52E-3 0.0 0.0 0.0 11044dft:scf 1 1 1 0.19 0.19 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 11045dft:total 1 1 1 0.20 0.21 0.21 0.21 0.21 0.21 0.21 0.0 0.0 0.0 11046 11047 The average no. of pstat calls per process was 2.69D+02 11048 with a timing overhead of 1.08D-04s 11049 11050 11051 Task times cpu: 0.2s wall: 0.2s 11052 11053 11054 NWChem Input Module 11055 ------------------- 11056 11057 11058 11059 NWChem DFT Module 11060 ----------------- 11061 11062 11063 11064 11065 Summary of "ao basis" -> "ao basis" (cartesian) 11066 ------------------------------------------------------------------------------ 11067 Tag Description Shells Functions and Types 11068 ---------------- ------------------------------ ------ --------------------- 11069 Ar user specified 8 19 4s3p1d 11070 11071 11072 int_init: cando_txs set to always be F 11073 Caching 1-el integrals 11074 11075 General Information 11076 ------------------- 11077 SCF calculation type: DFT 11078 Wavefunction type: closed shell. 11079 No. of atoms : 1 11080 No. of electrons : 18 11081 Alpha electrons : 9 11082 Beta electrons : 9 11083 Charge : 0 11084 Spin multiplicity: 1 11085 Use of symmetry is: off; symmetry adaption is: off 11086 Maximum number of iterations: 30 11087 This is a Direct SCF calculation. 11088 AO basis - number of functions: 19 11089 number of shells: 8 11090 Convergence on energy requested: 1.00D-06 11091 Convergence on density requested: 1.00D-05 11092 Convergence on gradient requested: 5.00D-04 11093 11094 XC Information 11095 -------------- 11096 Slater Exchange Functional 1.000 local 11097 VWN V Correlation Functional 1.000 local 11098 11099 Range-Separation Parameters 11100 --------------------------- 11101 Alpha : 0.43 11102 Beta : 0.57 11103 Gamma : 0.25 11104 Short-Range HF : F 11105 11106 Grid Information 11107 ---------------- 11108 Grid used for XC integration: medium 11109 Radial quadrature: Mura-Knowles 11110 Angular quadrature: Lebedev. 11111 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 11112 --- ---------- --------- --------- --------- 11113 Ar 1.00 88 4.0 590 11114 Grid pruning is: on 11115 Number of quadrature shells: 88 11116 Spatial weights used: Erf1 11117 11118 Convergence Information 11119 ----------------------- 11120 Convergence aids based upon iterative change in 11121 total energy or number of iterations. 11122 Levelshifting, if invoked, occurs when the 11123 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 11124 DIIS, if invoked, will attempt to extrapolate 11125 using up to (NFOCK): 10 stored Fock matrices. 11126 11127 Damping( 0%) Levelshifting(0.5) DIIS 11128 --------------- ------------------- --------------- 11129 dE on: start ASAP start 11130 dE off: 2 iters 30 iters 30 iters 11131 11132 11133 Screening Tolerance Information 11134 ------------------------------- 11135 Density screening/tol_rho: 1.00D-10 11136 AO Gaussian exp screening on grid/accAOfunc: 14 11137 CD Gaussian exp screening on grid/accCDfunc: 20 11138 XC Gaussian exp screening on grid/accXCfunc: 20 11139 Schwarz screening/accCoul: 1.00D-08 11140 11141 ================================== 11142 === Current Density Functional === 11143 ================================== 11144 11145 1.00000000 Hartree-Fock Exchange 11146 1.00000000 M11 Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 11147 11148 Range-Separation Parameters 11149 --------------------------- 11150 Alpha : 0.43 11151 Beta : 0.57 11152 Gamma : 0.25 11153 Short-Range HF : F 11154 11155 Superposition of Atomic Density Guess 11156 ------------------------------------- 11157 11158 Sum of atomic energies: -526.71772032 11159 11160 Non-variational initial energy 11161 ------------------------------ 11162 11163 Total energy = -526.717720 11164 1-e energy = -727.986939 11165 2-e energy = 201.269218 11166 HOMO = -0.592639 11167 LUMO = 0.610043 11168 11169 Time after variat. SCF: 5.8 11170 Time prior to 1st pass: 5.8 11171 11172 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 11173 Record size in doubles = 12289 No. of grid_pts per rec = 3070 11174 Max. records in memory = 6 Max. recs in file = 253312716 11175 11176 11177 Memory utilization after 1st SCF pass: 11178 Heap Space remaining (MW): 13.03 13032913 11179 Stack Space remaining (MW): 13.11 13107002 11180 11181 convergence iter energy DeltaE RMS-Dens Diis-err time 11182 ---------------- ----- ----------------- --------- --------- --------- ------ 11183 d= 0,ls=0.0,diis 1 -526.6655917534 -5.27D+02 1.07D-02 3.79D-01 5.9 11184 d= 0,ls=0.0,diis 2 -526.6727086879 -7.12D-03 2.37D-03 1.49D-03 5.9 11185 d= 0,ls=0.0,diis 3 -526.6727889753 -8.03D-05 7.65D-04 1.88D-04 5.9 11186 d= 0,ls=0.0,diis 4 -526.6728103811 -2.14D-05 9.83D-05 3.93D-06 6.0 11187 d= 0,ls=0.0,diis 5 -526.6728108085 -4.27D-07 2.62D-06 1.59D-09 6.0 11188 11189 11190 Total DFT energy = -526.672810808520 11191 One electron energy = -727.642649575095 11192 Coulomb energy = 230.971294186416 11193 Exchange-Corr. energy = -30.001455419842 11194 Nuclear repulsion energy = 0.000000000000 11195 11196 Numeric. integr. density = 18.000000121243 11197 11198 Total iterative time = 0.1s 11199 11200 11201 11202 DFT Final Molecular Orbital Analysis 11203 ------------------------------------ 11204 11205 Vector 1 Occ=2.000000D+00 E=-1.156012D+02 11206 MO Center= -4.5D-18, 3.3D-18, -2.8D-20, r^2= 2.8D-03 11207 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11208 ----- ------------ --------------- ----- ------------ --------------- 11209 1 0.996372 1 Ar s 11210 11211 Vector 2 Occ=2.000000D+00 E=-1.124721D+01 11212 MO Center= -5.0D-17, 1.0D-16, -1.3D-16, r^2= 5.8D-02 11213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11214 ----- ------------ --------------- ----- ------------ --------------- 11215 2 1.040548 1 Ar s 1 -0.309377 1 Ar s 11216 11217 Vector 3 Occ=2.000000D+00 E=-8.846799D+00 11218 MO Center= 4.2D-17, -3.0D-18, 5.1D-17, r^2= 5.0D-02 11219 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11220 ----- ------------ --------------- ----- ------------ --------------- 11221 5 0.790334 1 Ar px 7 0.602373 1 Ar pz 11222 11223 Vector 4 Occ=2.000000D+00 E=-8.846799D+00 11224 MO Center= -1.4D-18, -1.1D-16, -7.0D-18, r^2= 5.0D-02 11225 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11226 ----- ------------ --------------- ----- ------------ --------------- 11227 6 0.978291 1 Ar py 7 0.171473 1 Ar pz 11228 11229 Vector 5 Occ=2.000000D+00 E=-8.846799D+00 11230 MO Center= -3.2D-17, -1.4D-17, 5.7D-17, r^2= 5.0D-02 11231 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11232 ----- ------------ --------------- ----- ------------ --------------- 11233 7 0.773431 1 Ar pz 5 -0.601523 1 Ar px 11234 6 -0.174433 1 Ar py 11235 11236 Vector 6 Occ=2.000000D+00 E=-1.049122D+00 11237 MO Center= -3.2D-17, 1.5D-16, 2.5D-16, r^2= 6.6D-01 11238 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11239 ----- ------------ --------------- ----- ------------ --------------- 11240 3 0.659557 1 Ar s 4 0.473011 1 Ar s 11241 2 0.406452 1 Ar s 11242 11243 Vector 7 Occ=2.000000D+00 E=-4.959276D-01 11244 MO Center= -3.7D-17, -8.9D-17, 1.1D-16, r^2= 9.5D-01 11245 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11246 ----- ------------ --------------- ----- ------------ --------------- 11247 9 0.690457 1 Ar py 10 -0.341086 1 Ar pz 11248 12 0.294266 1 Ar py 6 -0.271388 1 Ar py 11249 8 -0.239262 1 Ar px 11250 11251 Vector 8 Occ=2.000000D+00 E=-4.959276D-01 11252 MO Center= -1.8D-17, -2.5D-16, -1.8D-16, r^2= 9.5D-01 11253 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11254 ----- ------------ --------------- ----- ------------ --------------- 11255 10 0.712395 1 Ar pz 9 0.372982 1 Ar py 11256 13 0.303616 1 Ar pz 7 -0.280011 1 Ar pz 11257 12 0.158961 1 Ar py 11258 11259 Vector 9 Occ=2.000000D+00 E=-4.959276D-01 11260 MO Center= -1.4D-16, 4.6D-18, 1.4D-17, r^2= 9.5D-01 11261 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11262 ----- ------------ --------------- ----- ------------ --------------- 11263 8 0.767709 1 Ar px 11 0.327190 1 Ar px 11264 5 -0.301752 1 Ar px 9 0.185661 1 Ar py 11265 10 -0.162693 1 Ar pz 11266 11267 Vector 10 Occ=0.000000D+00 E= 5.316522D-01 11268 MO Center= -1.7D-15, 1.2D-15, 4.6D-15, r^2= 2.5D+00 11269 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11270 ----- ------------ --------------- ----- ------------ --------------- 11271 13 1.095739 1 Ar pz 10 -0.969523 1 Ar pz 11272 11 -0.408404 1 Ar px 8 0.361361 1 Ar px 11273 12 0.305943 1 Ar py 7 0.273447 1 Ar pz 11274 9 -0.270702 1 Ar py 11275 11276 Vector 11 Occ=0.000000D+00 E= 5.316522D-01 11277 MO Center= 1.7D-15, -1.1D-15, 9.3D-16, r^2= 2.5D+00 11278 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11279 ----- ------------ --------------- ----- ------------ --------------- 11280 11 0.923184 1 Ar px 8 -0.816844 1 Ar px 11281 12 -0.591207 1 Ar py 9 0.523107 1 Ar py 11282 13 0.509162 1 Ar pz 10 -0.450512 1 Ar pz 11283 5 0.230385 1 Ar px 11284 11285 Vector 12 Occ=0.000000D+00 E= 5.316522D-01 11286 MO Center= 3.5D-15, 5.4D-15, -2.4D-16, r^2= 2.5D+00 11287 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11288 ----- ------------ --------------- ----- ------------ --------------- 11289 12 1.008917 1 Ar py 9 -0.892701 1 Ar py 11290 11 0.664813 1 Ar px 8 -0.588234 1 Ar px 11291 6 0.251780 1 Ar py 5 0.165907 1 Ar px 11292 11293 Vector 13 Occ=0.000000D+00 E= 6.304208D-01 11294 MO Center= -3.6D-15, -5.5D-15, -5.2D-15, r^2= 1.7D+00 11295 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11296 ----- ------------ --------------- ----- ------------ --------------- 11297 4 1.954394 1 Ar s 3 -1.333601 1 Ar s 11298 14 -0.258018 1 Ar dxx 17 -0.258018 1 Ar dyy 11299 19 -0.258018 1 Ar dzz 11300 11301 Vector 14 Occ=0.000000D+00 E= 1.057358D+00 11302 MO Center= -1.0D-16, 1.0D-16, 6.2D-17, r^2= 5.8D-01 11303 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11304 ----- ------------ --------------- ----- ------------ --------------- 11305 15 1.469037 1 Ar dxy 18 -0.810437 1 Ar dyz 11306 19 0.238979 1 Ar dzz 11307 11308 Vector 15 Occ=0.000000D+00 E= 1.057358D+00 11309 MO Center= 4.4D-17, -1.9D-17, -4.2D-17, r^2= 5.8D-01 11310 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11311 ----- ------------ --------------- ----- ------------ --------------- 11312 19 0.968478 1 Ar dzz 17 -0.534656 1 Ar dyy 11313 14 -0.433822 1 Ar dxx 15 -0.388273 1 Ar dxy 11314 18 0.158782 1 Ar dyz 11315 11316 Vector 16 Occ=0.000000D+00 E= 1.057358D+00 11317 MO Center= -1.8D-16, -2.1D-16, -2.9D-17, r^2= 5.8D-01 11318 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11319 ----- ------------ --------------- ----- ------------ --------------- 11320 14 0.891768 1 Ar dxx 17 -0.827424 1 Ar dyy 11321 11322 Vector 17 Occ=0.000000D+00 E= 1.057358D+00 11323 MO Center= 4.1D-17, -8.2D-17, 8.7D-17, r^2= 5.8D-01 11324 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11325 ----- ------------ --------------- ----- ------------ --------------- 11326 18 1.515583 1 Ar dyz 15 0.815981 1 Ar dxy 11327 11328 Vector 18 Occ=0.000000D+00 E= 1.057358D+00 11329 MO Center= 2.3D-16, 1.6D-18, -6.0D-17, r^2= 5.8D-01 11330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11331 ----- ------------ --------------- ----- ------------ --------------- 11332 16 1.726484 1 Ar dxz 11333 11334 Vector 19 Occ=0.000000D+00 E= 4.289545D+00 11335 MO Center= -3.4D-18, 2.9D-17, 1.0D-17, r^2= 6.5D-01 11336 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11337 ----- ------------ --------------- ----- ------------ --------------- 11338 3 3.824837 1 Ar s 14 -2.024749 1 Ar dxx 11339 17 -2.024749 1 Ar dyy 19 -2.024749 1 Ar dzz 11340 4 0.910968 1 Ar s 2 0.682733 1 Ar s 11341 1 -0.198335 1 Ar s 11342 11343 ----------------------- 11344 Performance information 11345 ----------------------- 11346 11347 Timer overhead = 5.00D-07 seconds/call 11348 11349 Nr. of calls CPU time (s) Wall time (s) GFlops 11350 --------------- ------------------- ------------------------------ ------------------- 11351Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 11352dft: 1-e 5 5 5 0.0 0.0 0.0 2.29E-4 2.30E-4 2.32E-4 4.63E-5 0.0 0.0 0.0 11353dft: gues 1 1 1 2.30E-2 2.40E-2 2.50E-2 2.49E-2 2.49E-2 2.49E-2 2.49E-2 0.0 0.0 0.0 11354dft: xc 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.89E-2 0.0 0.0 0.0 11355dft:xcrho 35 47 60 3.20E-2 3.35E-2 3.50E-2 3.28E-2 3.47E-2 3.68E-2 6.14E-4 0.0 0.0 0.0 11356dft:tabcd 35 47 60 1.90E-2 2.10E-2 2.30E-2 2.21E-2 2.28E-2 2.39E-2 3.98E-4 0.0 0.0 0.0 11357dft:ebf 35 47 60 1.50E-2 1.67E-2 1.80E-2 1.74E-2 1.88E-2 2.15E-2 3.58E-4 0.0 0.0 0.0 11358dft:excf 35 47 60 1.80E-2 2.20E-2 2.60E-2 1.84E-2 1.90E-2 2.00E-2 3.33E-4 0.0 0.0 0.0 11359dft:diag 6 6 6 0.0 0.0 0.0 3.91E-4 3.93E-4 3.94E-4 6.56E-5 0.0 0.0 0.0 11360dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.84E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 11361dft:bld12 5 5 5 0.0 0.0 0.0 4.95E-4 4.95E-4 4.97E-4 9.94E-5 0.0 0.0 0.0 11362dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 1.77E-3 1.77E-3 1.77E-3 3.54E-4 0.0 0.0 0.0 11363dft:fockb 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.90E-2 0.0 0.0 0.0 11364dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 1.10E-3 1.14E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 11365dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.60E-3 3.60E-3 3.60E-3 3.60E-3 0.0 0.0 0.0 11366dft:scf 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 11367dft:total 1 1 1 0.18 0.18 0.18 0.19 0.19 0.19 0.19 0.0 0.0 0.0 11368 11369 The average no. of pstat calls per process was 2.69D+02 11370 with a timing overhead of 1.34D-04s 11371 11372 11373 Task times cpu: 0.2s wall: 0.2s 11374 11375 11376 NWChem Input Module 11377 ------------------- 11378 11379 11380 11381 NWChem DFT Module 11382 ----------------- 11383 11384 11385 11386 11387 Summary of "ao basis" -> "ao basis" (cartesian) 11388 ------------------------------------------------------------------------------ 11389 Tag Description Shells Functions and Types 11390 ---------------- ------------------------------ ------ --------------------- 11391 Ar user specified 8 19 4s3p1d 11392 11393 11394 int_init: cando_txs set to always be F 11395 Caching 1-el integrals 11396 11397 General Information 11398 ------------------- 11399 SCF calculation type: DFT 11400 Wavefunction type: closed shell. 11401 No. of atoms : 1 11402 No. of electrons : 18 11403 Alpha electrons : 9 11404 Beta electrons : 9 11405 Charge : 0 11406 Spin multiplicity: 1 11407 Use of symmetry is: off; symmetry adaption is: off 11408 Maximum number of iterations: 30 11409 This is a Direct SCF calculation. 11410 AO basis - number of functions: 19 11411 number of shells: 8 11412 Convergence on energy requested: 1.00D-06 11413 Convergence on density requested: 1.00D-05 11414 Convergence on gradient requested: 5.00D-04 11415 11416 XC Information 11417 -------------- 11418 Slater Exchange Functional 1.000 local 11419 VWN V Correlation Functional 1.000 local 11420 11421 Range-Separation Parameters 11422 --------------------------- 11423 Alpha : 0.00 11424 Beta : 1.00 11425 Gamma : 0.30 11426 Short-Range HF : F 11427 11428 Grid Information 11429 ---------------- 11430 Grid used for XC integration: medium 11431 Radial quadrature: Mura-Knowles 11432 Angular quadrature: Lebedev. 11433 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 11434 --- ---------- --------- --------- --------- 11435 Ar 1.00 88 4.0 590 11436 Grid pruning is: on 11437 Number of quadrature shells: 88 11438 Spatial weights used: Erf1 11439 11440 Convergence Information 11441 ----------------------- 11442 Convergence aids based upon iterative change in 11443 total energy or number of iterations. 11444 Levelshifting, if invoked, occurs when the 11445 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 11446 DIIS, if invoked, will attempt to extrapolate 11447 using up to (NFOCK): 10 stored Fock matrices. 11448 11449 Damping( 0%) Levelshifting(0.5) DIIS 11450 --------------- ------------------- --------------- 11451 dE on: start ASAP start 11452 dE off: 2 iters 30 iters 30 iters 11453 11454 11455 Screening Tolerance Information 11456 ------------------------------- 11457 Density screening/tol_rho: 1.00D-10 11458 AO Gaussian exp screening on grid/accAOfunc: 14 11459 CD Gaussian exp screening on grid/accCDfunc: 20 11460 XC Gaussian exp screening on grid/accXCfunc: 20 11461 Schwarz screening/accCoul: 1.00D-08 11462 11463 ================================== 11464 === Current Density Functional === 11465 ================================== 11466 11467 1.00000000 Hartree-Fock Exchange 11468 1.00000000 WPBE Exchange (E Weintraub, TM Henderson, GE Scuseria, J.Chem.Theory.Comput. 5, 754 (2009) doi:10.1021/ct800530u) 11469 11470 Range-Separation Parameters 11471 --------------------------- 11472 Alpha : 0.00 11473 Beta : 1.00 11474 Gamma : 0.30 11475 Short-Range HF : F 11476 11477 Superposition of Atomic Density Guess 11478 ------------------------------------- 11479 11480 Sum of atomic energies: -526.71772032 11481 11482 Non-variational initial energy 11483 ------------------------------ 11484 11485 Total energy = -526.717720 11486 1-e energy = -727.986939 11487 2-e energy = 201.269218 11488 HOMO = -0.592639 11489 LUMO = 0.610043 11490 11491 Time after variat. SCF: 6.0 11492 Time prior to 1st pass: 6.0 11493 11494 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 11495 Record size in doubles = 12289 No. of grid_pts per rec = 3070 11496 Max. records in memory = 6 Max. recs in file = 253312716 11497 11498 11499 Memory utilization after 1st SCF pass: 11500 Heap Space remaining (MW): 13.03 13032913 11501 Stack Space remaining (MW): 13.11 13107002 11502 11503 convergence iter energy DeltaE RMS-Dens Diis-err time 11504 ---------------- ----- ----------------- --------- --------- --------- ------ 11505 d= 0,ls=0.0,diis 1 -526.5913055456 -5.27D+02 6.81D-03 1.96D-01 6.1 11506 d= 0,ls=0.0,diis 2 -526.5945526403 -3.25D-03 1.23D-03 5.81D-04 6.1 11507 d= 0,ls=0.0,diis 3 -526.5945771561 -2.45D-05 3.65D-04 4.51D-05 6.1 11508 d= 0,ls=0.0,diis 4 -526.5945819522 -4.80D-06 4.44D-05 7.58D-07 6.1 11509 d= 0,ls=0.0,diis 5 -526.5945820380 -8.58D-08 1.25D-06 3.85D-10 6.2 11510 11511 11512 Total DFT energy = -526.594582037971 11513 One electron energy = -727.847869155550 11514 Coulomb energy = 231.197535945904 11515 Exchange-Corr. energy = -29.944248828325 11516 Nuclear repulsion energy = 0.000000000000 11517 11518 Numeric. integr. density = 18.000000117372 11519 11520 Total iterative time = 0.1s 11521 11522 11523 11524 DFT Final Molecular Orbital Analysis 11525 ------------------------------------ 11526 11527 Vector 1 Occ=2.000000D+00 E=-1.143584D+02 11528 MO Center= 3.1D-19, 9.5D-20, -1.5D-19, r^2= 2.8D-03 11529 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11530 ----- ------------ --------------- ----- ------------ --------------- 11531 1 0.996257 1 Ar s 11532 11533 Vector 2 Occ=2.000000D+00 E=-1.095745D+01 11534 MO Center= -3.3D-17, 6.9D-17, -2.5D-17, r^2= 5.8D-02 11535 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11536 ----- ------------ --------------- ----- ------------ --------------- 11537 2 1.044599 1 Ar s 1 -0.310856 1 Ar s 11538 11539 Vector 3 Occ=2.000000D+00 E=-8.578200D+00 11540 MO Center= 1.3D-17, 1.3D-17, -2.5D-18, r^2= 5.0D-02 11541 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11542 ----- ------------ --------------- ----- ------------ --------------- 11543 7 0.885961 1 Ar pz 6 0.326026 1 Ar py 11544 5 -0.314788 1 Ar px 11545 11546 Vector 4 Occ=2.000000D+00 E=-8.578200D+00 11547 MO Center= -3.6D-17, -2.7D-17, 2.1D-17, r^2= 5.0D-02 11548 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11549 ----- ------------ --------------- ----- ------------ --------------- 11550 6 0.895626 1 Ar py 5 0.389347 1 Ar px 11551 7 -0.191245 1 Ar pz 11552 11553 Vector 5 Occ=2.000000D+00 E=-8.578200D+00 11554 MO Center= 5.7D-17, -2.6D-17, 7.5D-18, r^2= 5.0D-02 11555 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11556 ----- ------------ --------------- ----- ------------ --------------- 11557 5 0.860017 1 Ar px 7 0.410865 1 Ar pz 11558 6 -0.286134 1 Ar py 11559 11560 Vector 6 Occ=2.000000D+00 E=-1.012749D+00 11561 MO Center= -1.3D-16, 1.4D-16, 2.2D-16, r^2= 6.6D-01 11562 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11563 ----- ------------ --------------- ----- ------------ --------------- 11564 3 0.637699 1 Ar s 4 0.469291 1 Ar s 11565 2 0.400470 1 Ar s 11566 11567 Vector 7 Occ=2.000000D+00 E=-4.818123D-01 11568 MO Center= 4.0D-17, -1.1D-16, 1.9D-18, r^2= 9.4D-01 11569 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11570 ----- ------------ --------------- ----- ------------ --------------- 11571 9 0.778072 1 Ar py 12 0.324300 1 Ar py 11572 6 -0.305735 1 Ar py 10 0.225538 1 Ar pz 11573 11574 Vector 8 Occ=2.000000D+00 E=-4.818123D-01 11575 MO Center= 1.1D-16, 8.1D-17, -7.8D-17, r^2= 9.4D-01 11576 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11577 ----- ------------ --------------- ----- ------------ --------------- 11578 8 0.636724 1 Ar px 10 -0.472091 1 Ar pz 11579 11 0.265387 1 Ar px 5 -0.250194 1 Ar px 11580 13 -0.196768 1 Ar pz 7 0.185503 1 Ar pz 11581 9 0.172992 1 Ar py 11582 11583 Vector 9 Occ=2.000000D+00 E=-4.818123D-01 11584 MO Center= -1.1D-17, 1.8D-17, 4.2D-17, r^2= 9.4D-01 11585 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11586 ----- ------------ --------------- ----- ------------ --------------- 11587 10 0.620062 1 Ar pz 8 0.500844 1 Ar px 11588 13 0.258442 1 Ar pz 7 -0.243647 1 Ar pz 11589 11 0.208752 1 Ar px 5 -0.196801 1 Ar px 11590 9 -0.151302 1 Ar py 11591 11592 Vector 10 Occ=0.000000D+00 E= 5.451374D-01 11593 MO Center= -1.2D-15, 2.4D-16, -1.4D-16, r^2= 2.5D+00 11594 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11595 ----- ------------ --------------- ----- ------------ --------------- 11596 11 1.189059 1 Ar px 8 -1.047101 1 Ar px 11597 5 0.294689 1 Ar px 12 -0.224992 1 Ar py 11598 9 0.198131 1 Ar py 11599 11600 Vector 11 Occ=0.000000D+00 E= 5.451374D-01 11601 MO Center= 1.9D-17, 5.8D-16, -2.7D-17, r^2= 2.5D+00 11602 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11603 ----- ------------ --------------- ----- ------------ --------------- 11604 12 1.189181 1 Ar py 9 -1.047208 1 Ar py 11605 6 0.294719 1 Ar py 11 0.224859 1 Ar px 11606 8 -0.198014 1 Ar px 11607 11608 Vector 12 Occ=0.000000D+00 E= 5.451374D-01 11609 MO Center= -8.0D-17, 5.2D-17, -1.5D-15, r^2= 2.5D+00 11610 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11611 ----- ------------ --------------- ----- ------------ --------------- 11612 13 1.210116 1 Ar pz 10 -1.065644 1 Ar pz 11613 7 0.299907 1 Ar pz 11614 11615 Vector 13 Occ=0.000000D+00 E= 6.590581D-01 11616 MO Center= 1.0D-15, -8.1D-16, 1.4D-15, r^2= 1.7D+00 11617 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11618 ----- ------------ --------------- ----- ------------ --------------- 11619 4 1.955372 1 Ar s 3 -1.328636 1 Ar s 11620 14 -0.260875 1 Ar dxx 17 -0.260875 1 Ar dyy 11621 19 -0.260875 1 Ar dzz 11622 11623 Vector 14 Occ=0.000000D+00 E= 1.044337D+00 11624 MO Center= -3.7D-19, 1.0D-16, -6.8D-17, r^2= 5.8D-01 11625 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11626 ----- ------------ --------------- ----- ------------ --------------- 11627 17 0.911647 1 Ar dyy 19 -0.811737 1 Ar dzz 11628 11629 Vector 15 Occ=0.000000D+00 E= 1.044337D+00 11630 MO Center= 1.1D-16, -7.3D-17, 8.8D-17, r^2= 5.8D-01 11631 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11632 ----- ------------ --------------- ----- ------------ --------------- 11633 14 0.994996 1 Ar dxx 19 -0.584023 1 Ar dzz 11634 17 -0.410973 1 Ar dyy 11635 11636 Vector 16 Occ=0.000000D+00 E= 1.044337D+00 11637 MO Center= 1.0D-16, 2.1D-16, -6.5D-17, r^2= 5.8D-01 11638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11639 ----- ------------ --------------- ----- ------------ --------------- 11640 15 1.548301 1 Ar dxy 18 -0.769002 1 Ar dyz 11641 11642 Vector 17 Occ=0.000000D+00 E= 1.044337D+00 11643 MO Center= 3.2D-18, -2.2D-17, 1.1D-16, r^2= 5.8D-01 11644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11645 ----- ------------ --------------- ----- ------------ --------------- 11646 18 1.197874 1 Ar dyz 16 1.057832 1 Ar dxz 11647 15 0.667899 1 Ar dxy 11648 11649 Vector 18 Occ=0.000000D+00 E= 1.044337D+00 11650 MO Center= 2.3D-16, -1.8D-16, 2.2D-16, r^2= 5.8D-01 11651 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11652 ----- ------------ --------------- ----- ------------ --------------- 11653 16 1.367330 1 Ar dxz 18 -0.986779 1 Ar dyz 11654 15 -0.395821 1 Ar dxy 11655 11656 Vector 19 Occ=0.000000D+00 E= 4.337331D+00 11657 MO Center= -2.3D-17, 9.9D-18, 2.5D-17, r^2= 6.5D-01 11658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11659 ----- ------------ --------------- ----- ------------ --------------- 11660 3 3.830257 1 Ar s 14 -2.024376 1 Ar dxx 11661 17 -2.024376 1 Ar dyy 19 -2.024376 1 Ar dzz 11662 4 0.910787 1 Ar s 2 0.680093 1 Ar s 11663 1 -0.197761 1 Ar s 11664 11665 ----------------------- 11666 Performance information 11667 ----------------------- 11668 11669 Timer overhead = 3.00D-07 seconds/call 11670 11671 Nr. of calls CPU time (s) Wall time (s) GFlops 11672 --------------- ------------------- ------------------------------ ------------------- 11673Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 11674dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.30E-4 2.33E-4 2.34E-4 4.68E-5 0.0 0.0 0.0 11675dft: gues 1 1 1 2.30E-2 2.40E-2 2.50E-2 2.54E-2 2.54E-2 2.54E-2 2.54E-2 0.0 0.0 0.0 11676dft: xc 5 5 5 0.12 0.13 0.13 0.13 0.13 0.13 2.63E-2 0.0 0.0 0.0 11677dft:xcrho 35 47 70 1.30E-2 1.52E-2 1.60E-2 1.34E-2 1.46E-2 1.52E-2 2.18E-4 0.0 0.0 0.0 11678dft:tabcd 35 47 70 1.90E-2 2.15E-2 2.50E-2 1.87E-2 2.00E-2 2.12E-2 3.03E-4 0.0 0.0 0.0 11679dft:ebf 35 47 70 1.80E-2 1.97E-2 2.10E-2 1.74E-2 1.86E-2 2.10E-2 2.99E-4 0.0 0.0 0.0 11680dft:excf 35 47 70 2.40E-2 2.70E-2 3.00E-2 2.91E-2 2.99E-2 3.11E-2 4.44E-4 0.0 0.0 0.0 11681dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 4.10E-4 4.11E-4 4.13E-4 6.88E-5 0.0 0.0 0.0 11682dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.78E-5 3.81E-5 7.63E-6 0.0 0.0 0.0 11683dft:bld12 5 5 5 0.0 0.0 0.0 4.97E-4 4.98E-4 4.98E-4 9.96E-5 0.0 0.0 0.0 11684dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 1.78E-3 1.78E-3 1.78E-3 3.57E-4 0.0 0.0 0.0 11685dft:fockb 5 5 5 0.12 0.13 0.13 0.13 0.13 0.13 2.64E-2 0.0 0.0 0.0 11686dft:dgemm 41 41 41 0.0 0.0 0.0 1.09E-3 1.13E-3 1.14E-3 2.79E-5 0.0 0.0 0.0 11687dft:scfen 1 1 1 9.99E-4 2.75E-3 4.00E-3 3.59E-3 3.59E-3 3.59E-3 3.59E-3 0.0 0.0 0.0 11688dft:scf 1 1 1 0.16 0.16 0.16 0.17 0.17 0.17 0.17 0.0 0.0 0.0 11689dft:total 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 11690 11691 The average no. of pstat calls per process was 2.69D+02 11692 with a timing overhead of 8.07D-05s 11693 11694 11695 Task times cpu: 0.2s wall: 0.2s 11696 11697 11698 NWChem Input Module 11699 ------------------- 11700 11701 11702 11703 NWChem DFT Module 11704 ----------------- 11705 11706 11707 11708 11709 Summary of "ao basis" -> "ao basis" (cartesian) 11710 ------------------------------------------------------------------------------ 11711 Tag Description Shells Functions and Types 11712 ---------------- ------------------------------ ------ --------------------- 11713 Ar user specified 8 19 4s3p1d 11714 11715 11716 Caching 1-el integrals 11717 11718 General Information 11719 ------------------- 11720 SCF calculation type: DFT 11721 Wavefunction type: closed shell. 11722 No. of atoms : 1 11723 No. of electrons : 18 11724 Alpha electrons : 9 11725 Beta electrons : 9 11726 Charge : 0 11727 Spin multiplicity: 1 11728 Use of symmetry is: off; symmetry adaption is: off 11729 Maximum number of iterations: 30 11730 AO basis - number of functions: 19 11731 number of shells: 8 11732 Convergence on energy requested: 1.00D-06 11733 Convergence on density requested: 1.00D-05 11734 Convergence on gradient requested: 5.00D-04 11735 11736 XC Information 11737 -------------- 11738 Slater Exchange Functional 1.000 local 11739 VWN V Correlation Functional 1.000 local 11740 11741 Grid Information 11742 ---------------- 11743 Grid used for XC integration: medium 11744 Radial quadrature: Mura-Knowles 11745 Angular quadrature: Lebedev. 11746 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 11747 --- ---------- --------- --------- --------- 11748 Ar 1.00 88 4.0 590 11749 Grid pruning is: on 11750 Number of quadrature shells: 88 11751 Spatial weights used: Erf1 11752 11753 Convergence Information 11754 ----------------------- 11755 Convergence aids based upon iterative change in 11756 total energy or number of iterations. 11757 Levelshifting, if invoked, occurs when the 11758 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 11759 DIIS, if invoked, will attempt to extrapolate 11760 using up to (NFOCK): 10 stored Fock matrices. 11761 11762 Damping( 0%) Levelshifting(0.5) DIIS 11763 --------------- ------------------- --------------- 11764 dE on: start ASAP start 11765 dE off: 2 iters 30 iters 30 iters 11766 11767 11768 Screening Tolerance Information 11769 ------------------------------- 11770 Density screening/tol_rho: 1.00D-10 11771 AO Gaussian exp screening on grid/accAOfunc: 14 11772 CD Gaussian exp screening on grid/accCDfunc: 20 11773 XC Gaussian exp screening on grid/accXCfunc: 20 11774 Schwarz screening/accCoul: 1.00D-08 11775 11776 ================================== 11777 === Current Density Functional === 11778 ================================== 11779 11780 1.00000000 VS98 Exchange (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) 11781 11782 Superposition of Atomic Density Guess 11783 ------------------------------------- 11784 11785 Sum of atomic energies: -526.71772032 11786 11787 Non-variational initial energy 11788 ------------------------------ 11789 11790 Total energy = -526.717720 11791 1-e energy = -727.986939 11792 2-e energy = 201.269218 11793 HOMO = -0.592639 11794 LUMO = 0.610043 11795 11796 Time after variat. SCF: 6.2 11797 Time prior to 1st pass: 6.2 11798 11799 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 11800 Record size in doubles = 12289 No. of grid_pts per rec = 3070 11801 Max. records in memory = 6 Max. recs in file = 253312716 11802 11803 11804 Memory utilization after 1st SCF pass: 11805 Heap Space remaining (MW): 13.03 13031073 11806 Stack Space remaining (MW): 13.11 13107002 11807 11808 convergence iter energy DeltaE RMS-Dens Diis-err time 11809 ---------------- ----- ----------------- --------- --------- --------- ------ 11810 d= 0,ls=0.0,diis 1 -526.7491336584 -5.27D+02 7.83D-03 3.16D-01 6.2 11811 d= 0,ls=0.0,diis 2 -526.7533106848 -4.18D-03 1.39D-03 6.15D-04 6.3 11812 d= 0,ls=0.0,diis 3 -526.7533380979 -2.74D-05 6.52D-04 1.29D-04 6.3 11813 d= 0,ls=0.0,diis 4 -526.7533541371 -1.60D-05 6.87D-05 2.14D-06 6.3 11814 d= 0,ls=0.0,diis 5 -526.7533543517 -2.15D-07 1.13D-07 4.64D-12 6.4 11815 11816 11817 Total DFT energy = -526.753354351701 11818 One electron energy = -728.071740369761 11819 Coulomb energy = 231.436231946609 11820 Exchange-Corr. energy = -30.117845928550 11821 Nuclear repulsion energy = 0.000000000000 11822 11823 Numeric. integr. density = 18.000000112806 11824 11825 Total iterative time = 0.2s 11826 11827 11828 11829 DFT Final Molecular Orbital Analysis 11830 ------------------------------------ 11831 11832 Vector 1 Occ=2.000000D+00 E=-1.144782D+02 11833 MO Center= 1.6D-19, 2.8D-18, -1.6D-18, r^2= 2.8D-03 11834 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11835 ----- ------------ --------------- ----- ------------ --------------- 11836 1 0.995833 1 Ar s 11837 11838 Vector 2 Occ=2.000000D+00 E=-1.092253D+01 11839 MO Center= -8.6D-17, 1.0D-17, 3.1D-17, r^2= 5.8D-02 11840 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11841 ----- ------------ --------------- ----- ------------ --------------- 11842 2 1.043486 1 Ar s 1 -0.311376 1 Ar s 11843 11844 Vector 3 Occ=2.000000D+00 E=-8.541020D+00 11845 MO Center= -1.6D-18, 3.0D-17, -2.4D-17, r^2= 5.0D-02 11846 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11847 ----- ------------ --------------- ----- ------------ --------------- 11848 7 0.954994 1 Ar pz 6 -0.271939 1 Ar py 11849 11850 Vector 4 Occ=2.000000D+00 E=-8.541020D+00 11851 MO Center= 3.7D-17, -3.7D-17, -4.1D-18, r^2= 5.0D-02 11852 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11853 ----- ------------ --------------- ----- ------------ --------------- 11854 5 0.930915 1 Ar px 6 -0.349029 1 Ar py 11855 11856 Vector 5 Occ=2.000000D+00 E=-8.541020D+00 11857 MO Center= 6.0D-18, 1.2D-17, -5.3D-18, r^2= 5.0D-02 11858 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11859 ----- ------------ --------------- ----- ------------ --------------- 11860 6 0.891134 1 Ar py 5 0.345486 1 Ar px 11861 7 0.276426 1 Ar pz 11862 11863 Vector 6 Occ=2.000000D+00 E=-8.673534D-01 11864 MO Center= -4.4D-17, 1.2D-16, 8.0D-17, r^2= 6.6D-01 11865 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11866 ----- ------------ --------------- ----- ------------ --------------- 11867 3 0.634133 1 Ar s 4 0.462509 1 Ar s 11868 2 0.401372 1 Ar s 11869 11870 Vector 7 Occ=2.000000D+00 E=-3.523529D-01 11871 MO Center= 4.7D-17, -1.3D-16, -5.5D-17, r^2= 9.3D-01 11872 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11873 ----- ------------ --------------- ----- ------------ --------------- 11874 9 0.807881 1 Ar py 12 0.327750 1 Ar py 11875 6 -0.317335 1 Ar py 11876 11877 Vector 8 Occ=2.000000D+00 E=-3.523529D-01 11878 MO Center= 2.1D-17, 4.2D-17, -2.7D-16, r^2= 9.3D-01 11879 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11880 ----- ------------ --------------- ----- ------------ --------------- 11881 10 0.704215 1 Ar pz 8 -0.414109 1 Ar px 11882 13 0.285693 1 Ar pz 7 -0.276614 1 Ar pz 11883 11 -0.168000 1 Ar px 5 0.162661 1 Ar px 11884 11885 Vector 9 Occ=2.000000D+00 E=-3.523529D-01 11886 MO Center= -8.6D-18, 1.7D-17, 7.7D-17, r^2= 9.3D-01 11887 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11888 ----- ------------ --------------- ----- ------------ --------------- 11889 8 0.695243 1 Ar px 10 0.411844 1 Ar pz 11890 11 0.282053 1 Ar px 5 -0.273090 1 Ar px 11891 13 0.167081 1 Ar pz 7 -0.161772 1 Ar pz 11892 11893 Vector 10 Occ=0.000000D+00 E= 4.732144D-01 11894 MO Center= -3.5D-17, 1.5D-15, 5.7D-17, r^2= 2.5D+00 11895 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11896 ----- ------------ --------------- ----- ------------ --------------- 11897 12 1.211142 1 Ar py 9 -1.060463 1 Ar py 11898 6 0.298083 1 Ar py 11899 11900 Vector 11 Occ=0.000000D+00 E= 4.732144D-01 11901 MO Center= -4.4D-15, -9.5D-18, 1.3D-15, r^2= 2.5D+00 11902 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11903 ----- ------------ --------------- ----- ------------ --------------- 11904 11 1.159054 1 Ar px 8 -1.014855 1 Ar px 11905 13 -0.354745 1 Ar pz 10 0.310611 1 Ar pz 11906 5 0.285263 1 Ar px 11907 11908 Vector 12 Occ=0.000000D+00 E= 4.732144D-01 11909 MO Center= 7.9D-16, -1.0D-16, 2.5D-15, r^2= 2.5D+00 11910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11911 ----- ------------ --------------- ----- ------------ --------------- 11912 13 1.158171 1 Ar pz 10 -1.014082 1 Ar pz 11913 11 0.354294 1 Ar px 8 -0.310216 1 Ar px 11914 7 0.285046 1 Ar pz 11915 11916 Vector 13 Occ=0.000000D+00 E= 5.658606D-01 11917 MO Center= 3.5D-15, -1.3D-15, -3.7D-15, r^2= 1.7D+00 11918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11919 ----- ------------ --------------- ----- ------------ --------------- 11920 4 1.948250 1 Ar s 3 -1.361618 1 Ar s 11921 14 -0.242513 1 Ar dxx 17 -0.242513 1 Ar dyy 11922 19 -0.242513 1 Ar dzz 11923 11924 Vector 14 Occ=0.000000D+00 E= 9.152768D-01 11925 MO Center= -5.7D-18, -2.3D-17, -2.6D-16, r^2= 5.8D-01 11926 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11927 ----- ------------ --------------- ----- ------------ --------------- 11928 19 0.922915 1 Ar dzz 14 -0.617688 1 Ar dxx 11929 15 0.585165 1 Ar dxy 17 -0.305227 1 Ar dyy 11930 11931 Vector 15 Occ=0.000000D+00 E= 9.152768D-01 11932 MO Center= -5.9D-17, -3.6D-17, -9.6D-17, r^2= 5.8D-01 11933 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11934 ----- ------------ --------------- ----- ------------ --------------- 11935 15 1.350166 1 Ar dxy 17 0.613620 1 Ar dyy 11936 19 -0.383738 1 Ar dzz 14 -0.229882 1 Ar dxx 11937 11938 Vector 16 Occ=0.000000D+00 E= 9.152768D-01 11939 MO Center= 2.1D-16, -2.1D-16, -2.6D-17, r^2= 5.8D-01 11940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11941 ----- ------------ --------------- ----- ------------ --------------- 11942 15 0.894425 1 Ar dxy 14 0.750766 1 Ar dxx 11943 17 -0.725531 1 Ar dyy 11944 11945 Vector 17 Occ=0.000000D+00 E= 9.152768D-01 11946 MO Center= 2.3D-17, 1.1D-17, 1.8D-16, r^2= 5.8D-01 11947 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11948 ----- ------------ --------------- ----- ------------ --------------- 11949 18 1.386976 1 Ar dyz 16 1.031035 1 Ar dxz 11950 11951 Vector 18 Occ=0.000000D+00 E= 9.152768D-01 11952 MO Center= -1.0D-16, 4.4D-17, -1.5D-16, r^2= 5.8D-01 11953 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11954 ----- ------------ --------------- ----- ------------ --------------- 11955 16 1.383760 1 Ar dxz 18 -1.025381 1 Ar dyz 11956 15 -0.183521 1 Ar dxy 11957 11958 Vector 19 Occ=0.000000D+00 E= 4.286703D+00 11959 MO Center= 2.0D-17, -1.2D-17, -2.8D-17, r^2= 6.6D-01 11960 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11961 ----- ------------ --------------- ----- ------------ --------------- 11962 3 3.819255 1 Ar s 14 -2.026649 1 Ar dxx 11963 17 -2.026649 1 Ar dyy 19 -2.026649 1 Ar dzz 11964 4 0.929323 1 Ar s 2 0.681157 1 Ar s 11965 1 -0.197710 1 Ar s 11966 11967 ----------------------- 11968 Performance information 11969 ----------------------- 11970 11971 Timer overhead = 6.00D-07 seconds/call 11972 11973 Nr. of calls CPU time (s) Wall time (s) GFlops 11974 --------------- ------------------- ------------------------------ ------------------- 11975Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 11976dft: 1-e 5 5 5 0.0 0.0 0.0 2.26E-4 2.29E-4 2.31E-4 4.62E-5 0.0 0.0 0.0 11977dft: gues 1 1 1 3.10E-2 3.30E-2 3.40E-2 3.40E-2 3.40E-2 3.40E-2 3.40E-2 0.0 0.0 0.0 11978dft: xc 5 5 5 0.15 0.15 0.15 0.15 0.15 0.15 3.03E-2 0.0 0.0 0.0 11979dft:xcrho 40 47 55 3.10E-2 3.30E-2 3.50E-2 3.40E-2 3.50E-2 3.62E-2 6.58E-4 0.0 0.0 0.0 11980dft:tabcd 40 47 55 2.20E-2 2.37E-2 2.70E-2 2.23E-2 2.30E-2 2.38E-2 4.33E-4 0.0 0.0 0.0 11981dft:ebf 40 47 55 1.30E-2 1.87E-2 2.50E-2 1.71E-2 1.89E-2 2.38E-2 4.32E-4 0.0 0.0 0.0 11982dft:excf 40 47 55 7.00E-3 1.07E-2 1.40E-2 9.44E-3 9.72E-3 1.01E-2 1.83E-4 0.0 0.0 0.0 11983dft:diag 6 6 6 0.0 0.0 0.0 4.04E-4 4.04E-4 4.04E-4 6.73E-5 0.0 0.0 0.0 11984dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.84E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 11985dft:bld12 5 5 5 0.0 0.0 0.0 5.03E-4 5.04E-4 5.05E-4 1.01E-4 0.0 0.0 0.0 11986dft:diis 5 5 5 0.0 7.49E-4 1.00E-3 1.77E-3 1.77E-3 1.77E-3 3.54E-4 0.0 0.0 0.0 11987dft:fockb 5 5 5 0.15 0.15 0.15 0.15 0.15 0.15 3.04E-2 0.0 0.0 0.0 11988dft:dgemm 41 41 41 0.0 1.25E-3 2.00E-3 1.10E-3 1.14E-3 1.16E-3 2.82E-5 0.0 0.0 0.0 11989dft:scfen 1 1 1 1.00E-3 2.00E-3 3.00E-3 3.55E-3 3.55E-3 3.55E-3 3.55E-3 0.0 0.0 0.0 11990dft:scf 1 1 1 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 11991dft:total 1 1 1 0.20 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 11992 11993 The average no. of pstat calls per process was 2.69D+02 11994 with a timing overhead of 1.61D-04s 11995 11996 11997 Task times cpu: 0.2s wall: 0.2s 11998 11999 12000 NWChem Input Module 12001 ------------------- 12002 12003 12004 12005 NWChem DFT Module 12006 ----------------- 12007 12008 12009 12010 12011 Summary of "ao basis" -> "ao basis" (cartesian) 12012 ------------------------------------------------------------------------------ 12013 Tag Description Shells Functions and Types 12014 ---------------- ------------------------------ ------ --------------------- 12015 Ar user specified 8 19 4s3p1d 12016 12017 12018 Caching 1-el integrals 12019 12020 General Information 12021 ------------------- 12022 SCF calculation type: DFT 12023 Wavefunction type: closed shell. 12024 No. of atoms : 1 12025 No. of electrons : 18 12026 Alpha electrons : 9 12027 Beta electrons : 9 12028 Charge : 0 12029 Spin multiplicity: 1 12030 Use of symmetry is: off; symmetry adaption is: off 12031 Maximum number of iterations: 30 12032 AO basis - number of functions: 19 12033 number of shells: 8 12034 Convergence on energy requested: 1.00D-06 12035 Convergence on density requested: 1.00D-05 12036 Convergence on gradient requested: 5.00D-04 12037 12038 XC Information 12039 -------------- 12040 Slater Exchange Functional 1.000 local 12041 VWN V Correlation Functional 1.000 local 12042 12043 Grid Information 12044 ---------------- 12045 Grid used for XC integration: medium 12046 Radial quadrature: Mura-Knowles 12047 Angular quadrature: Lebedev. 12048 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 12049 --- ---------- --------- --------- --------- 12050 Ar 1.00 88 4.0 590 12051 Grid pruning is: on 12052 Number of quadrature shells: 88 12053 Spatial weights used: Erf1 12054 12055 Convergence Information 12056 ----------------------- 12057 Convergence aids based upon iterative change in 12058 total energy or number of iterations. 12059 Levelshifting, if invoked, occurs when the 12060 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 12061 DIIS, if invoked, will attempt to extrapolate 12062 using up to (NFOCK): 10 stored Fock matrices. 12063 12064 Damping( 0%) Levelshifting(0.5) DIIS 12065 --------------- ------------------- --------------- 12066 dE on: start ASAP start 12067 dE off: 2 iters 30 iters 30 iters 12068 12069 12070 Screening Tolerance Information 12071 ------------------------------- 12072 Density screening/tol_rho: 1.00D-10 12073 AO Gaussian exp screening on grid/accAOfunc: 14 12074 CD Gaussian exp screening on grid/accCDfunc: 20 12075 XC Gaussian exp screening on grid/accXCfunc: 20 12076 Schwarz screening/accCoul: 1.00D-08 12077 12078 ================================== 12079 === Current Density Functional === 12080 ================================== 12081 12082 1.00000000 Hartree-Fock Exchange 12083 1.00000000 VWN1 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 12084 12085 Superposition of Atomic Density Guess 12086 ------------------------------------- 12087 12088 Sum of atomic energies: -526.71772032 12089 12090 Non-variational initial energy 12091 ------------------------------ 12092 12093 Total energy = -526.717720 12094 1-e energy = -727.986939 12095 2-e energy = 201.269218 12096 HOMO = -0.592639 12097 LUMO = 0.610043 12098 12099 Time after variat. SCF: 6.4 12100 Time prior to 1st pass: 6.4 12101 12102 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 12103 Record size in doubles = 12289 No. of grid_pts per rec = 3070 12104 Max. records in memory = 6 Max. recs in file = 253312716 12105 12106 12107 Memory utilization after 1st SCF pass: 12108 Heap Space remaining (MW): 13.03 13031073 12109 Stack Space remaining (MW): 13.11 13107002 12110 12111 convergence iter energy DeltaE RMS-Dens Diis-err time 12112 ---------------- ----- ----------------- --------- --------- --------- ------ 12113 d= 0,ls=0.0,diis 1 -528.1524558877 -5.28D+02 4.67D-03 6.72D-03 6.4 12114 d= 0,ls=0.0,diis 2 -528.1531324842 -6.77D-04 9.62D-04 4.02D-04 6.5 12115 d= 0,ls=0.0,diis 3 -528.1531688251 -3.63D-05 4.36D-05 7.52D-07 6.5 12116 d= 0,ls=0.0,diis 4 -528.1531688836 -5.85D-08 4.72D-06 5.84D-09 6.5 12117 12118 12119 Total DFT energy = -528.153168883624 12120 One electron energy = -728.511635066989 12121 Coulomb energy = 231.936496709061 12122 Exchange-Corr. energy = -31.578030525696 12123 Nuclear repulsion energy = 0.000000000000 12124 12125 Numeric. integr. density = 18.000000110362 12126 12127 Total iterative time = 0.1s 12128 12129 12130 12131 DFT Final Molecular Orbital Analysis 12132 ------------------------------------ 12133 12134 Vector 1 Occ=2.000000D+00 E=-1.186931D+02 12135 MO Center= 5.6D-18, -3.6D-18, -6.4D-18, r^2= 2.8D-03 12136 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12137 ----- ------------ --------------- ----- ------------ --------------- 12138 1 0.996345 1 Ar s 12139 12140 Vector 2 Occ=2.000000D+00 E=-1.238221D+01 12141 MO Center= 1.0D-16, 4.1D-18, 4.5D-16, r^2= 5.6D-02 12142 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12143 ----- ------------ --------------- ----- ------------ --------------- 12144 2 1.052995 1 Ar s 1 -0.313827 1 Ar s 12145 12146 Vector 3 Occ=2.000000D+00 E=-9.638359D+00 12147 MO Center= -1.1D-16, -1.1D-16, -4.3D-17, r^2= 4.9D-02 12148 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12149 ----- ------------ --------------- ----- ------------ --------------- 12150 6 0.677159 1 Ar py 5 0.652417 1 Ar px 12151 7 0.334954 1 Ar pz 12152 12153 Vector 4 Occ=2.000000D+00 E=-9.638359D+00 12154 MO Center= 5.0D-17, -3.7D-17, -4.5D-19, r^2= 4.9D-02 12155 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12156 ----- ------------ --------------- ----- ------------ --------------- 12157 5 0.736138 1 Ar px 7 -0.482983 1 Ar pz 12158 6 -0.470335 1 Ar py 12159 12160 Vector 5 Occ=2.000000D+00 E=-9.638359D+00 12161 MO Center= -4.1D-17, 1.9D-16, -2.6D-16, r^2= 4.9D-02 12162 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12163 ----- ------------ --------------- ----- ------------ --------------- 12164 7 0.806796 1 Ar pz 6 -0.562696 1 Ar py 12165 5 0.169823 1 Ar px 12166 12167 Vector 6 Occ=2.000000D+00 E=-1.332664D+00 12168 MO Center= -1.4D-16, 2.2D-17, -4.0D-16, r^2= 6.5D-01 12169 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12170 ----- ------------ --------------- ----- ------------ --------------- 12171 3 0.633561 1 Ar s 4 0.454032 1 Ar s 12172 2 0.389451 1 Ar s 12173 12174 Vector 7 Occ=2.000000D+00 E=-6.447902D-01 12175 MO Center= 2.3D-16, 9.9D-17, 1.8D-16, r^2= 9.2D-01 12176 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12177 ----- ------------ --------------- ----- ------------ --------------- 12178 8 0.505893 1 Ar px 9 0.495371 1 Ar py 12179 10 0.414295 1 Ar pz 11 0.202213 1 Ar px 12180 12 0.198008 1 Ar py 5 -0.194706 1 Ar px 12181 6 -0.190657 1 Ar py 13 0.165600 1 Ar pz 12182 7 -0.159453 1 Ar pz 12183 12184 Vector 8 Occ=2.000000D+00 E=-6.447902D-01 12185 MO Center= 5.6D-17, 4.2D-17, -6.9D-17, r^2= 9.2D-01 12186 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12187 ----- ------------ --------------- ----- ------------ --------------- 12188 8 0.645518 1 Ar px 9 -0.372899 1 Ar py 12189 10 -0.342363 1 Ar pz 11 0.258024 1 Ar px 12190 5 -0.248445 1 Ar px 12191 12192 Vector 9 Occ=2.000000D+00 E=-6.447902D-01 12193 MO Center= 3.4D-17, -3.2D-16, 2.2D-16, r^2= 9.2D-01 12194 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12195 ----- ------------ --------------- ----- ------------ --------------- 12196 10 0.619764 1 Ar pz 9 -0.537135 1 Ar py 12197 13 0.247730 1 Ar pz 7 -0.238533 1 Ar pz 12198 12 -0.214702 1 Ar py 6 0.206731 1 Ar py 12199 12200 Vector 10 Occ=0.000000D+00 E= 5.696250D-01 12201 MO Center= -5.9D-16, -5.2D-16, -1.6D-16, r^2= 2.5D+00 12202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12203 ----- ------------ --------------- ----- ------------ --------------- 12204 11 0.851536 1 Ar px 12 0.805800 1 Ar py 12205 8 -0.743318 1 Ar px 9 -0.703394 1 Ar py 12206 13 0.311789 1 Ar pz 10 -0.272165 1 Ar pz 12207 5 0.205658 1 Ar px 6 0.194612 1 Ar py 12208 12209 Vector 11 Occ=0.000000D+00 E= 5.696250D-01 12210 MO Center= -3.0D-16, 3.5D-16, 5.3D-18, r^2= 2.5D+00 12211 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12212 ----- ------------ --------------- ----- ------------ --------------- 12213 12 -0.885998 1 Ar py 11 0.828171 1 Ar px 12214 9 0.773400 1 Ar py 8 -0.722922 1 Ar px 12215 6 -0.213981 1 Ar py 5 0.200015 1 Ar px 12216 12217 Vector 12 Occ=0.000000D+00 E= 5.696250D-01 12218 MO Center= -5.3D-18, 1.7D-17, -3.9D-16, r^2= 2.5D+00 12219 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12220 ----- ------------ --------------- ----- ------------ --------------- 12221 13 1.172027 1 Ar pz 10 -1.023078 1 Ar pz 12222 7 0.283061 1 Ar pz 11 -0.246293 1 Ar px 12223 8 0.214992 1 Ar px 12 -0.193222 1 Ar py 12224 9 0.168666 1 Ar py 12225 12226 Vector 13 Occ=0.000000D+00 E= 6.873076D-01 12227 MO Center= 8.5D-16, -4.7D-17, 6.0D-16, r^2= 1.7D+00 12228 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12229 ----- ------------ --------------- ----- ------------ --------------- 12230 4 1.968763 1 Ar s 3 -1.279843 1 Ar s 12231 14 -0.284432 1 Ar dxx 17 -0.284432 1 Ar dyy 12232 19 -0.284432 1 Ar dzz 12233 12234 Vector 14 Occ=0.000000D+00 E= 1.159221D+00 12235 MO Center= -2.9D-17, -8.2D-17, 1.2D-16, r^2= 5.8D-01 12236 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12237 ----- ------------ --------------- ----- ------------ --------------- 12238 19 0.964868 1 Ar dzz 17 -0.709567 1 Ar dyy 12239 14 -0.255301 1 Ar dxx 12240 12241 Vector 15 Occ=0.000000D+00 E= 1.159221D+00 12242 MO Center= 2.2D-16, 5.7D-17, 8.2D-18, r^2= 5.8D-01 12243 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12244 ----- ------------ --------------- ----- ------------ --------------- 12245 14 0.858464 1 Ar dxx 15 0.767486 1 Ar dxy 12246 17 -0.629987 1 Ar dyy 19 -0.228478 1 Ar dzz 12247 16 0.178918 1 Ar dxz 12248 12249 Vector 16 Occ=0.000000D+00 E= 1.159221D+00 12250 MO Center= -8.1D-17, 7.2D-17, 1.7D-17, r^2= 5.8D-01 12251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12252 ----- ------------ --------------- ----- ------------ --------------- 12253 15 1.444648 1 Ar dxy 14 -0.440852 1 Ar dxx 12254 16 0.396891 1 Ar dxz 18 -0.370723 1 Ar dyz 12255 17 0.313947 1 Ar dyy 12256 12257 Vector 17 Occ=0.000000D+00 E= 1.159221D+00 12258 MO Center= 3.8D-17, -3.6D-17, 6.7D-17, r^2= 5.8D-01 12259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12260 ----- ------------ --------------- ----- ------------ --------------- 12261 18 1.609808 1 Ar dyz 15 0.472863 1 Ar dxy 12262 16 -0.417584 1 Ar dxz 12263 12264 Vector 18 Occ=0.000000D+00 E= 1.159221D+00 12265 MO Center= 1.2D-16, 5.5D-17, -9.6D-17, r^2= 5.8D-01 12266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12267 ----- ------------ --------------- ----- ------------ --------------- 12268 16 1.623594 1 Ar dxz 18 0.513728 1 Ar dyz 12269 15 -0.316175 1 Ar dxy 12270 12271 Vector 19 Occ=0.000000D+00 E= 4.630432D+00 12272 MO Center= 8.6D-18, 1.2D-17, -2.2D-18, r^2= 6.3D-01 12273 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12274 ----- ------------ --------------- ----- ------------ --------------- 12275 3 3.847165 1 Ar s 14 -2.021063 1 Ar dxx 12276 17 -2.021063 1 Ar dyy 19 -2.021063 1 Ar dzz 12277 4 0.889427 1 Ar s 2 0.673452 1 Ar s 12278 1 -0.196217 1 Ar s 12279 12280 ----------------------- 12281 Performance information 12282 ----------------------- 12283 12284 Timer overhead = 4.00D-07 seconds/call 12285 12286 Nr. of calls CPU time (s) Wall time (s) GFlops 12287 --------------- ------------------- ------------------------------ ------------------- 12288Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 12289dft: 1-e 4 4 4 0.0 0.0 0.0 1.82E-4 1.83E-4 1.84E-4 4.60E-5 0.0 0.0 0.0 12290dft: gues 1 1 1 3.10E-2 3.20E-2 3.30E-2 3.31E-2 3.31E-2 3.31E-2 3.31E-2 0.0 0.0 0.0 12291dft: xc 4 4 4 7.20E-2 7.45E-2 7.60E-2 7.58E-2 7.58E-2 7.58E-2 1.89E-2 0.0 0.0 0.0 12292dft:xcrho 36 38 44 3.00E-3 5.75E-3 7.00E-3 4.77E-3 4.96E-3 5.18E-3 1.18E-4 0.0 0.0 0.0 12293dft:tabcd 36 38 44 3.00E-3 4.75E-3 6.00E-3 3.42E-3 3.71E-3 4.38E-3 9.96E-5 0.0 0.0 0.0 12294dft:ebf 36 38 44 1.00E-3 2.50E-3 4.00E-3 4.43E-3 4.60E-3 4.83E-3 1.10E-4 0.0 0.0 0.0 12295dft:excf 36 38 44 6.00E-3 7.00E-3 8.00E-3 6.24E-3 6.53E-3 6.82E-3 1.55E-4 0.0 0.0 0.0 12296dft:diag 5 5 5 0.0 0.0 0.0 3.30E-4 3.31E-4 3.32E-4 6.64E-5 0.0 0.0 0.0 12297dft:vcoul 4 4 4 0.0 0.0 0.0 2.81E-5 3.03E-5 3.22E-5 8.05E-6 0.0 0.0 0.0 12298dft:bld12 4 4 4 1.00E-3 1.00E-3 1.00E-3 3.98E-4 3.98E-4 3.98E-4 9.95E-5 0.0 0.0 0.0 12299dft:diis 4 4 4 1.00E-3 1.50E-3 2.00E-3 1.41E-3 1.41E-3 1.41E-3 3.54E-4 0.0 0.0 0.0 12300dft:fockb 4 4 4 7.20E-2 7.45E-2 7.60E-2 7.61E-2 7.61E-2 7.61E-2 1.90E-2 0.0 0.0 0.0 12301dft:dgemm 33 33 33 1.00E-3 1.50E-3 2.00E-3 8.82E-4 9.19E-4 9.32E-4 2.82E-5 0.0 0.0 0.0 12302dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.74E-3 3.74E-3 3.74E-3 3.74E-3 0.0 0.0 0.0 12303dft:scf 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 12304dft:total 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 12305 12306 The average no. of pstat calls per process was 2.18D+02 12307 with a timing overhead of 8.72D-05s 12308 12309 12310 Task times cpu: 0.1s wall: 0.1s 12311 12312 12313 NWChem Input Module 12314 ------------------- 12315 12316 12317 12318 NWChem DFT Module 12319 ----------------- 12320 12321 12322 12323 12324 Summary of "ao basis" -> "ao basis" (cartesian) 12325 ------------------------------------------------------------------------------ 12326 Tag Description Shells Functions and Types 12327 ---------------- ------------------------------ ------ --------------------- 12328 Ar user specified 8 19 4s3p1d 12329 12330 12331 Caching 1-el integrals 12332 12333 General Information 12334 ------------------- 12335 SCF calculation type: DFT 12336 Wavefunction type: closed shell. 12337 No. of atoms : 1 12338 No. of electrons : 18 12339 Alpha electrons : 9 12340 Beta electrons : 9 12341 Charge : 0 12342 Spin multiplicity: 1 12343 Use of symmetry is: off; symmetry adaption is: off 12344 Maximum number of iterations: 30 12345 AO basis - number of functions: 19 12346 number of shells: 8 12347 Convergence on energy requested: 1.00D-06 12348 Convergence on density requested: 1.00D-05 12349 Convergence on gradient requested: 5.00D-04 12350 12351 XC Information 12352 -------------- 12353 Slater Exchange Functional 1.000 local 12354 VWN V Correlation Functional 1.000 local 12355 12356 Grid Information 12357 ---------------- 12358 Grid used for XC integration: medium 12359 Radial quadrature: Mura-Knowles 12360 Angular quadrature: Lebedev. 12361 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 12362 --- ---------- --------- --------- --------- 12363 Ar 1.00 88 4.0 590 12364 Grid pruning is: on 12365 Number of quadrature shells: 88 12366 Spatial weights used: Erf1 12367 12368 Convergence Information 12369 ----------------------- 12370 Convergence aids based upon iterative change in 12371 total energy or number of iterations. 12372 Levelshifting, if invoked, occurs when the 12373 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 12374 DIIS, if invoked, will attempt to extrapolate 12375 using up to (NFOCK): 10 stored Fock matrices. 12376 12377 Damping( 0%) Levelshifting(0.5) DIIS 12378 --------------- ------------------- --------------- 12379 dE on: start ASAP start 12380 dE off: 2 iters 30 iters 30 iters 12381 12382 12383 Screening Tolerance Information 12384 ------------------------------- 12385 Density screening/tol_rho: 1.00D-10 12386 AO Gaussian exp screening on grid/accAOfunc: 14 12387 CD Gaussian exp screening on grid/accCDfunc: 20 12388 XC Gaussian exp screening on grid/accXCfunc: 20 12389 Schwarz screening/accCoul: 1.00D-08 12390 12391 ================================== 12392 === Current Density Functional === 12393 ================================== 12394 12395 1.00000000 Hartree-Fock Exchange 12396 1.00000000 VWN1RPA Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 12397 12398 Superposition of Atomic Density Guess 12399 ------------------------------------- 12400 12401 Sum of atomic energies: -526.71772032 12402 12403 Non-variational initial energy 12404 ------------------------------ 12405 12406 Total energy = -526.717720 12407 1-e energy = -727.986939 12408 2-e energy = 201.269218 12409 HOMO = -0.592639 12410 LUMO = 0.610043 12411 12412 Time after variat. SCF: 6.6 12413 Time prior to 1st pass: 6.6 12414 12415 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 12416 Record size in doubles = 12289 No. of grid_pts per rec = 3070 12417 Max. records in memory = 6 Max. recs in file = 253312716 12418 12419 12420 Memory utilization after 1st SCF pass: 12421 Heap Space remaining (MW): 13.03 13031073 12422 Stack Space remaining (MW): 13.11 13107002 12423 12424 convergence iter energy DeltaE RMS-Dens Diis-err time 12425 ---------------- ----- ----------------- --------- --------- --------- ------ 12426 d= 0,ls=0.0,diis 1 -528.5185388657 -5.29D+02 5.12D-03 7.76D-03 6.6 12427 d= 0,ls=0.0,diis 2 -528.5193546258 -8.16D-04 1.04D-03 4.81D-04 6.6 12428 d= 0,ls=0.0,diis 3 -528.5193977482 -4.31D-05 5.05D-05 9.43D-07 6.6 12429 d= 0,ls=0.0,diis 4 -528.5193978182 -7.00D-08 5.46D-06 7.61D-09 6.6 12430 12431 12432 Total DFT energy = -528.519397818216 12433 One electron energy = -728.552157602044 12434 Coulomb energy = 231.980286565753 12435 Exchange-Corr. energy = -31.947526781926 12436 Nuclear repulsion energy = 0.000000000000 12437 12438 Numeric. integr. density = 18.000000109653 12439 12440 Total iterative time = 0.1s 12441 12442 12443 12444 DFT Final Molecular Orbital Analysis 12445 ------------------------------------ 12446 12447 Vector 1 Occ=2.000000D+00 E=-1.187122D+02 12448 MO Center= 9.6D-19, -1.7D-18, -4.4D-18, r^2= 2.8D-03 12449 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12450 ----- ------------ --------------- ----- ------------ --------------- 12451 1 0.996345 1 Ar s 12452 12453 Vector 2 Occ=2.000000D+00 E=-1.240093D+01 12454 MO Center= 5.6D-17, 4.6D-18, 1.6D-16, r^2= 5.6D-02 12455 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12456 ----- ------------ --------------- ----- ------------ --------------- 12457 2 1.053006 1 Ar s 1 -0.313830 1 Ar s 12458 12459 Vector 3 Occ=2.000000D+00 E=-9.657123D+00 12460 MO Center= -4.8D-17, -5.0D-18, -3.9D-18, r^2= 4.9D-02 12461 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12462 ----- ------------ --------------- ----- ------------ --------------- 12463 5 0.960511 1 Ar px 6 0.260928 1 Ar py 12464 12465 Vector 4 Occ=2.000000D+00 E=-9.657123D+00 12466 MO Center= 1.3D-17, -2.8D-17, -2.9D-17, r^2= 4.9D-02 12467 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12468 ----- ------------ --------------- ----- ------------ --------------- 12469 6 0.807061 1 Ar py 7 0.560726 1 Ar pz 12470 5 -0.175036 1 Ar px 12471 12472 Vector 5 Occ=2.000000D+00 E=-9.657123D+00 12473 MO Center= -6.2D-18, 7.3D-17, -1.1D-16, r^2= 4.9D-02 12474 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12475 ----- ------------ --------------- ----- ------------ --------------- 12476 7 0.822345 1 Ar pz 6 -0.526277 1 Ar py 12477 5 0.207798 1 Ar px 12478 12479 Vector 6 Occ=2.000000D+00 E=-1.351250D+00 12480 MO Center= -1.5D-16, -1.7D-16, -1.3D-16, r^2= 6.5D-01 12481 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12482 ----- ------------ --------------- ----- ------------ --------------- 12483 3 0.633825 1 Ar s 4 0.453458 1 Ar s 12484 2 0.389423 1 Ar s 12485 12486 Vector 7 Occ=2.000000D+00 E=-6.631811D-01 12487 MO Center= 6.8D-17, 1.2D-16, -1.4D-17, r^2= 9.2D-01 12488 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12489 ----- ------------ --------------- ----- ------------ --------------- 12490 9 0.696732 1 Ar py 10 0.424013 1 Ar pz 12491 12 0.277283 1 Ar py 6 -0.268061 1 Ar py 12492 13 0.168747 1 Ar pz 7 -0.163135 1 Ar pz 12493 12494 Vector 8 Occ=2.000000D+00 E=-6.631811D-01 12495 MO Center= -8.4D-17, 1.1D-16, -6.2D-17, r^2= 9.2D-01 12496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12497 ----- ------------ --------------- ----- ------------ --------------- 12498 10 0.678603 1 Ar pz 9 -0.434785 1 Ar py 12499 13 0.270068 1 Ar pz 7 -0.261086 1 Ar pz 12500 12 -0.173035 1 Ar py 6 0.167280 1 Ar py 12501 8 0.157914 1 Ar px 12502 12503 Vector 9 Occ=2.000000D+00 E=-6.631811D-01 12504 MO Center= 1.3D-16, -4.6D-17, -2.6D-17, r^2= 9.2D-01 12505 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12506 ----- ------------ --------------- ----- ------------ --------------- 12507 8 0.800178 1 Ar px 11 0.318452 1 Ar px 12508 5 -0.307861 1 Ar px 10 -0.184901 1 Ar pz 12509 12510 Vector 10 Occ=0.000000D+00 E= 5.528495D-01 12511 MO Center= -2.1D-16, -6.6D-16, 7.3D-17, r^2= 2.5D+00 12512 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12513 ----- ------------ --------------- ----- ------------ --------------- 12514 12 1.169990 1 Ar py 9 -1.020369 1 Ar py 12515 11 0.285487 1 Ar px 6 0.282228 1 Ar py 12516 8 -0.248979 1 Ar px 12517 12518 Vector 11 Occ=0.000000D+00 E= 5.528495D-01 12519 MO Center= 8.3D-17, -4.5D-17, 1.5D-17, r^2= 2.5D+00 12520 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12521 ----- ------------ --------------- ----- ------------ --------------- 12522 11 1.137737 1 Ar px 8 -0.992241 1 Ar px 12523 12 -0.313368 1 Ar py 13 -0.282293 1 Ar pz 12524 5 0.274448 1 Ar px 9 0.273294 1 Ar py 12525 10 0.246192 1 Ar pz 12526 12527 Vector 12 Occ=0.000000D+00 E= 5.528495D-01 12528 MO Center= 5.4D-17, 9.8D-18, 6.7D-16, r^2= 2.5D+00 12529 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12530 ----- ------------ --------------- ----- ------------ --------------- 12531 13 1.170765 1 Ar pz 10 -1.021045 1 Ar pz 12532 11 0.310461 1 Ar px 7 0.282415 1 Ar pz 12533 8 -0.270758 1 Ar px 12534 12535 Vector 13 Occ=0.000000D+00 E= 6.697943D-01 12536 MO Center= -1.1D-16, 7.7D-16, -6.4D-16, r^2= 1.7D+00 12537 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12538 ----- ------------ --------------- ----- ------------ --------------- 12539 4 1.968804 1 Ar s 3 -1.280038 1 Ar s 12540 14 -0.284233 1 Ar dxx 17 -0.284233 1 Ar dyy 12541 19 -0.284233 1 Ar dzz 12542 12543 Vector 14 Occ=0.000000D+00 E= 1.140699D+00 12544 MO Center= 2.3D-17, -9.7D-17, -4.0D-17, r^2= 5.8D-01 12545 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12546 ----- ------------ --------------- ----- ------------ --------------- 12547 17 0.990879 1 Ar dyy 14 -0.598481 1 Ar dxx 12548 19 -0.392398 1 Ar dzz 12549 12550 Vector 15 Occ=0.000000D+00 E= 1.140699D+00 12551 MO Center= 5.9D-17, 3.8D-17, -2.0D-17, r^2= 5.8D-01 12552 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12553 ----- ------------ --------------- ----- ------------ --------------- 12554 15 1.614315 1 Ar dxy 18 -0.612702 1 Ar dyz 12555 12556 Vector 16 Occ=0.000000D+00 E= 1.140699D+00 12557 MO Center= 5.0D-17, 2.8D-17, -2.0D-16, r^2= 5.8D-01 12558 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12559 ----- ------------ --------------- ----- ------------ --------------- 12560 19 0.916251 1 Ar dzz 14 -0.797333 1 Ar dxx 12561 12562 Vector 17 Occ=0.000000D+00 E= 1.140699D+00 12563 MO Center= 2.0D-17, 1.6D-17, 5.6D-17, r^2= 5.8D-01 12564 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12565 ----- ------------ --------------- ----- ------------ --------------- 12566 18 1.196328 1 Ar dyz 16 1.184284 1 Ar dxz 12567 15 0.382606 1 Ar dxy 12568 12569 Vector 18 Occ=0.000000D+00 E= 1.140699D+00 12570 MO Center= 1.7D-16, -1.2D-16, -1.7D-16, r^2= 5.8D-01 12571 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12572 ----- ------------ --------------- ----- ------------ --------------- 12573 16 1.253885 1 Ar dxz 18 -1.089833 1 Ar dyz 12574 15 -0.485704 1 Ar dxy 12575 12576 Vector 19 Occ=0.000000D+00 E= 4.612147D+00 12577 MO Center= 2.8D-18, -1.3D-17, -3.4D-18, r^2= 6.3D-01 12578 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12579 ----- ------------ --------------- ----- ------------ --------------- 12580 3 3.847057 1 Ar s 14 -2.021090 1 Ar dxx 12581 17 -2.021090 1 Ar dyy 19 -2.021090 1 Ar dzz 12582 4 0.889629 1 Ar s 2 0.673450 1 Ar s 12583 1 -0.196207 1 Ar s 12584 12585 ----------------------- 12586 Performance information 12587 ----------------------- 12588 12589 Timer overhead = 3.00D-07 seconds/call 12590 12591 Nr. of calls CPU time (s) Wall time (s) GFlops 12592 --------------- ------------------- ------------------------------ ------------------- 12593Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 12594dft: 1-e 4 4 4 0.0 0.0 0.0 1.83E-4 1.84E-4 1.86E-4 4.65E-5 0.0 0.0 0.0 12595dft: gues 1 1 1 3.30E-2 3.37E-2 3.40E-2 3.34E-2 3.34E-2 3.34E-2 3.34E-2 0.0 0.0 0.0 12596dft: xc 4 4 4 7.10E-2 7.32E-2 7.50E-2 7.49E-2 7.49E-2 7.49E-2 1.87E-2 0.0 0.0 0.0 12597dft:xcrho 28 38 44 1.00E-3 2.50E-3 4.00E-3 4.73E-3 4.94E-3 5.18E-3 1.18E-4 0.0 0.0 0.0 12598dft:tabcd 28 38 44 1.00E-3 3.75E-3 5.00E-3 3.42E-3 3.53E-3 3.65E-3 8.30E-5 0.0 0.0 0.0 12599dft:ebf 28 38 44 8.00E-3 9.25E-3 1.00E-2 4.49E-3 4.63E-3 4.85E-3 1.10E-4 0.0 0.0 0.0 12600dft:excf 28 38 44 3.00E-3 4.00E-3 6.00E-3 5.87E-3 6.14E-3 6.41E-3 1.46E-4 0.0 0.0 0.0 12601dft:diag 5 5 5 0.0 0.0 0.0 3.28E-4 3.28E-4 3.28E-4 6.57E-5 0.0 0.0 0.0 12602dft:vcoul 4 4 4 0.0 0.0 0.0 3.19E-5 3.24E-5 3.31E-5 8.29E-6 0.0 0.0 0.0 12603dft:bld12 4 4 4 0.0 0.0 0.0 3.95E-4 3.96E-4 3.97E-4 9.92E-5 0.0 0.0 0.0 12604dft:diis 4 4 4 0.0 0.0 0.0 1.40E-3 1.40E-3 1.40E-3 3.50E-4 0.0 0.0 0.0 12605dft:fockb 4 4 4 7.20E-2 7.42E-2 7.60E-2 7.53E-2 7.53E-2 7.53E-2 1.88E-2 0.0 0.0 0.0 12606dft:dgemm 33 33 33 0.0 0.0 0.0 8.71E-4 9.02E-4 9.15E-4 2.77E-5 0.0 0.0 0.0 12607dft:scfen 1 1 1 9.99E-4 2.50E-3 3.00E-3 3.60E-3 3.60E-3 3.60E-3 3.60E-3 0.0 0.0 0.0 12608dft:scf 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 12609dft:total 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 12610 12611 The average no. of pstat calls per process was 2.18D+02 12612 with a timing overhead of 6.54D-05s 12613 12614 12615 Task times cpu: 0.1s wall: 0.1s 12616 12617 12618 NWChem Input Module 12619 ------------------- 12620 12621 12622 12623 NWChem DFT Module 12624 ----------------- 12625 12626 12627 12628 12629 Summary of "ao basis" -> "ao basis" (cartesian) 12630 ------------------------------------------------------------------------------ 12631 Tag Description Shells Functions and Types 12632 ---------------- ------------------------------ ------ --------------------- 12633 Ar user specified 8 19 4s3p1d 12634 12635 12636 Caching 1-el integrals 12637 12638 General Information 12639 ------------------- 12640 SCF calculation type: DFT 12641 Wavefunction type: closed shell. 12642 No. of atoms : 1 12643 No. of electrons : 18 12644 Alpha electrons : 9 12645 Beta electrons : 9 12646 Charge : 0 12647 Spin multiplicity: 1 12648 Use of symmetry is: off; symmetry adaption is: off 12649 Maximum number of iterations: 30 12650 AO basis - number of functions: 19 12651 number of shells: 8 12652 Convergence on energy requested: 1.00D-06 12653 Convergence on density requested: 1.00D-05 12654 Convergence on gradient requested: 5.00D-04 12655 12656 XC Information 12657 -------------- 12658 Slater Exchange Functional 1.000 local 12659 VWN V Correlation Functional 1.000 local 12660 12661 Grid Information 12662 ---------------- 12663 Grid used for XC integration: medium 12664 Radial quadrature: Mura-Knowles 12665 Angular quadrature: Lebedev. 12666 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 12667 --- ---------- --------- --------- --------- 12668 Ar 1.00 88 4.0 590 12669 Grid pruning is: on 12670 Number of quadrature shells: 88 12671 Spatial weights used: Erf1 12672 12673 Convergence Information 12674 ----------------------- 12675 Convergence aids based upon iterative change in 12676 total energy or number of iterations. 12677 Levelshifting, if invoked, occurs when the 12678 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 12679 DIIS, if invoked, will attempt to extrapolate 12680 using up to (NFOCK): 10 stored Fock matrices. 12681 12682 Damping( 0%) Levelshifting(0.5) DIIS 12683 --------------- ------------------- --------------- 12684 dE on: start ASAP start 12685 dE off: 2 iters 30 iters 30 iters 12686 12687 12688 Screening Tolerance Information 12689 ------------------------------- 12690 Density screening/tol_rho: 1.00D-10 12691 AO Gaussian exp screening on grid/accAOfunc: 14 12692 CD Gaussian exp screening on grid/accCDfunc: 20 12693 XC Gaussian exp screening on grid/accXCfunc: 20 12694 Schwarz screening/accCoul: 1.00D-08 12695 12696 ================================== 12697 === Current Density Functional === 12698 ================================== 12699 12700 1.00000000 Hartree-Fock Exchange 12701 1.00000000 VWN2 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 12702 12703 Superposition of Atomic Density Guess 12704 ------------------------------------- 12705 12706 Sum of atomic energies: -526.71772032 12707 12708 Non-variational initial energy 12709 ------------------------------ 12710 12711 Total energy = -526.717720 12712 1-e energy = -727.986939 12713 2-e energy = 201.269218 12714 HOMO = -0.592639 12715 LUMO = 0.610043 12716 12717 Time after variat. SCF: 6.7 12718 Time prior to 1st pass: 6.7 12719 12720 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 12721 Record size in doubles = 12289 No. of grid_pts per rec = 3070 12722 Max. records in memory = 6 Max. recs in file = 253312716 12723 12724 12725 Memory utilization after 1st SCF pass: 12726 Heap Space remaining (MW): 13.03 13031073 12727 Stack Space remaining (MW): 13.11 13107002 12728 12729 convergence iter energy DeltaE RMS-Dens Diis-err time 12730 ---------------- ----- ----------------- --------- --------- --------- ------ 12731 d= 0,ls=0.0,diis 1 -528.1524558877 -5.28D+02 4.67D-03 6.72D-03 6.7 12732 d= 0,ls=0.0,diis 2 -528.1531324842 -6.77D-04 9.62D-04 4.02D-04 6.7 12733 d= 0,ls=0.0,diis 3 -528.1531688251 -3.63D-05 4.36D-05 7.52D-07 6.7 12734 d= 0,ls=0.0,diis 4 -528.1531688836 -5.85D-08 4.72D-06 5.84D-09 6.8 12735 12736 12737 Total DFT energy = -528.153168883624 12738 One electron energy = -728.511635066990 12739 Coulomb energy = 231.936496709062 12740 Exchange-Corr. energy = -31.578030525696 12741 Nuclear repulsion energy = 0.000000000000 12742 12743 Numeric. integr. density = 18.000000110363 12744 12745 Total iterative time = 0.1s 12746 12747 12748 12749 DFT Final Molecular Orbital Analysis 12750 ------------------------------------ 12751 12752 Vector 1 Occ=2.000000D+00 E=-1.186931D+02 12753 MO Center= 1.4D-19, 4.0D-19, -4.1D-19, r^2= 2.8D-03 12754 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12755 ----- ------------ --------------- ----- ------------ --------------- 12756 1 0.996345 1 Ar s 12757 12758 Vector 2 Occ=2.000000D+00 E=-1.238221D+01 12759 MO Center= -7.5D-19, -4.4D-18, 3.1D-17, r^2= 5.6D-02 12760 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12761 ----- ------------ --------------- ----- ------------ --------------- 12762 2 1.052995 1 Ar s 1 -0.313827 1 Ar s 12763 12764 Vector 3 Occ=2.000000D+00 E=-9.638359D+00 12765 MO Center= 3.6D-17, 1.5D-17, -4.1D-17, r^2= 4.9D-02 12766 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12767 ----- ------------ --------------- ----- ------------ --------------- 12768 7 0.886971 1 Ar pz 5 -0.347896 1 Ar px 12769 6 0.297720 1 Ar py 12770 12771 Vector 4 Occ=2.000000D+00 E=-9.638359D+00 12772 MO Center= 3.7D-18, -1.6D-17, -6.3D-18, r^2= 4.9D-02 12773 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12774 ----- ------------ --------------- ----- ------------ --------------- 12775 5 0.912885 1 Ar px 6 0.315287 1 Ar py 12776 7 0.252232 1 Ar pz 12777 12778 Vector 5 Occ=2.000000D+00 E=-9.638359D+00 12779 MO Center= 1.0D-17, 2.3D-17, -8.4D-18, r^2= 4.9D-02 12780 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12781 ----- ------------ --------------- ----- ------------ --------------- 12782 6 0.899079 1 Ar py 7 -0.382163 1 Ar pz 12783 5 -0.204926 1 Ar px 12784 12785 Vector 6 Occ=2.000000D+00 E=-1.332664D+00 12786 MO Center= -6.6D-17, 3.1D-17, 1.3D-16, r^2= 6.5D-01 12787 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12788 ----- ------------ --------------- ----- ------------ --------------- 12789 3 0.633561 1 Ar s 4 0.454032 1 Ar s 12790 2 0.389451 1 Ar s 12791 12792 Vector 7 Occ=2.000000D+00 E=-6.447902D-01 12793 MO Center= 1.4D-16, -5.1D-17, -1.7D-16, r^2= 9.2D-01 12794 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12795 ----- ------------ --------------- ----- ------------ --------------- 12796 9 0.540254 1 Ar py 10 0.523025 1 Ar pz 12797 8 -0.327920 1 Ar px 12 0.215948 1 Ar py 12798 13 0.209061 1 Ar pz 6 -0.207931 1 Ar py 12799 7 -0.201300 1 Ar pz 12800 12801 Vector 8 Occ=2.000000D+00 E=-6.447902D-01 12802 MO Center= 5.6D-17, -1.3D-16, 3.7D-18, r^2= 9.2D-01 12803 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12804 ----- ------------ --------------- ----- ------------ --------------- 12805 8 0.614285 1 Ar px 9 0.521557 1 Ar py 12806 11 0.245540 1 Ar px 5 -0.236424 1 Ar px 12807 12 0.208475 1 Ar py 6 -0.200735 1 Ar py 12808 10 -0.153599 1 Ar pz 12809 12810 Vector 9 Occ=2.000000D+00 E=-6.447902D-01 12811 MO Center= -7.5D-17, 8.5D-17, -1.5D-17, r^2= 9.2D-01 12812 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12813 ----- ------------ --------------- ----- ------------ --------------- 12814 10 0.613036 1 Ar pz 8 0.433685 1 Ar px 12815 9 -0.330250 1 Ar py 13 0.245040 1 Ar pz 12816 7 -0.235943 1 Ar pz 11 0.173351 1 Ar px 12817 5 -0.166915 1 Ar px 12818 12819 Vector 10 Occ=0.000000D+00 E= 5.696250D-01 12820 MO Center= -1.1D-15, -5.9D-17, -1.4D-16, r^2= 2.5D+00 12821 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12822 ----- ------------ --------------- ----- ------------ --------------- 12823 11 1.201398 1 Ar px 8 -1.048717 1 Ar px 12824 5 0.290155 1 Ar px 13 0.167314 1 Ar pz 12825 12826 Vector 11 Occ=0.000000D+00 E= 5.696250D-01 12827 MO Center= -5.9D-17, 3.1D-16, -1.4D-16, r^2= 2.5D+00 12828 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12829 ----- ------------ --------------- ----- ------------ --------------- 12830 12 1.188308 1 Ar py 9 -1.037290 1 Ar py 12831 6 0.286993 1 Ar py 13 -0.243463 1 Ar pz 12832 10 0.212522 1 Ar pz 12833 12834 Vector 12 Occ=0.000000D+00 E= 5.696250D-01 12835 MO Center= -8.2D-17, -7.8D-17, 4.9D-16, r^2= 2.5D+00 12836 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12837 ----- ------------ --------------- ----- ------------ --------------- 12838 13 1.176594 1 Ar pz 10 -1.027065 1 Ar pz 12839 7 0.284164 1 Ar pz 12 0.243465 1 Ar py 12840 9 -0.212524 1 Ar py 11 -0.167311 1 Ar px 12841 12842 Vector 13 Occ=0.000000D+00 E= 6.873076D-01 12843 MO Center= 1.2D-15, -3.9D-16, -3.9D-16, r^2= 1.7D+00 12844 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12845 ----- ------------ --------------- ----- ------------ --------------- 12846 4 1.968763 1 Ar s 3 -1.279843 1 Ar s 12847 14 -0.284432 1 Ar dxx 17 -0.284432 1 Ar dyy 12848 19 -0.284432 1 Ar dzz 12849 12850 Vector 14 Occ=0.000000D+00 E= 1.159221D+00 12851 MO Center= 1.1D-19, -6.3D-17, -1.9D-17, r^2= 5.8D-01 12852 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12853 ----- ------------ --------------- ----- ------------ --------------- 12854 19 -0.874716 1 Ar dzz 17 0.853502 1 Ar dyy 12855 12856 Vector 15 Occ=0.000000D+00 E= 1.159221D+00 12857 MO Center= 2.3D-16, -8.3D-17, 8.6D-17, r^2= 5.8D-01 12858 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12859 ----- ------------ --------------- ----- ------------ --------------- 12860 14 0.999573 1 Ar dxx 17 -0.518416 1 Ar dyy 12861 19 -0.481156 1 Ar dzz 12862 12863 Vector 16 Occ=0.000000D+00 E= 1.159221D+00 12864 MO Center= 1.6D-16, 8.3D-17, 3.2D-17, r^2= 5.8D-01 12865 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12866 ----- ------------ --------------- ----- ------------ --------------- 12867 15 1.221529 1 Ar dxy 16 0.984379 1 Ar dxz 12868 18 0.732950 1 Ar dyz 12869 12870 Vector 17 Occ=0.000000D+00 E= 1.159221D+00 12871 MO Center= 1.1D-17, 1.8D-16, 1.9D-17, r^2= 5.8D-01 12872 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12873 ----- ------------ --------------- ----- ------------ --------------- 12874 18 -1.208506 1 Ar dyz 15 1.131197 1 Ar dxy 12875 16 -0.499754 1 Ar dxz 12876 12877 Vector 18 Occ=0.000000D+00 E= 1.159221D+00 12878 MO Center= 1.2D-17, -2.0D-17, 1.3D-16, r^2= 5.8D-01 12879 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12880 ----- ------------ --------------- ----- ------------ --------------- 12881 16 1.332968 1 Ar dxz 18 -0.997741 1 Ar dyz 12882 15 -0.475838 1 Ar dxy 12883 12884 Vector 19 Occ=0.000000D+00 E= 4.630432D+00 12885 MO Center= 1.9D-18, 5.8D-18, -5.0D-19, r^2= 6.3D-01 12886 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12887 ----- ------------ --------------- ----- ------------ --------------- 12888 3 3.847165 1 Ar s 14 -2.021063 1 Ar dxx 12889 17 -2.021063 1 Ar dyy 19 -2.021063 1 Ar dzz 12890 4 0.889427 1 Ar s 2 0.673452 1 Ar s 12891 1 -0.196217 1 Ar s 12892 12893 ----------------------- 12894 Performance information 12895 ----------------------- 12896 12897 Timer overhead = 3.00D-07 seconds/call 12898 12899 Nr. of calls CPU time (s) Wall time (s) GFlops 12900 --------------- ------------------- ------------------------------ ------------------- 12901Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 12902dft: 1-e 4 4 4 0.0 0.0 0.0 1.82E-4 1.84E-4 1.86E-4 4.65E-5 0.0 0.0 0.0 12903dft: gues 1 1 1 3.20E-2 3.25E-2 3.30E-2 3.31E-2 3.31E-2 3.31E-2 3.31E-2 0.0 0.0 0.0 12904dft: xc 4 4 4 7.20E-2 7.35E-2 7.40E-2 7.51E-2 7.51E-2 7.51E-2 1.88E-2 0.0 0.0 0.0 12905dft:xcrho 28 38 44 4.00E-3 5.25E-3 6.00E-3 4.79E-3 4.97E-3 5.19E-3 1.18E-4 0.0 0.0 0.0 12906dft:tabcd 28 38 44 1.00E-3 3.50E-3 5.00E-3 3.40E-3 3.53E-3 3.69E-3 8.38E-5 0.0 0.0 0.0 12907dft:ebf 28 38 44 1.00E-3 2.00E-3 3.00E-3 4.46E-3 4.62E-3 4.83E-3 1.10E-4 0.0 0.0 0.0 12908dft:excf 28 38 44 6.00E-3 8.00E-3 1.20E-2 6.23E-3 6.49E-3 6.80E-3 1.55E-4 0.0 0.0 0.0 12909dft:diag 5 5 5 0.0 0.0 0.0 3.30E-4 3.31E-4 3.33E-4 6.66E-5 0.0 0.0 0.0 12910dft:vcoul 4 4 4 0.0 0.0 0.0 3.00E-5 3.11E-5 3.22E-5 8.05E-6 0.0 0.0 0.0 12911dft:bld12 4 4 4 0.0 0.0 0.0 3.89E-4 3.90E-4 3.90E-4 9.75E-5 0.0 0.0 0.0 12912dft:diis 4 4 4 1.00E-3 1.75E-3 2.00E-3 1.40E-3 1.41E-3 1.41E-3 3.53E-4 0.0 0.0 0.0 12913dft:fockb 4 4 4 7.20E-2 7.35E-2 7.40E-2 7.54E-2 7.54E-2 7.54E-2 1.89E-2 0.0 0.0 0.0 12914dft:dgemm 33 33 33 0.0 0.0 0.0 8.73E-4 9.05E-4 9.17E-4 2.78E-5 0.0 0.0 0.0 12915dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 3.65E-3 3.65E-3 3.65E-3 3.65E-3 0.0 0.0 0.0 12916dft:scf 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 12917dft:total 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 12918 12919 The average no. of pstat calls per process was 2.18D+02 12920 with a timing overhead of 6.54D-05s 12921 12922 12923 Task times cpu: 0.1s wall: 0.1s 12924 12925 12926 NWChem Input Module 12927 ------------------- 12928 12929 12930 12931 NWChem DFT Module 12932 ----------------- 12933 12934 12935 12936 12937 Summary of "ao basis" -> "ao basis" (cartesian) 12938 ------------------------------------------------------------------------------ 12939 Tag Description Shells Functions and Types 12940 ---------------- ------------------------------ ------ --------------------- 12941 Ar user specified 8 19 4s3p1d 12942 12943 12944 Caching 1-el integrals 12945 12946 General Information 12947 ------------------- 12948 SCF calculation type: DFT 12949 Wavefunction type: closed shell. 12950 No. of atoms : 1 12951 No. of electrons : 18 12952 Alpha electrons : 9 12953 Beta electrons : 9 12954 Charge : 0 12955 Spin multiplicity: 1 12956 Use of symmetry is: off; symmetry adaption is: off 12957 Maximum number of iterations: 30 12958 AO basis - number of functions: 19 12959 number of shells: 8 12960 Convergence on energy requested: 1.00D-06 12961 Convergence on density requested: 1.00D-05 12962 Convergence on gradient requested: 5.00D-04 12963 12964 XC Information 12965 -------------- 12966 Slater Exchange Functional 1.000 local 12967 VWN V Correlation Functional 1.000 local 12968 12969 Grid Information 12970 ---------------- 12971 Grid used for XC integration: medium 12972 Radial quadrature: Mura-Knowles 12973 Angular quadrature: Lebedev. 12974 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 12975 --- ---------- --------- --------- --------- 12976 Ar 1.00 88 4.0 590 12977 Grid pruning is: on 12978 Number of quadrature shells: 88 12979 Spatial weights used: Erf1 12980 12981 Convergence Information 12982 ----------------------- 12983 Convergence aids based upon iterative change in 12984 total energy or number of iterations. 12985 Levelshifting, if invoked, occurs when the 12986 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 12987 DIIS, if invoked, will attempt to extrapolate 12988 using up to (NFOCK): 10 stored Fock matrices. 12989 12990 Damping( 0%) Levelshifting(0.5) DIIS 12991 --------------- ------------------- --------------- 12992 dE on: start ASAP start 12993 dE off: 2 iters 30 iters 30 iters 12994 12995 12996 Screening Tolerance Information 12997 ------------------------------- 12998 Density screening/tol_rho: 1.00D-10 12999 AO Gaussian exp screening on grid/accAOfunc: 14 13000 CD Gaussian exp screening on grid/accCDfunc: 20 13001 XC Gaussian exp screening on grid/accXCfunc: 20 13002 Schwarz screening/accCoul: 1.00D-08 13003 13004 ================================== 13005 === Current Density Functional === 13006 ================================== 13007 13008 1.00000000 Hartree-Fock Exchange 13009 1.00000000 VWN3 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 13010 13011 Superposition of Atomic Density Guess 13012 ------------------------------------- 13013 13014 Sum of atomic energies: -526.71772032 13015 13016 Non-variational initial energy 13017 ------------------------------ 13018 13019 Total energy = -526.717720 13020 1-e energy = -727.986939 13021 2-e energy = 201.269218 13022 HOMO = -0.592639 13023 LUMO = 0.610043 13024 13025 Time after variat. SCF: 6.8 13026 Time prior to 1st pass: 6.8 13027 13028 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 13029 Record size in doubles = 12289 No. of grid_pts per rec = 3070 13030 Max. records in memory = 6 Max. recs in file = 253312716 13031 13032 13033 Memory utilization after 1st SCF pass: 13034 Heap Space remaining (MW): 13.03 13031073 13035 Stack Space remaining (MW): 13.11 13107002 13036 13037 convergence iter energy DeltaE RMS-Dens Diis-err time 13038 ---------------- ----- ----------------- --------- --------- --------- ------ 13039 d= 0,ls=0.0,diis 1 -528.1524558877 -5.28D+02 4.67D-03 6.72D-03 6.8 13040 d= 0,ls=0.0,diis 2 -528.1531324842 -6.77D-04 9.62D-04 4.02D-04 6.8 13041 d= 0,ls=0.0,diis 3 -528.1531688251 -3.63D-05 4.36D-05 7.52D-07 6.9 13042 d= 0,ls=0.0,diis 4 -528.1531688836 -5.85D-08 4.72D-06 5.84D-09 6.9 13043 13044 13045 Total DFT energy = -528.153168883623 13046 One electron energy = -728.511635066989 13047 Coulomb energy = 231.936496709061 13048 Exchange-Corr. energy = -31.578030525696 13049 Nuclear repulsion energy = 0.000000000000 13050 13051 Numeric. integr. density = 18.000000110363 13052 13053 Total iterative time = 0.1s 13054 13055 13056 13057 DFT Final Molecular Orbital Analysis 13058 ------------------------------------ 13059 13060 Vector 1 Occ=2.000000D+00 E=-1.186931D+02 13061 MO Center= -1.6D-18, 4.0D-18, 3.4D-19, r^2= 2.8D-03 13062 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13063 ----- ------------ --------------- ----- ------------ --------------- 13064 1 0.996345 1 Ar s 13065 13066 Vector 2 Occ=2.000000D+00 E=-1.238221D+01 13067 MO Center= 3.7D-18, 7.5D-17, -3.3D-17, r^2= 5.6D-02 13068 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13069 ----- ------------ --------------- ----- ------------ --------------- 13070 2 1.052995 1 Ar s 1 -0.313827 1 Ar s 13071 13072 Vector 3 Occ=2.000000D+00 E=-9.638359D+00 13073 MO Center= -4.5D-17, 3.5D-17, 1.1D-17, r^2= 4.9D-02 13074 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13075 ----- ------------ --------------- ----- ------------ --------------- 13076 7 0.884619 1 Ar pz 5 -0.451856 1 Ar px 13077 13078 Vector 4 Occ=2.000000D+00 E=-9.638359D+00 13079 MO Center= 2.3D-17, 1.5D-17, 3.0D-17, r^2= 4.9D-02 13080 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13081 ----- ------------ --------------- ----- ------------ --------------- 13082 5 0.854882 1 Ar px 7 0.462028 1 Ar pz 13083 6 -0.228239 1 Ar py 13084 13085 Vector 5 Occ=2.000000D+00 E=-9.638359D+00 13086 MO Center= -1.9D-17, -7.9D-17, -2.2D-17, r^2= 4.9D-02 13087 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13088 ----- ------------ --------------- ----- ------------ --------------- 13089 6 0.966763 1 Ar py 5 0.247769 1 Ar px 13090 13091 Vector 6 Occ=2.000000D+00 E=-1.332664D+00 13092 MO Center= 3.1D-16, -1.5D-16, 4.0D-17, r^2= 6.5D-01 13093 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13094 ----- ------------ --------------- ----- ------------ --------------- 13095 3 0.633561 1 Ar s 4 0.454032 1 Ar s 13096 2 0.389451 1 Ar s 13097 13098 Vector 7 Occ=2.000000D+00 E=-6.447902D-01 13099 MO Center= -1.7D-16, -2.6D-16, 5.2D-17, r^2= 9.2D-01 13100 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13101 ----- ------------ --------------- ----- ------------ --------------- 13102 8 0.614855 1 Ar px 9 0.478308 1 Ar py 13103 10 -0.257168 1 Ar pz 11 0.245767 1 Ar px 13104 5 -0.236643 1 Ar px 12 0.191187 1 Ar py 13105 6 -0.184090 1 Ar py 13106 13107 Vector 8 Occ=2.000000D+00 E=-6.447902D-01 13108 MO Center= -8.4D-17, 4.6D-17, -2.5D-16, r^2= 9.2D-01 13109 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13110 ----- ------------ --------------- ----- ------------ --------------- 13111 10 0.663441 1 Ar pz 8 0.436852 1 Ar px 13112 13 0.265188 1 Ar pz 7 -0.255343 1 Ar pz 13113 9 -0.204857 1 Ar py 11 0.174617 1 Ar px 13114 5 -0.168134 1 Ar px 13115 13116 Vector 9 Occ=2.000000D+00 E=-6.447902D-01 13117 MO Center= 4.5D-17, 4.0D-17, 5.3D-18, r^2= 9.2D-01 13118 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13119 ----- ------------ --------------- ----- ------------ --------------- 13120 9 0.634205 1 Ar py 10 0.408254 1 Ar pz 13121 8 -0.322605 1 Ar px 12 0.253502 1 Ar py 13122 6 -0.244091 1 Ar py 13 0.163186 1 Ar pz 13123 7 -0.157127 1 Ar pz 13124 13125 Vector 10 Occ=0.000000D+00 E= 5.696250D-01 13126 MO Center= 7.0D-16, -3.5D-16, -1.2D-16, r^2= 2.5D+00 13127 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13128 ----- ------------ --------------- ----- ------------ --------------- 13129 11 1.051893 1 Ar px 8 -0.918212 1 Ar px 13130 12 -0.587737 1 Ar py 9 0.513044 1 Ar py 13131 5 0.254047 1 Ar px 13132 13133 Vector 11 Occ=0.000000D+00 E= 5.696250D-01 13134 MO Center= 1.9D-16, 6.9D-16, -6.2D-17, r^2= 2.5D+00 13135 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13136 ----- ------------ --------------- ----- ------------ --------------- 13137 12 1.056427 1 Ar py 9 -0.922170 1 Ar py 13138 11 0.595187 1 Ar px 8 -0.519547 1 Ar px 13139 6 0.255142 1 Ar py 13140 13141 Vector 12 Occ=0.000000D+00 E= 5.696250D-01 13142 MO Center= 8.6D-18, -2.9D-17, 5.5D-16, r^2= 2.5D+00 13143 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13144 ----- ------------ --------------- ----- ------------ --------------- 13145 13 1.204391 1 Ar pz 10 -1.051330 1 Ar pz 13146 7 0.290878 1 Ar pz 13147 13148 Vector 13 Occ=0.000000D+00 E= 6.873076D-01 13149 MO Center= -1.0D-15, -2.3D-16, -5.2D-16, r^2= 1.7D+00 13150 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13151 ----- ------------ --------------- ----- ------------ --------------- 13152 4 1.968763 1 Ar s 3 -1.279843 1 Ar s 13153 14 -0.284432 1 Ar dxx 17 -0.284432 1 Ar dyy 13154 19 -0.284432 1 Ar dzz 13155 13156 Vector 14 Occ=0.000000D+00 E= 1.159221D+00 13157 MO Center= -1.9D-17, 8.8D-18, -6.4D-17, r^2= 5.8D-01 13158 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13159 ----- ------------ --------------- ----- ------------ --------------- 13160 19 0.933530 1 Ar dzz 14 -0.773590 1 Ar dxx 13161 17 -0.159940 1 Ar dyy 13162 13163 Vector 15 Occ=0.000000D+00 E= 1.159221D+00 13164 MO Center= 2.8D-18, -3.2D-16, -4.5D-17, r^2= 5.8D-01 13165 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13166 ----- ------------ --------------- ----- ------------ --------------- 13167 17 0.984257 1 Ar dyy 14 -0.630616 1 Ar dxx 13168 19 -0.353641 1 Ar dzz 13169 13170 Vector 16 Occ=0.000000D+00 E= 1.159221D+00 13171 MO Center= -1.7D-17, -7.5D-17, -4.7D-17, r^2= 5.8D-01 13172 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13173 ----- ------------ --------------- ----- ------------ --------------- 13174 15 1.201861 1 Ar dxy 18 1.198675 1 Ar dyz 13175 16 0.331364 1 Ar dxz 13176 13177 Vector 17 Occ=0.000000D+00 E= 1.159221D+00 13178 MO Center= -1.1D-16, 3.8D-17, 6.1D-17, r^2= 5.8D-01 13179 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13180 ----- ------------ --------------- ----- ------------ --------------- 13181 15 1.160667 1 Ar dxy 18 -0.908932 1 Ar dyz 13182 16 -0.904242 1 Ar dxz 13183 13184 Vector 18 Occ=0.000000D+00 E= 1.159221D+00 13185 MO Center= 1.5D-16, -9.3D-17, 1.5D-16, r^2= 5.8D-01 13186 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13187 ----- ------------ --------------- ----- ------------ --------------- 13188 16 1.438142 1 Ar dxz 18 -0.849198 1 Ar dyz 13189 15 0.450060 1 Ar dxy 13190 13191 Vector 19 Occ=0.000000D+00 E= 4.630432D+00 13192 MO Center= -3.3D-18, -1.0D-17, -4.4D-18, r^2= 6.3D-01 13193 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13194 ----- ------------ --------------- ----- ------------ --------------- 13195 3 3.847165 1 Ar s 14 -2.021063 1 Ar dxx 13196 17 -2.021063 1 Ar dyy 19 -2.021063 1 Ar dzz 13197 4 0.889427 1 Ar s 2 0.673452 1 Ar s 13198 1 -0.196217 1 Ar s 13199 13200 ----------------------- 13201 Performance information 13202 ----------------------- 13203 13204 Timer overhead = 6.00D-07 seconds/call 13205 13206 Nr. of calls CPU time (s) Wall time (s) GFlops 13207 --------------- ------------------- ------------------------------ ------------------- 13208Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 13209dft: 1-e 4 4 4 0.0 0.0 0.0 1.80E-4 1.82E-4 1.84E-4 4.60E-5 0.0 0.0 0.0 13210dft: gues 1 1 1 3.30E-2 3.35E-2 3.40E-2 3.34E-2 3.34E-2 3.35E-2 3.35E-2 0.0 0.0 0.0 13211dft: xc 4 4 4 7.30E-2 7.37E-2 7.50E-2 7.50E-2 7.50E-2 7.50E-2 1.88E-2 0.0 0.0 0.0 13212dft:xcrho 32 38 44 0.0 3.00E-3 5.00E-3 4.77E-3 4.96E-3 5.19E-3 1.18E-4 0.0 0.0 0.0 13213dft:tabcd 32 38 44 3.00E-3 6.25E-3 9.00E-3 3.43E-3 3.54E-3 3.66E-3 8.31E-5 0.0 0.0 0.0 13214dft:ebf 32 38 44 5.00E-3 6.25E-3 1.00E-2 4.46E-3 4.61E-3 4.83E-3 1.10E-4 0.0 0.0 0.0 13215dft:excf 32 38 44 4.00E-3 5.25E-3 7.00E-3 6.19E-3 6.45E-3 6.77E-3 1.54E-4 0.0 0.0 0.0 13216dft:diag 5 5 5 1.00E-3 1.00E-3 1.00E-3 3.36E-4 3.37E-4 3.37E-4 6.74E-5 0.0 0.0 0.0 13217dft:vcoul 4 4 4 0.0 0.0 0.0 2.88E-5 3.03E-5 3.22E-5 8.05E-6 0.0 0.0 0.0 13218dft:bld12 4 4 4 0.0 0.0 0.0 3.90E-4 3.90E-4 3.91E-4 9.78E-5 0.0 0.0 0.0 13219dft:diis 4 4 4 0.0 0.0 0.0 1.39E-3 1.39E-3 1.39E-3 3.49E-4 0.0 0.0 0.0 13220dft:fockb 4 4 4 7.30E-2 7.37E-2 7.50E-2 7.54E-2 7.54E-2 7.54E-2 1.88E-2 0.0 0.0 0.0 13221dft:dgemm 33 33 33 0.0 0.0 0.0 8.75E-4 9.06E-4 9.18E-4 2.78E-5 0.0 0.0 0.0 13222dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 3.62E-3 3.62E-3 3.62E-3 3.62E-3 0.0 0.0 0.0 13223dft:scf 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 13224dft:total 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 13225 13226 The average no. of pstat calls per process was 2.18D+02 13227 with a timing overhead of 1.31D-04s 13228 13229 13230 Task times cpu: 0.1s wall: 0.1s 13231 13232 13233 NWChem Input Module 13234 ------------------- 13235 13236 13237 13238 NWChem DFT Module 13239 ----------------- 13240 13241 13242 13243 13244 Summary of "ao basis" -> "ao basis" (cartesian) 13245 ------------------------------------------------------------------------------ 13246 Tag Description Shells Functions and Types 13247 ---------------- ------------------------------ ------ --------------------- 13248 Ar user specified 8 19 4s3p1d 13249 13250 13251 Caching 1-el integrals 13252 13253 General Information 13254 ------------------- 13255 SCF calculation type: DFT 13256 Wavefunction type: closed shell. 13257 No. of atoms : 1 13258 No. of electrons : 18 13259 Alpha electrons : 9 13260 Beta electrons : 9 13261 Charge : 0 13262 Spin multiplicity: 1 13263 Use of symmetry is: off; symmetry adaption is: off 13264 Maximum number of iterations: 30 13265 AO basis - number of functions: 19 13266 number of shells: 8 13267 Convergence on energy requested: 1.00D-06 13268 Convergence on density requested: 1.00D-05 13269 Convergence on gradient requested: 5.00D-04 13270 13271 XC Information 13272 -------------- 13273 Slater Exchange Functional 1.000 local 13274 VWN V Correlation Functional 1.000 local 13275 13276 Grid Information 13277 ---------------- 13278 Grid used for XC integration: medium 13279 Radial quadrature: Mura-Knowles 13280 Angular quadrature: Lebedev. 13281 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 13282 --- ---------- --------- --------- --------- 13283 Ar 1.00 88 4.0 590 13284 Grid pruning is: on 13285 Number of quadrature shells: 88 13286 Spatial weights used: Erf1 13287 13288 Convergence Information 13289 ----------------------- 13290 Convergence aids based upon iterative change in 13291 total energy or number of iterations. 13292 Levelshifting, if invoked, occurs when the 13293 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 13294 DIIS, if invoked, will attempt to extrapolate 13295 using up to (NFOCK): 10 stored Fock matrices. 13296 13297 Damping( 0%) Levelshifting(0.5) DIIS 13298 --------------- ------------------- --------------- 13299 dE on: start ASAP start 13300 dE off: 2 iters 30 iters 30 iters 13301 13302 13303 Screening Tolerance Information 13304 ------------------------------- 13305 Density screening/tol_rho: 1.00D-10 13306 AO Gaussian exp screening on grid/accAOfunc: 14 13307 CD Gaussian exp screening on grid/accCDfunc: 20 13308 XC Gaussian exp screening on grid/accXCfunc: 20 13309 Schwarz screening/accCoul: 1.00D-08 13310 13311 ================================== 13312 === Current Density Functional === 13313 ================================== 13314 13315 1.00000000 Hartree-Fock Exchange 13316 1.00000000 VWN4 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 13317 13318 Superposition of Atomic Density Guess 13319 ------------------------------------- 13320 13321 Sum of atomic energies: -526.71772032 13322 13323 Non-variational initial energy 13324 ------------------------------ 13325 13326 Total energy = -526.717720 13327 1-e energy = -727.986939 13328 2-e energy = 201.269218 13329 HOMO = -0.592639 13330 LUMO = 0.610043 13331 13332 Time after variat. SCF: 6.9 13333 Time prior to 1st pass: 6.9 13334 13335 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 13336 Record size in doubles = 12289 No. of grid_pts per rec = 3070 13337 Max. records in memory = 6 Max. recs in file = 253312716 13338 13339 13340 Memory utilization after 1st SCF pass: 13341 Heap Space remaining (MW): 13.03 13031073 13342 Stack Space remaining (MW): 13.11 13107002 13343 13344 convergence iter energy DeltaE RMS-Dens Diis-err time 13345 ---------------- ----- ----------------- --------- --------- --------- ------ 13346 d= 0,ls=0.0,diis 1 -528.1524558877 -5.28D+02 4.67D-03 6.72D-03 7.0 13347 d= 0,ls=0.0,diis 2 -528.1531324842 -6.77D-04 9.62D-04 4.02D-04 7.0 13348 d= 0,ls=0.0,diis 3 -528.1531688251 -3.63D-05 4.36D-05 7.52D-07 7.0 13349 d= 0,ls=0.0,diis 4 -528.1531688836 -5.85D-08 4.72D-06 5.84D-09 7.0 13350 13351 13352 Total DFT energy = -528.153168883624 13353 One electron energy = -728.511635066989 13354 Coulomb energy = 231.936496709061 13355 Exchange-Corr. energy = -31.578030525696 13356 Nuclear repulsion energy = 0.000000000000 13357 13358 Numeric. integr. density = 18.000000110362 13359 13360 Total iterative time = 0.1s 13361 13362 13363 13364 DFT Final Molecular Orbital Analysis 13365 ------------------------------------ 13366 13367 Vector 1 Occ=2.000000D+00 E=-1.186931D+02 13368 MO Center= -2.7D-18, -2.2D-19, -5.5D-18, r^2= 2.8D-03 13369 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13370 ----- ------------ --------------- ----- ------------ --------------- 13371 1 0.996345 1 Ar s 13372 13373 Vector 2 Occ=2.000000D+00 E=-1.238221D+01 13374 MO Center= -2.5D-18, 3.2D-17, 2.4D-16, r^2= 5.6D-02 13375 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13376 ----- ------------ --------------- ----- ------------ --------------- 13377 2 1.052995 1 Ar s 1 -0.313827 1 Ar s 13378 13379 Vector 3 Occ=2.000000D+00 E=-9.638359D+00 13380 MO Center= -2.1D-17, 4.0D-17, -1.8D-17, r^2= 4.9D-02 13381 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13382 ----- ------------ --------------- ----- ------------ --------------- 13383 6 0.974338 1 Ar py 7 -0.210424 1 Ar pz 13384 13385 Vector 4 Occ=2.000000D+00 E=-9.638359D+00 13386 MO Center= -3.4D-17, -3.7D-17, -1.9D-16, r^2= 4.9D-02 13387 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13388 ----- ------------ --------------- ----- ------------ --------------- 13389 7 0.936711 1 Ar pz 5 0.268249 1 Ar px 13390 6 0.216797 1 Ar py 13391 13392 Vector 5 Occ=2.000000D+00 E=-9.638359D+00 13393 MO Center= 4.6D-17, -3.8D-18, -2.0D-17, r^2= 4.9D-02 13394 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13395 ----- ------------ --------------- ----- ------------ --------------- 13396 5 0.960029 1 Ar px 7 -0.273277 1 Ar pz 13397 13398 Vector 6 Occ=2.000000D+00 E=-1.332664D+00 13399 MO Center= -4.9D-17, -6.1D-17, -1.3D-16, r^2= 6.5D-01 13400 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13401 ----- ------------ --------------- ----- ------------ --------------- 13402 3 0.633561 1 Ar s 4 0.454032 1 Ar s 13403 2 0.389451 1 Ar s 13404 13405 Vector 7 Occ=2.000000D+00 E=-6.447902D-01 13406 MO Center= -4.0D-17, 3.3D-17, 8.6D-17, r^2= 9.2D-01 13407 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13408 ----- ------------ --------------- ----- ------------ --------------- 13409 8 0.592314 1 Ar px 9 0.468261 1 Ar py 13410 10 0.320712 1 Ar pz 11 0.236757 1 Ar px 13411 5 -0.227968 1 Ar px 12 0.187172 1 Ar py 13412 6 -0.180223 1 Ar py 13413 13414 Vector 8 Occ=2.000000D+00 E=-6.447902D-01 13415 MO Center= 3.3D-17, -1.1D-16, -2.9D-17, r^2= 9.2D-01 13416 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13417 ----- ------------ --------------- ----- ------------ --------------- 13418 10 0.636687 1 Ar pz 8 -0.485625 1 Ar px 13419 13 0.254494 1 Ar pz 7 -0.245046 1 Ar pz 13420 11 -0.194112 1 Ar px 5 0.186906 1 Ar px 13421 9 0.178210 1 Ar py 13422 13423 Vector 9 Occ=2.000000D+00 E=-6.447902D-01 13424 MO Center= -6.3D-17, 1.1D-16, 6.1D-17, r^2= 9.2D-01 13425 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13426 ----- ------------ --------------- ----- ------------ --------------- 13427 9 0.649564 1 Ar py 10 -0.405874 1 Ar pz 13428 8 -0.293758 1 Ar px 12 0.259641 1 Ar py 13429 6 -0.250002 1 Ar py 13 -0.162234 1 Ar pz 13430 7 0.156211 1 Ar pz 13431 13432 Vector 10 Occ=0.000000D+00 E= 5.696250D-01 13433 MO Center= -7.6D-18, -2.1D-16, -5.9D-17, r^2= 2.5D+00 13434 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13435 ----- ------------ --------------- ----- ------------ --------------- 13436 12 1.193379 1 Ar py 9 -1.041717 1 Ar py 13437 6 0.288218 1 Ar py 13 0.216987 1 Ar pz 13438 10 -0.189411 1 Ar pz 13439 13440 Vector 11 Occ=0.000000D+00 E= 5.696250D-01 13441 MO Center= 2.1D-16, -1.0D-16, 5.0D-17, r^2= 2.5D+00 13442 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13443 ----- ------------ --------------- ----- ------------ --------------- 13444 11 1.208484 1 Ar px 8 -1.054903 1 Ar px 13445 5 0.291866 1 Ar px 13446 13447 Vector 12 Occ=0.000000D+00 E= 5.696250D-01 13448 MO Center= -3.3D-17, -1.3D-17, -8.1D-17, r^2= 2.5D+00 13449 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13450 ----- ------------ --------------- ----- ------------ --------------- 13451 13 1.189461 1 Ar pz 10 -1.038297 1 Ar pz 13452 7 0.287272 1 Ar pz 12 -0.214525 1 Ar py 13453 9 0.187262 1 Ar py 13454 13455 Vector 13 Occ=0.000000D+00 E= 6.873076D-01 13456 MO Center= -2.7D-16, 3.0D-16, 1.3D-17, r^2= 1.7D+00 13457 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13458 ----- ------------ --------------- ----- ------------ --------------- 13459 4 1.968763 1 Ar s 3 -1.279843 1 Ar s 13460 14 -0.284432 1 Ar dxx 17 -0.284432 1 Ar dyy 13461 19 -0.284432 1 Ar dzz 13462 13463 Vector 14 Occ=0.000000D+00 E= 1.159221D+00 13464 MO Center= -2.1D-17, 1.1D-16, 4.2D-17, r^2= 5.8D-01 13465 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13466 ----- ------------ --------------- ----- ------------ --------------- 13467 17 0.918199 1 Ar dyy 19 -0.799048 1 Ar dzz 13468 13469 Vector 15 Occ=0.000000D+00 E= 1.159221D+00 13470 MO Center= 2.2D-17, -3.2D-17, -1.1D-17, r^2= 5.8D-01 13471 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13472 ----- ------------ --------------- ----- ------------ --------------- 13473 14 0.991612 1 Ar dxx 19 -0.598557 1 Ar dzz 13474 17 -0.393055 1 Ar dyy 13475 13476 Vector 16 Occ=0.000000D+00 E= 1.159221D+00 13477 MO Center= 5.9D-18, 8.3D-17, 5.2D-17, r^2= 5.8D-01 13478 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13479 ----- ------------ --------------- ----- ------------ --------------- 13480 15 1.532617 1 Ar dxy 16 0.797675 1 Ar dxz 13481 13482 Vector 17 Occ=0.000000D+00 E= 1.159221D+00 13483 MO Center= -2.1D-17, -4.4D-17, 1.2D-16, r^2= 5.8D-01 13484 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13485 ----- ------------ --------------- ----- ------------ --------------- 13486 18 1.642572 1 Ar dyz 16 0.513431 1 Ar dxz 13487 15 -0.176309 1 Ar dxy 13488 13489 Vector 18 Occ=0.000000D+00 E= 1.159221D+00 13490 MO Center= 6.7D-17, 4.3D-17, -1.7D-16, r^2= 5.8D-01 13491 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13492 ----- ------------ --------------- ----- ------------ --------------- 13493 16 1.449103 1 Ar dxz 15 -0.782077 1 Ar dxy 13494 18 -0.535898 1 Ar dyz 13495 13496 Vector 19 Occ=0.000000D+00 E= 4.630432D+00 13497 MO Center= 7.4D-18, 5.0D-18, -1.3D-17, r^2= 6.3D-01 13498 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13499 ----- ------------ --------------- ----- ------------ --------------- 13500 3 3.847165 1 Ar s 14 -2.021063 1 Ar dxx 13501 17 -2.021063 1 Ar dyy 19 -2.021063 1 Ar dzz 13502 4 0.889427 1 Ar s 2 0.673452 1 Ar s 13503 1 -0.196217 1 Ar s 13504 13505 ----------------------- 13506 Performance information 13507 ----------------------- 13508 13509 Timer overhead = 5.00D-07 seconds/call 13510 13511 Nr. of calls CPU time (s) Wall time (s) GFlops 13512 --------------- ------------------- ------------------------------ ------------------- 13513Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 13514dft: 1-e 4 4 4 0.0 0.0 0.0 1.82E-4 1.84E-4 1.85E-4 4.63E-5 0.0 0.0 0.0 13515dft: gues 1 1 1 3.10E-2 3.25E-2 3.30E-2 3.34E-2 3.34E-2 3.34E-2 3.34E-2 0.0 0.0 0.0 13516dft: xc 4 4 4 7.10E-2 7.27E-2 7.40E-2 7.55E-2 7.55E-2 7.55E-2 1.89E-2 0.0 0.0 0.0 13517dft:xcrho 28 38 44 4.00E-3 4.50E-3 5.00E-3 4.81E-3 4.97E-3 5.18E-3 1.18E-4 0.0 0.0 0.0 13518dft:tabcd 28 38 44 2.00E-3 2.50E-3 3.00E-3 3.40E-3 3.67E-3 4.15E-3 9.43E-5 0.0 0.0 0.0 13519dft:ebf 28 38 44 4.00E-3 6.25E-3 7.00E-3 4.49E-3 4.66E-3 4.86E-3 1.10E-4 0.0 0.0 0.0 13520dft:excf 28 38 44 4.00E-3 4.75E-3 6.00E-3 6.24E-3 6.47E-3 6.74E-3 1.53E-4 0.0 0.0 0.0 13521dft:diag 5 5 5 1.00E-3 1.00E-3 1.00E-3 3.34E-4 3.36E-4 3.37E-4 6.75E-5 0.0 0.0 0.0 13522dft:vcoul 4 4 4 9.99E-4 1.00E-3 1.00E-3 3.70E-5 3.86E-5 3.98E-5 9.95E-6 0.0 0.0 0.0 13523dft:bld12 4 4 4 0.0 0.0 0.0 3.92E-4 3.92E-4 3.93E-4 9.82E-5 0.0 0.0 0.0 13524dft:diis 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.40E-3 1.40E-3 1.40E-3 3.51E-4 0.0 0.0 0.0 13525dft:fockb 4 4 4 7.20E-2 7.37E-2 7.50E-2 7.59E-2 7.59E-2 7.59E-2 1.90E-2 0.0 0.0 0.0 13526dft:dgemm 33 33 33 0.0 0.0 0.0 8.67E-4 9.02E-4 9.15E-4 2.77E-5 0.0 0.0 0.0 13527dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.61E-3 3.61E-3 3.61E-3 3.61E-3 0.0 0.0 0.0 13528dft:scf 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 13529dft:total 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 13530 13531 The average no. of pstat calls per process was 2.18D+02 13532 with a timing overhead of 1.09D-04s 13533 13534 13535 Task times cpu: 0.1s wall: 0.1s 13536 13537 13538 NWChem Input Module 13539 ------------------- 13540 13541 13542 13543 NWChem DFT Module 13544 ----------------- 13545 13546 13547 13548 13549 Summary of "ao basis" -> "ao basis" (cartesian) 13550 ------------------------------------------------------------------------------ 13551 Tag Description Shells Functions and Types 13552 ---------------- ------------------------------ ------ --------------------- 13553 Ar user specified 8 19 4s3p1d 13554 13555 13556 Caching 1-el integrals 13557 13558 General Information 13559 ------------------- 13560 SCF calculation type: DFT 13561 Wavefunction type: closed shell. 13562 No. of atoms : 1 13563 No. of electrons : 18 13564 Alpha electrons : 9 13565 Beta electrons : 9 13566 Charge : 0 13567 Spin multiplicity: 1 13568 Use of symmetry is: off; symmetry adaption is: off 13569 Maximum number of iterations: 30 13570 AO basis - number of functions: 19 13571 number of shells: 8 13572 Convergence on energy requested: 1.00D-06 13573 Convergence on density requested: 1.00D-05 13574 Convergence on gradient requested: 5.00D-04 13575 13576 XC Information 13577 -------------- 13578 Slater Exchange Functional 1.000 local 13579 VWN V Correlation Functional 1.000 local 13580 13581 Grid Information 13582 ---------------- 13583 Grid used for XC integration: medium 13584 Radial quadrature: Mura-Knowles 13585 Angular quadrature: Lebedev. 13586 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 13587 --- ---------- --------- --------- --------- 13588 Ar 1.00 88 4.0 590 13589 Grid pruning is: on 13590 Number of quadrature shells: 88 13591 Spatial weights used: Erf1 13592 13593 Convergence Information 13594 ----------------------- 13595 Convergence aids based upon iterative change in 13596 total energy or number of iterations. 13597 Levelshifting, if invoked, occurs when the 13598 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 13599 DIIS, if invoked, will attempt to extrapolate 13600 using up to (NFOCK): 10 stored Fock matrices. 13601 13602 Damping( 0%) Levelshifting(0.5) DIIS 13603 --------------- ------------------- --------------- 13604 dE on: start ASAP start 13605 dE off: 2 iters 30 iters 30 iters 13606 13607 13608 Screening Tolerance Information 13609 ------------------------------- 13610 Density screening/tol_rho: 1.00D-10 13611 AO Gaussian exp screening on grid/accAOfunc: 14 13612 CD Gaussian exp screening on grid/accCDfunc: 20 13613 XC Gaussian exp screening on grid/accXCfunc: 20 13614 Schwarz screening/accCoul: 1.00D-08 13615 13616 ================================== 13617 === Current Density Functional === 13618 ================================== 13619 13620 1.00000000 Hartree-Fock Exchange 13621 1.00000000 VWN5 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 13622 13623 Superposition of Atomic Density Guess 13624 ------------------------------------- 13625 13626 Sum of atomic energies: -526.71772032 13627 13628 Non-variational initial energy 13629 ------------------------------ 13630 13631 Total energy = -526.717720 13632 1-e energy = -727.986939 13633 2-e energy = 201.269218 13634 HOMO = -0.592639 13635 LUMO = 0.610043 13636 13637 Time after variat. SCF: 7.1 13638 Time prior to 1st pass: 7.1 13639 13640 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 13641 Record size in doubles = 12289 No. of grid_pts per rec = 3070 13642 Max. records in memory = 6 Max. recs in file = 253312716 13643 13644 13645 Memory utilization after 1st SCF pass: 13646 Heap Space remaining (MW): 13.03 13031073 13647 Stack Space remaining (MW): 13.11 13107002 13648 13649 convergence iter energy DeltaE RMS-Dens Diis-err time 13650 ---------------- ----- ----------------- --------- --------- --------- ------ 13651 d= 0,ls=0.0,diis 1 -528.1524558877 -5.28D+02 4.67D-03 6.72D-03 7.1 13652 d= 0,ls=0.0,diis 2 -528.1531324842 -6.77D-04 9.62D-04 4.02D-04 7.1 13653 d= 0,ls=0.0,diis 3 -528.1531688251 -3.63D-05 4.36D-05 7.52D-07 7.1 13654 d= 0,ls=0.0,diis 4 -528.1531688836 -5.85D-08 4.72D-06 5.84D-09 7.1 13655 13656 13657 Total DFT energy = -528.153168883623 13658 One electron energy = -728.511635066989 13659 Coulomb energy = 231.936496709061 13660 Exchange-Corr. energy = -31.578030525696 13661 Nuclear repulsion energy = 0.000000000000 13662 13663 Numeric. integr. density = 18.000000110362 13664 13665 Total iterative time = 0.1s 13666 13667 13668 13669 DFT Final Molecular Orbital Analysis 13670 ------------------------------------ 13671 13672 Vector 1 Occ=2.000000D+00 E=-1.186931D+02 13673 MO Center= -1.7D-18, 2.5D-18, -5.3D-18, r^2= 2.8D-03 13674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13675 ----- ------------ --------------- ----- ------------ --------------- 13676 1 0.996345 1 Ar s 13677 13678 Vector 2 Occ=2.000000D+00 E=-1.238221D+01 13679 MO Center= 1.1D-17, 8.8D-17, 2.4D-16, r^2= 5.6D-02 13680 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13681 ----- ------------ --------------- ----- ------------ --------------- 13682 2 1.052995 1 Ar s 1 -0.313827 1 Ar s 13683 13684 Vector 3 Occ=2.000000D+00 E=-9.638359D+00 13685 MO Center= -2.4D-17, -3.9D-17, -1.2D-18, r^2= 4.9D-02 13686 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13687 ----- ------------ --------------- ----- ------------ --------------- 13688 5 0.987529 1 Ar px 13689 13690 Vector 4 Occ=2.000000D+00 E=-9.638359D+00 13691 MO Center= 5.2D-18, 2.7D-17, -2.2D-16, r^2= 4.9D-02 13692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13693 ----- ------------ --------------- ----- ------------ --------------- 13694 7 0.994881 1 Ar pz 13695 13696 Vector 5 Occ=2.000000D+00 E=-9.638359D+00 13697 MO Center= 3.0D-19, -1.1D-16, 7.4D-18, r^2= 4.9D-02 13698 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13699 ----- ------------ --------------- ----- ------------ --------------- 13700 6 0.985067 1 Ar py 13701 13702 Vector 6 Occ=2.000000D+00 E=-1.332664D+00 13703 MO Center= 9.1D-17, -4.4D-17, -1.2D-16, r^2= 6.5D-01 13704 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13705 ----- ------------ --------------- ----- ------------ --------------- 13706 3 0.633561 1 Ar s 4 0.454032 1 Ar s 13707 2 0.389451 1 Ar s 13708 13709 Vector 7 Occ=2.000000D+00 E=-6.447902D-01 13710 MO Center= -1.3D-16, 2.7D-17, -6.4D-17, r^2= 9.2D-01 13711 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13712 ----- ------------ --------------- ----- ------------ --------------- 13713 8 0.560902 1 Ar px 9 0.562584 1 Ar py 13714 11 0.224202 1 Ar px 12 0.224874 1 Ar py 13715 5 -0.215878 1 Ar px 6 -0.216525 1 Ar py 13716 10 -0.204568 1 Ar pz 13717 13718 Vector 8 Occ=2.000000D+00 E=-6.447902D-01 13719 MO Center= -2.0D-17, 8.9D-17, 1.7D-17, r^2= 9.2D-01 13720 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13721 ----- ------------ --------------- ----- ------------ --------------- 13722 8 0.593615 1 Ar px 9 -0.486543 1 Ar py 13723 10 0.289581 1 Ar pz 11 0.237278 1 Ar px 13724 5 -0.228469 1 Ar px 12 -0.194479 1 Ar py 13725 6 0.187259 1 Ar py 13726 13727 Vector 9 Occ=2.000000D+00 E=-6.447902D-01 13728 MO Center= 3.8D-17, 5.4D-17, -1.9D-17, r^2= 9.2D-01 13729 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13730 ----- ------------ --------------- ----- ------------ --------------- 13731 10 0.739767 1 Ar pz 9 0.346028 1 Ar py 13732 13 0.295697 1 Ar pz 7 -0.284719 1 Ar pz 13733 13734 Vector 10 Occ=0.000000D+00 E= 5.696250D-01 13735 MO Center= -6.1D-18, 3.1D-16, -2.3D-16, r^2= 2.5D+00 13736 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13737 ----- ------------ --------------- ----- ------------ --------------- 13738 12 1.007186 1 Ar py 9 -0.879186 1 Ar py 13739 13 -0.640796 1 Ar pz 10 0.559359 1 Ar pz 13740 6 0.243250 1 Ar py 11 -0.215867 1 Ar px 13741 8 0.188433 1 Ar px 7 -0.154761 1 Ar pz 13742 13743 Vector 11 Occ=0.000000D+00 E= 5.696250D-01 13744 MO Center= 2.4D-17, 3.0D-16, 2.4D-16, r^2= 2.5D+00 13745 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13746 ----- ------------ --------------- ----- ------------ --------------- 13747 13 0.970105 1 Ar pz 10 -0.846818 1 Ar pz 13748 12 0.675566 1 Ar py 9 -0.589711 1 Ar py 13749 11 0.272302 1 Ar px 8 -0.237696 1 Ar px 13750 7 0.234294 1 Ar pz 6 0.163159 1 Ar py 13751 13752 Vector 12 Occ=0.000000D+00 E= 5.696250D-01 13753 MO Center= -6.1D-17, -6.1D-18, 2.9D-17, r^2= 2.5D+00 13754 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13755 ----- ------------ --------------- ----- ------------ --------------- 13756 11 1.162280 1 Ar px 8 -1.014570 1 Ar px 13757 13 -0.346292 1 Ar pz 10 0.302283 1 Ar pz 13758 5 0.280707 1 Ar px 13759 13760 Vector 13 Occ=0.000000D+00 E= 6.873076D-01 13761 MO Center= 1.2D-16, -5.8D-16, -9.0D-17, r^2= 1.7D+00 13762 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13763 ----- ------------ --------------- ----- ------------ --------------- 13764 4 1.968763 1 Ar s 3 -1.279843 1 Ar s 13765 14 -0.284432 1 Ar dxx 17 -0.284432 1 Ar dyy 13766 19 -0.284432 1 Ar dzz 13767 13768 Vector 14 Occ=0.000000D+00 E= 1.159221D+00 13769 MO Center= -1.1D-17, 6.9D-17, 5.7D-18, r^2= 5.8D-01 13770 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13771 ----- ------------ --------------- ----- ------------ --------------- 13772 14 0.918324 1 Ar dxx 17 -0.792347 1 Ar dyy 13773 13774 Vector 15 Occ=0.000000D+00 E= 1.159221D+00 13775 MO Center= -3.1D-17, -4.7D-18, 1.2D-17, r^2= 5.8D-01 13776 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13777 ----- ------------ --------------- ----- ------------ --------------- 13778 19 0.978221 1 Ar dzz 17 -0.609159 1 Ar dyy 13779 14 -0.369063 1 Ar dxx 18 -0.250040 1 Ar dyz 13780 13781 Vector 16 Occ=0.000000D+00 E= 1.159221D+00 13782 MO Center= 4.9D-17, -2.2D-16, -1.8D-16, r^2= 5.8D-01 13783 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13784 ----- ------------ --------------- ----- ------------ --------------- 13785 18 1.657193 1 Ar dyz 15 0.286130 1 Ar dxy 13786 16 -0.285060 1 Ar dxz 19 0.160890 1 Ar dzz 13787 13788 Vector 17 Occ=0.000000D+00 E= 1.159221D+00 13789 MO Center= 9.7D-17, 1.7D-17, 2.0D-17, r^2= 5.8D-01 13790 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13791 ----- ------------ --------------- ----- ------------ --------------- 13792 16 1.702921 1 Ar dxz 18 0.307484 1 Ar dyz 13793 13794 Vector 18 Occ=0.000000D+00 E= 1.159221D+00 13795 MO Center= -8.6D-17, 5.9D-17, 1.6D-17, r^2= 5.8D-01 13796 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13797 ----- ------------ --------------- ----- ------------ --------------- 13798 15 1.707460 1 Ar dxy 18 -0.281423 1 Ar dyz 13799 13800 Vector 19 Occ=0.000000D+00 E= 4.630432D+00 13801 MO Center= -1.5D-18, 3.3D-18, -3.5D-19, r^2= 6.3D-01 13802 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13803 ----- ------------ --------------- ----- ------------ --------------- 13804 3 3.847165 1 Ar s 14 -2.021063 1 Ar dxx 13805 17 -2.021063 1 Ar dyy 19 -2.021063 1 Ar dzz 13806 4 0.889427 1 Ar s 2 0.673452 1 Ar s 13807 1 -0.196217 1 Ar s 13808 13809 ----------------------- 13810 Performance information 13811 ----------------------- 13812 13813 Timer overhead = 6.00D-07 seconds/call 13814 13815 Nr. of calls CPU time (s) Wall time (s) GFlops 13816 --------------- ------------------- ------------------------------ ------------------- 13817Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 13818dft: 1-e 4 4 4 0.0 0.0 0.0 1.83E-4 1.85E-4 1.87E-4 4.67E-5 0.0 0.0 0.0 13819dft: gues 1 1 1 3.30E-2 3.30E-2 3.30E-2 3.35E-2 3.35E-2 3.35E-2 3.35E-2 0.0 0.0 0.0 13820dft: xc 4 4 4 7.30E-2 7.50E-2 7.60E-2 7.70E-2 7.70E-2 7.70E-2 1.92E-2 0.0 0.0 0.0 13821dft:xcrho 32 38 44 3.00E-3 4.25E-3 7.00E-3 4.82E-3 4.96E-3 5.19E-3 1.18E-4 0.0 0.0 0.0 13822dft:tabcd 32 38 44 2.00E-3 3.75E-3 6.00E-3 3.39E-3 4.05E-3 4.70E-3 1.07E-4 0.0 0.0 0.0 13823dft:ebf 32 38 44 1.00E-3 1.75E-3 3.00E-3 4.49E-3 4.61E-3 4.79E-3 1.09E-4 0.0 0.0 0.0 13824dft:excf 32 38 44 8.00E-3 9.50E-3 1.20E-2 6.31E-3 6.51E-3 6.79E-3 1.54E-4 0.0 0.0 0.0 13825dft:diag 5 5 5 1.00E-3 1.00E-3 1.00E-3 3.35E-4 3.36E-4 3.38E-4 6.76E-5 0.0 0.0 0.0 13826dft:vcoul 4 4 4 0.0 0.0 0.0 2.91E-5 3.05E-5 3.29E-5 8.23E-6 0.0 0.0 0.0 13827dft:bld12 4 4 4 0.0 0.0 0.0 3.89E-4 3.90E-4 3.90E-4 9.75E-5 0.0 0.0 0.0 13828dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 1.41E-3 1.41E-3 1.41E-3 3.53E-4 0.0 0.0 0.0 13829dft:fockb 4 4 4 7.30E-2 7.50E-2 7.60E-2 7.73E-2 7.73E-2 7.73E-2 1.93E-2 0.0 0.0 0.0 13830dft:dgemm 33 33 33 0.0 0.0 0.0 8.70E-4 9.02E-4 9.17E-4 2.78E-5 0.0 0.0 0.0 13831dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 3.57E-3 3.57E-3 3.57E-3 3.57E-3 0.0 0.0 0.0 13832dft:scf 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 13833dft:total 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 13834 13835 The average no. of pstat calls per process was 2.18D+02 13836 with a timing overhead of 1.31D-04s 13837 13838 13839 Task times cpu: 0.1s wall: 0.1s 13840 13841 13842 NWChem Input Module 13843 ------------------- 13844 13845 13846 13847 NWChem DFT Module 13848 ----------------- 13849 13850 13851 13852 13853 Summary of "ao basis" -> "ao basis" (cartesian) 13854 ------------------------------------------------------------------------------ 13855 Tag Description Shells Functions and Types 13856 ---------------- ------------------------------ ------ --------------------- 13857 Ar user specified 8 19 4s3p1d 13858 13859 13860 Caching 1-el integrals 13861 13862 General Information 13863 ------------------- 13864 SCF calculation type: DFT 13865 Wavefunction type: closed shell. 13866 No. of atoms : 1 13867 No. of electrons : 18 13868 Alpha electrons : 9 13869 Beta electrons : 9 13870 Charge : 0 13871 Spin multiplicity: 1 13872 Use of symmetry is: off; symmetry adaption is: off 13873 Maximum number of iterations: 30 13874 AO basis - number of functions: 19 13875 number of shells: 8 13876 Convergence on energy requested: 1.00D-06 13877 Convergence on density requested: 1.00D-05 13878 Convergence on gradient requested: 5.00D-04 13879 13880 XC Information 13881 -------------- 13882 Slater Exchange Functional 1.000 local 13883 VWN V Correlation Functional 1.000 local 13884 13885 Grid Information 13886 ---------------- 13887 Grid used for XC integration: medium 13888 Radial quadrature: Mura-Knowles 13889 Angular quadrature: Lebedev. 13890 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 13891 --- ---------- --------- --------- --------- 13892 Ar 1.00 88 4.0 590 13893 Grid pruning is: on 13894 Number of quadrature shells: 88 13895 Spatial weights used: Erf1 13896 13897 Convergence Information 13898 ----------------------- 13899 Convergence aids based upon iterative change in 13900 total energy or number of iterations. 13901 Levelshifting, if invoked, occurs when the 13902 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 13903 DIIS, if invoked, will attempt to extrapolate 13904 using up to (NFOCK): 10 stored Fock matrices. 13905 13906 Damping( 0%) Levelshifting(0.5) DIIS 13907 --------------- ------------------- --------------- 13908 dE on: start ASAP start 13909 dE off: 2 iters 30 iters 30 iters 13910 13911 13912 Screening Tolerance Information 13913 ------------------------------- 13914 Density screening/tol_rho: 1.00D-10 13915 AO Gaussian exp screening on grid/accAOfunc: 14 13916 CD Gaussian exp screening on grid/accCDfunc: 20 13917 XC Gaussian exp screening on grid/accXCfunc: 20 13918 Schwarz screening/accCoul: 1.00D-08 13919 13920 ================================== 13921 === Current Density Functional === 13922 ================================== 13923 13924 1.00000000 Hartree-Fock Exchange 13925 1.00000000 PW91 LDA Correlation (JP Perdew, Y Wang, Phys.Rev.B 45, 13244 (1992) doi:10.1103/PhysRevB.45.13244) 13926 13927 Superposition of Atomic Density Guess 13928 ------------------------------------- 13929 13930 Sum of atomic energies: -526.71772032 13931 13932 Non-variational initial energy 13933 ------------------------------ 13934 13935 Total energy = -526.717720 13936 1-e energy = -727.986939 13937 2-e energy = 201.269218 13938 HOMO = -0.592639 13939 LUMO = 0.610043 13940 13941 Time after variat. SCF: 7.2 13942 Time prior to 1st pass: 7.2 13943 13944 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 13945 Record size in doubles = 12289 No. of grid_pts per rec = 3070 13946 Max. records in memory = 6 Max. recs in file = 253312716 13947 13948 13949 Memory utilization after 1st SCF pass: 13950 Heap Space remaining (MW): 13.03 13031073 13951 Stack Space remaining (MW): 13.11 13107002 13952 13953 convergence iter energy DeltaE RMS-Dens Diis-err time 13954 ---------------- ----- ----------------- --------- --------- --------- ------ 13955 d= 0,ls=0.0,diis 1 -528.1460528720 -5.28D+02 4.62D-03 6.61D-03 7.2 13956 d= 0,ls=0.0,diis 2 -528.1467135759 -6.61D-04 9.51D-04 3.92D-04 7.2 13957 d= 0,ls=0.0,diis 3 -528.1467491034 -3.55D-05 4.31D-05 7.38D-07 7.3 13958 d= 0,ls=0.0,diis 4 -528.1467491615 -5.81D-08 4.68D-06 5.74D-09 7.3 13959 13960 13961 Total DFT energy = -528.146749161516 13962 One electron energy = -728.506739431503 13963 Coulomb energy = 231.931215525700 13964 Exchange-Corr. energy = -31.571225255712 13965 Nuclear repulsion energy = 0.000000000000 13966 13967 Numeric. integr. density = 18.000000110447 13968 13969 Total iterative time = 0.1s 13970 13971 13972 13973 DFT Final Molecular Orbital Analysis 13974 ------------------------------------ 13975 13976 Vector 1 Occ=2.000000D+00 E=-1.186932D+02 13977 MO Center= 2.0D-18, -1.6D-18, -1.8D-18, r^2= 2.8D-03 13978 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13979 ----- ------------ --------------- ----- ------------ --------------- 13980 1 0.996345 1 Ar s 13981 13982 Vector 2 Occ=2.000000D+00 E=-1.238205D+01 13983 MO Center= -6.3D-17, 1.9D-17, -8.4D-17, r^2= 5.6D-02 13984 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13985 ----- ------------ --------------- ----- ------------ --------------- 13986 2 1.052996 1 Ar s 1 -0.313827 1 Ar s 13987 13988 Vector 3 Occ=2.000000D+00 E=-9.638209D+00 13989 MO Center= -1.6D-18, -4.1D-18, -1.1D-17, r^2= 4.9D-02 13990 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13991 ----- ------------ --------------- ----- ------------ --------------- 13992 6 0.950094 1 Ar py 5 -0.300852 1 Ar px 13993 13994 Vector 4 Occ=2.000000D+00 E=-9.638209D+00 13995 MO Center= 1.1D-18, -5.3D-18, -6.3D-19, r^2= 4.9D-02 13996 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13997 ----- ------------ --------------- ----- ------------ --------------- 13998 5 0.872667 1 Ar px 7 -0.381341 1 Ar pz 13999 6 0.299030 1 Ar py 14000 14001 Vector 5 Occ=2.000000D+00 E=-9.638209D+00 14002 MO Center= 6.5D-17, 4.1D-18, 8.4D-17, r^2= 4.9D-02 14003 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14004 ----- ------------ --------------- ----- ------------ --------------- 14005 7 0.920744 1 Ar pz 5 0.379905 1 Ar px 14006 14007 Vector 6 Occ=2.000000D+00 E=-1.332490D+00 14008 MO Center= -1.1D-16, 5.9D-17, -4.4D-17, r^2= 6.5D-01 14009 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14010 ----- ------------ --------------- ----- ------------ --------------- 14011 3 0.633512 1 Ar s 4 0.454124 1 Ar s 14012 2 0.389452 1 Ar s 14013 14014 Vector 7 Occ=2.000000D+00 E=-6.446445D-01 14015 MO Center= 8.0D-17, 3.5D-17, -3.9D-17, r^2= 9.2D-01 14016 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14017 ----- ------------ --------------- ----- ------------ --------------- 14018 9 0.810867 1 Ar py 12 0.324284 1 Ar py 14019 6 -0.312095 1 Ar py 14020 14021 Vector 8 Occ=2.000000D+00 E=-6.446445D-01 14022 MO Center= 6.4D-17, 1.9D-16, 1.7D-16, r^2= 9.2D-01 14023 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14024 ----- ------------ --------------- ----- ------------ --------------- 14025 8 0.722896 1 Ar px 10 0.375977 1 Ar pz 14026 11 0.289102 1 Ar px 5 -0.278236 1 Ar px 14027 13 0.150362 1 Ar pz 14028 14029 Vector 9 Occ=2.000000D+00 E=-6.446445D-01 14030 MO Center= 1.1D-16, -9.8D-17, 6.6D-17, r^2= 9.2D-01 14031 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14032 ----- ------------ --------------- ----- ------------ --------------- 14033 10 0.728432 1 Ar pz 8 -0.368423 1 Ar px 14034 13 0.291317 1 Ar pz 7 -0.280367 1 Ar pz 14035 14036 Vector 10 Occ=0.000000D+00 E= 5.696354D-01 14037 MO Center= -6.7D-16, 2.9D-16, -3.0D-16, r^2= 2.5D+00 14038 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14039 ----- ------------ --------------- ----- ------------ --------------- 14040 11 1.037512 1 Ar px 8 -0.905756 1 Ar px 14041 12 -0.474636 1 Ar py 9 0.414361 1 Ar py 14042 13 0.412127 1 Ar pz 10 -0.359790 1 Ar pz 14043 5 0.250608 1 Ar px 14044 14045 Vector 11 Occ=0.000000D+00 E= 5.696354D-01 14046 MO Center= -1.2D-16, -6.7D-16, -5.8D-16, r^2= 2.5D+00 14047 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14048 ----- ------------ --------------- ----- ------------ --------------- 14049 12 0.947219 1 Ar py 9 -0.826930 1 Ar py 14050 13 0.745312 1 Ar pz 10 -0.650664 1 Ar pz 14051 6 0.228799 1 Ar py 7 0.180028 1 Ar pz 14052 14053 Vector 12 Occ=0.000000D+00 E= 5.696354D-01 14054 MO Center= -6.5D-17, -4.6D-17, 7.2D-17, r^2= 2.5D+00 14055 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14056 ----- ------------ --------------- ----- ------------ --------------- 14057 13 0.863840 1 Ar pz 10 -0.754140 1 Ar pz 14058 11 -0.613420 1 Ar px 12 -0.590808 1 Ar py 14059 8 0.535521 1 Ar px 9 0.515781 1 Ar py 14060 7 0.208658 1 Ar pz 14061 14062 Vector 13 Occ=0.000000D+00 E= 6.873336D-01 14063 MO Center= 8.7D-16, 3.3D-16, 8.1D-16, r^2= 1.7D+00 14064 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14065 ----- ------------ --------------- ----- ------------ --------------- 14066 4 1.968754 1 Ar s 3 -1.279823 1 Ar s 14067 14 -0.284458 1 Ar dxx 17 -0.284458 1 Ar dyy 14068 19 -0.284458 1 Ar dzz 14069 14070 Vector 14 Occ=0.000000D+00 E= 1.159393D+00 14071 MO Center= 6.2D-17, -2.4D-17, 1.6D-16, r^2= 5.8D-01 14072 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14073 ----- ------------ --------------- ----- ------------ --------------- 14074 14 0.900240 1 Ar dxx 19 -0.814841 1 Ar dzz 14075 18 0.181433 1 Ar dyz 14076 14077 Vector 15 Occ=0.000000D+00 E= 1.159393D+00 14078 MO Center= 3.0D-17, -7.3D-17, 4.3D-17, r^2= 5.8D-01 14079 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14080 ----- ------------ --------------- ----- ------------ --------------- 14081 17 0.985679 1 Ar dyy 19 -0.552564 1 Ar dzz 14082 14 -0.433115 1 Ar dxx 18 0.257749 1 Ar dyz 14083 14084 Vector 16 Occ=0.000000D+00 E= 1.159393D+00 14085 MO Center= 1.3D-16, 2.3D-16, -1.2D-16, r^2= 5.8D-01 14086 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14087 ----- ------------ --------------- ----- ------------ --------------- 14088 18 -1.224000 1 Ar dyz 15 1.210656 1 Ar dxy 14089 14090 Vector 17 Occ=0.000000D+00 E= 1.159393D+00 14091 MO Center= 1.3D-16, -5.6D-18, -1.3D-16, r^2= 5.8D-01 14092 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14093 ----- ------------ --------------- ----- ------------ --------------- 14094 16 1.591674 1 Ar dxz 18 -0.496411 1 Ar dyz 14095 15 -0.446429 1 Ar dxy 14096 14097 Vector 18 Occ=0.000000D+00 E= 1.159393D+00 14098 MO Center= 9.9D-17, 1.5D-16, 1.2D-16, r^2= 5.8D-01 14099 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14100 ----- ------------ --------------- ----- ------------ --------------- 14101 15 1.153339 1 Ar dxy 18 1.075197 1 Ar dyz 14102 16 0.677999 1 Ar dxz 14103 14104 Vector 19 Occ=0.000000D+00 E= 4.630567D+00 14105 MO Center= -3.4D-18, -8.0D-18, 8.6D-18, r^2= 6.3D-01 14106 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14107 ----- ------------ --------------- ----- ------------ --------------- 14108 3 3.847180 1 Ar s 14 -2.021059 1 Ar dxx 14109 17 -2.021059 1 Ar dyy 19 -2.021059 1 Ar dzz 14110 4 0.889401 1 Ar s 2 0.673450 1 Ar s 14111 1 -0.196217 1 Ar s 14112 14113 ----------------------- 14114 Performance information 14115 ----------------------- 14116 14117 Timer overhead = 5.00D-07 seconds/call 14118 14119 Nr. of calls CPU time (s) Wall time (s) GFlops 14120 --------------- ------------------- ------------------------------ ------------------- 14121Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 14122dft: 1-e 4 4 4 9.99E-4 1.00E-3 1.00E-3 1.91E-4 1.92E-4 1.94E-4 4.85E-5 0.0 0.0 0.0 14123dft: gues 1 1 1 3.20E-2 3.27E-2 3.30E-2 3.35E-2 3.35E-2 3.35E-2 3.35E-2 0.0 0.0 0.0 14124dft: xc 4 4 4 7.10E-2 7.22E-2 7.40E-2 7.51E-2 7.51E-2 7.51E-2 1.88E-2 0.0 0.0 0.0 14125dft:xcrho 32 38 48 0.0 3.00E-3 7.00E-3 4.58E-3 4.95E-3 5.42E-3 1.13E-4 0.0 0.0 0.0 14126dft:tabcd 32 38 48 0.0 1.75E-3 4.00E-3 3.30E-3 3.51E-3 3.82E-3 7.95E-5 0.0 0.0 0.0 14127dft:ebf 32 38 48 5.00E-3 8.00E-3 1.00E-2 4.30E-3 4.64E-3 5.09E-3 1.06E-4 0.0 0.0 0.0 14128dft:excf 32 38 48 3.00E-3 6.00E-3 9.00E-3 4.80E-3 5.18E-3 5.70E-3 1.19E-4 0.0 0.0 0.0 14129dft:diag 5 5 5 0.0 0.0 0.0 3.32E-4 3.33E-4 3.34E-4 6.69E-5 0.0 0.0 0.0 14130dft:vcoul 4 4 4 0.0 0.0 0.0 2.91E-5 3.11E-5 3.29E-5 8.23E-6 0.0 0.0 0.0 14131dft:bld12 4 4 4 0.0 0.0 0.0 3.88E-4 3.89E-4 3.90E-4 9.76E-5 0.0 0.0 0.0 14132dft:diis 4 4 4 0.0 7.49E-4 1.00E-3 1.41E-3 1.41E-3 1.41E-3 3.52E-4 0.0 0.0 0.0 14133dft:fockb 4 4 4 7.20E-2 7.32E-2 7.50E-2 7.54E-2 7.54E-2 7.54E-2 1.89E-2 0.0 0.0 0.0 14134dft:dgemm 33 33 33 0.0 0.0 0.0 8.69E-4 9.00E-4 9.13E-4 2.77E-5 0.0 0.0 0.0 14135dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 3.57E-3 3.57E-3 3.57E-3 3.57E-3 0.0 0.0 0.0 14136dft:scf 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 14137dft:total 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 14138 14139 The average no. of pstat calls per process was 2.18D+02 14140 with a timing overhead of 1.09D-04s 14141 14142 14143 Task times cpu: 0.1s wall: 0.1s 14144 14145 14146 NWChem Input Module 14147 ------------------- 14148 14149 14150 14151 NWChem DFT Module 14152 ----------------- 14153 14154 14155 14156 14157 Summary of "ao basis" -> "ao basis" (cartesian) 14158 ------------------------------------------------------------------------------ 14159 Tag Description Shells Functions and Types 14160 ---------------- ------------------------------ ------ --------------------- 14161 Ar user specified 8 19 4s3p1d 14162 14163 14164 Caching 1-el integrals 14165 14166 General Information 14167 ------------------- 14168 SCF calculation type: DFT 14169 Wavefunction type: closed shell. 14170 No. of atoms : 1 14171 No. of electrons : 18 14172 Alpha electrons : 9 14173 Beta electrons : 9 14174 Charge : 0 14175 Spin multiplicity: 1 14176 Use of symmetry is: off; symmetry adaption is: off 14177 Maximum number of iterations: 30 14178 AO basis - number of functions: 19 14179 number of shells: 8 14180 Convergence on energy requested: 1.00D-06 14181 Convergence on density requested: 1.00D-05 14182 Convergence on gradient requested: 5.00D-04 14183 14184 XC Information 14185 -------------- 14186 Slater Exchange Functional 1.000 local 14187 VWN V Correlation Functional 1.000 local 14188 14189 Grid Information 14190 ---------------- 14191 Grid used for XC integration: medium 14192 Radial quadrature: Mura-Knowles 14193 Angular quadrature: Lebedev. 14194 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 14195 --- ---------- --------- --------- --------- 14196 Ar 1.00 88 4.0 590 14197 Grid pruning is: on 14198 Number of quadrature shells: 88 14199 Spatial weights used: Erf1 14200 14201 Convergence Information 14202 ----------------------- 14203 Convergence aids based upon iterative change in 14204 total energy or number of iterations. 14205 Levelshifting, if invoked, occurs when the 14206 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 14207 DIIS, if invoked, will attempt to extrapolate 14208 using up to (NFOCK): 10 stored Fock matrices. 14209 14210 Damping( 0%) Levelshifting(0.5) DIIS 14211 --------------- ------------------- --------------- 14212 dE on: start ASAP start 14213 dE off: 2 iters 30 iters 30 iters 14214 14215 14216 Screening Tolerance Information 14217 ------------------------------- 14218 Density screening/tol_rho: 1.00D-10 14219 AO Gaussian exp screening on grid/accAOfunc: 14 14220 CD Gaussian exp screening on grid/accCDfunc: 20 14221 XC Gaussian exp screening on grid/accXCfunc: 20 14222 Schwarz screening/accCoul: 1.00D-08 14223 14224 ================================== 14225 === Current Density Functional === 14226 ================================== 14227 14228 1.00000000 Hartree-Fock Exchange 14229 1.00000000 B97 Correlation (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) 14230 14231 Superposition of Atomic Density Guess 14232 ------------------------------------- 14233 14234 Sum of atomic energies: -526.71772032 14235 14236 Non-variational initial energy 14237 ------------------------------ 14238 14239 Total energy = -526.717720 14240 1-e energy = -727.986939 14241 2-e energy = 201.269218 14242 HOMO = -0.592639 14243 LUMO = 0.610043 14244 14245 Time after variat. SCF: 7.3 14246 Time prior to 1st pass: 7.3 14247 14248 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 14249 Record size in doubles = 12289 No. of grid_pts per rec = 3070 14250 Max. records in memory = 6 Max. recs in file = 253312716 14251 14252 14253 Memory utilization after 1st SCF pass: 14254 Heap Space remaining (MW): 13.03 13031073 14255 Stack Space remaining (MW): 13.11 13107002 14256 14257 convergence iter energy DeltaE RMS-Dens Diis-err time 14258 ---------------- ----- ----------------- --------- --------- --------- ------ 14259 d= 0,ls=0.0,diis 1 -527.7059142448 -5.28D+02 3.68D-03 3.67D-03 7.4 14260 d= 0,ls=0.0,diis 2 -527.7063095790 -3.95D-04 7.26D-04 2.36D-04 7.4 14261 d= 0,ls=0.0,diis 3 -527.7063317217 -2.21D-05 2.14D-05 1.88D-07 7.4 14262 d= 0,ls=0.0,diis 4 -527.7063317392 -1.75D-08 4.03D-06 3.88D-09 7.4 14263 14264 14265 Total DFT energy = -527.706331739190 14266 One electron energy = -728.416219601811 14267 Coulomb energy = 231.832303244308 14268 Exchange-Corr. energy = -31.122415381686 14269 Nuclear repulsion energy = 0.000000000000 14270 14271 Numeric. integr. density = 18.000000111931 14272 14273 Total iterative time = 0.1s 14274 14275 14276 14277 DFT Final Molecular Orbital Analysis 14278 ------------------------------------ 14279 14280 Vector 1 Occ=2.000000D+00 E=-1.186597D+02 14281 MO Center= 1.1D-18, 6.0D-20, 6.0D-22, r^2= 2.8D-03 14282 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14283 ----- ------------ --------------- ----- ------------ --------------- 14284 1 0.996325 1 Ar s 14285 14286 Vector 2 Occ=2.000000D+00 E=-1.236834D+01 14287 MO Center= -1.5D-17, -1.7D-17, -5.5D-17, r^2= 5.6D-02 14288 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14289 ----- ------------ --------------- ----- ------------ --------------- 14290 2 1.052654 1 Ar s 1 -0.313761 1 Ar s 14291 14292 Vector 3 Occ=2.000000D+00 E=-9.625314D+00 14293 MO Center= 1.4D-17, -1.0D-17, 1.4D-17, r^2= 4.9D-02 14294 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14295 ----- ------------ --------------- ----- ------------ --------------- 14296 5 0.714801 1 Ar px 7 -0.689723 1 Ar pz 14297 14298 Vector 4 Occ=2.000000D+00 E=-9.625314D+00 14299 MO Center= 2.5D-17, 3.2D-18, 9.7D-18, r^2= 4.9D-02 14300 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14301 ----- ------------ --------------- ----- ------------ --------------- 14302 6 0.785711 1 Ar py 5 -0.479343 1 Ar px 14303 7 -0.386008 1 Ar pz 14304 14305 Vector 5 Occ=2.000000D+00 E=-9.625314D+00 14306 MO Center= 9.5D-18, -3.8D-19, 3.8D-17, r^2= 4.9D-02 14307 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14308 ----- ------------ --------------- ----- ------------ --------------- 14309 6 0.607715 1 Ar py 7 0.609421 1 Ar pz 14310 5 0.505373 1 Ar px 14311 14312 Vector 6 Occ=2.000000D+00 E=-1.320845D+00 14313 MO Center= -3.8D-17, 4.8D-17, 5.6D-17, r^2= 6.6D-01 14314 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14315 ----- ------------ --------------- ----- ------------ --------------- 14316 3 0.635445 1 Ar s 4 0.456957 1 Ar s 14317 2 0.390324 1 Ar s 14318 14319 Vector 7 Occ=2.000000D+00 E=-6.335750D-01 14320 MO Center= -2.8D-17, 6.4D-17, 1.9D-18, r^2= 9.3D-01 14321 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14322 ----- ------------ --------------- ----- ------------ --------------- 14323 9 0.656434 1 Ar py 8 0.466963 1 Ar px 14324 12 0.264894 1 Ar py 6 -0.253015 1 Ar py 14325 11 0.188436 1 Ar px 5 -0.179986 1 Ar px 14326 14327 Vector 8 Occ=2.000000D+00 E=-6.335750D-01 14328 MO Center= -9.9D-19, -2.5D-17, -3.5D-17, r^2= 9.3D-01 14329 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14330 ----- ------------ --------------- ----- ------------ --------------- 14331 10 0.802909 1 Ar pz 13 0.324002 1 Ar pz 14332 7 -0.309473 1 Ar pz 14333 14334 Vector 9 Occ=2.000000D+00 E=-6.335750D-01 14335 MO Center= 5.4D-17, 5.2D-17, -3.1D-17, r^2= 9.3D-01 14336 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14337 ----- ------------ --------------- ----- ------------ --------------- 14338 8 0.657818 1 Ar px 9 -0.482309 1 Ar py 14339 11 0.265452 1 Ar px 5 -0.253549 1 Ar px 14340 12 -0.194628 1 Ar py 6 0.185901 1 Ar py 14341 14342 Vector 10 Occ=0.000000D+00 E= 5.787483D-01 14343 MO Center= -1.7D-16, -3.7D-16, 5.7D-17, r^2= 2.5D+00 14344 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14345 ----- ------------ --------------- ----- ------------ --------------- 14346 12 1.168514 1 Ar py 9 -1.022047 1 Ar py 14347 11 0.299268 1 Ar px 6 0.283139 1 Ar py 14348 8 -0.261756 1 Ar px 14349 14350 Vector 11 Occ=0.000000D+00 E= 5.787483D-01 14351 MO Center= 1.0D-17, -9.3D-18, 1.5D-16, r^2= 2.5D+00 14352 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14353 ----- ------------ --------------- ----- ------------ --------------- 14354 13 1.129311 1 Ar pz 10 -0.987758 1 Ar pz 14355 11 0.441293 1 Ar px 8 -0.385980 1 Ar px 14356 7 0.273640 1 Ar pz 14357 14358 Vector 12 Occ=0.000000D+00 E= 5.787483D-01 14359 MO Center= 2.0D-16, -1.1D-16, -4.3D-17, r^2= 2.5D+00 14360 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14361 ----- ------------ --------------- ----- ------------ --------------- 14362 11 1.088952 1 Ar px 8 -0.952458 1 Ar px 14363 13 -0.423843 1 Ar pz 10 0.370717 1 Ar pz 14364 12 -0.323509 1 Ar py 9 0.282959 1 Ar py 14365 5 0.263860 1 Ar px 14366 14367 Vector 13 Occ=0.000000D+00 E= 6.945167D-01 14368 MO Center= -3.4D-16, 6.4D-16, -1.3D-16, r^2= 1.7D+00 14369 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14370 ----- ------------ --------------- ----- ------------ --------------- 14371 4 1.967818 1 Ar s 3 -1.282466 1 Ar s 14372 14 -0.283431 1 Ar dxx 17 -0.283431 1 Ar dyy 14373 19 -0.283431 1 Ar dzz 14374 14375 Vector 14 Occ=0.000000D+00 E= 1.171666D+00 14376 MO Center= 7.0D-17, 8.1D-18, 5.8D-17, r^2= 5.8D-01 14377 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14378 ----- ------------ --------------- ----- ------------ --------------- 14379 14 0.912273 1 Ar dxx 19 -0.809320 1 Ar dzz 14380 14381 Vector 15 Occ=0.000000D+00 E= 1.171666D+00 14382 MO Center= 5.4D-18, -1.8D-16, -8.6D-17, r^2= 5.8D-01 14383 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14384 ----- ------------ --------------- ----- ------------ --------------- 14385 17 0.989602 1 Ar dyy 19 -0.583271 1 Ar dzz 14386 14 -0.406331 1 Ar dxx 15 -0.157147 1 Ar dxy 14387 14388 Vector 16 Occ=0.000000D+00 E= 1.171666D+00 14389 MO Center= 2.9D-17, 1.9D-16, 6.1D-17, r^2= 5.8D-01 14390 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14391 ----- ------------ --------------- ----- ------------ --------------- 14392 18 1.235548 1 Ar dyz 15 0.966004 1 Ar dxy 14393 16 0.718376 1 Ar dxz 14394 14395 Vector 17 Occ=0.000000D+00 E= 1.171666D+00 14396 MO Center= 3.6D-17, -9.0D-18, 6.9D-17, r^2= 5.8D-01 14397 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14398 ----- ------------ --------------- ----- ------------ --------------- 14399 18 1.209998 1 Ar dyz 15 -1.010021 1 Ar dxy 14400 16 -0.714541 1 Ar dxz 14401 14402 Vector 18 Occ=0.000000D+00 E= 1.171666D+00 14403 MO Center= -1.1D-17, 1.0D-16, -1.5D-16, r^2= 5.8D-01 14404 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14405 ----- ------------ --------------- ----- ------------ --------------- 14406 16 1.404469 1 Ar dxz 15 -1.010664 1 Ar dxy 14407 14408 Vector 19 Occ=0.000000D+00 E= 4.631530D+00 14409 MO Center= 2.0D-17, 7.7D-18, -1.2D-17, r^2= 6.4D-01 14410 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14411 ----- ------------ --------------- ----- ------------ --------------- 14412 3 3.846005 1 Ar s 14 -2.021220 1 Ar dxx 14413 17 -2.021220 1 Ar dyy 19 -2.021220 1 Ar dzz 14414 4 0.890020 1 Ar s 2 0.673494 1 Ar s 14415 1 -0.196223 1 Ar s 14416 14417 ----------------------- 14418 Performance information 14419 ----------------------- 14420 14421 Timer overhead = 5.00D-07 seconds/call 14422 14423 Nr. of calls CPU time (s) Wall time (s) GFlops 14424 --------------- ------------------- ------------------------------ ------------------- 14425Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 14426dft: 1-e 4 4 4 9.99E-4 1.00E-3 1.00E-3 1.87E-4 1.88E-4 1.89E-4 4.73E-5 0.0 0.0 0.0 14427dft: gues 1 1 1 3.00E-2 3.17E-2 3.30E-2 3.36E-2 3.36E-2 3.36E-2 3.36E-2 0.0 0.0 0.0 14428dft: xc 4 4 4 0.11 0.11 0.11 0.11 0.11 0.11 2.85E-2 0.0 0.0 0.0 14429dft:xcrho 24 38 48 9.00E-3 1.02E-2 1.20E-2 1.09E-2 1.16E-2 1.25E-2 2.60E-4 0.0 0.0 0.0 14430dft:tabcd 24 38 48 1.40E-2 1.62E-2 1.90E-2 1.50E-2 1.60E-2 1.67E-2 3.48E-4 0.0 0.0 0.0 14431dft:ebf 24 38 48 1.20E-2 1.47E-2 1.70E-2 1.37E-2 1.49E-2 1.71E-2 3.56E-4 0.0 0.0 0.0 14432dft:excf 24 38 48 1.10E-2 1.30E-2 1.50E-2 1.26E-2 1.28E-2 1.32E-2 2.74E-4 0.0 0.0 0.0 14433dft:diag 5 5 5 1.00E-3 1.00E-3 1.00E-3 3.40E-4 3.41E-4 3.43E-4 6.86E-5 0.0 0.0 0.0 14434dft:vcoul 4 4 4 0.0 0.0 0.0 3.05E-5 3.12E-5 3.15E-5 7.87E-6 0.0 0.0 0.0 14435dft:bld12 4 4 4 0.0 0.0 0.0 4.01E-4 4.02E-4 4.03E-4 1.01E-4 0.0 0.0 0.0 14436dft:diis 4 4 4 0.0 0.0 0.0 1.43E-3 1.43E-3 1.43E-3 3.57E-4 0.0 0.0 0.0 14437dft:fockb 4 4 4 0.11 0.11 0.11 0.11 0.11 0.11 2.86E-2 0.0 0.0 0.0 14438dft:dgemm 33 33 33 1.00E-3 1.00E-3 1.00E-3 8.91E-4 9.27E-4 9.41E-4 2.85E-5 0.0 0.0 0.0 14439dft:scfen 1 1 1 0.0 2.00E-3 4.00E-3 3.58E-3 3.58E-3 3.58E-3 3.58E-3 0.0 0.0 0.0 14440dft:scf 1 1 1 0.15 0.15 0.15 0.16 0.16 0.16 0.16 0.0 0.0 0.0 14441dft:total 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 14442 14443 The average no. of pstat calls per process was 2.18D+02 14444 with a timing overhead of 1.09D-04s 14445 14446 14447 Task times cpu: 0.2s wall: 0.2s 14448 14449 14450 NWChem Input Module 14451 ------------------- 14452 14453 14454 14455 NWChem DFT Module 14456 ----------------- 14457 14458 14459 14460 14461 Summary of "ao basis" -> "ao basis" (cartesian) 14462 ------------------------------------------------------------------------------ 14463 Tag Description Shells Functions and Types 14464 ---------------- ------------------------------ ------ --------------------- 14465 Ar user specified 8 19 4s3p1d 14466 14467 14468 Caching 1-el integrals 14469 14470 General Information 14471 ------------------- 14472 SCF calculation type: DFT 14473 Wavefunction type: closed shell. 14474 No. of atoms : 1 14475 No. of electrons : 18 14476 Alpha electrons : 9 14477 Beta electrons : 9 14478 Charge : 0 14479 Spin multiplicity: 1 14480 Use of symmetry is: off; symmetry adaption is: off 14481 Maximum number of iterations: 30 14482 AO basis - number of functions: 19 14483 number of shells: 8 14484 Convergence on energy requested: 1.00D-06 14485 Convergence on density requested: 1.00D-05 14486 Convergence on gradient requested: 5.00D-04 14487 14488 XC Information 14489 -------------- 14490 Slater Exchange Functional 1.000 local 14491 VWN V Correlation Functional 1.000 local 14492 14493 Grid Information 14494 ---------------- 14495 Grid used for XC integration: medium 14496 Radial quadrature: Mura-Knowles 14497 Angular quadrature: Lebedev. 14498 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 14499 --- ---------- --------- --------- --------- 14500 Ar 1.00 88 4.0 590 14501 Grid pruning is: on 14502 Number of quadrature shells: 88 14503 Spatial weights used: Erf1 14504 14505 Convergence Information 14506 ----------------------- 14507 Convergence aids based upon iterative change in 14508 total energy or number of iterations. 14509 Levelshifting, if invoked, occurs when the 14510 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 14511 DIIS, if invoked, will attempt to extrapolate 14512 using up to (NFOCK): 10 stored Fock matrices. 14513 14514 Damping( 0%) Levelshifting(0.5) DIIS 14515 --------------- ------------------- --------------- 14516 dE on: start ASAP start 14517 dE off: 2 iters 30 iters 30 iters 14518 14519 14520 Screening Tolerance Information 14521 ------------------------------- 14522 Density screening/tol_rho: 1.00D-10 14523 AO Gaussian exp screening on grid/accAOfunc: 14 14524 CD Gaussian exp screening on grid/accCDfunc: 20 14525 XC Gaussian exp screening on grid/accXCfunc: 20 14526 Schwarz screening/accCoul: 1.00D-08 14527 14528 ================================== 14529 === Current Density Functional === 14530 ================================== 14531 14532 1.00000000 Hartree-Fock Exchange 14533 1.00000000 B97-1 Correlation (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) 14534 14535 Superposition of Atomic Density Guess 14536 ------------------------------------- 14537 14538 Sum of atomic energies: -526.71772032 14539 14540 Non-variational initial energy 14541 ------------------------------ 14542 14543 Total energy = -526.717720 14544 1-e energy = -727.986939 14545 2-e energy = 201.269218 14546 HOMO = -0.592639 14547 LUMO = 0.610043 14548 14549 Time after variat. SCF: 7.5 14550 Time prior to 1st pass: 7.5 14551 14552 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 14553 Record size in doubles = 12289 No. of grid_pts per rec = 3070 14554 Max. records in memory = 6 Max. recs in file = 253312716 14555 14556 14557 Memory utilization after 1st SCF pass: 14558 Heap Space remaining (MW): 13.03 13031073 14559 Stack Space remaining (MW): 13.11 13107002 14560 14561 convergence iter energy DeltaE RMS-Dens Diis-err time 14562 ---------------- ----- ----------------- --------- --------- --------- ------ 14563 d= 0,ls=0.0,diis 1 -527.6680752034 -5.28D+02 3.66D-03 3.55D-03 7.5 14564 d= 0,ls=0.0,diis 2 -527.6684618882 -3.87D-04 7.15D-04 2.30D-04 7.6 14565 d= 0,ls=0.0,diis 3 -527.6684835263 -2.16D-05 1.95D-05 1.52D-07 7.6 14566 d= 0,ls=0.0,diis 4 -527.6684835423 -1.60D-08 4.13D-06 3.95D-09 7.6 14567 14568 14569 Total DFT energy = -527.668483542298 14570 One electron energy = -728.412232725145 14571 Coulomb energy = 231.827770562738 14572 Exchange-Corr. energy = -31.084021379891 14573 Nuclear repulsion energy = 0.000000000000 14574 14575 Numeric. integr. density = 18.000000111995 14576 14577 Total iterative time = 0.1s 14578 14579 14580 14581 DFT Final Molecular Orbital Analysis 14582 ------------------------------------ 14583 14584 Vector 1 Occ=2.000000D+00 E=-1.186565D+02 14585 MO Center= 1.3D-18, 6.9D-19, -1.1D-18, r^2= 2.8D-03 14586 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14587 ----- ------------ --------------- ----- ------------ --------------- 14588 1 0.996321 1 Ar s 14589 14590 Vector 2 Occ=2.000000D+00 E=-1.236795D+01 14591 MO Center= 2.4D-17, -5.1D-17, 9.6D-17, r^2= 5.6D-02 14592 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14593 ----- ------------ --------------- ----- ------------ --------------- 14594 2 1.052587 1 Ar s 1 -0.313747 1 Ar s 14595 14596 Vector 3 Occ=2.000000D+00 E=-9.625231D+00 14597 MO Center= -6.0D-18, -9.5D-18, -6.3D-18, r^2= 4.9D-02 14598 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14599 ----- ------------ --------------- ----- ------------ --------------- 14600 5 0.826506 1 Ar px 6 0.457135 1 Ar py 14601 7 0.322463 1 Ar pz 14602 14603 Vector 4 Occ=2.000000D+00 E=-9.625231D+00 14604 MO Center= -1.6D-17, 6.4D-17, -2.4D-17, r^2= 4.9D-02 14605 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14606 ----- ------------ --------------- ----- ------------ --------------- 14607 6 0.880022 1 Ar py 5 -0.376433 1 Ar px 14608 7 -0.282713 1 Ar pz 14609 14610 Vector 5 Occ=2.000000D+00 E=-9.625231D+00 14611 MO Center= 2.8D-17, 2.7D-17, -7.5D-17, r^2= 4.9D-02 14612 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14613 ----- ------------ --------------- ----- ------------ --------------- 14614 7 0.901198 1 Ar pz 5 -0.413828 1 Ar px 14615 14616 Vector 6 Occ=2.000000D+00 E=-1.320461D+00 14617 MO Center= -9.1D-17, 9.2D-17, 4.3D-17, r^2= 6.6D-01 14618 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14619 ----- ------------ --------------- ----- ------------ --------------- 14620 3 0.636134 1 Ar s 4 0.457338 1 Ar s 14621 2 0.390522 1 Ar s 14622 14623 Vector 7 Occ=2.000000D+00 E=-6.332443D-01 14624 MO Center= 5.4D-17, -3.7D-17, -4.6D-18, r^2= 9.3D-01 14625 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14626 ----- ------------ --------------- ----- ------------ --------------- 14627 8 0.790483 1 Ar px 11 0.319111 1 Ar px 14628 5 -0.304730 1 Ar px 10 -0.177728 1 Ar pz 14629 14630 Vector 8 Occ=2.000000D+00 E=-6.332443D-01 14631 MO Center= -1.5D-17, -2.3D-17, -1.0D-16, r^2= 9.3D-01 14632 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14633 ----- ------------ --------------- ----- ------------ --------------- 14634 9 0.740754 1 Ar py 10 -0.346321 1 Ar pz 14635 12 0.299035 1 Ar py 6 -0.285559 1 Ar py 14636 14637 Vector 9 Occ=2.000000D+00 E=-6.332443D-01 14638 MO Center= 1.6D-17, -4.0D-17, 9.3D-18, r^2= 9.3D-01 14639 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14640 ----- ------------ --------------- ----- ------------ --------------- 14641 10 0.719710 1 Ar pz 9 0.328230 1 Ar py 14642 13 0.290540 1 Ar pz 7 -0.277447 1 Ar pz 14643 8 0.209261 1 Ar px 14644 14645 Vector 10 Occ=0.000000D+00 E= 5.790679D-01 14646 MO Center= -2.6D-16, 4.5D-17, 4.0D-17, r^2= 2.5D+00 14647 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14648 ----- ------------ --------------- ----- ------------ --------------- 14649 11 1.201644 1 Ar px 8 -1.051110 1 Ar px 14650 5 0.291232 1 Ar px 12 -0.161433 1 Ar py 14651 14652 Vector 11 Occ=0.000000D+00 E= 5.790679D-01 14653 MO Center= -3.3D-17, 1.6D-16, -5.1D-17, r^2= 2.5D+00 14654 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14655 ----- ------------ --------------- ----- ------------ --------------- 14656 12 1.194012 1 Ar py 9 -1.044433 1 Ar py 14657 6 0.289382 1 Ar py 11 0.161171 1 Ar px 14658 14659 Vector 12 Occ=0.000000D+00 E= 5.790679D-01 14660 MO Center= -4.0D-17, -1.0D-17, 6.1D-17, r^2= 2.5D+00 14661 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14662 ----- ------------ --------------- ----- ------------ --------------- 14663 13 1.204821 1 Ar pz 10 -1.053889 1 Ar pz 14664 7 0.292002 1 Ar pz 14665 14666 Vector 13 Occ=0.000000D+00 E= 6.941897D-01 14667 MO Center= 1.9D-16, -1.7D-16, -5.2D-17, r^2= 1.7D+00 14668 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14669 ----- ------------ --------------- ----- ------------ --------------- 14670 4 1.967648 1 Ar s 3 -1.283072 1 Ar s 14671 14 -0.283146 1 Ar dxx 17 -0.283146 1 Ar dyy 14672 19 -0.283146 1 Ar dzz 14673 14674 Vector 14 Occ=0.000000D+00 E= 1.172277D+00 14675 MO Center= 3.9D-17, -1.3D-16, -3.8D-17, r^2= 5.8D-01 14676 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14677 ----- ------------ --------------- ----- ------------ --------------- 14678 19 0.967128 1 Ar dzz 17 -0.696716 1 Ar dyy 14679 14 -0.270412 1 Ar dxx 14680 14681 Vector 15 Occ=0.000000D+00 E= 1.172277D+00 14682 MO Center= -1.7D-17, -1.7D-16, 4.5D-17, r^2= 5.8D-01 14683 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14684 ----- ------------ --------------- ----- ------------ --------------- 14685 14 0.952879 1 Ar dxx 17 -0.702891 1 Ar dyy 14686 19 -0.249988 1 Ar dzz 18 0.233270 1 Ar dyz 14687 14688 Vector 16 Occ=0.000000D+00 E= 1.172277D+00 14689 MO Center= 6.3D-17, -3.0D-17, 3.7D-17, r^2= 5.8D-01 14690 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14691 ----- ------------ --------------- ----- ------------ --------------- 14692 18 1.330773 1 Ar dyz 15 1.048704 1 Ar dxy 14693 16 0.233814 1 Ar dxz 14694 14695 Vector 17 Occ=0.000000D+00 E= 1.172277D+00 14696 MO Center= 4.5D-17, 1.7D-17, -5.1D-17, r^2= 5.8D-01 14697 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14698 ----- ------------ --------------- ----- ------------ --------------- 14699 16 1.672862 1 Ar dxz 15 -0.438959 1 Ar dxy 14700 14701 Vector 18 Occ=0.000000D+00 E= 1.172277D+00 14702 MO Center= -2.1D-19, 9.7D-17, 5.6D-17, r^2= 5.8D-01 14703 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14704 ----- ------------ --------------- ----- ------------ --------------- 14705 15 1.299854 1 Ar dxy 18 -1.080594 1 Ar dyz 14706 16 0.374311 1 Ar dxz 14707 14708 Vector 19 Occ=0.000000D+00 E= 4.629855D+00 14709 MO Center= -1.2D-19, -1.4D-18, -4.1D-18, r^2= 6.4D-01 14710 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14711 ----- ------------ --------------- ----- ------------ --------------- 14712 3 3.845694 1 Ar s 14 -2.021263 1 Ar dxx 14713 17 -2.021263 1 Ar dyy 19 -2.021263 1 Ar dzz 14714 4 0.890201 1 Ar s 2 0.673485 1 Ar s 14715 1 -0.196216 1 Ar s 14716 14717 ----------------------- 14718 Performance information 14719 ----------------------- 14720 14721 Timer overhead = 5.00D-07 seconds/call 14722 14723 Nr. of calls CPU time (s) Wall time (s) GFlops 14724 --------------- ------------------- ------------------------------ ------------------- 14725Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 14726dft: 1-e 4 4 4 0.0 0.0 0.0 1.80E-4 1.81E-4 1.83E-4 4.57E-5 0.0 0.0 0.0 14727dft: gues 1 1 1 3.10E-2 3.20E-2 3.30E-2 3.33E-2 3.33E-2 3.34E-2 3.34E-2 0.0 0.0 0.0 14728dft: xc 4 4 4 0.11 0.11 0.11 0.11 0.11 0.11 2.85E-2 0.0 0.0 0.0 14729dft:xcrho 36 38 40 9.00E-3 1.10E-2 1.60E-2 1.09E-2 1.16E-2 1.22E-2 3.04E-4 0.0 0.0 0.0 14730dft:tabcd 36 38 40 1.50E-2 1.60E-2 1.80E-2 1.56E-2 1.60E-2 1.68E-2 4.19E-4 0.0 0.0 0.0 14731dft:ebf 36 38 40 1.00E-2 1.45E-2 1.70E-2 1.37E-2 1.49E-2 1.69E-2 4.23E-4 0.0 0.0 0.0 14732dft:excf 36 38 40 1.10E-2 1.22E-2 1.40E-2 1.23E-2 1.28E-2 1.33E-2 3.32E-4 0.0 0.0 0.0 14733dft:diag 5 5 5 9.99E-4 1.00E-3 1.00E-3 3.35E-4 3.36E-4 3.37E-4 6.74E-5 0.0 0.0 0.0 14734dft:vcoul 4 4 4 0.0 0.0 0.0 2.79E-5 2.94E-5 3.19E-5 7.99E-6 0.0 0.0 0.0 14735dft:bld12 4 4 4 0.0 0.0 0.0 4.01E-4 4.01E-4 4.02E-4 1.00E-4 0.0 0.0 0.0 14736dft:diis 4 4 4 0.0 0.0 0.0 1.43E-3 1.43E-3 1.43E-3 3.57E-4 0.0 0.0 0.0 14737dft:fockb 4 4 4 0.11 0.11 0.11 0.11 0.11 0.11 2.86E-2 0.0 0.0 0.0 14738dft:dgemm 33 33 33 0.0 0.0 0.0 8.80E-4 9.13E-4 9.25E-4 2.80E-5 0.0 0.0 0.0 14739dft:scfen 1 1 1 1.00E-3 1.75E-3 3.00E-3 3.51E-3 3.51E-3 3.51E-3 3.51E-3 0.0 0.0 0.0 14740dft:scf 1 1 1 0.15 0.15 0.15 0.16 0.16 0.16 0.16 0.0 0.0 0.0 14741dft:total 1 1 1 0.16 0.16 0.16 0.17 0.17 0.17 0.17 0.0 0.0 0.0 14742 14743 The average no. of pstat calls per process was 2.18D+02 14744 with a timing overhead of 1.09D-04s 14745 14746 14747 Task times cpu: 0.2s wall: 0.2s 14748 14749 14750 NWChem Input Module 14751 ------------------- 14752 14753 14754 14755 NWChem DFT Module 14756 ----------------- 14757 14758 14759 14760 14761 Summary of "ao basis" -> "ao basis" (cartesian) 14762 ------------------------------------------------------------------------------ 14763 Tag Description Shells Functions and Types 14764 ---------------- ------------------------------ ------ --------------------- 14765 Ar user specified 8 19 4s3p1d 14766 14767 14768 Caching 1-el integrals 14769 14770 General Information 14771 ------------------- 14772 SCF calculation type: DFT 14773 Wavefunction type: closed shell. 14774 No. of atoms : 1 14775 No. of electrons : 18 14776 Alpha electrons : 9 14777 Beta electrons : 9 14778 Charge : 0 14779 Spin multiplicity: 1 14780 Use of symmetry is: off; symmetry adaption is: off 14781 Maximum number of iterations: 30 14782 AO basis - number of functions: 19 14783 number of shells: 8 14784 Convergence on energy requested: 1.00D-06 14785 Convergence on density requested: 1.00D-05 14786 Convergence on gradient requested: 5.00D-04 14787 14788 XC Information 14789 -------------- 14790 Slater Exchange Functional 1.000 local 14791 VWN V Correlation Functional 1.000 local 14792 14793 Grid Information 14794 ---------------- 14795 Grid used for XC integration: medium 14796 Radial quadrature: Mura-Knowles 14797 Angular quadrature: Lebedev. 14798 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 14799 --- ---------- --------- --------- --------- 14800 Ar 1.00 88 4.0 590 14801 Grid pruning is: on 14802 Number of quadrature shells: 88 14803 Spatial weights used: Erf1 14804 14805 Convergence Information 14806 ----------------------- 14807 Convergence aids based upon iterative change in 14808 total energy or number of iterations. 14809 Levelshifting, if invoked, occurs when the 14810 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 14811 DIIS, if invoked, will attempt to extrapolate 14812 using up to (NFOCK): 10 stored Fock matrices. 14813 14814 Damping( 0%) Levelshifting(0.5) DIIS 14815 --------------- ------------------- --------------- 14816 dE on: start ASAP start 14817 dE off: 2 iters 30 iters 30 iters 14818 14819 14820 Screening Tolerance Information 14821 ------------------------------- 14822 Density screening/tol_rho: 1.00D-10 14823 AO Gaussian exp screening on grid/accAOfunc: 14 14824 CD Gaussian exp screening on grid/accCDfunc: 20 14825 XC Gaussian exp screening on grid/accXCfunc: 20 14826 Schwarz screening/accCoul: 1.00D-08 14827 14828 ================================== 14829 === Current Density Functional === 14830 ================================== 14831 14832 1.00000000 Hartree-Fock Exchange 14833 1.00000000 LYP Correlation (C Lee, W Yang, RG Parr, Phys.Rev.B 37, 785 (1988) doi:10.1103/PhysRevB.37.785) 14834 14835 Superposition of Atomic Density Guess 14836 ------------------------------------- 14837 14838 Sum of atomic energies: -526.71772032 14839 14840 Non-variational initial energy 14841 ------------------------------ 14842 14843 Total energy = -526.717720 14844 1-e energy = -727.986939 14845 2-e energy = 201.269218 14846 HOMO = -0.592639 14847 LUMO = 0.610043 14848 14849 Time after variat. SCF: 7.7 14850 Time prior to 1st pass: 7.7 14851 14852 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 14853 Record size in doubles = 12289 No. of grid_pts per rec = 3070 14854 Max. records in memory = 6 Max. recs in file = 253312716 14855 14856 14857 Memory utilization after 1st SCF pass: 14858 Heap Space remaining (MW): 13.03 13031073 14859 Stack Space remaining (MW): 13.11 13107002 14860 14861 convergence iter energy DeltaE RMS-Dens Diis-err time 14862 ---------------- ----- ----------------- --------- --------- --------- ------ 14863 d= 0,ls=0.0,diis 1 -527.4740720259 -5.27D+02 2.51D-03 1.86D-03 7.7 14864 d= 0,ls=0.0,diis 2 -527.4742568771 -1.85D-04 5.31D-04 1.15D-04 7.7 14865 d= 0,ls=0.0,diis 3 -527.4742684761 -1.16D-05 2.00D-05 2.41D-07 7.7 14866 d= 0,ls=0.0,diis 4 -527.4742684958 -1.97D-08 1.73D-06 1.06D-09 7.8 14867 14868 14869 Total DFT energy = -527.474268495845 14870 One electron energy = -728.310120677171 14871 Coulomb energy = 231.717441189431 14872 Exchange-Corr. energy = -30.881589008104 14873 Nuclear repulsion energy = 0.000000000000 14874 14875 Numeric. integr. density = 18.000000113828 14876 14877 Total iterative time = 0.1s 14878 14879 14880 14881 DFT Final Molecular Orbital Analysis 14882 ------------------------------------ 14883 14884 Vector 1 Occ=2.000000D+00 E=-1.186404D+02 14885 MO Center= 1.2D-19, 6.5D-19, -5.3D-18, r^2= 2.8D-03 14886 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14887 ----- ------------ --------------- ----- ------------ --------------- 14888 1 0.996326 1 Ar s 14889 14890 Vector 2 Occ=2.000000D+00 E=-1.235331D+01 14891 MO Center= 4.2D-17, 5.3D-18, 1.6D-16, r^2= 5.6D-02 14892 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14893 ----- ------------ --------------- ----- ------------ --------------- 14894 2 1.052533 1 Ar s 1 -0.313719 1 Ar s 14895 14896 Vector 3 Occ=2.000000D+00 E=-9.609121D+00 14897 MO Center= -5.3D-17, -6.6D-18, -1.0D-17, r^2= 4.9D-02 14898 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14899 ----- ------------ --------------- ----- ------------ --------------- 14900 5 0.888227 1 Ar px 6 0.453496 1 Ar py 14901 14902 Vector 4 Occ=2.000000D+00 E=-9.609121D+00 14903 MO Center= 8.5D-18, -2.0D-17, -1.3D-16, r^2= 4.9D-02 14904 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14905 ----- ------------ --------------- ----- ------------ --------------- 14906 7 0.975140 1 Ar pz 6 0.202556 1 Ar py 14907 14908 Vector 5 Occ=2.000000D+00 E=-9.609121D+00 14909 MO Center= -3.0D-17, 2.1D-17, -1.6D-17, r^2= 4.9D-02 14910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14911 ----- ------------ --------------- ----- ------------ --------------- 14912 6 0.865593 1 Ar py 5 -0.450534 1 Ar px 14913 7 -0.209061 1 Ar pz 14914 14915 Vector 6 Occ=2.000000D+00 E=-1.312521D+00 14916 MO Center= 8.7D-17, 3.2D-17, -1.2D-18, r^2= 6.6D-01 14917 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14918 ----- ------------ --------------- ----- ------------ --------------- 14919 3 0.634504 1 Ar s 4 0.456620 1 Ar s 14920 2 0.390268 1 Ar s 14921 14922 Vector 7 Occ=2.000000D+00 E=-6.254391D-01 14923 MO Center= -1.2D-16, 2.4D-18, -6.4D-17, r^2= 9.3D-01 14924 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14925 ----- ------------ --------------- ----- ------------ --------------- 14926 9 0.686801 1 Ar py 8 0.432077 1 Ar px 14927 12 0.280338 1 Ar py 6 -0.265081 1 Ar py 14928 11 0.176365 1 Ar px 5 -0.166766 1 Ar px 14929 14930 Vector 8 Occ=2.000000D+00 E=-6.254391D-01 14931 MO Center= -7.1D-17, 1.0D-16, -9.4D-17, r^2= 9.3D-01 14932 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14933 ----- ------------ --------------- ----- ------------ --------------- 14934 10 0.592477 1 Ar pz 8 0.504937 1 Ar px 14935 9 -0.244222 1 Ar py 13 0.241837 1 Ar pz 14936 7 -0.228675 1 Ar pz 11 0.206105 1 Ar px 14937 5 -0.194888 1 Ar px 14938 14939 Vector 9 Occ=2.000000D+00 E=-6.254391D-01 14940 MO Center= -4.1D-17, 6.2D-17, 3.4D-17, r^2= 9.3D-01 14941 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14942 ----- ------------ --------------- ----- ------------ --------------- 14943 10 0.554398 1 Ar pz 8 -0.473268 1 Ar px 14944 9 0.366462 1 Ar py 13 0.226294 1 Ar pz 14945 7 -0.213978 1 Ar pz 11 -0.193178 1 Ar px 14946 5 0.182664 1 Ar px 14947 14948 Vector 10 Occ=0.000000D+00 E= 5.796818D-01 14949 MO Center= 1.6D-16, -1.2D-17, 2.2D-16, r^2= 2.5D+00 14950 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14951 ----- ------------ --------------- ----- ------------ --------------- 14952 13 0.936559 1 Ar pz 10 -0.821142 1 Ar pz 14953 11 0.767078 1 Ar px 8 -0.672547 1 Ar px 14954 7 0.227735 1 Ar pz 5 0.186524 1 Ar px 14955 14956 Vector 11 Occ=0.000000D+00 E= 5.796818D-01 14957 MO Center= 6.1D-17, -9.5D-17, -5.3D-17, r^2= 2.5D+00 14958 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14959 ----- ------------ --------------- ----- ------------ --------------- 14960 11 0.915340 1 Ar px 8 -0.802538 1 Ar px 14961 13 -0.732694 1 Ar pz 10 0.642401 1 Ar pz 14962 12 -0.305898 1 Ar py 9 0.268200 1 Ar py 14963 5 0.222575 1 Ar px 7 -0.178163 1 Ar pz 14964 14965 Vector 12 Occ=0.000000D+00 E= 5.796818D-01 14966 MO Center= -1.2D-16, -4.8D-16, -6.9D-17, r^2= 2.5D+00 14967 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14968 ----- ------------ --------------- ----- ------------ --------------- 14969 12 1.171314 1 Ar py 9 -1.026968 1 Ar py 14970 6 0.284819 1 Ar py 13 -0.232976 1 Ar pz 14971 10 0.204266 1 Ar pz 11 0.204953 1 Ar px 14972 8 -0.179696 1 Ar px 14973 14974 Vector 13 Occ=0.000000D+00 E= 7.010789D-01 14975 MO Center= -2.0D-16, 5.1D-16, -2.7D-16, r^2= 1.7D+00 14976 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14977 ----- ------------ --------------- ----- ------------ --------------- 14978 4 1.968491 1 Ar s 3 -1.279629 1 Ar s 14979 14 -0.284904 1 Ar dxx 17 -0.284904 1 Ar dyy 14980 19 -0.284904 1 Ar dzz 14981 14982 Vector 14 Occ=0.000000D+00 E= 1.179085D+00 14983 MO Center= 7.0D-18, -1.2D-16, -8.2D-17, r^2= 5.8D-01 14984 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14985 ----- ------------ --------------- ----- ------------ --------------- 14986 17 0.997766 1 Ar dyy 14 -0.548283 1 Ar dxx 14987 19 -0.449483 1 Ar dzz 14988 14989 Vector 15 Occ=0.000000D+00 E= 1.179085D+00 14990 MO Center= 6.3D-17, -1.7D-18, -2.1D-17, r^2= 5.8D-01 14991 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14992 ----- ------------ --------------- ----- ------------ --------------- 14993 19 -0.892211 1 Ar dzz 14 0.834872 1 Ar dxx 14994 14995 Vector 16 Occ=0.000000D+00 E= 1.179085D+00 14996 MO Center= 3.2D-17, 9.1D-17, 3.8D-17, r^2= 5.8D-01 14997 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14998 ----- ------------ --------------- ----- ------------ --------------- 14999 15 1.285371 1 Ar dxy 18 1.138601 1 Ar dyz 15000 16 0.217112 1 Ar dxz 15001 15002 Vector 17 Occ=0.000000D+00 E= 1.179085D+00 15003 MO Center= 2.0D-17, -4.1D-20, 3.9D-17, r^2= 5.8D-01 15004 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15005 ----- ------------ --------------- ----- ------------ --------------- 15006 16 1.472765 1 Ar dxz 18 -0.789539 1 Ar dyz 15007 15 0.449232 1 Ar dxy 15008 15009 Vector 18 Occ=0.000000D+00 E= 1.179085D+00 15010 MO Center= -6.9D-17, 1.1D-16, 1.2D-17, r^2= 5.8D-01 15011 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15012 ----- ------------ --------------- ----- ------------ --------------- 15013 15 1.068314 1 Ar dxy 18 -1.037738 1 Ar dyz 15014 16 -0.883690 1 Ar dxz 15015 15016 Vector 19 Occ=0.000000D+00 E= 4.646301D+00 15017 MO Center= 6.3D-18, 5.4D-18, -6.4D-18, r^2= 6.3D-01 15018 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15019 ----- ------------ --------------- ----- ------------ --------------- 15020 3 3.847113 1 Ar s 14 -2.021013 1 Ar dxx 15021 17 -2.021013 1 Ar dyy 19 -2.021013 1 Ar dzz 15022 4 0.888704 1 Ar s 2 0.673708 1 Ar s 15023 1 -0.196344 1 Ar s 15024 15025 ----------------------- 15026 Performance information 15027 ----------------------- 15028 15029 Timer overhead = 5.00D-07 seconds/call 15030 15031 Nr. of calls CPU time (s) Wall time (s) GFlops 15032 --------------- ------------------- ------------------------------ ------------------- 15033Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 15034dft: 1-e 4 4 4 0.0 0.0 0.0 1.82E-4 1.83E-4 1.83E-4 4.57E-5 0.0 0.0 0.0 15035dft: gues 1 1 1 3.10E-2 3.22E-2 3.30E-2 3.33E-2 3.33E-2 3.34E-2 3.34E-2 0.0 0.0 0.0 15036dft: xc 4 4 4 0.10 0.11 0.11 0.11 0.11 0.11 2.69E-2 0.0 0.0 0.0 15037dft:xcrho 32 38 40 1.30E-2 1.47E-2 1.70E-2 1.15E-2 1.20E-2 1.25E-2 3.12E-4 0.0 0.0 0.0 15038dft:tabcd 32 38 40 1.40E-2 1.60E-2 1.90E-2 1.56E-2 1.63E-2 1.73E-2 4.33E-4 0.0 0.0 0.0 15039dft:ebf 32 38 40 1.00E-2 1.30E-2 1.40E-2 1.36E-2 1.49E-2 1.71E-2 4.28E-4 0.0 0.0 0.0 15040dft:excf 32 38 40 2.00E-3 4.25E-3 7.00E-3 5.16E-3 5.42E-3 5.63E-3 1.41E-4 0.0 0.0 0.0 15041dft:diag 5 5 5 0.0 0.0 0.0 3.31E-4 3.32E-4 3.34E-4 6.68E-5 0.0 0.0 0.0 15042dft:vcoul 4 4 4 0.0 0.0 0.0 3.08E-5 3.14E-5 3.22E-5 8.05E-6 0.0 0.0 0.0 15043dft:bld12 4 4 4 0.0 0.0 0.0 4.04E-4 4.05E-4 4.06E-4 1.02E-4 0.0 0.0 0.0 15044dft:diis 4 4 4 3.00E-3 3.25E-3 4.00E-3 1.45E-3 1.45E-3 1.45E-3 3.63E-4 0.0 0.0 0.0 15045dft:fockb 4 4 4 0.10 0.11 0.11 0.11 0.11 0.11 2.70E-2 0.0 0.0 0.0 15046dft:dgemm 33 33 33 0.0 0.0 0.0 8.87E-4 9.20E-4 9.32E-4 2.83E-5 0.0 0.0 0.0 15047dft:scfen 1 1 1 3.00E-3 3.25E-3 4.00E-3 3.66E-3 3.66E-3 3.66E-3 3.66E-3 0.0 0.0 0.0 15048dft:scf 1 1 1 0.14 0.14 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 15049dft:total 1 1 1 0.15 0.16 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 15050 15051 The average no. of pstat calls per process was 2.18D+02 15052 with a timing overhead of 1.09D-04s 15053 15054 15055 Task times cpu: 0.2s wall: 0.2s 15056 15057 15058 NWChem Input Module 15059 ------------------- 15060 15061 15062 15063 NWChem DFT Module 15064 ----------------- 15065 15066 15067 15068 15069 Summary of "ao basis" -> "ao basis" (cartesian) 15070 ------------------------------------------------------------------------------ 15071 Tag Description Shells Functions and Types 15072 ---------------- ------------------------------ ------ --------------------- 15073 Ar user specified 8 19 4s3p1d 15074 15075 15076 Caching 1-el integrals 15077 15078 General Information 15079 ------------------- 15080 SCF calculation type: DFT 15081 Wavefunction type: closed shell. 15082 No. of atoms : 1 15083 No. of electrons : 18 15084 Alpha electrons : 9 15085 Beta electrons : 9 15086 Charge : 0 15087 Spin multiplicity: 1 15088 Use of symmetry is: off; symmetry adaption is: off 15089 Maximum number of iterations: 30 15090 AO basis - number of functions: 19 15091 number of shells: 8 15092 Convergence on energy requested: 1.00D-06 15093 Convergence on density requested: 1.00D-05 15094 Convergence on gradient requested: 5.00D-04 15095 15096 XC Information 15097 -------------- 15098 Slater Exchange Functional 1.000 local 15099 VWN V Correlation Functional 1.000 local 15100 15101 Grid Information 15102 ---------------- 15103 Grid used for XC integration: medium 15104 Radial quadrature: Mura-Knowles 15105 Angular quadrature: Lebedev. 15106 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 15107 --- ---------- --------- --------- --------- 15108 Ar 1.00 88 4.0 590 15109 Grid pruning is: on 15110 Number of quadrature shells: 88 15111 Spatial weights used: Erf1 15112 15113 Convergence Information 15114 ----------------------- 15115 Convergence aids based upon iterative change in 15116 total energy or number of iterations. 15117 Levelshifting, if invoked, occurs when the 15118 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 15119 DIIS, if invoked, will attempt to extrapolate 15120 using up to (NFOCK): 10 stored Fock matrices. 15121 15122 Damping( 0%) Levelshifting(0.5) DIIS 15123 --------------- ------------------- --------------- 15124 dE on: start ASAP start 15125 dE off: 2 iters 30 iters 30 iters 15126 15127 15128 Screening Tolerance Information 15129 ------------------------------- 15130 Density screening/tol_rho: 1.00D-10 15131 AO Gaussian exp screening on grid/accAOfunc: 14 15132 CD Gaussian exp screening on grid/accCDfunc: 20 15133 XC Gaussian exp screening on grid/accXCfunc: 20 15134 Schwarz screening/accCoul: 1.00D-08 15135 15136 ================================== 15137 === Current Density Functional === 15138 ================================== 15139 15140 1.00000000 Hartree-Fock Exchange 15141 1.00000000 Perdew81 Correlation (JP Perdew, A Zunger, Phys.Rev. B 23, 5048 (1981) doi:10.1103/PhysRevB.23.5048) 15142 15143 Superposition of Atomic Density Guess 15144 ------------------------------------- 15145 15146 Sum of atomic energies: -526.71772032 15147 15148 Non-variational initial energy 15149 ------------------------------ 15150 15151 Total energy = -526.717720 15152 1-e energy = -727.986939 15153 2-e energy = 201.269218 15154 HOMO = -0.592639 15155 LUMO = 0.610043 15156 15157 Time after variat. SCF: 7.8 15158 Time prior to 1st pass: 7.8 15159 15160 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 15161 Record size in doubles = 12289 No. of grid_pts per rec = 3070 15162 Max. records in memory = 6 Max. recs in file = 253312716 15163 15164 15165 Memory utilization after 1st SCF pass: 15166 Heap Space remaining (MW): 13.03 13031073 15167 Stack Space remaining (MW): 13.11 13107002 15168 15169 convergence iter energy DeltaE RMS-Dens Diis-err time 15170 ---------------- ----- ----------------- --------- --------- --------- ------ 15171 d= 0,ls=0.0,diis 1 -528.1440853495 -5.28D+02 4.50D-03 6.44D-03 7.8 15172 d= 0,ls=0.0,diis 2 -528.1447131344 -6.28D-04 9.30D-04 3.73D-04 7.9 15173 d= 0,ls=0.0,diis 3 -528.1447469272 -3.38D-05 4.24D-05 7.23D-07 7.9 15174 d= 0,ls=0.0,diis 4 -528.1447469871 -6.00D-08 4.72D-06 5.87D-09 7.9 15175 15176 15177 Total DFT energy = -528.144746987148 15178 One electron energy = -728.496523352192 15179 Coulomb energy = 231.920246556215 15180 Exchange-Corr. energy = -31.568470191171 15181 Nuclear repulsion energy = 0.000000000000 15182 15183 Numeric. integr. density = 18.000000110625 15184 15185 Total iterative time = 0.1s 15186 15187 15188 15189 DFT Final Molecular Orbital Analysis 15190 ------------------------------------ 15191 15192 Vector 1 Occ=2.000000D+00 E=-1.186946D+02 15193 MO Center= -1.8D-18, 2.4D-18, 2.2D-19, r^2= 2.8D-03 15194 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15195 ----- ------------ --------------- ----- ------------ --------------- 15196 1 0.996346 1 Ar s 15197 15198 Vector 2 Occ=2.000000D+00 E=-1.238263D+01 15199 MO Center= 1.4D-17, 1.5D-17, -2.7D-17, r^2= 5.6D-02 15200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15201 ----- ------------ --------------- ----- ------------ --------------- 15202 2 1.053010 1 Ar s 1 -0.313830 1 Ar s 15203 15204 Vector 3 Occ=2.000000D+00 E=-9.638850D+00 15205 MO Center= 1.3D-17, 1.1D-17, 4.8D-17, r^2= 4.9D-02 15206 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15207 ----- ------------ --------------- ----- ------------ --------------- 15208 7 0.921627 1 Ar pz 6 0.336014 1 Ar py 15209 5 0.184671 1 Ar px 15210 15211 Vector 4 Occ=2.000000D+00 E=-9.638850D+00 15212 MO Center= -1.3D-18, -1.2D-17, -1.5D-17, r^2= 4.9D-02 15213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15214 ----- ------------ --------------- ----- ------------ --------------- 15215 6 0.888344 1 Ar py 7 -0.375464 1 Ar pz 15216 5 0.257441 1 Ar px 15217 15218 Vector 5 Occ=2.000000D+00 E=-9.638850D+00 15219 MO Center= -1.8D-17, -8.5D-18, -1.2D-17, r^2= 4.9D-02 15220 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15221 ----- ------------ --------------- ----- ------------ --------------- 15222 5 0.946586 1 Ar px 6 -0.307155 1 Ar py 15223 15224 Vector 6 Occ=2.000000D+00 E=-1.332435D+00 15225 MO Center= 1.3D-16, -2.0D-16, -1.7D-17, r^2= 6.6D-01 15226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15227 ----- ------------ --------------- ----- ------------ --------------- 15228 3 0.633376 1 Ar s 4 0.454404 1 Ar s 15229 2 0.389445 1 Ar s 15230 15231 Vector 7 Occ=2.000000D+00 E=-6.446745D-01 15232 MO Center= -1.7D-17, 5.1D-17, 1.6D-17, r^2= 9.2D-01 15233 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15234 ----- ------------ --------------- ----- ------------ --------------- 15235 9 0.589001 1 Ar py 8 0.570444 1 Ar px 15236 12 0.235811 1 Ar py 11 0.228381 1 Ar px 15237 6 -0.226708 1 Ar py 5 -0.219565 1 Ar px 15238 15239 Vector 8 Occ=2.000000D+00 E=-6.446745D-01 15240 MO Center= -1.2D-16, -1.1D-17, 8.6D-17, r^2= 9.2D-01 15241 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15242 ----- ------------ --------------- ----- ------------ --------------- 15243 10 0.649888 1 Ar pz 8 -0.363905 1 Ar px 15244 9 0.342960 1 Ar py 13 0.260187 1 Ar pz 15245 7 -0.250143 1 Ar pz 15246 15247 Vector 9 Occ=2.000000D+00 E=-6.446745D-01 15248 MO Center= -7.4D-17, 7.1D-17, -8.0D-17, r^2= 9.2D-01 15249 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15250 ----- ------------ --------------- ----- ------------ --------------- 15251 10 0.499974 1 Ar pz 8 0.463217 1 Ar px 15252 9 -0.455915 1 Ar py 13 0.200168 1 Ar pz 15253 7 -0.192441 1 Ar pz 11 0.185452 1 Ar px 15254 12 -0.182529 1 Ar py 5 -0.178293 1 Ar px 15255 6 0.175482 1 Ar py 15256 15257 Vector 10 Occ=0.000000D+00 E= 5.694747D-01 15258 MO Center= -1.5D-16, -2.1D-16, 4.0D-17, r^2= 2.5D+00 15259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15260 ----- ------------ --------------- ----- ------------ --------------- 15261 12 1.094943 1 Ar py 9 -0.956112 1 Ar py 15262 11 0.521204 1 Ar px 8 -0.455119 1 Ar px 15263 6 0.264547 1 Ar py 15264 15265 Vector 11 Occ=0.000000D+00 E= 5.694747D-01 15266 MO Center= 5.9D-16, -2.7D-16, 3.3D-18, r^2= 2.5D+00 15267 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15268 ----- ------------ --------------- ----- ------------ --------------- 15269 11 1.083819 1 Ar px 8 -0.946398 1 Ar px 15270 12 -0.510937 1 Ar py 9 0.446154 1 Ar py 15271 5 0.261860 1 Ar px 13 -0.188852 1 Ar pz 15272 10 0.164907 1 Ar pz 15273 15274 Vector 12 Occ=0.000000D+00 E= 5.694747D-01 15275 MO Center= -2.0D-16, -1.6D-16, -7.5D-16, r^2= 2.5D+00 15276 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15277 ----- ------------ --------------- ----- ------------ --------------- 15278 13 1.197869 1 Ar pz 10 -1.045987 1 Ar pz 15279 7 0.289415 1 Ar pz 11 0.158327 1 Ar px 15280 15281 Vector 13 Occ=0.000000D+00 E= 6.870612D-01 15282 MO Center= -4.6D-16, 3.7D-16, 8.7D-16, r^2= 1.7D+00 15283 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15284 ----- ------------ --------------- ----- ------------ --------------- 15285 4 1.968700 1 Ar s 3 -1.279873 1 Ar s 15286 14 -0.284479 1 Ar dxx 17 -0.284479 1 Ar dyy 15287 19 -0.284479 1 Ar dzz 15288 15289 Vector 14 Occ=0.000000D+00 E= 1.159483D+00 15290 MO Center= 8.4D-17, 7.8D-17, -1.7D-17, r^2= 5.8D-01 15291 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15292 ----- ------------ --------------- ----- ------------ --------------- 15293 15 1.596856 1 Ar dxy 16 -0.581660 1 Ar dxz 15294 18 0.222115 1 Ar dyz 15295 15296 Vector 15 Occ=0.000000D+00 E= 1.159483D+00 15297 MO Center= 6.3D-18, 2.2D-17, 1.2D-17, r^2= 5.8D-01 15298 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15299 ----- ------------ --------------- ----- ------------ --------------- 15300 19 -0.894343 1 Ar dzz 17 0.824617 1 Ar dyy 15301 16 -0.151283 1 Ar dxz 15302 15303 Vector 16 Occ=0.000000D+00 E= 1.159483D+00 15304 MO Center= 3.8D-16, 8.3D-17, 1.5D-17, r^2= 5.8D-01 15305 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15306 ----- ------------ --------------- ----- ------------ --------------- 15307 16 1.590374 1 Ar dxz 15 0.567536 1 Ar dxy 15308 18 0.321777 1 Ar dyz 15309 15310 Vector 17 Occ=0.000000D+00 E= 1.159483D+00 15311 MO Center= -1.4D-16, 2.9D-17, -1.1D-17, r^2= 5.8D-01 15312 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15313 ----- ------------ --------------- ----- ------------ --------------- 15314 14 0.984350 1 Ar dxx 17 -0.539702 1 Ar dyy 15315 19 -0.444648 1 Ar dzz 16 0.243747 1 Ar dxz 15316 15 -0.155396 1 Ar dxy 15317 15318 Vector 18 Occ=0.000000D+00 E= 1.159483D+00 15319 MO Center= -1.2D-18, 2.0D-16, -1.1D-16, r^2= 5.8D-01 15320 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15321 ----- ------------ --------------- ----- ------------ --------------- 15322 18 1.685561 1 Ar dyz 15 -0.318653 1 Ar dxy 15323 16 -0.223789 1 Ar dxz 15324 15325 Vector 19 Occ=0.000000D+00 E= 4.630438D+00 15326 MO Center= 6.2D-18, 4.6D-18, -1.6D-18, r^2= 6.3D-01 15327 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15328 ----- ------------ --------------- ----- ------------ --------------- 15329 3 3.847185 1 Ar s 14 -2.021056 1 Ar dxx 15330 17 -2.021056 1 Ar dyy 19 -2.021056 1 Ar dzz 15331 4 0.889377 1 Ar s 2 0.673432 1 Ar s 15332 1 -0.196212 1 Ar s 15333 15334 ----------------------- 15335 Performance information 15336 ----------------------- 15337 15338 Timer overhead = 4.00D-07 seconds/call 15339 15340 Nr. of calls CPU time (s) Wall time (s) GFlops 15341 --------------- ------------------- ------------------------------ ------------------- 15342Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 15343dft: 1-e 4 4 4 0.0 0.0 0.0 1.79E-4 1.81E-4 1.84E-4 4.60E-5 0.0 0.0 0.0 15344dft: gues 1 1 1 3.10E-2 3.22E-2 3.30E-2 3.32E-2 3.32E-2 3.32E-2 3.32E-2 0.0 0.0 0.0 15345dft: xc 4 4 4 6.90E-2 7.10E-2 7.30E-2 7.26E-2 7.26E-2 7.26E-2 1.82E-2 0.0 0.0 0.0 15346dft:xcrho 32 38 44 5.00E-3 5.25E-3 6.00E-3 4.79E-3 4.97E-3 5.16E-3 1.17E-4 0.0 0.0 0.0 15347dft:tabcd 32 38 44 2.00E-3 2.75E-3 3.00E-3 3.40E-3 3.56E-3 3.67E-3 8.35E-5 0.0 0.0 0.0 15348dft:ebf 32 38 44 5.00E-3 6.50E-3 7.00E-3 4.48E-3 4.64E-3 4.86E-3 1.10E-4 0.0 0.0 0.0 15349dft:excf 32 38 44 1.00E-3 2.50E-3 4.00E-3 3.77E-3 3.91E-3 4.08E-3 9.28E-5 0.0 0.0 0.0 15350dft:diag 5 5 5 0.0 0.0 0.0 3.30E-4 3.31E-4 3.32E-4 6.65E-5 0.0 0.0 0.0 15351dft:vcoul 4 4 4 0.0 0.0 0.0 3.12E-5 3.18E-5 3.31E-5 8.29E-6 0.0 0.0 0.0 15352dft:bld12 4 4 4 0.0 7.50E-4 1.00E-3 3.93E-4 3.94E-4 3.96E-4 9.89E-5 0.0 0.0 0.0 15353dft:diis 4 4 4 1.00E-3 1.25E-3 2.00E-3 1.41E-3 1.41E-3 1.41E-3 3.53E-4 0.0 0.0 0.0 15354dft:fockb 4 4 4 6.90E-2 7.10E-2 7.30E-2 7.30E-2 7.30E-2 7.30E-2 1.83E-2 0.0 0.0 0.0 15355dft:dgemm 33 33 33 1.00E-3 1.25E-3 2.00E-3 8.76E-4 9.14E-4 9.30E-4 2.82E-5 0.0 0.0 0.0 15356dft:scfen 1 1 1 1.00E-3 2.25E-3 4.00E-3 3.67E-3 3.67E-3 3.67E-3 3.67E-3 0.0 0.0 0.0 15357dft:scf 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 15358dft:total 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 15359 15360 The average no. of pstat calls per process was 2.18D+02 15361 with a timing overhead of 8.72D-05s 15362 15363 15364 Task times cpu: 0.1s wall: 0.1s 15365 15366 15367 NWChem Input Module 15368 ------------------- 15369 15370 15371 15372 NWChem DFT Module 15373 ----------------- 15374 15375 15376 15377 15378 Summary of "ao basis" -> "ao basis" (cartesian) 15379 ------------------------------------------------------------------------------ 15380 Tag Description Shells Functions and Types 15381 ---------------- ------------------------------ ------ --------------------- 15382 Ar user specified 8 19 4s3p1d 15383 15384 15385 Caching 1-el integrals 15386 15387 General Information 15388 ------------------- 15389 SCF calculation type: DFT 15390 Wavefunction type: closed shell. 15391 No. of atoms : 1 15392 No. of electrons : 18 15393 Alpha electrons : 9 15394 Beta electrons : 9 15395 Charge : 0 15396 Spin multiplicity: 1 15397 Use of symmetry is: off; symmetry adaption is: off 15398 Maximum number of iterations: 30 15399 AO basis - number of functions: 19 15400 number of shells: 8 15401 Convergence on energy requested: 1.00D-06 15402 Convergence on density requested: 1.00D-05 15403 Convergence on gradient requested: 5.00D-04 15404 15405 XC Information 15406 -------------- 15407 Slater Exchange Functional 1.000 local 15408 VWN V Correlation Functional 1.000 local 15409 15410 Grid Information 15411 ---------------- 15412 Grid used for XC integration: medium 15413 Radial quadrature: Mura-Knowles 15414 Angular quadrature: Lebedev. 15415 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 15416 --- ---------- --------- --------- --------- 15417 Ar 1.00 88 4.0 590 15418 Grid pruning is: on 15419 Number of quadrature shells: 88 15420 Spatial weights used: Erf1 15421 15422 Convergence Information 15423 ----------------------- 15424 Convergence aids based upon iterative change in 15425 total energy or number of iterations. 15426 Levelshifting, if invoked, occurs when the 15427 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 15428 DIIS, if invoked, will attempt to extrapolate 15429 using up to (NFOCK): 10 stored Fock matrices. 15430 15431 Damping( 0%) Levelshifting(0.5) DIIS 15432 --------------- ------------------- --------------- 15433 dE on: start ASAP start 15434 dE off: 2 iters 30 iters 30 iters 15435 15436 15437 Screening Tolerance Information 15438 ------------------------------- 15439 Density screening/tol_rho: 1.00D-10 15440 AO Gaussian exp screening on grid/accAOfunc: 14 15441 CD Gaussian exp screening on grid/accCDfunc: 20 15442 XC Gaussian exp screening on grid/accXCfunc: 20 15443 Schwarz screening/accCoul: 1.00D-08 15444 15445 ================================== 15446 === Current Density Functional === 15447 ================================== 15448 15449 1.00000000 Hartree-Fock Exchange 15450 1.00000000 Perdew86 Correlation (JP Perdew, Phys.Rev. B 33, 8822 (1986) doi:10.1103/PhysRevB.33.8822) 15451 15452 Superposition of Atomic Density Guess 15453 ------------------------------------- 15454 15455 Sum of atomic energies: -526.71772032 15456 15457 Non-variational initial energy 15458 ------------------------------ 15459 15460 Total energy = -526.717720 15461 1-e energy = -727.986939 15462 2-e energy = 201.269218 15463 HOMO = -0.592639 15464 LUMO = 0.610043 15465 15466 Time after variat. SCF: 8.0 15467 Time prior to 1st pass: 8.0 15468 15469 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 15470 Record size in doubles = 12289 No. of grid_pts per rec = 3070 15471 Max. records in memory = 6 Max. recs in file = 253312716 15472 15473 15474 Memory utilization after 1st SCF pass: 15475 Heap Space remaining (MW): 13.03 13031073 15476 Stack Space remaining (MW): 13.11 13107002 15477 15478 convergence iter energy DeltaE RMS-Dens Diis-err time 15479 ---------------- ----- ----------------- --------- --------- --------- ------ 15480 d= 0,ls=0.0,diis 1 -527.5220310068 -5.28D+02 2.85D-03 4.27D-03 8.0 15481 d= 0,ls=0.0,diis 2 -527.5223197906 -2.89D-04 6.17D-04 1.49D-04 8.0 15482 d= 0,ls=0.0,diis 3 -527.5223316579 -1.19D-05 6.32D-05 1.60D-06 8.0 15483 d= 0,ls=0.0,diis 4 -527.5223318453 -1.87D-07 7.19D-06 1.32D-08 8.1 15484 15485 15486 Total DFT energy = -527.522331845259 15487 One electron energy = -728.346161982665 15488 Coulomb energy = 231.758036207721 15489 Exchange-Corr. energy = -30.934206070315 15490 Nuclear repulsion energy = 0.000000000000 15491 15492 Numeric. integr. density = 18.000000112822 15493 15494 Total iterative time = 0.1s 15495 15496 15497 15498 DFT Final Molecular Orbital Analysis 15499 ------------------------------------ 15500 15501 Vector 1 Occ=2.000000D+00 E=-1.186320D+02 15502 MO Center= 4.9D-21, -2.3D-18, -6.3D-19, r^2= 2.8D-03 15503 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15504 ----- ------------ --------------- ----- ------------ --------------- 15505 1 0.996351 1 Ar s 15506 15507 Vector 2 Occ=2.000000D+00 E=-1.236431D+01 15508 MO Center= -2.1D-17, -3.4D-17, 6.6D-18, r^2= 5.6D-02 15509 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15510 ----- ------------ --------------- ----- ------------ --------------- 15511 2 1.053116 1 Ar s 1 -0.313857 1 Ar s 15512 15513 Vector 3 Occ=2.000000D+00 E=-9.611092D+00 15514 MO Center= 4.5D-17, 4.3D-17, 5.4D-17, r^2= 4.9D-02 15515 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15516 ----- ------------ --------------- ----- ------------ --------------- 15517 5 0.671378 1 Ar px 6 0.528867 1 Ar py 15518 7 0.515398 1 Ar pz 15519 15520 Vector 4 Occ=2.000000D+00 E=-9.611092D+00 15521 MO Center= 2.4D-17, 2.1D-17, -4.1D-18, r^2= 4.9D-02 15522 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15523 ----- ------------ --------------- ----- ------------ --------------- 15524 7 0.745532 1 Ar pz 6 -0.661547 1 Ar py 15525 15526 Vector 5 Occ=2.000000D+00 E=-9.611092D+00 15527 MO Center= 7.2D-18, 2.6D-17, -1.6D-17, r^2= 4.9D-02 15528 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15529 ----- ------------ --------------- ----- ------------ --------------- 15530 5 0.736691 1 Ar px 6 -0.527958 1 Ar py 15531 7 -0.417888 1 Ar pz 15532 15533 Vector 6 Occ=2.000000D+00 E=-1.323549D+00 15534 MO Center= 6.6D-17, 1.7D-16, -1.9D-17, r^2= 6.6D-01 15535 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15536 ----- ------------ --------------- ----- ------------ --------------- 15537 3 0.628100 1 Ar s 4 0.457632 1 Ar s 15538 2 0.388944 1 Ar s 15539 15540 Vector 7 Occ=2.000000D+00 E=-6.358827D-01 15541 MO Center= -1.4D-17, 4.3D-17, -4.2D-17, r^2= 9.3D-01 15542 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15543 ----- ------------ --------------- ----- ------------ --------------- 15544 10 0.666978 1 Ar pz 8 -0.466049 1 Ar px 15545 13 0.270600 1 Ar pz 7 -0.257214 1 Ar pz 15546 11 -0.189082 1 Ar px 5 0.179728 1 Ar px 15547 15548 Vector 8 Occ=2.000000D+00 E=-6.358827D-01 15549 MO Center= -1.7D-17, -4.4D-17, 6.5D-17, r^2= 9.3D-01 15550 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15551 ----- ------------ --------------- ----- ------------ --------------- 15552 9 0.773305 1 Ar py 12 0.313739 1 Ar py 15553 6 -0.298218 1 Ar py 8 -0.249460 1 Ar px 15554 15555 Vector 9 Occ=2.000000D+00 E=-6.358827D-01 15556 MO Center= -6.3D-17, -6.8D-17, -3.5D-17, r^2= 9.3D-01 15557 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15558 ----- ------------ --------------- ----- ------------ --------------- 15559 8 0.623160 1 Ar px 10 0.464081 1 Ar pz 15560 9 0.253103 1 Ar py 11 0.252823 1 Ar px 15561 5 -0.240316 1 Ar px 13 0.188283 1 Ar pz 15562 7 -0.178969 1 Ar pz 15563 15564 Vector 10 Occ=0.000000D+00 E= 5.816164D-01 15565 MO Center= -2.3D-16, 9.0D-18, 3.9D-16, r^2= 2.5D+00 15566 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15567 ----- ------------ --------------- ----- ------------ --------------- 15568 13 1.167475 1 Ar pz 10 -1.022294 1 Ar pz 15569 12 -0.294493 1 Ar py 7 0.283307 1 Ar pz 15570 9 0.257872 1 Ar py 15571 15572 Vector 11 Occ=0.000000D+00 E= 5.816164D-01 15573 MO Center= -2.4D-16, -3.3D-16, -1.3D-16, r^2= 2.5D+00 15574 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15575 ----- ------------ --------------- ----- ------------ --------------- 15576 12 1.020002 1 Ar py 9 -0.893161 1 Ar py 15577 11 0.568342 1 Ar px 8 -0.497666 1 Ar px 15578 13 0.325316 1 Ar pz 10 -0.284862 1 Ar pz 15579 6 0.247520 1 Ar py 15580 15581 Vector 12 Occ=0.000000D+00 E= 5.816164D-01 15582 MO Center= 1.5D-16, -1.4D-16, -2.6D-17, r^2= 2.5D+00 15583 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15584 ----- ------------ --------------- ----- ------------ --------------- 15585 11 1.061466 1 Ar px 8 -0.929469 1 Ar px 15586 12 -0.584908 1 Ar py 9 0.512172 1 Ar py 15587 5 0.257582 1 Ar px 15588 15589 Vector 13 Occ=0.000000D+00 E= 6.940040D-01 15590 MO Center= 2.7D-16, 4.9D-16, -3.4D-16, r^2= 1.7D+00 15591 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15592 ----- ------------ --------------- ----- ------------ --------------- 15593 4 1.968184 1 Ar s 3 -1.279469 1 Ar s 15594 14 -0.285362 1 Ar dxx 17 -0.285362 1 Ar dyy 15595 19 -0.285362 1 Ar dzz 15596 15597 Vector 14 Occ=0.000000D+00 E= 1.167552D+00 15598 MO Center= 1.8D-17, 2.9D-19, -4.8D-17, r^2= 5.8D-01 15599 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15600 ----- ------------ --------------- ----- ------------ --------------- 15601 19 -0.871587 1 Ar dzz 14 0.849526 1 Ar dxx 15602 15 -0.168329 1 Ar dxy 15603 15604 Vector 15 Occ=0.000000D+00 E= 1.167552D+00 15605 MO Center= -2.1D-17, 1.7D-17, -5.7D-17, r^2= 5.8D-01 15606 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15607 ----- ------------ --------------- ----- ------------ --------------- 15608 17 0.969707 1 Ar dyy 14 -0.497285 1 Ar dxx 15609 19 -0.472423 1 Ar dzz 16 -0.370752 1 Ar dxz 15610 18 -0.180374 1 Ar dyz 15611 15612 Vector 16 Occ=0.000000D+00 E= 1.167552D+00 15613 MO Center= -6.8D-17, 1.1D-16, -1.2D-17, r^2= 5.8D-01 15614 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15615 ----- ------------ --------------- ----- ------------ --------------- 15616 15 1.688911 1 Ar dxy 18 0.313099 1 Ar dyz 15617 15618 Vector 17 Occ=0.000000D+00 E= 1.167552D+00 15619 MO Center= 7.2D-17, 1.1D-16, 5.7D-18, r^2= 5.8D-01 15620 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15621 ----- ------------ --------------- ----- ------------ --------------- 15622 18 1.218121 1 Ar dyz 16 1.132288 1 Ar dxz 15623 15 -0.297405 1 Ar dxy 17 0.209452 1 Ar dyy 15624 14 -0.163982 1 Ar dxx 15625 15626 Vector 18 Occ=0.000000D+00 E= 1.167552D+00 15627 MO Center= 3.9D-17, -3.5D-17, 1.1D-16, r^2= 5.8D-01 15628 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15629 ----- ------------ --------------- ----- ------------ --------------- 15630 16 1.252360 1 Ar dxz 18 -1.176392 1 Ar dyz 15631 15632 Vector 19 Occ=0.000000D+00 E= 4.644536D+00 15633 MO Center= 1.7D-17, 1.5D-17, -1.0D-17, r^2= 6.3D-01 15634 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15635 ----- ------------ --------------- ----- ------------ --------------- 15636 3 3.848176 1 Ar s 14 -2.020924 1 Ar dxx 15637 17 -2.020924 1 Ar dyy 19 -2.020924 1 Ar dzz 15638 4 0.888864 1 Ar s 2 0.673564 1 Ar s 15639 1 -0.196265 1 Ar s 15640 15641 ----------------------- 15642 Performance information 15643 ----------------------- 15644 15645 Timer overhead = 5.00D-07 seconds/call 15646 15647 Nr. of calls CPU time (s) Wall time (s) GFlops 15648 --------------- ------------------- ------------------------------ ------------------- 15649Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 15650dft: 1-e 4 4 4 0.0 0.0 0.0 1.79E-4 1.81E-4 1.83E-4 4.58E-5 0.0 0.0 0.0 15651dft: gues 1 1 1 3.10E-2 3.27E-2 3.40E-2 3.38E-2 3.38E-2 3.38E-2 3.38E-2 0.0 0.0 0.0 15652dft: xc 4 4 4 0.11 0.11 0.11 0.11 0.11 0.11 2.84E-2 0.0 0.0 0.0 15653dft:xcrho 28 38 48 1.10E-2 1.25E-2 1.50E-2 1.09E-2 1.17E-2 1.21E-2 2.52E-4 0.0 0.0 0.0 15654dft:tabcd 28 38 48 1.30E-2 1.57E-2 1.70E-2 1.50E-2 1.60E-2 1.69E-2 3.52E-4 0.0 0.0 0.0 15655dft:ebf 28 38 48 1.20E-2 1.50E-2 1.80E-2 1.39E-2 1.49E-2 1.69E-2 3.52E-4 0.0 0.0 0.0 15656dft:excf 28 38 48 1.00E-2 1.12E-2 1.40E-2 1.16E-2 1.17E-2 1.20E-2 2.51E-4 0.0 0.0 0.0 15657dft:diag 5 5 5 0.0 0.0 0.0 3.30E-4 3.32E-4 3.33E-4 6.66E-5 0.0 0.0 0.0 15658dft:vcoul 4 4 4 0.0 0.0 0.0 2.88E-5 3.12E-5 3.29E-5 8.23E-6 0.0 0.0 0.0 15659dft:bld12 4 4 4 0.0 0.0 0.0 3.97E-4 3.98E-4 3.98E-4 9.96E-5 0.0 0.0 0.0 15660dft:diis 4 4 4 9.99E-4 1.75E-3 2.00E-3 1.43E-3 1.43E-3 1.44E-3 3.59E-4 0.0 0.0 0.0 15661dft:fockb 4 4 4 0.11 0.11 0.11 0.11 0.11 0.11 2.85E-2 0.0 0.0 0.0 15662dft:dgemm 33 33 33 0.0 0.0 0.0 8.79E-4 9.10E-4 9.21E-4 2.79E-5 0.0 0.0 0.0 15663dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 3.64E-3 3.64E-3 3.64E-3 3.64E-3 0.0 0.0 0.0 15664dft:scf 1 1 1 0.15 0.15 0.15 0.16 0.16 0.16 0.16 0.0 0.0 0.0 15665dft:total 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 15666 15667 The average no. of pstat calls per process was 2.18D+02 15668 with a timing overhead of 1.09D-04s 15669 15670 15671 Task times cpu: 0.2s wall: 0.2s 15672 15673 15674 NWChem Input Module 15675 ------------------- 15676 15677 15678 15679 NWChem DFT Module 15680 ----------------- 15681 15682 15683 15684 15685 Summary of "ao basis" -> "ao basis" (cartesian) 15686 ------------------------------------------------------------------------------ 15687 Tag Description Shells Functions and Types 15688 ---------------- ------------------------------ ------ --------------------- 15689 Ar user specified 8 19 4s3p1d 15690 15691 15692 Caching 1-el integrals 15693 15694 General Information 15695 ------------------- 15696 SCF calculation type: DFT 15697 Wavefunction type: closed shell. 15698 No. of atoms : 1 15699 No. of electrons : 18 15700 Alpha electrons : 9 15701 Beta electrons : 9 15702 Charge : 0 15703 Spin multiplicity: 1 15704 Use of symmetry is: off; symmetry adaption is: off 15705 Maximum number of iterations: 30 15706 AO basis - number of functions: 19 15707 number of shells: 8 15708 Convergence on energy requested: 1.00D-06 15709 Convergence on density requested: 1.00D-05 15710 Convergence on gradient requested: 5.00D-04 15711 15712 XC Information 15713 -------------- 15714 Slater Exchange Functional 1.000 local 15715 VWN V Correlation Functional 1.000 local 15716 15717 Grid Information 15718 ---------------- 15719 Grid used for XC integration: medium 15720 Radial quadrature: Mura-Knowles 15721 Angular quadrature: Lebedev. 15722 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 15723 --- ---------- --------- --------- --------- 15724 Ar 1.00 88 4.0 590 15725 Grid pruning is: on 15726 Number of quadrature shells: 88 15727 Spatial weights used: Erf1 15728 15729 Convergence Information 15730 ----------------------- 15731 Convergence aids based upon iterative change in 15732 total energy or number of iterations. 15733 Levelshifting, if invoked, occurs when the 15734 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 15735 DIIS, if invoked, will attempt to extrapolate 15736 using up to (NFOCK): 10 stored Fock matrices. 15737 15738 Damping( 0%) Levelshifting(0.5) DIIS 15739 --------------- ------------------- --------------- 15740 dE on: start ASAP start 15741 dE off: 2 iters 30 iters 30 iters 15742 15743 15744 Screening Tolerance Information 15745 ------------------------------- 15746 Density screening/tol_rho: 1.00D-10 15747 AO Gaussian exp screening on grid/accAOfunc: 14 15748 CD Gaussian exp screening on grid/accCDfunc: 20 15749 XC Gaussian exp screening on grid/accXCfunc: 20 15750 Schwarz screening/accCoul: 1.00D-08 15751 15752 ================================== 15753 === Current Density Functional === 15754 ================================== 15755 15756 1.00000000 Hartree-Fock Exchange 15757 1.00000000 Perdew91 Correlation (JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, C. Fiolhais, Phys.Rev. B 46, 6671 (1992) doi:10.1021/jp050536c) 15758 15759 Superposition of Atomic Density Guess 15760 ------------------------------------- 15761 15762 Sum of atomic energies: -526.71772032 15763 15764 Non-variational initial energy 15765 ------------------------------ 15766 15767 Total energy = -526.717720 15768 1-e energy = -727.986939 15769 2-e energy = 201.269218 15770 HOMO = -0.592639 15771 LUMO = 0.610043 15772 15773 Time after variat. SCF: 8.1 15774 Time prior to 1st pass: 8.1 15775 15776 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 15777 Record size in doubles = 12289 No. of grid_pts per rec = 3070 15778 Max. records in memory = 6 Max. recs in file = 253312716 15779 15780 15781 Memory utilization after 1st SCF pass: 15782 Heap Space remaining (MW): 13.03 13031073 15783 Stack Space remaining (MW): 13.11 13107002 15784 15785 convergence iter energy DeltaE RMS-Dens Diis-err time 15786 ---------------- ----- ----------------- --------- --------- --------- ------ 15787 d= 0,ls=0.0,diis 1 -527.4909169515 -5.27D+02 3.75D-03 5.60D-03 8.2 15788 d= 0,ls=0.0,diis 2 -527.4914215353 -5.05D-04 8.06D-04 2.68D-04 8.2 15789 d= 0,ls=0.0,diis 3 -527.4914416213 -2.01D-05 8.25D-05 2.24D-06 8.2 15790 d= 0,ls=0.0,diis 4 -527.4914419080 -2.87D-07 1.02D-05 2.64D-08 8.2 15791 d= 0,ls=0.0,diis 5 -527.4914419111 -3.08D-09 6.46D-07 1.00D-10 8.3 15792 15793 15794 Total DFT energy = -527.491441911087 15795 One electron energy = -728.423334379265 15796 Coulomb energy = 231.841251854411 15797 Exchange-Corr. energy = -30.909359386232 15798 Nuclear repulsion energy = 0.000000000000 15799 15800 Numeric. integr. density = 18.000000111200 15801 15802 Total iterative time = 0.1s 15803 15804 15805 15806 DFT Final Molecular Orbital Analysis 15807 ------------------------------------ 15808 15809 Vector 1 Occ=2.000000D+00 E=-1.186136D+02 15810 MO Center= 1.1D-18, -7.0D-19, -1.9D-18, r^2= 2.8D-03 15811 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15812 ----- ------------ --------------- ----- ------------ --------------- 15813 1 0.996319 1 Ar s 15814 15815 Vector 2 Occ=2.000000D+00 E=-1.235631D+01 15816 MO Center= 4.7D-17, 6.5D-17, 5.3D-17, r^2= 5.6D-02 15817 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15818 ----- ------------ --------------- ----- ------------ --------------- 15819 2 1.053043 1 Ar s 1 -0.313901 1 Ar s 15820 15821 Vector 3 Occ=2.000000D+00 E=-9.607723D+00 15822 MO Center= -1.9D-18, 1.1D-17, -2.9D-18, r^2= 4.9D-02 15823 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15824 ----- ------------ --------------- ----- ------------ --------------- 15825 5 0.751761 1 Ar px 7 0.653308 1 Ar pz 15826 15827 Vector 4 Occ=2.000000D+00 E=-9.607723D+00 15828 MO Center= -3.4D-19, -2.7D-17, 1.2D-17, r^2= 4.9D-02 15829 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15830 ----- ------------ --------------- ----- ------------ --------------- 15831 6 0.993988 1 Ar py 15832 15833 Vector 5 Occ=2.000000D+00 E=-9.607723D+00 15834 MO Center= 1.5D-17, 1.3D-17, -3.0D-17, r^2= 4.9D-02 15835 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15836 ----- ------------ --------------- ----- ------------ --------------- 15837 7 0.754555 1 Ar pz 5 -0.650302 1 Ar px 15838 15839 Vector 6 Occ=2.000000D+00 E=-1.320297D+00 15840 MO Center= -1.1D-17, -3.5D-16, -3.1D-16, r^2= 6.6D-01 15841 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15842 ----- ------------ --------------- ----- ------------ --------------- 15843 3 0.625385 1 Ar s 4 0.456545 1 Ar s 15844 2 0.388487 1 Ar s 15845 15846 Vector 7 Occ=2.000000D+00 E=-6.329636D-01 15847 MO Center= 1.5D-17, 1.9D-16, -2.5D-17, r^2= 9.2D-01 15848 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15849 ----- ------------ --------------- ----- ------------ --------------- 15850 9 0.777456 1 Ar py 12 0.312345 1 Ar py 15851 6 -0.299515 1 Ar py 8 0.257714 1 Ar px 15852 15853 Vector 8 Occ=2.000000D+00 E=-6.329636D-01 15854 MO Center= 1.7D-16, -6.3D-17, 8.5D-17, r^2= 9.2D-01 15855 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15856 ----- ------------ --------------- ----- ------------ --------------- 15857 10 0.606512 1 Ar pz 8 0.518370 1 Ar px 15858 13 0.243668 1 Ar pz 7 -0.233659 1 Ar pz 15859 11 0.208256 1 Ar px 5 -0.199702 1 Ar px 15860 9 -0.186076 1 Ar py 15861 15862 Vector 9 Occ=2.000000D+00 E=-6.329636D-01 15863 MO Center= 3.3D-17, 9.7D-18, 1.9D-16, r^2= 9.2D-01 15864 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15865 ----- ------------ --------------- ----- ------------ --------------- 15866 8 0.579711 1 Ar px 10 -0.550452 1 Ar pz 15867 11 0.232900 1 Ar px 5 -0.223334 1 Ar px 15868 13 -0.221146 1 Ar pz 7 0.212062 1 Ar pz 15869 9 -0.179236 1 Ar py 15870 15871 Vector 10 Occ=0.000000D+00 E= 5.889243D-01 15872 MO Center= -6.1D-16, -1.2D-15, -3.0D-16, r^2= 2.5D+00 15873 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15874 ----- ------------ --------------- ----- ------------ --------------- 15875 12 1.088330 1 Ar py 9 -0.951030 1 Ar py 15876 11 0.491464 1 Ar px 8 -0.429462 1 Ar px 15877 6 0.263329 1 Ar py 13 0.211730 1 Ar pz 15878 10 -0.185019 1 Ar pz 15879 15880 Vector 11 Occ=0.000000D+00 E= 5.889243D-01 15881 MO Center= 4.4D-16, -3.1D-16, 1.6D-16, r^2= 2.5D+00 15882 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15883 ----- ------------ --------------- ----- ------------ --------------- 15884 11 1.081099 1 Ar px 8 -0.944711 1 Ar px 15885 12 -0.521781 1 Ar py 9 0.455955 1 Ar py 15886 5 0.261580 1 Ar px 13 0.172621 1 Ar pz 15887 10 -0.150844 1 Ar pz 15888 15889 Vector 12 Occ=0.000000D+00 E= 5.889243D-01 15890 MO Center= 6.7D-17, 1.4D-16, -9.9D-16, r^2= 2.5D+00 15891 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15892 ----- ------------ --------------- ----- ------------ --------------- 15893 13 1.181610 1 Ar pz 10 -1.032542 1 Ar pz 15894 7 0.285899 1 Ar pz 11 -0.246002 1 Ar px 15895 8 0.214967 1 Ar px 15896 15897 Vector 13 Occ=0.000000D+00 E= 7.016052D-01 15898 MO Center= -1.2D-16, 1.3D-15, 1.2D-15, r^2= 1.7D+00 15899 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15900 ----- ------------ --------------- ----- ------------ --------------- 15901 4 1.968314 1 Ar s 3 -1.279180 1 Ar s 15902 14 -0.285444 1 Ar dxx 17 -0.285444 1 Ar dyy 15903 19 -0.285444 1 Ar dzz 15904 15905 Vector 14 Occ=0.000000D+00 E= 1.169643D+00 15906 MO Center= -1.8D-17, -2.8D-17, 5.9D-17, r^2= 5.8D-01 15907 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15908 ----- ------------ --------------- ----- ------------ --------------- 15909 19 0.994070 1 Ar dzz 17 -0.582160 1 Ar dyy 15910 14 -0.411910 1 Ar dxx 15911 15912 Vector 15 Occ=0.000000D+00 E= 1.169643D+00 15913 MO Center= -4.9D-17, -5.1D-17, -1.0D-18, r^2= 5.8D-01 15914 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15915 ----- ------------ --------------- ----- ------------ --------------- 15916 14 0.907196 1 Ar dxx 17 -0.811802 1 Ar dyy 15917 15918 Vector 16 Occ=0.000000D+00 E= 1.169643D+00 15919 MO Center= -7.7D-18, 4.0D-17, 8.3D-17, r^2= 5.8D-01 15920 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15921 ----- ------------ --------------- ----- ------------ --------------- 15922 18 1.254590 1 Ar dyz 16 0.934827 1 Ar dxz 15923 15 -0.738562 1 Ar dxy 15924 15925 Vector 17 Occ=0.000000D+00 E= 1.169643D+00 15926 MO Center= 3.2D-16, -1.9D-16, -1.8D-16, r^2= 5.8D-01 15927 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15928 ----- ------------ --------------- ----- ------------ --------------- 15929 16 1.357566 1 Ar dxz 15 0.980372 1 Ar dxy 15930 18 -0.437163 1 Ar dyz 15931 15932 Vector 18 Occ=0.000000D+00 E= 1.169643D+00 15933 MO Center= 5.1D-17, 1.4D-16, 1.0D-18, r^2= 5.8D-01 15934 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15935 ----- ------------ --------------- ----- ------------ --------------- 15936 15 1.218792 1 Ar dxy 18 1.110584 1 Ar dyz 15937 16 -0.517992 1 Ar dxz 15938 15939 Vector 19 Occ=0.000000D+00 E= 4.650956D+00 15940 MO Center= -4.8D-18, -6.3D-19, -1.8D-18, r^2= 6.3D-01 15941 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15942 ----- ------------ --------------- ----- ------------ --------------- 15943 3 3.848719 1 Ar s 14 -2.020904 1 Ar dxx 15944 17 -2.020904 1 Ar dyy 19 -2.020904 1 Ar dzz 15945 4 0.889135 1 Ar s 2 0.673939 1 Ar s 15946 1 -0.196404 1 Ar s 15947 15948 ----------------------- 15949 Performance information 15950 ----------------------- 15951 15952 Timer overhead = 4.00D-07 seconds/call 15953 15954 Nr. of calls CPU time (s) Wall time (s) GFlops 15955 --------------- ------------------- ------------------------------ ------------------- 15956Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 15957dft: 1-e 5 5 5 0.0 0.0 0.0 2.28E-4 2.30E-4 2.31E-4 4.62E-5 0.0 0.0 0.0 15958dft: gues 1 1 1 3.20E-2 3.25E-2 3.30E-2 3.36E-2 3.36E-2 3.36E-2 3.36E-2 0.0 0.0 0.0 15959dft: xc 5 5 5 0.14 0.14 0.15 0.15 0.15 0.15 2.92E-2 0.0 0.0 0.0 15960dft:xcrho 40 47 60 1.40E-2 1.62E-2 1.80E-2 1.35E-2 1.46E-2 1.52E-2 2.53E-4 0.0 0.0 0.0 15961dft:tabcd 40 47 60 1.70E-2 1.92E-2 2.40E-2 1.93E-2 2.02E-2 2.20E-2 3.67E-4 0.0 0.0 0.0 15962dft:ebf 40 47 60 1.30E-2 1.75E-2 2.10E-2 1.69E-2 1.87E-2 2.14E-2 3.57E-4 0.0 0.0 0.0 15963dft:excf 40 47 60 1.70E-2 1.90E-2 2.40E-2 1.91E-2 1.99E-2 2.05E-2 3.42E-4 0.0 0.0 0.0 15964dft:diag 6 6 6 0.0 0.0 0.0 4.02E-4 4.04E-4 4.06E-4 6.77E-5 0.0 0.0 0.0 15965dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.83E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 15966dft:bld12 5 5 5 1.00E-3 1.50E-3 2.00E-3 5.12E-4 5.12E-4 5.13E-4 1.03E-4 0.0 0.0 0.0 15967dft:diis 5 5 5 1.00E-3 1.50E-3 2.00E-3 1.78E-3 1.78E-3 1.78E-3 3.56E-4 0.0 0.0 0.0 15968dft:fockb 5 5 5 0.14 0.14 0.15 0.15 0.15 0.15 2.93E-2 0.0 0.0 0.0 15969dft:dgemm 41 41 41 1.00E-3 1.50E-3 2.00E-3 1.10E-3 1.14E-3 1.16E-3 2.82E-5 0.0 0.0 0.0 15970dft:scfen 1 1 1 1.00E-3 3.00E-3 4.00E-3 3.61E-3 3.61E-3 3.61E-3 3.61E-3 0.0 0.0 0.0 15971dft:scf 1 1 1 0.18 0.18 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 15972dft:total 1 1 1 0.19 0.20 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 15973 15974 The average no. of pstat calls per process was 2.69D+02 15975 with a timing overhead of 1.08D-04s 15976 15977 15978 Task times cpu: 0.2s wall: 0.2s 15979 15980 15981 NWChem Input Module 15982 ------------------- 15983 15984 15985 15986 NWChem DFT Module 15987 ----------------- 15988 15989 15990 15991 15992 Summary of "ao basis" -> "ao basis" (cartesian) 15993 ------------------------------------------------------------------------------ 15994 Tag Description Shells Functions and Types 15995 ---------------- ------------------------------ ------ --------------------- 15996 Ar user specified 8 19 4s3p1d 15997 15998 15999 Caching 1-el integrals 16000 16001 General Information 16002 ------------------- 16003 SCF calculation type: DFT 16004 Wavefunction type: closed shell. 16005 No. of atoms : 1 16006 No. of electrons : 18 16007 Alpha electrons : 9 16008 Beta electrons : 9 16009 Charge : 0 16010 Spin multiplicity: 1 16011 Use of symmetry is: off; symmetry adaption is: off 16012 Maximum number of iterations: 30 16013 AO basis - number of functions: 19 16014 number of shells: 8 16015 Convergence on energy requested: 1.00D-06 16016 Convergence on density requested: 1.00D-05 16017 Convergence on gradient requested: 5.00D-04 16018 16019 XC Information 16020 -------------- 16021 Slater Exchange Functional 1.000 local 16022 VWN V Correlation Functional 1.000 local 16023 16024 Grid Information 16025 ---------------- 16026 Grid used for XC integration: medium 16027 Radial quadrature: Mura-Knowles 16028 Angular quadrature: Lebedev. 16029 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 16030 --- ---------- --------- --------- --------- 16031 Ar 1.00 88 4.0 590 16032 Grid pruning is: on 16033 Number of quadrature shells: 88 16034 Spatial weights used: Erf1 16035 16036 Convergence Information 16037 ----------------------- 16038 Convergence aids based upon iterative change in 16039 total energy or number of iterations. 16040 Levelshifting, if invoked, occurs when the 16041 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 16042 DIIS, if invoked, will attempt to extrapolate 16043 using up to (NFOCK): 10 stored Fock matrices. 16044 16045 Damping( 0%) Levelshifting(0.5) DIIS 16046 --------------- ------------------- --------------- 16047 dE on: start ASAP start 16048 dE off: 2 iters 30 iters 30 iters 16049 16050 16051 Screening Tolerance Information 16052 ------------------------------- 16053 Density screening/tol_rho: 1.00D-10 16054 AO Gaussian exp screening on grid/accAOfunc: 14 16055 CD Gaussian exp screening on grid/accCDfunc: 20 16056 XC Gaussian exp screening on grid/accXCfunc: 20 16057 Schwarz screening/accCoul: 1.00D-08 16058 16059 ================================== 16060 === Current Density Functional === 16061 ================================== 16062 16063 1.00000000 Hartree-Fock Exchange 16064 1.00000000 OP Correlation (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) 16065 16066 Superposition of Atomic Density Guess 16067 ------------------------------------- 16068 16069 Sum of atomic energies: -526.71772032 16070 16071 Non-variational initial energy 16072 ------------------------------ 16073 16074 Total energy = -526.717720 16075 1-e energy = -727.986939 16076 2-e energy = 201.269218 16077 HOMO = -0.592639 16078 LUMO = 0.610043 16079 16080 Time after variat. SCF: 8.3 16081 Time prior to 1st pass: 8.3 16082 16083 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 16084 Record size in doubles = 12289 No. of grid_pts per rec = 3070 16085 Max. records in memory = 6 Max. recs in file = 253312716 16086 16087 16088 Memory utilization after 1st SCF pass: 16089 Heap Space remaining (MW): 13.03 13031073 16090 Stack Space remaining (MW): 13.11 13107002 16091 16092 convergence iter energy DeltaE RMS-Dens Diis-err time 16093 ---------------- ----- ----------------- --------- --------- --------- ------ 16094 d= 0,ls=0.0,diis 1 -527.4483200417 -5.27D+02 3.21D-03 3.05D-03 8.4 16095 d= 0,ls=0.0,diis 2 -527.4486618335 -3.42D-04 6.80D-04 2.02D-04 8.4 16096 d= 0,ls=0.0,diis 3 -527.4486790091 -1.72D-05 4.52D-05 6.79D-07 8.4 16097 d= 0,ls=0.0,diis 4 -527.4486790816 -7.24D-08 5.91D-06 8.95D-09 8.4 16098 16099 16100 Total DFT energy = -527.448679081580 16101 One electron energy = -728.379869369302 16102 Coulomb energy = 231.793115110465 16103 Exchange-Corr. energy = -30.861924822744 16104 Nuclear repulsion energy = 0.000000000000 16105 16106 Numeric. integr. density = 18.000000112207 16107 16108 Total iterative time = 0.1s 16109 16110 16111 16112 DFT Final Molecular Orbital Analysis 16113 ------------------------------------ 16114 16115 Vector 1 Occ=2.000000D+00 E=-1.186257D+02 16116 MO Center= -2.0D-18, 2.0D-18, -4.0D-18, r^2= 2.8D-03 16117 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16118 ----- ------------ --------------- ----- ------------ --------------- 16119 1 0.996321 1 Ar s 16120 16121 Vector 2 Occ=2.000000D+00 E=-1.234711D+01 16122 MO Center= 1.7D-18, 4.2D-17, 1.7D-16, r^2= 5.6D-02 16123 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16124 ----- ------------ --------------- ----- ------------ --------------- 16125 2 1.052658 1 Ar s 1 -0.313770 1 Ar s 16126 16127 Vector 3 Occ=2.000000D+00 E=-9.602271D+00 16128 MO Center= -6.8D-18, 1.1D-17, -1.4D-16, r^2= 4.9D-02 16129 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16130 ----- ------------ --------------- ----- ------------ --------------- 16131 7 0.979349 1 Ar pz 5 0.191822 1 Ar px 16132 16133 Vector 4 Occ=2.000000D+00 E=-9.602271D+00 16134 MO Center= -7.6D-18, -5.6D-17, -3.4D-18, r^2= 4.9D-02 16135 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16136 ----- ------------ --------------- ----- ------------ --------------- 16137 6 0.966729 1 Ar py 5 0.241346 1 Ar px 16138 16139 Vector 5 Occ=2.000000D+00 E=-9.602271D+00 16140 MO Center= 4.3D-17, 2.6D-18, 8.4D-18, r^2= 4.9D-02 16141 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16142 ----- ------------ --------------- ----- ------------ --------------- 16143 5 0.949192 1 Ar px 6 -0.247702 1 Ar py 16144 7 -0.183542 1 Ar pz 16145 16146 Vector 6 Occ=2.000000D+00 E=-1.311074D+00 16147 MO Center= 1.6D-18, 5.2D-17, -1.5D-16, r^2= 6.6D-01 16148 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16149 ----- ------------ --------------- ----- ------------ --------------- 16150 3 0.630101 1 Ar s 4 0.456637 1 Ar s 16151 2 0.389519 1 Ar s 16152 16153 Vector 7 Occ=2.000000D+00 E=-6.240516D-01 16154 MO Center= -1.6D-17, -8.9D-17, -3.4D-17, r^2= 9.3D-01 16155 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16156 ----- ------------ --------------- ----- ------------ --------------- 16157 9 0.751578 1 Ar py 8 0.305401 1 Ar px 16158 12 0.303796 1 Ar py 6 -0.289819 1 Ar py 16159 16160 Vector 8 Occ=2.000000D+00 E=-6.240516D-01 16161 MO Center= -2.4D-18, 1.1D-16, 8.4D-17, r^2= 9.3D-01 16162 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16163 ----- ------------ --------------- ----- ------------ --------------- 16164 10 0.638269 1 Ar pz 8 -0.436800 1 Ar px 16165 9 0.266225 1 Ar py 13 0.257995 1 Ar pz 16166 7 -0.246125 1 Ar pz 11 -0.176559 1 Ar px 16167 5 0.168436 1 Ar px 16168 16169 Vector 9 Occ=2.000000D+00 E=-6.240516D-01 16170 MO Center= 1.7D-16, -6.6D-17, 3.1D-16, r^2= 9.3D-01 16171 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16172 ----- ------------ --------------- ----- ------------ --------------- 16173 8 0.620478 1 Ar px 10 0.500752 1 Ar pz 16174 11 0.250804 1 Ar px 5 -0.239265 1 Ar px 16175 13 0.202409 1 Ar pz 7 -0.193097 1 Ar pz 16176 9 -0.182514 1 Ar py 16177 16178 Vector 10 Occ=0.000000D+00 E= 5.900943D-01 16179 MO Center= -1.3D-17, 2.4D-16, -1.1D-16, r^2= 2.5D+00 16180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16181 ----- ------------ --------------- ----- ------------ --------------- 16182 12 0.956915 1 Ar py 9 -0.837264 1 Ar py 16183 13 -0.665239 1 Ar pz 10 0.582059 1 Ar pz 16184 11 -0.334096 1 Ar px 8 0.292322 1 Ar px 16185 6 0.232023 1 Ar py 7 -0.161300 1 Ar pz 16186 16187 Vector 11 Occ=0.000000D+00 E= 5.900943D-01 16188 MO Center= -1.2D-16, -2.5D-16, -2.5D-16, r^2= 2.5D+00 16189 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16190 ----- ------------ --------------- ----- ------------ --------------- 16191 13 0.847464 1 Ar pz 10 -0.741499 1 Ar pz 16192 12 0.744349 1 Ar py 9 -0.651277 1 Ar py 16193 11 0.444520 1 Ar px 8 -0.388938 1 Ar px 16194 7 0.205485 1 Ar pz 6 0.180482 1 Ar py 16195 16196 Vector 12 Occ=0.000000D+00 E= 5.900943D-01 16197 MO Center= 1.0D-16, -3.9D-17, -1.3D-17, r^2= 2.5D+00 16198 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16199 ----- ------------ --------------- ----- ------------ --------------- 16200 11 1.077325 1 Ar px 8 -0.942620 1 Ar px 16201 13 -0.555977 1 Ar pz 10 0.486459 1 Ar pz 16202 5 0.261219 1 Ar px 16203 16204 Vector 13 Occ=0.000000D+00 E= 7.067429D-01 16205 MO Center= 1.6D-16, -9.8D-17, 4.2D-16, r^2= 1.7D+00 16206 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16207 ----- ------------ --------------- ----- ------------ --------------- 16208 4 1.968326 1 Ar s 3 -1.279729 1 Ar s 16209 14 -0.285007 1 Ar dxx 17 -0.285007 1 Ar dyy 16210 19 -0.285007 1 Ar dzz 16211 16212 Vector 14 Occ=0.000000D+00 E= 1.179603D+00 16213 MO Center= 9.1D-17, 1.6D-16, 2.1D-17, r^2= 5.8D-01 16214 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16215 ----- ------------ --------------- ----- ------------ --------------- 16216 18 1.421643 1 Ar dyz 16 0.956327 1 Ar dxz 16217 15 0.188064 1 Ar dxy 16218 16219 Vector 15 Occ=0.000000D+00 E= 1.179603D+00 16220 MO Center= -1.5D-16, 5.5D-17, -1.4D-16, r^2= 5.8D-01 16221 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16222 ----- ------------ --------------- ----- ------------ --------------- 16223 16 1.397047 1 Ar dxz 18 -0.920539 1 Ar dyz 16224 14 0.205409 1 Ar dxx 15 0.197066 1 Ar dxy 16225 17 -0.196852 1 Ar dyy 16226 16227 Vector 16 Occ=0.000000D+00 E= 1.179603D+00 16228 MO Center= -1.9D-16, 1.7D-16, -5.1D-18, r^2= 5.8D-01 16229 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16230 ----- ------------ --------------- ----- ------------ --------------- 16231 15 1.643940 1 Ar dxy 14 -0.272787 1 Ar dxx 16232 17 0.205640 1 Ar dyy 16 -0.186603 1 Ar dxz 16233 16234 Vector 17 Occ=0.000000D+00 E= 1.179603D+00 16235 MO Center= -5.1D-17, -1.6D-16, 1.4D-16, r^2= 5.8D-01 16236 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16237 ----- ------------ --------------- ----- ------------ --------------- 16238 14 0.926786 1 Ar dxx 17 -0.547970 1 Ar dyy 16239 15 0.465753 1 Ar dxy 19 -0.378817 1 Ar dzz 16240 16 -0.306963 1 Ar dxz 18 0.288856 1 Ar dyz 16241 16242 Vector 18 Occ=0.000000D+00 E= 1.179603D+00 16243 MO Center= -2.1D-18, -3.0D-17, -3.8D-17, r^2= 5.8D-01 16244 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16245 ----- ------------ --------------- ----- ------------ --------------- 16246 19 0.922499 1 Ar dzz 17 -0.780672 1 Ar dyy 16247 18 0.166975 1 Ar dyz 16248 16249 Vector 19 Occ=0.000000D+00 E= 4.653407D+00 16250 MO Center= -1.1D-18, -8.0D-18, 2.1D-18, r^2= 6.3D-01 16251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16252 ----- ------------ --------------- ----- ------------ --------------- 16253 3 3.847795 1 Ar s 14 -2.020987 1 Ar dxx 16254 17 -2.020987 1 Ar dyy 19 -2.020987 1 Ar dzz 16255 4 0.889061 1 Ar s 2 0.673947 1 Ar s 16256 1 -0.196407 1 Ar s 16257 16258 ----------------------- 16259 Performance information 16260 ----------------------- 16261 16262 Timer overhead = 6.00D-07 seconds/call 16263 16264 Nr. of calls CPU time (s) Wall time (s) GFlops 16265 --------------- ------------------- ------------------------------ ------------------- 16266Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 16267dft: 1-e 4 4 4 0.0 0.0 0.0 1.82E-4 1.84E-4 1.86E-4 4.65E-5 0.0 0.0 0.0 16268dft: gues 1 1 1 3.10E-2 3.20E-2 3.30E-2 3.37E-2 3.37E-2 3.37E-2 3.37E-2 0.0 0.0 0.0 16269dft: xc 4 4 4 0.10 0.11 0.11 0.11 0.11 0.11 2.75E-2 0.0 0.0 0.0 16270dft:xcrho 28 38 48 9.00E-3 1.20E-2 1.50E-2 1.15E-2 1.17E-2 1.18E-2 2.47E-4 0.0 0.0 0.0 16271dft:tabcd 28 38 48 1.30E-2 1.60E-2 1.90E-2 1.59E-2 1.63E-2 1.69E-2 3.52E-4 0.0 0.0 0.0 16272dft:ebf 28 38 48 9.00E-3 1.22E-2 1.60E-2 1.37E-2 1.48E-2 1.70E-2 3.55E-4 0.0 0.0 0.0 16273dft:excf 28 38 48 7.00E-3 9.00E-3 1.10E-2 7.58E-3 7.81E-3 8.07E-3 1.68E-4 0.0 0.0 0.0 16274dft:diag 5 5 5 0.0 0.0 0.0 3.32E-4 3.33E-4 3.35E-4 6.70E-5 0.0 0.0 0.0 16275dft:vcoul 4 4 4 0.0 0.0 0.0 2.93E-5 3.10E-5 3.22E-5 8.05E-6 0.0 0.0 0.0 16276dft:bld12 4 4 4 0.0 0.0 0.0 3.97E-4 3.98E-4 4.00E-4 1.00E-4 0.0 0.0 0.0 16277dft:diis 4 4 4 0.0 0.0 0.0 1.44E-3 1.44E-3 1.44E-3 3.61E-4 0.0 0.0 0.0 16278dft:fockb 4 4 4 0.10 0.11 0.11 0.11 0.11 0.11 2.76E-2 0.0 0.0 0.0 16279dft:dgemm 33 33 33 1.00E-3 1.75E-3 2.00E-3 8.87E-4 9.23E-4 9.39E-4 2.85E-5 0.0 0.0 0.0 16280dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 3.68E-3 3.68E-3 3.68E-3 3.68E-3 0.0 0.0 0.0 16281dft:scf 1 1 1 0.14 0.15 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 16282dft:total 1 1 1 0.15 0.16 0.16 0.17 0.17 0.17 0.17 0.0 0.0 0.0 16283 16284 The average no. of pstat calls per process was 2.18D+02 16285 with a timing overhead of 1.31D-04s 16286 16287 16288 Task times cpu: 0.2s wall: 0.2s 16289 16290 16291 NWChem Input Module 16292 ------------------- 16293 16294 16295 16296 NWChem DFT Module 16297 ----------------- 16298 16299 16300 16301 16302 Summary of "ao basis" -> "ao basis" (cartesian) 16303 ------------------------------------------------------------------------------ 16304 Tag Description Shells Functions and Types 16305 ---------------- ------------------------------ ------ --------------------- 16306 Ar user specified 8 19 4s3p1d 16307 16308 16309 Caching 1-el integrals 16310 16311 General Information 16312 ------------------- 16313 SCF calculation type: DFT 16314 Wavefunction type: closed shell. 16315 No. of atoms : 1 16316 No. of electrons : 18 16317 Alpha electrons : 9 16318 Beta electrons : 9 16319 Charge : 0 16320 Spin multiplicity: 1 16321 Use of symmetry is: off; symmetry adaption is: off 16322 Maximum number of iterations: 30 16323 AO basis - number of functions: 19 16324 number of shells: 8 16325 Convergence on energy requested: 1.00D-06 16326 Convergence on density requested: 1.00D-05 16327 Convergence on gradient requested: 5.00D-04 16328 16329 XC Information 16330 -------------- 16331 Slater Exchange Functional 1.000 local 16332 VWN V Correlation Functional 1.000 local 16333 16334 Grid Information 16335 ---------------- 16336 Grid used for XC integration: medium 16337 Radial quadrature: Mura-Knowles 16338 Angular quadrature: Lebedev. 16339 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 16340 --- ---------- --------- --------- --------- 16341 Ar 1.00 88 4.0 590 16342 Grid pruning is: on 16343 Number of quadrature shells: 88 16344 Spatial weights used: Erf1 16345 16346 Convergence Information 16347 ----------------------- 16348 Convergence aids based upon iterative change in 16349 total energy or number of iterations. 16350 Levelshifting, if invoked, occurs when the 16351 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 16352 DIIS, if invoked, will attempt to extrapolate 16353 using up to (NFOCK): 10 stored Fock matrices. 16354 16355 Damping( 0%) Levelshifting(0.5) DIIS 16356 --------------- ------------------- --------------- 16357 dE on: start ASAP start 16358 dE off: 2 iters 30 iters 30 iters 16359 16360 16361 Screening Tolerance Information 16362 ------------------------------- 16363 Density screening/tol_rho: 1.00D-10 16364 AO Gaussian exp screening on grid/accAOfunc: 14 16365 CD Gaussian exp screening on grid/accCDfunc: 20 16366 XC Gaussian exp screening on grid/accXCfunc: 20 16367 Schwarz screening/accCoul: 1.00D-08 16368 16369 ================================== 16370 === Current Density Functional === 16371 ================================== 16372 16373 1.00000000 Hartree-Fock Exchange 16374 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) 16375 16376 Superposition of Atomic Density Guess 16377 ------------------------------------- 16378 16379 Sum of atomic energies: -526.71772032 16380 16381 Non-variational initial energy 16382 ------------------------------ 16383 16384 Total energy = -526.717720 16385 1-e energy = -727.986939 16386 2-e energy = 201.269218 16387 HOMO = -0.592639 16388 LUMO = 0.610043 16389 16390 Time after variat. SCF: 8.5 16391 Time prior to 1st pass: 8.5 16392 16393 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 16394 Record size in doubles = 12289 No. of grid_pts per rec = 3070 16395 Max. records in memory = 6 Max. recs in file = 253312716 16396 16397 16398 Memory utilization after 1st SCF pass: 16399 Heap Space remaining (MW): 13.03 13031073 16400 Stack Space remaining (MW): 13.11 13107002 16401 16402 convergence iter energy DeltaE RMS-Dens Diis-err time 16403 ---------------- ----- ----------------- --------- --------- --------- ------ 16404 d= 0,ls=0.0,diis 1 -527.2221528456 -5.27D+02 1.94D-03 1.61D-03 8.5 16405 d= 0,ls=0.0,diis 2 -527.2222776329 -1.25D-04 4.23D-04 7.11D-05 8.5 16406 d= 0,ls=0.0,diis 3 -527.2222837825 -6.15D-06 3.63D-05 5.29D-07 8.6 16407 d= 0,ls=0.0,diis 4 -527.2222838459 -6.34D-08 4.24D-06 4.59D-09 8.6 16408 16409 16410 Total DFT energy = -527.222283845890 16411 One electron energy = -728.265729537379 16412 Coulomb energy = 231.670105873900 16413 Exchange-Corr. energy = -30.626660182411 16414 Nuclear repulsion energy = 0.000000000000 16415 16416 Numeric. integr. density = 18.000000114252 16417 16418 Total iterative time = 0.1s 16419 16420 16421 16422 DFT Final Molecular Orbital Analysis 16423 ------------------------------------ 16424 16425 Vector 1 Occ=2.000000D+00 E=-1.186167D+02 16426 MO Center= 4.3D-19, -6.8D-20, -8.1D-19, r^2= 2.8D-03 16427 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16428 ----- ------------ --------------- ----- ------------ --------------- 16429 1 0.996323 1 Ar s 16430 16431 Vector 2 Occ=2.000000D+00 E=-1.234212D+01 16432 MO Center= 1.5D-17, -5.0D-17, 3.2D-17, r^2= 5.6D-02 16433 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16434 ----- ------------ --------------- ----- ------------ --------------- 16435 2 1.052682 1 Ar s 1 -0.313774 1 Ar s 16436 16437 Vector 3 Occ=2.000000D+00 E=-9.596137D+00 16438 MO Center= 3.6D-17, 4.0D-17, -2.8D-17, r^2= 4.9D-02 16439 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16440 ----- ------------ --------------- ----- ------------ --------------- 16441 5 0.751173 1 Ar px 7 -0.537784 1 Ar pz 16442 6 0.377507 1 Ar py 16443 16444 Vector 4 Occ=2.000000D+00 E=-9.596137D+00 16445 MO Center= 3.3D-18, -4.1D-18, -2.3D-17, r^2= 4.9D-02 16446 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16447 ----- ------------ --------------- ----- ------------ --------------- 16448 7 0.788603 1 Ar pz 6 0.535540 1 Ar py 16449 5 0.295441 1 Ar px 16450 16451 Vector 5 Occ=2.000000D+00 E=-9.596137D+00 16452 MO Center= -1.3D-17, 3.5D-17, -1.0D-17, r^2= 4.9D-02 16453 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16454 ----- ------------ --------------- ----- ------------ --------------- 16455 6 0.752774 1 Ar py 5 -0.586888 1 Ar px 16456 7 -0.291337 1 Ar pz 16457 16458 Vector 6 Occ=2.000000D+00 E=-1.303688D+00 16459 MO Center= 4.2D-18, 1.8D-16, -8.2D-17, r^2= 6.6D-01 16460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16461 ----- ------------ --------------- ----- ------------ --------------- 16462 3 0.630363 1 Ar s 4 0.459279 1 Ar s 16463 2 0.389804 1 Ar s 16464 16465 Vector 7 Occ=2.000000D+00 E=-6.171950D-01 16466 MO Center= -1.1D-16, -3.0D-17, -1.3D-17, r^2= 9.3D-01 16467 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16468 ----- ------------ --------------- ----- ------------ --------------- 16469 8 0.519942 1 Ar px 9 0.515334 1 Ar py 16470 10 0.358954 1 Ar pz 11 0.212761 1 Ar px 16471 12 0.210875 1 Ar py 5 -0.200693 1 Ar px 16472 6 -0.198914 1 Ar py 16473 16474 Vector 8 Occ=2.000000D+00 E=-6.171950D-01 16475 MO Center= 9.7D-17, -1.5D-16, 1.4D-16, r^2= 9.3D-01 16476 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16477 ----- ------------ --------------- ----- ------------ --------------- 16478 10 0.719877 1 Ar pz 9 -0.353681 1 Ar py 16479 13 0.294575 1 Ar pz 7 -0.277866 1 Ar pz 16480 16481 Vector 9 Occ=2.000000D+00 E=-6.171950D-01 16482 MO Center= 6.3D-17, -7.6D-17, -2.6D-17, r^2= 9.3D-01 16483 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16484 ----- ------------ --------------- ----- ------------ --------------- 16485 8 0.610715 1 Ar px 9 -0.523543 1 Ar py 16486 11 0.249905 1 Ar px 5 -0.235731 1 Ar px 16487 12 -0.214235 1 Ar py 6 0.202083 1 Ar py 16488 16489 Vector 10 Occ=0.000000D+00 E= 5.942800D-01 16490 MO Center= -4.4D-17, -2.8D-17, -4.8D-16, r^2= 2.5D+00 16491 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16492 ----- ------------ --------------- ----- ------------ --------------- 16493 13 1.209792 1 Ar pz 10 -1.061264 1 Ar pz 16494 7 0.294338 1 Ar pz 16495 16496 Vector 11 Occ=0.000000D+00 E= 5.942800D-01 16497 MO Center= 1.2D-16, -5.3D-17, 1.7D-17, r^2= 2.5D+00 16498 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16499 ----- ------------ --------------- ----- ------------ --------------- 16500 11 1.204927 1 Ar px 8 -1.056997 1 Ar px 16501 5 0.293154 1 Ar px 16502 16503 Vector 12 Occ=0.000000D+00 E= 5.942800D-01 16504 MO Center= -2.0D-17, 9.6D-17, -6.6D-17, r^2= 2.5D+00 16505 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16506 ----- ------------ --------------- ----- ------------ --------------- 16507 12 1.206519 1 Ar py 9 -1.058393 1 Ar py 16508 6 0.293542 1 Ar py 16509 16510 Vector 13 Occ=0.000000D+00 E= 7.097625D-01 16511 MO Center= -5.0D-17, -3.3D-17, 4.6D-16, r^2= 1.7D+00 16512 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16513 ----- ------------ --------------- ----- ------------ --------------- 16514 4 1.967806 1 Ar s 3 -1.280437 1 Ar s 16515 14 -0.285024 1 Ar dxx 17 -0.285024 1 Ar dyy 16516 19 -0.285024 1 Ar dzz 16517 16518 Vector 14 Occ=0.000000D+00 E= 1.187687D+00 16519 MO Center= 9.3D-18, -4.5D-17, 6.0D-17, r^2= 5.8D-01 16520 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16521 ----- ------------ --------------- ----- ------------ --------------- 16522 19 0.985961 1 Ar dzz 17 -0.634927 1 Ar dyy 16523 14 -0.351034 1 Ar dxx 16524 16525 Vector 15 Occ=0.000000D+00 E= 1.187687D+00 16526 MO Center= -1.1D-17, -3.9D-17, -3.7D-18, r^2= 5.8D-01 16527 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16528 ----- ------------ --------------- ----- ------------ --------------- 16529 14 0.898082 1 Ar dxx 17 -0.744890 1 Ar dyy 16530 16 -0.385858 1 Ar dxz 18 -0.282086 1 Ar dyz 16531 19 -0.153192 1 Ar dzz 16532 16533 Vector 16 Occ=0.000000D+00 E= 1.187687D+00 16534 MO Center= -3.3D-17, 9.3D-18, -8.2D-17, r^2= 5.8D-01 16535 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16536 ----- ------------ --------------- ----- ------------ --------------- 16537 16 1.614120 1 Ar dxz 18 0.338836 1 Ar dyz 16538 15 -0.294673 1 Ar dxy 14 0.239360 1 Ar dxx 16539 17 -0.192299 1 Ar dyy 16540 16541 Vector 17 Occ=0.000000D+00 E= 1.187687D+00 16542 MO Center= 9.1D-17, 1.1D-16, 4.6D-17, r^2= 5.8D-01 16543 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16544 ----- ------------ --------------- ----- ------------ --------------- 16545 15 1.538000 1 Ar dxy 18 0.782164 1 Ar dyz 16546 16547 Vector 18 Occ=0.000000D+00 E= 1.187687D+00 16548 MO Center= -6.6D-17, -1.9D-16, 2.5D-16, r^2= 5.8D-01 16549 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16550 ----- ------------ --------------- ----- ------------ --------------- 16551 18 1.480583 1 Ar dyz 15 -0.738019 1 Ar dxy 16552 16 -0.488237 1 Ar dxz 16553 16554 Vector 19 Occ=0.000000D+00 E= 4.658750D+00 16555 MO Center= 2.7D-17, 2.4D-17, -1.2D-17, r^2= 6.3D-01 16556 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16557 ----- ------------ --------------- ----- ------------ --------------- 16558 3 3.847515 1 Ar s 14 -2.020990 1 Ar dxx 16559 17 -2.020990 1 Ar dyy 19 -2.020990 1 Ar dzz 16560 4 0.888851 1 Ar s 2 0.673751 1 Ar s 16561 1 -0.196354 1 Ar s 16562 16563 ----------------------- 16564 Performance information 16565 ----------------------- 16566 16567 Timer overhead = 5.00D-07 seconds/call 16568 16569 Nr. of calls CPU time (s) Wall time (s) GFlops 16570 --------------- ------------------- ------------------------------ ------------------- 16571Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 16572dft: 1-e 4 4 4 0.0 7.50E-4 1.00E-3 1.87E-4 1.88E-4 1.89E-4 4.73E-5 0.0 0.0 0.0 16573dft: gues 1 1 1 3.30E-2 3.35E-2 3.40E-2 3.37E-2 3.37E-2 3.37E-2 3.37E-2 0.0 0.0 0.0 16574dft: xc 4 4 4 0.11 0.12 0.12 0.12 0.12 0.12 2.94E-2 0.0 0.0 0.0 16575dft:xcrho 24 38 48 1.10E-2 1.22E-2 1.30E-2 1.08E-2 1.17E-2 1.25E-2 2.60E-4 0.0 0.0 0.0 16576dft:tabcd 24 38 48 1.40E-2 1.55E-2 1.70E-2 1.57E-2 1.59E-2 1.64E-2 3.41E-4 0.0 0.0 0.0 16577dft:ebf 24 38 48 1.20E-2 1.50E-2 1.80E-2 1.36E-2 1.49E-2 1.69E-2 3.53E-4 0.0 0.0 0.0 16578dft:excf 24 38 48 1.50E-2 1.57E-2 1.60E-2 1.57E-2 1.64E-2 1.77E-2 3.68E-4 0.0 0.0 0.0 16579dft:diag 5 5 5 1.00E-3 1.00E-3 1.00E-3 3.33E-4 3.34E-4 3.35E-4 6.70E-5 0.0 0.0 0.0 16580dft:vcoul 4 4 4 0.0 0.0 0.0 3.19E-5 3.28E-5 3.43E-5 8.58E-6 0.0 0.0 0.0 16581dft:bld12 4 4 4 0.0 0.0 0.0 3.96E-4 3.98E-4 3.99E-4 9.98E-5 0.0 0.0 0.0 16582dft:diis 4 4 4 9.99E-4 1.00E-3 1.00E-3 1.43E-3 1.43E-3 1.43E-3 3.58E-4 0.0 0.0 0.0 16583dft:fockb 4 4 4 0.11 0.12 0.12 0.12 0.12 0.12 2.95E-2 0.0 0.0 0.0 16584dft:dgemm 33 33 33 9.99E-4 1.00E-3 1.00E-3 8.80E-4 9.16E-4 9.34E-4 2.83E-5 0.0 0.0 0.0 16585dft:scfen 1 1 1 0.0 2.25E-3 4.00E-3 3.61E-3 3.61E-3 3.61E-3 3.61E-3 0.0 0.0 0.0 16586dft:scf 1 1 1 0.15 0.15 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 16587dft:total 1 1 1 0.16 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 16588 16589 The average no. of pstat calls per process was 2.18D+02 16590 with a timing overhead of 1.09D-04s 16591 16592 16593 Task times cpu: 0.2s wall: 0.2s 16594 16595 16596 NWChem Input Module 16597 ------------------- 16598 16599 16600 16601 NWChem DFT Module 16602 ----------------- 16603 16604 16605 16606 16607 Summary of "ao basis" -> "ao basis" (cartesian) 16608 ------------------------------------------------------------------------------ 16609 Tag Description Shells Functions and Types 16610 ---------------- ------------------------------ ------ --------------------- 16611 Ar user specified 8 19 4s3p1d 16612 16613 16614 Caching 1-el integrals 16615 16616 General Information 16617 ------------------- 16618 SCF calculation type: DFT 16619 Wavefunction type: closed shell. 16620 No. of atoms : 1 16621 No. of electrons : 18 16622 Alpha electrons : 9 16623 Beta electrons : 9 16624 Charge : 0 16625 Spin multiplicity: 1 16626 Use of symmetry is: off; symmetry adaption is: off 16627 Maximum number of iterations: 30 16628 AO basis - number of functions: 19 16629 number of shells: 8 16630 Convergence on energy requested: 1.00D-06 16631 Convergence on density requested: 1.00D-05 16632 Convergence on gradient requested: 5.00D-04 16633 16634 XC Information 16635 -------------- 16636 Slater Exchange Functional 1.000 local 16637 VWN V Correlation Functional 1.000 local 16638 16639 Grid Information 16640 ---------------- 16641 Grid used for XC integration: medium 16642 Radial quadrature: Mura-Knowles 16643 Angular quadrature: Lebedev. 16644 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 16645 --- ---------- --------- --------- --------- 16646 Ar 1.00 88 4.0 590 16647 Grid pruning is: on 16648 Number of quadrature shells: 88 16649 Spatial weights used: Erf1 16650 16651 Convergence Information 16652 ----------------------- 16653 Convergence aids based upon iterative change in 16654 total energy or number of iterations. 16655 Levelshifting, if invoked, occurs when the 16656 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 16657 DIIS, if invoked, will attempt to extrapolate 16658 using up to (NFOCK): 10 stored Fock matrices. 16659 16660 Damping( 0%) Levelshifting(0.5) DIIS 16661 --------------- ------------------- --------------- 16662 dE on: start ASAP start 16663 dE off: 2 iters 30 iters 30 iters 16664 16665 16666 Screening Tolerance Information 16667 ------------------------------- 16668 Density screening/tol_rho: 1.00D-10 16669 AO Gaussian exp screening on grid/accAOfunc: 14 16670 CD Gaussian exp screening on grid/accCDfunc: 20 16671 XC Gaussian exp screening on grid/accXCfunc: 20 16672 Schwarz screening/accCoul: 1.00D-08 16673 16674 ================================== 16675 === Current Density Functional === 16676 ================================== 16677 16678 1.00000000 Hartree-Fock Exchange 16679 1.00000000 PBE Correlation (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) 16680 16681 Superposition of Atomic Density Guess 16682 ------------------------------------- 16683 16684 Sum of atomic energies: -526.71772032 16685 16686 Non-variational initial energy 16687 ------------------------------ 16688 16689 Total energy = -526.717720 16690 1-e energy = -727.986939 16691 2-e energy = 201.269218 16692 HOMO = -0.592639 16693 LUMO = 0.610043 16694 16695 Time after variat. SCF: 8.7 16696 Time prior to 1st pass: 8.7 16697 16698 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 16699 Record size in doubles = 12289 No. of grid_pts per rec = 3070 16700 Max. records in memory = 6 Max. recs in file = 253312716 16701 16702 16703 Memory utilization after 1st SCF pass: 16704 Heap Space remaining (MW): 13.03 13031073 16705 Stack Space remaining (MW): 13.11 13107002 16706 16707 convergence iter energy DeltaE RMS-Dens Diis-err time 16708 ---------------- ----- ----------------- --------- --------- --------- ------ 16709 d= 0,ls=0.0,diis 1 -527.4266037216 -5.27D+02 3.66D-03 5.71D-03 8.7 16710 d= 0,ls=0.0,diis 2 -527.4270915432 -4.88D-04 7.92D-04 2.54D-04 8.7 16711 d= 0,ls=0.0,diis 3 -527.4271101220 -1.86D-05 8.66D-05 2.54D-06 8.7 16712 d= 0,ls=0.0,diis 4 -527.4271104503 -3.28D-07 1.07D-05 2.92D-08 8.8 16713 d= 0,ls=0.0,diis 5 -527.4271104537 -3.37D-09 6.62D-07 1.04D-10 8.8 16714 16715 16716 Total DFT energy = -527.427110453689 16717 One electron energy = -728.411241132592 16718 Coulomb energy = 231.828264669062 16719 Exchange-Corr. energy = -30.844133990159 16720 Nuclear repulsion energy = 0.000000000000 16721 16722 Numeric. integr. density = 18.000000111343 16723 16724 Total iterative time = 0.1s 16725 16726 16727 16728 DFT Final Molecular Orbital Analysis 16729 ------------------------------------ 16730 16731 Vector 1 Occ=2.000000D+00 E=-1.186014D+02 16732 MO Center= -6.8D-19, 1.6D-18, -2.7D-18, r^2= 2.8D-03 16733 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16734 ----- ------------ --------------- ----- ------------ --------------- 16735 1 0.996315 1 Ar s 16736 16737 Vector 2 Occ=2.000000D+00 E=-1.235448D+01 16738 MO Center= -5.7D-17, -2.1D-17, -1.4D-17, r^2= 5.6D-02 16739 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16740 ----- ------------ --------------- ----- ------------ --------------- 16741 2 1.053073 1 Ar s 1 -0.313920 1 Ar s 16742 16743 Vector 3 Occ=2.000000D+00 E=-9.604784D+00 16744 MO Center= -9.0D-18, 6.0D-18, 4.4D-17, r^2= 4.9D-02 16745 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16746 ----- ------------ --------------- ----- ------------ --------------- 16747 5 0.714335 1 Ar px 7 0.671388 1 Ar pz 16748 6 0.187421 1 Ar py 16749 16750 Vector 4 Occ=2.000000D+00 E=-9.604784D+00 16751 MO Center= 1.1D-17, 2.8D-17, -2.3D-17, r^2= 4.9D-02 16752 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16753 ----- ------------ --------------- ----- ------------ --------------- 16754 6 0.974897 1 Ar py 7 -0.204070 1 Ar pz 16755 16756 Vector 5 Occ=2.000000D+00 E=-9.604784D+00 16757 MO Center= 2.9D-17, 2.8D-17, -1.5D-17, r^2= 4.9D-02 16758 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16759 ----- ------------ --------------- ----- ------------ --------------- 16760 7 -0.709758 1 Ar pz 5 0.694114 1 Ar px 16761 16762 Vector 6 Occ=2.000000D+00 E=-1.319775D+00 16763 MO Center= 2.7D-16, -7.9D-17, 5.5D-18, r^2= 6.6D-01 16764 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16765 ----- ------------ --------------- ----- ------------ --------------- 16766 3 0.624419 1 Ar s 4 0.456778 1 Ar s 16767 2 0.388347 1 Ar s 16768 16769 Vector 7 Occ=2.000000D+00 E=-6.324266D-01 16770 MO Center= -5.6D-17, -1.3D-17, -4.9D-17, r^2= 9.2D-01 16771 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16772 ----- ------------ --------------- ----- ------------ --------------- 16773 8 0.644212 1 Ar px 9 0.421169 1 Ar py 16774 10 0.280164 1 Ar pz 11 0.259039 1 Ar px 16775 5 -0.248218 1 Ar px 12 0.169353 1 Ar py 16776 6 -0.162278 1 Ar py 16777 16778 Vector 8 Occ=2.000000D+00 E=-6.324266D-01 16779 MO Center= -1.5D-16, 6.6D-17, -3.7D-18, r^2= 9.2D-01 16780 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16781 ----- ------------ --------------- ----- ------------ --------------- 16782 9 0.689940 1 Ar py 8 -0.440808 1 Ar px 16783 12 0.277426 1 Ar py 6 -0.265836 1 Ar py 16784 11 -0.177250 1 Ar px 5 0.169845 1 Ar px 16785 16786 Vector 9 Occ=2.000000D+00 E=-6.324266D-01 16787 MO Center= -1.8D-16, -2.1D-17, 2.1D-16, r^2= 9.2D-01 16788 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16789 ----- ------------ --------------- ----- ------------ --------------- 16790 10 0.769309 1 Ar pz 13 0.309340 1 Ar pz 16791 7 -0.296418 1 Ar pz 8 -0.248120 1 Ar px 16792 16793 Vector 10 Occ=0.000000D+00 E= 5.901703D-01 16794 MO Center= 3.6D-17, 1.1D-16, -1.7D-17, r^2= 2.5D+00 16795 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16796 ----- ------------ --------------- ----- ------------ --------------- 16797 12 1.065874 1 Ar py 9 -0.931576 1 Ar py 16798 11 0.524753 1 Ar px 8 -0.458636 1 Ar px 16799 6 0.257972 1 Ar py 13 -0.243385 1 Ar pz 16800 10 0.212719 1 Ar pz 16801 16802 Vector 11 Occ=0.000000D+00 E= 5.901703D-01 16803 MO Center= 6.7D-16, -3.1D-16, 3.5D-17, r^2= 2.5D+00 16804 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16805 ----- ------------ --------------- ----- ------------ --------------- 16806 11 1.092882 1 Ar px 8 -0.955181 1 Ar px 16807 12 -0.518927 1 Ar py 9 0.453544 1 Ar py 16808 5 0.264508 1 Ar px 16809 16810 Vector 12 Occ=0.000000D+00 E= 5.901703D-01 16811 MO Center= -9.9D-17, -1.6D-17, 1.1D-16, r^2= 2.5D+00 16812 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16813 ----- ------------ --------------- ----- ------------ --------------- 16814 13 1.185091 1 Ar pz 10 -1.035772 1 Ar pz 16815 7 0.286825 1 Ar pz 12 0.255572 1 Ar py 16816 9 -0.223371 1 Ar py 16817 16818 Vector 13 Occ=0.000000D+00 E= 7.026561D-01 16819 MO Center= -6.7D-16, 2.1D-16, -1.4D-16, r^2= 1.7D+00 16820 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16821 ----- ------------ --------------- ----- ------------ --------------- 16822 4 1.968207 1 Ar s 3 -1.279368 1 Ar s 16823 14 -0.285414 1 Ar dxx 17 -0.285414 1 Ar dyy 16824 19 -0.285414 1 Ar dzz 16825 16826 Vector 14 Occ=0.000000D+00 E= 1.169970D+00 16827 MO Center= -6.8D-17, -4.7D-17, 1.0D-16, r^2= 5.8D-01 16828 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16829 ----- ------------ --------------- ----- ------------ --------------- 16830 14 0.971600 1 Ar dxx 19 -0.686535 1 Ar dzz 16831 17 -0.285065 1 Ar dyy 16832 16833 Vector 15 Occ=0.000000D+00 E= 1.169970D+00 16834 MO Center= -6.3D-17, -1.1D-16, 4.7D-17, r^2= 5.8D-01 16835 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16836 ----- ------------ --------------- ----- ------------ --------------- 16837 17 0.953446 1 Ar dyy 19 -0.721046 1 Ar dzz 16838 14 -0.232401 1 Ar dxx 16839 16840 Vector 16 Occ=0.000000D+00 E= 1.169970D+00 16841 MO Center= 2.6D-17, 1.0D-16, 3.1D-17, r^2= 5.8D-01 16842 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16843 ----- ------------ --------------- ----- ------------ --------------- 16844 18 1.651964 1 Ar dyz 16 0.483219 1 Ar dxz 16845 16846 Vector 17 Occ=0.000000D+00 E= 1.169970D+00 16847 MO Center= 6.9D-17, 6.5D-18, 2.8D-17, r^2= 5.8D-01 16848 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16849 ----- ------------ --------------- ----- ------------ --------------- 16850 16 1.545216 1 Ar dxz 15 0.595748 1 Ar dxy 16851 18 -0.498680 1 Ar dyz 16852 16853 Vector 18 Occ=0.000000D+00 E= 1.169970D+00 16854 MO Center= -7.0D-17, 2.4D-17, -9.1D-18, r^2= 5.8D-01 16855 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16856 ----- ------------ --------------- ----- ------------ --------------- 16857 15 1.620663 1 Ar dxy 16 -0.602328 1 Ar dxz 16858 16859 Vector 19 Occ=0.000000D+00 E= 4.652571D+00 16860 MO Center= 1.8D-17, 2.3D-18, 9.6D-18, r^2= 6.3D-01 16861 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16862 ----- ------------ --------------- ----- ------------ --------------- 16863 3 3.848811 1 Ar s 14 -2.020906 1 Ar dxx 16864 17 -2.020906 1 Ar dyy 19 -2.020906 1 Ar dzz 16865 4 0.889251 1 Ar s 2 0.673974 1 Ar s 16866 1 -0.196414 1 Ar s 16867 16868 ----------------------- 16869 Performance information 16870 ----------------------- 16871 16872 Timer overhead = 5.00D-07 seconds/call 16873 16874 Nr. of calls CPU time (s) Wall time (s) GFlops 16875 --------------- ------------------- ------------------------------ ------------------- 16876Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 16877dft: 1-e 5 5 5 0.0 0.0 0.0 2.29E-4 2.31E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 16878dft: gues 1 1 1 3.20E-2 3.22E-2 3.30E-2 3.35E-2 3.35E-2 3.35E-2 3.35E-2 0.0 0.0 0.0 16879dft: xc 5 5 5 0.13 0.14 0.14 0.14 0.14 0.14 2.82E-2 0.0 0.0 0.0 16880dft:xcrho 40 47 50 1.20E-2 1.40E-2 1.60E-2 1.38E-2 1.45E-2 1.54E-2 3.07E-4 0.0 0.0 0.0 16881dft:tabcd 40 47 50 1.80E-2 2.07E-2 2.30E-2 1.87E-2 2.05E-2 2.19E-2 4.39E-4 0.0 0.0 0.0 16882dft:ebf 40 47 50 1.50E-2 1.77E-2 2.30E-2 1.67E-2 1.86E-2 2.15E-2 4.30E-4 0.0 0.0 0.0 16883dft:excf 40 47 50 1.30E-2 1.45E-2 1.50E-2 1.30E-2 1.36E-2 1.41E-2 2.82E-4 0.0 0.0 0.0 16884dft:diag 6 6 6 0.0 0.0 0.0 3.98E-4 3.98E-4 3.99E-4 6.64E-5 0.0 0.0 0.0 16885dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.84E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 16886dft:bld12 5 5 5 0.0 0.0 0.0 5.05E-4 5.06E-4 5.06E-4 1.01E-4 0.0 0.0 0.0 16887dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.78E-3 1.78E-3 1.78E-3 3.57E-4 0.0 0.0 0.0 16888dft:fockb 5 5 5 0.13 0.14 0.14 0.14 0.14 0.14 2.83E-2 0.0 0.0 0.0 16889dft:dgemm 41 41 41 9.99E-4 9.99E-4 1.00E-3 1.10E-3 1.14E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 16890dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 3.61E-3 3.61E-3 3.61E-3 3.61E-3 0.0 0.0 0.0 16891dft:scf 1 1 1 0.17 0.18 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 16892dft:total 1 1 1 0.19 0.19 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 16893 16894 The average no. of pstat calls per process was 2.69D+02 16895 with a timing overhead of 1.34D-04s 16896 16897 16898 Task times cpu: 0.2s wall: 0.2s 16899 16900 16901 NWChem Input Module 16902 ------------------- 16903 16904 16905 16906 NWChem DFT Module 16907 ----------------- 16908 16909 16910 16911 16912 Summary of "ao basis" -> "ao basis" (cartesian) 16913 ------------------------------------------------------------------------------ 16914 Tag Description Shells Functions and Types 16915 ---------------- ------------------------------ ------ --------------------- 16916 Ar user specified 8 19 4s3p1d 16917 16918 16919 Caching 1-el integrals 16920 16921 General Information 16922 ------------------- 16923 SCF calculation type: DFT 16924 Wavefunction type: closed shell. 16925 No. of atoms : 1 16926 No. of electrons : 18 16927 Alpha electrons : 9 16928 Beta electrons : 9 16929 Charge : 0 16930 Spin multiplicity: 1 16931 Use of symmetry is: off; symmetry adaption is: off 16932 Maximum number of iterations: 30 16933 AO basis - number of functions: 19 16934 number of shells: 8 16935 Convergence on energy requested: 1.00D-06 16936 Convergence on density requested: 1.00D-05 16937 Convergence on gradient requested: 5.00D-04 16938 16939 XC Information 16940 -------------- 16941 Slater Exchange Functional 1.000 local 16942 VWN V Correlation Functional 1.000 local 16943 16944 Grid Information 16945 ---------------- 16946 Grid used for XC integration: medium 16947 Radial quadrature: Mura-Knowles 16948 Angular quadrature: Lebedev. 16949 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 16950 --- ---------- --------- --------- --------- 16951 Ar 1.00 88 4.0 590 16952 Grid pruning is: on 16953 Number of quadrature shells: 88 16954 Spatial weights used: Erf1 16955 16956 Convergence Information 16957 ----------------------- 16958 Convergence aids based upon iterative change in 16959 total energy or number of iterations. 16960 Levelshifting, if invoked, occurs when the 16961 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 16962 DIIS, if invoked, will attempt to extrapolate 16963 using up to (NFOCK): 10 stored Fock matrices. 16964 16965 Damping( 0%) Levelshifting(0.5) DIIS 16966 --------------- ------------------- --------------- 16967 dE on: start ASAP start 16968 dE off: 2 iters 30 iters 30 iters 16969 16970 16971 Screening Tolerance Information 16972 ------------------------------- 16973 Density screening/tol_rho: 1.00D-10 16974 AO Gaussian exp screening on grid/accAOfunc: 14 16975 CD Gaussian exp screening on grid/accCDfunc: 20 16976 XC Gaussian exp screening on grid/accXCfunc: 20 16977 Schwarz screening/accCoul: 1.00D-08 16978 16979 ================================== 16980 === Current Density Functional === 16981 ================================== 16982 16983 1.00000000 Hartree-Fock Exchange 16984 1.00000000 PKZB Correlation (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) 16985 16986 Superposition of Atomic Density Guess 16987 ------------------------------------- 16988 16989 Sum of atomic energies: -526.71772032 16990 16991 Non-variational initial energy 16992 ------------------------------ 16993 16994 Total energy = -526.717720 16995 1-e energy = -727.986939 16996 2-e energy = 201.269218 16997 HOMO = -0.592639 16998 LUMO = 0.610043 16999 17000 Time after variat. SCF: 8.8 17001 Time prior to 1st pass: 8.8 17002 17003 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 17004 Record size in doubles = 12289 No. of grid_pts per rec = 3070 17005 Max. records in memory = 6 Max. recs in file = 253312716 17006 17007 17008 Memory utilization after 1st SCF pass: 17009 Heap Space remaining (MW): 13.03 13031073 17010 Stack Space remaining (MW): 13.11 13107002 17011 17012 convergence iter energy DeltaE RMS-Dens Diis-err time 17013 ---------------- ----- ----------------- --------- --------- --------- ------ 17014 d= 0,ls=0.0,diis 1 -527.4427984464 -5.27D+02 3.63D-03 5.73D-03 8.9 17015 d= 0,ls=0.0,diis 2 -527.4432810824 -4.83D-04 7.89D-04 2.50D-04 8.9 17016 d= 0,ls=0.0,diis 3 -527.4432994139 -1.83D-05 8.82D-05 2.62D-06 9.0 17017 d= 0,ls=0.0,diis 4 -527.4432997556 -3.42D-07 1.10D-05 3.11D-08 9.0 17018 d= 0,ls=0.0,diis 5 -527.4432997592 -3.58D-09 6.32D-07 9.51D-11 9.0 17019 17020 17021 Total DFT energy = -527.443299759203 17022 One electron energy = -728.407811937035 17023 Coulomb energy = 231.824627950569 17024 Exchange-Corr. energy = -30.860115772737 17025 Nuclear repulsion energy = 0.000000000000 17026 17027 Numeric. integr. density = 18.000000111376 17028 17029 Total iterative time = 0.2s 17030 17031 17032 17033 DFT Final Molecular Orbital Analysis 17034 ------------------------------------ 17035 17036 Vector 1 Occ=2.000000D+00 E=-1.186047D+02 17037 MO Center= 1.1D-18, 2.0D-18, -2.0D-18, r^2= 2.8D-03 17038 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17039 ----- ------------ --------------- ----- ------------ --------------- 17040 1 0.996317 1 Ar s 17041 17042 Vector 2 Occ=2.000000D+00 E=-1.235584D+01 17043 MO Center= 6.7D-17, 8.8D-17, 2.0D-16, r^2= 5.6D-02 17044 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17045 ----- ------------ --------------- ----- ------------ --------------- 17046 2 1.053091 1 Ar s 1 -0.313921 1 Ar s 17047 17048 Vector 3 Occ=2.000000D+00 E=-9.605329D+00 17049 MO Center= 3.7D-17, 3.9D-17, -9.2D-17, r^2= 4.9D-02 17050 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17051 ----- ------------ --------------- ----- ------------ --------------- 17052 7 0.823894 1 Ar pz 6 -0.428487 1 Ar py 17053 5 -0.365740 1 Ar px 17054 17055 Vector 4 Occ=2.000000D+00 E=-9.605329D+00 17056 MO Center= -5.3D-17, 1.0D-17, -3.4D-17, r^2= 4.9D-02 17057 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17058 ----- ------------ --------------- ----- ------------ --------------- 17059 5 0.924643 1 Ar px 7 0.365847 1 Ar pz 17060 17061 Vector 5 Occ=2.000000D+00 E=-9.605329D+00 17062 MO Center= 9.5D-18, -1.1D-16, -6.2D-17, r^2= 4.9D-02 17063 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17064 ----- ------------ --------------- ----- ------------ --------------- 17065 6 0.897334 1 Ar py 7 0.428396 1 Ar pz 17066 17067 Vector 6 Occ=2.000000D+00 E=-1.320328D+00 17068 MO Center= -1.5D-16, 2.3D-17, -1.3D-16, r^2= 6.6D-01 17069 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17070 ----- ------------ --------------- ----- ------------ --------------- 17071 3 0.624138 1 Ar s 4 0.457053 1 Ar s 17072 2 0.388312 1 Ar s 17073 17074 Vector 7 Occ=2.000000D+00 E=-6.326900D-01 17075 MO Center= 1.5D-16, 2.6D-17, -2.6D-17, r^2= 9.3D-01 17076 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17077 ----- ------------ --------------- ----- ------------ --------------- 17078 8 0.772386 1 Ar px 11 0.310640 1 Ar px 17079 5 -0.297603 1 Ar px 9 0.260951 1 Ar py 17080 17081 Vector 8 Occ=2.000000D+00 E=-6.326900D-01 17082 MO Center= -1.3D-16, 4.2D-17, -1.8D-16, r^2= 9.3D-01 17083 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17084 ----- ------------ --------------- ----- ------------ --------------- 17085 9 0.739922 1 Ar py 12 0.297583 1 Ar py 17086 6 -0.285095 1 Ar py 8 -0.272459 1 Ar px 17087 10 -0.221577 1 Ar pz 17088 17089 Vector 9 Occ=2.000000D+00 E=-6.326900D-01 17090 MO Center= -4.0D-17, 9.2D-17, 1.0D-16, r^2= 9.3D-01 17091 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17092 ----- ------------ --------------- ----- ------------ --------------- 17093 10 0.784589 1 Ar pz 13 0.315548 1 Ar pz 17094 7 -0.302305 1 Ar pz 9 0.235022 1 Ar py 17095 17096 Vector 10 Occ=0.000000D+00 E= 5.908546D-01 17097 MO Center= -7.3D-16, -7.4D-18, -3.1D-17, r^2= 2.5D+00 17098 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17099 ----- ------------ --------------- ----- ------------ --------------- 17100 11 1.212082 1 Ar px 8 -1.059408 1 Ar px 17101 5 0.293369 1 Ar px 17102 17103 Vector 11 Occ=0.000000D+00 E= 5.908546D-01 17104 MO Center= -5.1D-17, 3.7D-16, 3.4D-17, r^2= 2.5D+00 17105 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17106 ----- ------------ --------------- ----- ------------ --------------- 17107 12 1.172560 1 Ar py 9 -1.024863 1 Ar py 17108 13 0.306999 1 Ar pz 6 0.283804 1 Ar py 17109 10 -0.268329 1 Ar pz 17110 17111 Vector 12 Occ=0.000000D+00 E= 5.908546D-01 17112 MO Center= -9.2D-17, 4.2D-17, -3.9D-16, r^2= 2.5D+00 17113 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17114 ----- ------------ --------------- ----- ------------ --------------- 17115 13 1.173154 1 Ar pz 10 -1.025382 1 Ar pz 17116 12 -0.307192 1 Ar py 7 0.283947 1 Ar pz 17117 9 0.268498 1 Ar py 17118 17119 Vector 13 Occ=0.000000D+00 E= 7.043173D-01 17120 MO Center= 7.3D-16, -4.2D-16, 3.0D-16, r^2= 1.7D+00 17121 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17122 ----- ------------ --------------- ----- ------------ --------------- 17123 4 1.967884 1 Ar s 3 -1.280565 1 Ar s 17124 14 -0.284837 1 Ar dxx 17 -0.284837 1 Ar dyy 17125 19 -0.284837 1 Ar dzz 17126 17127 Vector 14 Occ=0.000000D+00 E= 1.170439D+00 17128 MO Center= -7.1D-19, -6.1D-17, -5.1D-17, r^2= 5.8D-01 17129 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17130 ----- ------------ --------------- ----- ------------ --------------- 17131 19 0.943829 1 Ar dzz 17 -0.756205 1 Ar dyy 17132 14 -0.187624 1 Ar dxx 17133 17134 Vector 15 Occ=0.000000D+00 E= 1.170439D+00 17135 MO Center= 9.0D-18, -5.6D-17, -2.6D-17, r^2= 5.8D-01 17136 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17137 ----- ------------ --------------- ----- ------------ --------------- 17138 14 0.913708 1 Ar dxx 18 -0.624291 1 Ar dyz 17139 17 -0.596139 1 Ar dyy 19 -0.317569 1 Ar dzz 17140 16 -0.167203 1 Ar dxz 17141 17142 Vector 16 Occ=0.000000D+00 E= 1.170439D+00 17143 MO Center= 1.1D-17, 1.8D-17, 5.9D-17, r^2= 5.8D-01 17144 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17145 ----- ------------ --------------- ----- ------------ --------------- 17146 18 1.557317 1 Ar dyz 16 0.391126 1 Ar dxz 17147 14 0.360402 1 Ar dxx 17 -0.269637 1 Ar dyy 17148 17149 Vector 17 Occ=0.000000D+00 E= 1.170439D+00 17150 MO Center= 1.2D-16, -2.4D-17, 9.3D-17, r^2= 5.8D-01 17151 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17152 ----- ------------ --------------- ----- ------------ --------------- 17153 16 1.666577 1 Ar dxz 18 -0.420975 1 Ar dyz 17154 15 0.212464 1 Ar dxy 17155 17156 Vector 18 Occ=0.000000D+00 E= 1.170439D+00 17157 MO Center= 6.3D-17, 3.2D-17, -1.2D-18, r^2= 5.8D-01 17158 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17159 ----- ------------ --------------- ----- ------------ --------------- 17160 15 1.718834 1 Ar dxy 16 -0.202648 1 Ar dxz 17161 17162 Vector 19 Occ=0.000000D+00 E= 4.654959D+00 17163 MO Center= -3.6D-18, 1.3D-17, -1.1D-17, r^2= 6.3D-01 17164 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17165 ----- ------------ --------------- ----- ------------ --------------- 17166 3 3.848457 1 Ar s 14 -2.020987 1 Ar dxx 17167 17 -2.020987 1 Ar dyy 19 -2.020987 1 Ar dzz 17168 4 0.889825 1 Ar s 2 0.673969 1 Ar s 17169 1 -0.196384 1 Ar s 17170 17171 ----------------------- 17172 Performance information 17173 ----------------------- 17174 17175 Timer overhead = 5.00D-07 seconds/call 17176 17177 Nr. of calls CPU time (s) Wall time (s) GFlops 17178 --------------- ------------------- ------------------------------ ------------------- 17179Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 17180dft: 1-e 5 5 5 0.0 0.0 0.0 2.28E-4 2.29E-4 2.29E-4 4.59E-5 0.0 0.0 0.0 17181dft: gues 1 1 1 3.10E-2 3.20E-2 3.30E-2 3.33E-2 3.33E-2 3.34E-2 3.34E-2 0.0 0.0 0.0 17182dft: xc 5 5 5 0.17 0.17 0.17 0.18 0.18 0.18 3.50E-2 0.0 0.0 0.0 17183dft:xcrho 30 47 70 3.20E-2 3.47E-2 3.60E-2 3.38E-2 3.47E-2 3.53E-2 5.05E-4 0.0 0.0 0.0 17184dft:tabcd 30 47 70 1.60E-2 1.97E-2 2.20E-2 2.15E-2 2.27E-2 2.45E-2 3.50E-4 0.0 0.0 0.0 17185dft:ebf 30 47 70 1.70E-2 2.05E-2 2.60E-2 1.71E-2 1.90E-2 2.36E-2 3.36E-4 0.0 0.0 0.0 17186dft:excf 30 47 70 1.80E-2 2.15E-2 2.50E-2 1.94E-2 2.05E-2 2.16E-2 3.08E-4 0.0 0.0 0.0 17187dft:diag 6 6 6 0.0 0.0 0.0 3.98E-4 4.00E-4 4.01E-4 6.68E-5 0.0 0.0 0.0 17188dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.65E-5 3.96E-5 7.92E-6 0.0 0.0 0.0 17189dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 5.09E-4 5.10E-4 5.12E-4 1.02E-4 0.0 0.0 0.0 17190dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 1.77E-3 1.77E-3 1.77E-3 3.55E-4 0.0 0.0 0.0 17191dft:fockb 5 5 5 0.17 0.17 0.17 0.18 0.18 0.18 3.51E-2 0.0 0.0 0.0 17192dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.09E-3 1.13E-3 1.14E-3 2.79E-5 0.0 0.0 0.0 17193dft:scfen 1 1 1 2.00E-3 2.75E-3 4.00E-3 3.55E-3 3.55E-3 3.55E-3 3.55E-3 0.0 0.0 0.0 17194dft:scf 1 1 1 0.21 0.21 0.21 0.22 0.22 0.22 0.22 0.0 0.0 0.0 17195dft:total 1 1 1 0.22 0.22 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 17196 17197 The average no. of pstat calls per process was 2.69D+02 17198 with a timing overhead of 1.34D-04s 17199 17200 17201 Task times cpu: 0.2s wall: 0.2s 17202 17203 17204 NWChem Input Module 17205 ------------------- 17206 17207 17208 17209 NWChem DFT Module 17210 ----------------- 17211 17212 17213 17214 17215 Summary of "ao basis" -> "ao basis" (cartesian) 17216 ------------------------------------------------------------------------------ 17217 Tag Description Shells Functions and Types 17218 ---------------- ------------------------------ ------ --------------------- 17219 Ar user specified 8 19 4s3p1d 17220 17221 17222 Caching 1-el integrals 17223 17224 General Information 17225 ------------------- 17226 SCF calculation type: DFT 17227 Wavefunction type: closed shell. 17228 No. of atoms : 1 17229 No. of electrons : 18 17230 Alpha electrons : 9 17231 Beta electrons : 9 17232 Charge : 0 17233 Spin multiplicity: 1 17234 Use of symmetry is: off; symmetry adaption is: off 17235 Maximum number of iterations: 30 17236 AO basis - number of functions: 19 17237 number of shells: 8 17238 Convergence on energy requested: 1.00D-06 17239 Convergence on density requested: 1.00D-05 17240 Convergence on gradient requested: 5.00D-04 17241 17242 XC Information 17243 -------------- 17244 Slater Exchange Functional 1.000 local 17245 VWN V Correlation Functional 1.000 local 17246 17247 Grid Information 17248 ---------------- 17249 Grid used for XC integration: medium 17250 Radial quadrature: Mura-Knowles 17251 Angular quadrature: Lebedev. 17252 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 17253 --- ---------- --------- --------- --------- 17254 Ar 1.00 88 4.0 590 17255 Grid pruning is: on 17256 Number of quadrature shells: 88 17257 Spatial weights used: Erf1 17258 17259 Convergence Information 17260 ----------------------- 17261 Convergence aids based upon iterative change in 17262 total energy or number of iterations. 17263 Levelshifting, if invoked, occurs when the 17264 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 17265 DIIS, if invoked, will attempt to extrapolate 17266 using up to (NFOCK): 10 stored Fock matrices. 17267 17268 Damping( 0%) Levelshifting(0.5) DIIS 17269 --------------- ------------------- --------------- 17270 dE on: start ASAP start 17271 dE off: 2 iters 30 iters 30 iters 17272 17273 17274 Screening Tolerance Information 17275 ------------------------------- 17276 Density screening/tol_rho: 1.00D-10 17277 AO Gaussian exp screening on grid/accAOfunc: 14 17278 CD Gaussian exp screening on grid/accCDfunc: 20 17279 XC Gaussian exp screening on grid/accXCfunc: 20 17280 Schwarz screening/accCoul: 1.00D-08 17281 17282 ================================== 17283 === Current Density Functional === 17284 ================================== 17285 17286 1.00000000 Hartree-Fock Exchange 17287 1.00000000 SOGGA11 Correlation (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) 17288 17289 Superposition of Atomic Density Guess 17290 ------------------------------------- 17291 17292 Sum of atomic energies: -526.71772032 17293 17294 Non-variational initial energy 17295 ------------------------------ 17296 17297 Total energy = -526.717720 17298 1-e energy = -727.986939 17299 2-e energy = 201.269218 17300 HOMO = -0.592639 17301 LUMO = 0.610043 17302 17303 Time after variat. SCF: 9.1 17304 Time prior to 1st pass: 9.1 17305 17306 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 17307 Record size in doubles = 12289 No. of grid_pts per rec = 3070 17308 Max. records in memory = 6 Max. recs in file = 253312716 17309 17310 17311 Memory utilization after 1st SCF pass: 17312 Heap Space remaining (MW): 13.03 13031073 17313 Stack Space remaining (MW): 13.11 13107002 17314 17315 convergence iter energy DeltaE RMS-Dens Diis-err time 17316 ---------------- ----- ----------------- --------- --------- --------- ------ 17317 d= 0,ls=0.0,diis 1 -528.5479666029 -5.29D+02 7.23D-03 5.20D-02 9.1 17318 d= 0,ls=0.0,diis 2 -528.5500573905 -2.09D-03 1.48D-03 8.01D-04 9.1 17319 d= 0,ls=0.0,diis 3 -528.5501108993 -5.35D-05 1.99D-04 1.46D-05 9.2 17320 d= 0,ls=0.0,diis 4 -528.5501126372 -1.74D-06 1.55D-05 9.55D-08 9.2 17321 d= 0,ls=0.0,diis 5 -528.5501126444 -7.19D-09 1.33D-06 4.03D-10 9.2 17322 17323 17324 Total DFT energy = -528.550112644363 17325 One electron energy = -728.661849254377 17326 Coulomb energy = 232.106684314276 17327 Exchange-Corr. energy = -31.994947704262 17328 Nuclear repulsion energy = 0.000000000000 17329 17330 Numeric. integr. density = 18.000000107381 17331 17332 Total iterative time = 0.1s 17333 17334 17335 17336 DFT Final Molecular Orbital Analysis 17337 ------------------------------------ 17338 17339 Vector 1 Occ=2.000000D+00 E=-1.188111D+02 17340 MO Center= 9.7D-19, -2.4D-18, -1.4D-18, r^2= 2.8D-03 17341 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17342 ----- ------------ --------------- ----- ------------ --------------- 17343 1 0.996563 1 Ar s 17344 17345 Vector 2 Occ=2.000000D+00 E=-1.238394D+01 17346 MO Center= 2.1D-17, -1.0D-16, 1.8D-17, r^2= 5.6D-02 17347 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17348 ----- ------------ --------------- ----- ------------ --------------- 17349 2 1.055167 1 Ar s 1 -0.314050 1 Ar s 17350 17351 Vector 3 Occ=2.000000D+00 E=-9.615867D+00 17352 MO Center= 9.1D-18, 1.7D-17, -4.0D-17, r^2= 4.9D-02 17353 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17354 ----- ------------ --------------- ----- ------------ --------------- 17355 7 0.871851 1 Ar pz 6 -0.474711 1 Ar py 17356 17357 Vector 4 Occ=2.000000D+00 E=-9.615867D+00 17358 MO Center= -2.8D-17, 1.5D-17, 1.9D-17, r^2= 4.9D-02 17359 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17360 ----- ------------ --------------- ----- ------------ --------------- 17361 5 0.975277 1 Ar px 7 -0.183142 1 Ar pz 17362 17363 Vector 5 Occ=2.000000D+00 E=-9.615867D+00 17364 MO Center= 1.8D-17, 4.3D-17, 4.0D-17, r^2= 4.9D-02 17365 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17366 ----- ------------ --------------- ----- ------------ --------------- 17367 6 0.871411 1 Ar py 7 0.451317 1 Ar pz 17368 5 0.185224 1 Ar px 17369 17370 Vector 6 Occ=2.000000D+00 E=-1.323537D+00 17371 MO Center= -8.3D-17, -1.5D-16, 3.5D-17, r^2= 6.5D-01 17372 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17373 ----- ------------ --------------- ----- ------------ --------------- 17374 3 0.611842 1 Ar s 4 0.446938 1 Ar s 17375 2 0.383713 1 Ar s 17376 17377 Vector 7 Occ=2.000000D+00 E=-6.318936D-01 17378 MO Center= 9.2D-17, -2.6D-17, 1.8D-18, r^2= 9.2D-01 17379 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17380 ----- ------------ --------------- ----- ------------ --------------- 17381 8 0.527314 1 Ar px 9 0.522340 1 Ar py 17382 10 0.358428 1 Ar pz 11 0.206921 1 Ar px 17383 12 0.204969 1 Ar py 5 -0.202131 1 Ar px 17384 6 -0.200224 1 Ar py 17385 17386 Vector 8 Occ=2.000000D+00 E=-6.318936D-01 17387 MO Center= -8.5D-17, 7.7D-17, 2.0D-17, r^2= 9.2D-01 17388 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17389 ----- ------------ --------------- ----- ------------ --------------- 17390 9 0.608816 1 Ar py 8 -0.550133 1 Ar px 17391 12 0.238903 1 Ar py 6 -0.233372 1 Ar py 17392 11 -0.215876 1 Ar px 5 0.210878 1 Ar px 17393 17394 Vector 9 Occ=2.000000D+00 E=-6.318936D-01 17395 MO Center= -3.0D-17, 6.0D-17, -1.4D-16, r^2= 9.2D-01 17396 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17397 ----- ------------ --------------- ----- ------------ --------------- 17398 10 0.738128 1 Ar pz 8 -0.314107 1 Ar px 17399 13 0.289646 1 Ar pz 7 -0.282940 1 Ar pz 17400 9 -0.189404 1 Ar py 17401 17402 Vector 10 Occ=0.000000D+00 E= 5.938255D-01 17403 MO Center= 4.7D-16, -7.6D-17, 6.5D-17, r^2= 2.5D+00 17404 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17405 ----- ------------ --------------- ----- ------------ --------------- 17406 11 1.203051 1 Ar px 8 -1.046127 1 Ar px 17407 5 0.288396 1 Ar px 13 0.158770 1 Ar pz 17408 17409 Vector 11 Occ=0.000000D+00 E= 5.938255D-01 17410 MO Center= -6.2D-17, -3.7D-16, -4.5D-17, r^2= 2.5D+00 17411 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17412 ----- ------------ --------------- ----- ------------ --------------- 17413 12 1.205293 1 Ar py 9 -1.048077 1 Ar py 17414 6 0.288933 1 Ar py 17415 17416 Vector 12 Occ=0.000000D+00 E= 5.938255D-01 17417 MO Center= -2.1D-16, -2.2D-16, 1.6D-15, r^2= 2.5D+00 17418 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17419 ----- ------------ --------------- ----- ------------ --------------- 17420 13 1.196427 1 Ar pz 10 -1.040367 1 Ar pz 17421 7 0.286808 1 Ar pz 11 -0.152653 1 Ar px 17422 17423 Vector 13 Occ=0.000000D+00 E= 7.328163D-01 17424 MO Center= -1.7D-16, 3.8D-16, -1.7D-15, r^2= 1.7D+00 17425 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17426 ----- ------------ --------------- ----- ------------ --------------- 17427 4 1.967762 1 Ar s 3 -1.285324 1 Ar s 17428 14 -0.281233 1 Ar dxx 17 -0.281233 1 Ar dyy 17429 19 -0.281233 1 Ar dzz 17430 17431 Vector 14 Occ=0.000000D+00 E= 1.161262D+00 17432 MO Center= 8.5D-18, -2.0D-16, 2.0D-16, r^2= 5.8D-01 17433 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17434 ----- ------------ --------------- ----- ------------ --------------- 17435 18 1.597837 1 Ar dyz 15 -0.539792 1 Ar dxy 17436 16 -0.318822 1 Ar dxz 17437 17438 Vector 15 Occ=0.000000D+00 E= 1.161262D+00 17439 MO Center= -1.7D-16, 4.2D-16, -3.2D-17, r^2= 5.8D-01 17440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17441 ----- ------------ --------------- ----- ------------ --------------- 17442 15 1.629704 1 Ar dxy 18 0.546782 1 Ar dyz 17443 17444 Vector 16 Occ=0.000000D+00 E= 1.161262D+00 17445 MO Center= -3.6D-18, 9.0D-17, 1.0D-16, r^2= 5.8D-01 17446 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17447 ----- ------------ --------------- ----- ------------ --------------- 17448 16 1.153633 1 Ar dxz 17 0.698183 1 Ar dyy 17449 19 -0.498829 1 Ar dzz 18 0.275539 1 Ar dyz 17450 15 -0.202847 1 Ar dxy 14 -0.199354 1 Ar dxx 17451 17452 Vector 17 Occ=0.000000D+00 E= 1.161262D+00 17453 MO Center= 1.1D-17, 1.8D-16, -1.9D-17, r^2= 5.8D-01 17454 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17455 ----- ------------ --------------- ----- ------------ --------------- 17456 16 1.250381 1 Ar dxz 17 -0.646000 1 Ar dyy 17457 19 0.526848 1 Ar dzz 17458 17459 Vector 18 Occ=0.000000D+00 E= 1.161262D+00 17460 MO Center= -7.2D-17, -1.2D-17, -1.4D-16, r^2= 5.8D-01 17461 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17462 ----- ------------ --------------- ----- ------------ --------------- 17463 14 0.962897 1 Ar dxx 19 -0.674838 1 Ar dzz 17464 17 -0.288060 1 Ar dyy 18 0.232543 1 Ar dyz 17465 17466 Vector 19 Occ=0.000000D+00 E= 4.622689D+00 17467 MO Center= 9.9D-18, 8.1D-18, -4.0D-18, r^2= 6.4D-01 17468 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17469 ----- ------------ --------------- ----- ------------ --------------- 17470 3 3.848684 1 Ar s 14 -2.021357 1 Ar dxx 17471 17 -2.021357 1 Ar dyy 19 -2.021357 1 Ar dzz 17472 4 0.895213 1 Ar s 2 0.673353 1 Ar s 17473 1 -0.195693 1 Ar s 17474 17475 ----------------------- 17476 Performance information 17477 ----------------------- 17478 17479 Timer overhead = 5.00D-07 seconds/call 17480 17481 Nr. of calls CPU time (s) Wall time (s) GFlops 17482 --------------- ------------------- ------------------------------ ------------------- 17483Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 17484dft: 1-e 5 5 5 0.0 0.0 0.0 2.26E-4 2.28E-4 2.30E-4 4.60E-5 0.0 0.0 0.0 17485dft: gues 1 1 1 3.20E-2 3.30E-2 3.40E-2 3.35E-2 3.35E-2 3.35E-2 3.35E-2 0.0 0.0 0.0 17486dft: xc 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.84E-2 0.0 0.0 0.0 17487dft:xcrho 30 47 60 1.40E-2 1.52E-2 1.60E-2 1.44E-2 1.45E-2 1.47E-2 2.45E-4 0.0 0.0 0.0 17488dft:tabcd 30 47 60 1.90E-2 2.05E-2 2.30E-2 1.87E-2 2.02E-2 2.09E-2 3.48E-4 0.0 0.0 0.0 17489dft:ebf 30 47 60 1.50E-2 1.75E-2 2.40E-2 1.69E-2 1.87E-2 2.30E-2 3.84E-4 0.0 0.0 0.0 17490dft:excf 30 47 60 1.00E-2 1.35E-2 1.60E-2 1.36E-2 1.40E-2 1.47E-2 2.45E-4 0.0 0.0 0.0 17491dft:diag 6 6 6 0.0 0.0 0.0 3.98E-4 3.99E-4 4.00E-4 6.67E-5 0.0 0.0 0.0 17492dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.79E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 17493dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 5.07E-4 5.08E-4 5.08E-4 1.02E-4 0.0 0.0 0.0 17494dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 1.79E-3 1.79E-3 1.79E-3 3.58E-4 0.0 0.0 0.0 17495dft:fockb 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.85E-2 0.0 0.0 0.0 17496dft:dgemm 41 41 41 3.00E-3 3.00E-3 3.00E-3 1.11E-3 1.15E-3 1.17E-3 2.85E-5 0.0 0.0 0.0 17497dft:scfen 1 1 1 1.00E-3 2.75E-3 4.00E-3 3.57E-3 3.57E-3 3.57E-3 3.57E-3 0.0 0.0 0.0 17498dft:scf 1 1 1 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 17499dft:total 1 1 1 0.19 0.19 0.19 0.20 0.20 0.20 0.20 0.0 0.0 0.0 17500 17501 The average no. of pstat calls per process was 2.69D+02 17502 with a timing overhead of 1.34D-04s 17503 17504 17505 Task times cpu: 0.2s wall: 0.2s 17506 17507 17508 NWChem Input Module 17509 ------------------- 17510 17511 17512 17513 NWChem DFT Module 17514 ----------------- 17515 17516 17517 17518 17519 Summary of "ao basis" -> "ao basis" (cartesian) 17520 ------------------------------------------------------------------------------ 17521 Tag Description Shells Functions and Types 17522 ---------------- ------------------------------ ------ --------------------- 17523 Ar user specified 8 19 4s3p1d 17524 17525 17526 Caching 1-el integrals 17527 17528 General Information 17529 ------------------- 17530 SCF calculation type: DFT 17531 Wavefunction type: closed shell. 17532 No. of atoms : 1 17533 No. of electrons : 18 17534 Alpha electrons : 9 17535 Beta electrons : 9 17536 Charge : 0 17537 Spin multiplicity: 1 17538 Use of symmetry is: off; symmetry adaption is: off 17539 Maximum number of iterations: 30 17540 AO basis - number of functions: 19 17541 number of shells: 8 17542 Convergence on energy requested: 1.00D-06 17543 Convergence on density requested: 1.00D-05 17544 Convergence on gradient requested: 5.00D-04 17545 17546 XC Information 17547 -------------- 17548 Slater Exchange Functional 1.000 local 17549 VWN V Correlation Functional 1.000 local 17550 17551 Grid Information 17552 ---------------- 17553 Grid used for XC integration: medium 17554 Radial quadrature: Mura-Knowles 17555 Angular quadrature: Lebedev. 17556 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 17557 --- ---------- --------- --------- --------- 17558 Ar 1.00 88 4.0 590 17559 Grid pruning is: on 17560 Number of quadrature shells: 88 17561 Spatial weights used: Erf1 17562 17563 Convergence Information 17564 ----------------------- 17565 Convergence aids based upon iterative change in 17566 total energy or number of iterations. 17567 Levelshifting, if invoked, occurs when the 17568 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 17569 DIIS, if invoked, will attempt to extrapolate 17570 using up to (NFOCK): 10 stored Fock matrices. 17571 17572 Damping( 0%) Levelshifting(0.5) DIIS 17573 --------------- ------------------- --------------- 17574 dE on: start ASAP start 17575 dE off: 2 iters 30 iters 30 iters 17576 17577 17578 Screening Tolerance Information 17579 ------------------------------- 17580 Density screening/tol_rho: 1.00D-10 17581 AO Gaussian exp screening on grid/accAOfunc: 14 17582 CD Gaussian exp screening on grid/accCDfunc: 20 17583 XC Gaussian exp screening on grid/accXCfunc: 20 17584 Schwarz screening/accCoul: 1.00D-08 17585 17586 ================================== 17587 === Current Density Functional === 17588 ================================== 17589 17590 1.00000000 Hartree-Fock Exchange 17591 1.00000000 SOGGA11-X Correlation (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) 17592 17593 Superposition of Atomic Density Guess 17594 ------------------------------------- 17595 17596 Sum of atomic energies: -526.71772032 17597 17598 Non-variational initial energy 17599 ------------------------------ 17600 17601 Total energy = -526.717720 17602 1-e energy = -727.986939 17603 2-e energy = 201.269218 17604 HOMO = -0.592639 17605 LUMO = 0.610043 17606 17607 Time after variat. SCF: 9.3 17608 Time prior to 1st pass: 9.3 17609 17610 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 17611 Record size in doubles = 12289 No. of grid_pts per rec = 3070 17612 Max. records in memory = 6 Max. recs in file = 253312716 17613 17614 17615 Memory utilization after 1st SCF pass: 17616 Heap Space remaining (MW): 13.03 13031073 17617 Stack Space remaining (MW): 13.11 13107002 17618 17619 convergence iter energy DeltaE RMS-Dens Diis-err time 17620 ---------------- ----- ----------------- --------- --------- --------- ------ 17621 d= 0,ls=0.0,diis 1 -528.3878156437 -5.28D+02 5.94D-03 5.66D-02 9.3 17622 d= 0,ls=0.0,diis 2 -528.3894008654 -1.59D-03 1.13D-03 5.32D-04 9.3 17623 d= 0,ls=0.0,diis 3 -528.3894324592 -3.16D-05 1.40D-04 8.59D-06 9.4 17624 d= 0,ls=0.0,diis 4 -528.3894333364 -8.77D-07 2.10D-05 1.47D-07 9.4 17625 d= 0,ls=0.0,diis 5 -528.3894333489 -1.24D-08 1.84D-06 7.33D-10 9.4 17626 17627 17628 Total DFT energy = -528.389433348871 17629 One electron energy = -728.576740208389 17630 Coulomb energy = 232.014721117175 17631 Exchange-Corr. energy = -31.827414257657 17632 Nuclear repulsion energy = 0.000000000000 17633 17634 Numeric. integr. density = 18.000000108748 17635 17636 Total iterative time = 0.1s 17637 17638 17639 17640 DFT Final Molecular Orbital Analysis 17641 ------------------------------------ 17642 17643 Vector 1 Occ=2.000000D+00 E=-1.187974D+02 17644 MO Center= -1.1D-18, 1.1D-18, 6.2D-20, r^2= 2.8D-03 17645 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17646 ----- ------------ --------------- ----- ------------ --------------- 17647 1 0.996647 1 Ar s 17648 17649 Vector 2 Occ=2.000000D+00 E=-1.237708D+01 17650 MO Center= -3.2D-17, -4.9D-17, 1.7D-17, r^2= 5.6D-02 17651 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17652 ----- ------------ --------------- ----- ------------ --------------- 17653 2 1.055390 1 Ar s 1 -0.313956 1 Ar s 17654 17655 Vector 3 Occ=2.000000D+00 E=-9.589578D+00 17656 MO Center= 4.0D-17, 6.7D-18, -2.6D-17, r^2= 4.9D-02 17657 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17658 ----- ------------ --------------- ----- ------------ --------------- 17659 5 0.886417 1 Ar px 6 0.384578 1 Ar py 17660 7 -0.251442 1 Ar pz 17661 17662 Vector 4 Occ=2.000000D+00 E=-9.589578D+00 17663 MO Center= -1.1D-17, 3.2D-17, 2.3D-17, r^2= 4.9D-02 17664 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17665 ----- ------------ --------------- ----- ------------ --------------- 17666 6 0.908839 1 Ar py 5 -0.320122 1 Ar px 17667 7 0.261520 1 Ar pz 17668 17669 Vector 5 Occ=2.000000D+00 E=-9.589578D+00 17670 MO Center= 1.5D-17, 1.5D-17, 5.5D-18, r^2= 4.9D-02 17671 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17672 ----- ------------ --------------- ----- ------------ --------------- 17673 7 0.930184 1 Ar pz 5 0.329614 1 Ar px 17674 6 -0.151562 1 Ar py 17675 17676 Vector 6 Occ=2.000000D+00 E=-1.321107D+00 17677 MO Center= 7.7D-17, -4.1D-17, -1.6D-17, r^2= 6.6D-01 17678 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17679 ----- ------------ --------------- ----- ------------ --------------- 17680 3 0.614197 1 Ar s 4 0.452433 1 Ar s 17681 2 0.384455 1 Ar s 17682 17683 Vector 7 Occ=2.000000D+00 E=-6.295372D-01 17684 MO Center= -8.7D-17, 4.2D-17, 2.0D-17, r^2= 9.2D-01 17685 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17686 ----- ------------ --------------- ----- ------------ --------------- 17687 10 0.815938 1 Ar pz 13 0.322907 1 Ar pz 17688 7 -0.313417 1 Ar pz 17689 17690 Vector 8 Occ=2.000000D+00 E=-6.295372D-01 17691 MO Center= -4.7D-17, 9.6D-18, 8.5D-17, r^2= 9.2D-01 17692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17693 ----- ------------ --------------- ----- ------------ --------------- 17694 8 0.783356 1 Ar px 11 0.310013 1 Ar px 17695 5 -0.300902 1 Ar px 9 0.246056 1 Ar py 17696 17697 Vector 9 Occ=2.000000D+00 E=-6.295372D-01 17698 MO Center= -1.1D-16, 1.8D-16, -2.3D-16, r^2= 9.2D-01 17699 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17700 ----- ------------ --------------- ----- ------------ --------------- 17701 9 0.778145 1 Ar py 12 0.307951 1 Ar py 17702 6 -0.298900 1 Ar py 8 -0.249967 1 Ar px 17703 17704 Vector 10 Occ=0.000000D+00 E= 6.152148D-01 17705 MO Center= 6.2D-16, -9.9D-17, 8.0D-17, r^2= 2.5D+00 17706 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17707 ----- ------------ --------------- ----- ------------ --------------- 17708 11 1.208685 1 Ar px 8 -1.052883 1 Ar px 17709 5 0.290750 1 Ar px 17710 17711 Vector 11 Occ=0.000000D+00 E= 6.152148D-01 17712 MO Center= -5.9D-17, -1.1D-15, 1.2D-16, r^2= 2.5D+00 17713 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17714 ----- ------------ --------------- ----- ------------ --------------- 17715 12 1.177031 1 Ar py 9 -1.025310 1 Ar py 17716 6 0.283136 1 Ar py 13 -0.278709 1 Ar pz 17717 10 0.242783 1 Ar pz 17718 17719 Vector 12 Occ=0.000000D+00 E= 6.152148D-01 17720 MO Center= -1.1D-16, 1.4D-16, 7.2D-16, r^2= 2.5D+00 17721 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17722 ----- ------------ --------------- ----- ------------ --------------- 17723 13 1.179337 1 Ar pz 10 -1.027319 1 Ar pz 17724 7 0.283691 1 Ar pz 12 0.283233 1 Ar py 17725 9 -0.246724 1 Ar py 17726 17727 Vector 13 Occ=0.000000D+00 E= 7.103039D-01 17728 MO Center= -5.8D-16, 9.9D-16, -9.9D-16, r^2= 1.8D+00 17729 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17730 ----- ------------ --------------- ----- ------------ --------------- 17731 4 1.970971 1 Ar s 3 -1.268524 1 Ar s 17732 14 -0.290795 1 Ar dxx 17 -0.290795 1 Ar dyy 17733 19 -0.290795 1 Ar dzz 17734 17735 Vector 14 Occ=0.000000D+00 E= 1.168254D+00 17736 MO Center= -7.2D-17, 1.9D-17, -1.2D-16, r^2= 5.8D-01 17737 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17738 ----- ------------ --------------- ----- ------------ --------------- 17739 19 -0.902751 1 Ar dzz 14 0.822181 1 Ar dxx 17740 17741 Vector 15 Occ=0.000000D+00 E= 1.168254D+00 17742 MO Center= 1.0D-16, 6.6D-17, -1.2D-16, r^2= 5.8D-01 17743 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17744 ----- ------------ --------------- ----- ------------ --------------- 17745 17 0.995715 1 Ar dyy 14 -0.565957 1 Ar dxx 17746 19 -0.429758 1 Ar dzz 17747 17748 Vector 16 Occ=0.000000D+00 E= 1.168254D+00 17749 MO Center= 1.4D-16, 6.4D-17, -3.1D-16, r^2= 5.8D-01 17750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17751 ----- ------------ --------------- ----- ------------ --------------- 17752 16 1.680289 1 Ar dxz 15 -0.412075 1 Ar dxy 17753 17754 Vector 17 Occ=0.000000D+00 E= 1.168254D+00 17755 MO Center= 2.4D-18, 8.1D-17, 8.5D-18, r^2= 5.8D-01 17756 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17757 ----- ------------ --------------- ----- ------------ --------------- 17758 15 1.668042 1 Ar dxy 16 0.415582 1 Ar dxz 17759 18 0.184146 1 Ar dyz 17760 17761 Vector 18 Occ=0.000000D+00 E= 1.168254D+00 17762 MO Center= 1.7D-18, 7.2D-17, -2.6D-18, r^2= 5.8D-01 17763 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17764 ----- ------------ --------------- ----- ------------ --------------- 17765 18 1.720404 1 Ar dyz 15 -0.197532 1 Ar dxy 17766 17767 Vector 19 Occ=0.000000D+00 E= 4.679563D+00 17768 MO Center= 2.7D-17, 1.4D-18, -1.1D-17, r^2= 6.3D-01 17769 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17770 ----- ------------ --------------- ----- ------------ --------------- 17771 3 3.853859 1 Ar s 14 -2.020032 1 Ar dxx 17772 17 -2.020032 1 Ar dyy 19 -2.020032 1 Ar dzz 17773 4 0.885340 1 Ar s 2 0.672538 1 Ar s 17774 1 -0.195783 1 Ar s 17775 17776 ----------------------- 17777 Performance information 17778 ----------------------- 17779 17780 Timer overhead = 5.00D-07 seconds/call 17781 17782 Nr. of calls CPU time (s) Wall time (s) GFlops 17783 --------------- ------------------- ------------------------------ ------------------- 17784Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 17785dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.27E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 17786dft: gues 1 1 1 3.30E-2 3.35E-2 3.40E-2 3.34E-2 3.34E-2 3.34E-2 3.34E-2 0.0 0.0 0.0 17787dft: xc 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.85E-2 0.0 0.0 0.0 17788dft:xcrho 30 47 60 1.00E-2 1.42E-2 1.90E-2 1.44E-2 1.45E-2 1.48E-2 2.46E-4 0.0 0.0 0.0 17789dft:tabcd 30 47 60 1.90E-2 2.02E-2 2.30E-2 1.89E-2 2.03E-2 2.10E-2 3.49E-4 0.0 0.0 0.0 17790dft:ebf 30 47 60 1.40E-2 2.00E-2 2.60E-2 1.68E-2 1.87E-2 2.30E-2 3.84E-4 0.0 0.0 0.0 17791dft:excf 30 47 60 1.10E-2 1.37E-2 1.60E-2 1.35E-2 1.40E-2 1.47E-2 2.45E-4 0.0 0.0 0.0 17792dft:diag 6 6 6 0.0 0.0 0.0 4.00E-4 4.01E-4 4.02E-4 6.70E-5 0.0 0.0 0.0 17793dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.91E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 17794dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 5.06E-4 5.07E-4 5.07E-4 1.01E-4 0.0 0.0 0.0 17795dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 1.78E-3 1.79E-3 1.79E-3 3.57E-4 0.0 0.0 0.0 17796dft:fockb 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.85E-2 0.0 0.0 0.0 17797dft:dgemm 41 41 41 3.00E-3 3.00E-3 3.00E-3 1.11E-3 1.15E-3 1.17E-3 2.85E-5 0.0 0.0 0.0 17798dft:scfen 1 1 1 1.00E-3 2.75E-3 4.00E-3 3.50E-3 3.51E-3 3.51E-3 3.51E-3 0.0 0.0 0.0 17799dft:scf 1 1 1 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 17800dft:total 1 1 1 0.19 0.19 0.19 0.20 0.20 0.20 0.20 0.0 0.0 0.0 17801 17802 The average no. of pstat calls per process was 2.69D+02 17803 with a timing overhead of 1.34D-04s 17804 17805 17806 Task times cpu: 0.2s wall: 0.2s 17807 17808 17809 NWChem Input Module 17810 ------------------- 17811 17812 17813 17814 NWChem DFT Module 17815 ----------------- 17816 17817 17818 17819 17820 Summary of "ao basis" -> "ao basis" (cartesian) 17821 ------------------------------------------------------------------------------ 17822 Tag Description Shells Functions and Types 17823 ---------------- ------------------------------ ------ --------------------- 17824 Ar user specified 8 19 4s3p1d 17825 17826 17827 Caching 1-el integrals 17828 17829 General Information 17830 ------------------- 17831 SCF calculation type: DFT 17832 Wavefunction type: closed shell. 17833 No. of atoms : 1 17834 No. of electrons : 18 17835 Alpha electrons : 9 17836 Beta electrons : 9 17837 Charge : 0 17838 Spin multiplicity: 1 17839 Use of symmetry is: off; symmetry adaption is: off 17840 Maximum number of iterations: 30 17841 AO basis - number of functions: 19 17842 number of shells: 8 17843 Convergence on energy requested: 1.00D-06 17844 Convergence on density requested: 1.00D-05 17845 Convergence on gradient requested: 5.00D-04 17846 17847 XC Information 17848 -------------- 17849 Slater Exchange Functional 1.000 local 17850 VWN V Correlation Functional 1.000 local 17851 17852 Grid Information 17853 ---------------- 17854 Grid used for XC integration: medium 17855 Radial quadrature: Mura-Knowles 17856 Angular quadrature: Lebedev. 17857 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 17858 --- ---------- --------- --------- --------- 17859 Ar 1.00 88 4.0 590 17860 Grid pruning is: on 17861 Number of quadrature shells: 88 17862 Spatial weights used: Erf1 17863 17864 Convergence Information 17865 ----------------------- 17866 Convergence aids based upon iterative change in 17867 total energy or number of iterations. 17868 Levelshifting, if invoked, occurs when the 17869 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 17870 DIIS, if invoked, will attempt to extrapolate 17871 using up to (NFOCK): 10 stored Fock matrices. 17872 17873 Damping( 0%) Levelshifting(0.5) DIIS 17874 --------------- ------------------- --------------- 17875 dE on: start ASAP start 17876 dE off: 2 iters 30 iters 30 iters 17877 17878 17879 Screening Tolerance Information 17880 ------------------------------- 17881 Density screening/tol_rho: 1.00D-10 17882 AO Gaussian exp screening on grid/accAOfunc: 14 17883 CD Gaussian exp screening on grid/accCDfunc: 20 17884 XC Gaussian exp screening on grid/accXCfunc: 20 17885 Schwarz screening/accCoul: 1.00D-08 17886 17887 ================================== 17888 === Current Density Functional === 17889 ================================== 17890 17891 1.00000000 Hartree-Fock Exchange 17892 1.00000000 TPSS Correlation (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) 17893 17894 Superposition of Atomic Density Guess 17895 ------------------------------------- 17896 17897 Sum of atomic energies: -526.71772032 17898 17899 Non-variational initial energy 17900 ------------------------------ 17901 17902 Total energy = -526.717720 17903 1-e energy = -727.986939 17904 2-e energy = 201.269218 17905 HOMO = -0.592639 17906 LUMO = 0.610043 17907 17908 Time after variat. SCF: 9.5 17909 Time prior to 1st pass: 9.5 17910 17911 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 17912 Record size in doubles = 12289 No. of grid_pts per rec = 3070 17913 Max. records in memory = 6 Max. recs in file = 253312716 17914 17915 17916 Memory utilization after 1st SCF pass: 17917 Heap Space remaining (MW): 13.03 13031073 17918 Stack Space remaining (MW): 13.11 13107002 17919 17920 convergence iter energy DeltaE RMS-Dens Diis-err time 17921 ---------------- ----- ----------------- --------- --------- --------- ------ 17922 d= 0,ls=0.0,diis 1 -527.4310051485 -5.27D+02 3.62D-03 5.57D-03 9.5 17923 d= 0,ls=0.0,diis 2 -527.4314817554 -4.77D-04 7.86D-04 2.49D-04 9.5 17924 d= 0,ls=0.0,diis 3 -527.4315001370 -1.84D-05 8.57D-05 2.49D-06 9.6 17925 d= 0,ls=0.0,diis 4 -527.4315004589 -3.22D-07 1.06D-05 2.86D-08 9.6 17926 d= 0,ls=0.0,diis 5 -527.4315004622 -3.30D-09 6.59D-07 1.03D-10 9.6 17927 17928 17929 Total DFT energy = -527.431500462236 17930 One electron energy = -728.407787863891 17931 Coulomb energy = 231.824500798413 17932 Exchange-Corr. energy = -30.848213396758 17933 Nuclear repulsion energy = 0.000000000000 17934 17935 Numeric. integr. density = 18.000000111411 17936 17937 Total iterative time = 0.2s 17938 17939 17940 17941 DFT Final Molecular Orbital Analysis 17942 ------------------------------------ 17943 17944 Vector 1 Occ=2.000000D+00 E=-1.186001D+02 17945 MO Center= -2.3D-18, 8.3D-19, -2.2D-18, r^2= 2.8D-03 17946 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17947 ----- ------------ --------------- ----- ------------ --------------- 17948 1 0.996314 1 Ar s 17949 17950 Vector 2 Occ=2.000000D+00 E=-1.235426D+01 17951 MO Center= -5.6D-18, 3.9D-17, 1.2D-16, r^2= 5.6D-02 17952 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17953 ----- ------------ --------------- ----- ------------ --------------- 17954 2 1.053061 1 Ar s 1 -0.313918 1 Ar s 17955 17956 Vector 3 Occ=2.000000D+00 E=-9.604810D+00 17957 MO Center= -1.6D-17, 2.8D-17, -4.7D-17, r^2= 4.9D-02 17958 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17959 ----- ------------ --------------- ----- ------------ --------------- 17960 7 0.962110 1 Ar pz 5 0.265415 1 Ar px 17961 17962 Vector 4 Occ=2.000000D+00 E=-9.604810D+00 17963 MO Center= -9.5D-18, -3.5D-18, -2.4D-17, r^2= 4.9D-02 17964 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17965 ----- ------------ --------------- ----- ------------ --------------- 17966 5 0.801667 1 Ar px 6 0.553811 1 Ar py 17967 7 -0.216321 1 Ar pz 17968 17969 Vector 5 Occ=2.000000D+00 E=-9.604810D+00 17970 MO Center= 1.8D-17, -1.1D-17, 7.2D-19, r^2= 4.9D-02 17971 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17972 ----- ------------ --------------- ----- ------------ --------------- 17973 6 0.830298 1 Ar py 5 -0.532030 1 Ar px 17974 7 0.154017 1 Ar pz 17975 17976 Vector 6 Occ=2.000000D+00 E=-1.319256D+00 17977 MO Center= 1.9D-17, -6.9D-17, -5.7D-17, r^2= 6.6D-01 17978 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17979 ----- ------------ --------------- ----- ------------ --------------- 17980 3 0.624518 1 Ar s 4 0.456793 1 Ar s 17981 2 0.388362 1 Ar s 17982 17983 Vector 7 Occ=2.000000D+00 E=-6.321891D-01 17984 MO Center= 7.2D-17, -4.5D-17, 4.2D-17, r^2= 9.3D-01 17985 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17986 ----- ------------ --------------- ----- ------------ --------------- 17987 9 0.599456 1 Ar py 8 0.557481 1 Ar px 17988 12 0.241143 1 Ar py 6 -0.230971 1 Ar py 17989 11 0.224258 1 Ar px 5 -0.214798 1 Ar px 17990 17991 Vector 8 Occ=2.000000D+00 E=-6.321891D-01 17992 MO Center= -1.5D-17, -1.1D-17, 3.2D-17, r^2= 9.3D-01 17993 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17994 ----- ------------ --------------- ----- ------------ --------------- 17995 10 0.818518 1 Ar pz 13 0.329265 1 Ar pz 17996 7 -0.315376 1 Ar pz 17997 17998 Vector 9 Occ=2.000000D+00 E=-6.321891D-01 17999 MO Center= -1.0D-16, -8.7D-17, 9.5D-17, r^2= 9.3D-01 18000 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18001 ----- ------------ --------------- ----- ------------ --------------- 18002 8 0.599395 1 Ar px 9 -0.557946 1 Ar py 18003 11 0.241119 1 Ar px 5 -0.230948 1 Ar px 18004 12 -0.224445 1 Ar py 6 0.214977 1 Ar py 18005 18006 Vector 10 Occ=0.000000D+00 E= 5.901028D-01 18007 MO Center= -9.9D-17, 2.0D-16, 1.6D-16, r^2= 2.5D+00 18008 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18009 ----- ------------ --------------- ----- ------------ --------------- 18010 12 1.105716 1 Ar py 9 -0.966483 1 Ar py 18011 13 -0.449946 1 Ar pz 10 0.393289 1 Ar pz 18012 6 0.267643 1 Ar py 11 -0.213457 1 Ar px 18013 8 0.186578 1 Ar px 18014 18015 Vector 11 Occ=0.000000D+00 E= 5.901028D-01 18016 MO Center= 6.7D-16, 1.7D-16, 6.4D-17, r^2= 2.5D+00 18017 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18018 ----- ------------ --------------- ----- ------------ --------------- 18019 11 1.191061 1 Ar px 8 -1.041081 1 Ar px 18020 5 0.288301 1 Ar px 12 0.227979 1 Ar py 18021 9 -0.199271 1 Ar py 18022 18023 Vector 12 Occ=0.000000D+00 E= 5.901028D-01 18024 MO Center= -1.2D-16, 3.5D-16, 8.7D-16, r^2= 2.5D+00 18025 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18026 ----- ------------ --------------- ----- ------------ --------------- 18027 13 1.126121 1 Ar pz 10 -0.984319 1 Ar pz 18028 12 0.442766 1 Ar py 9 -0.387012 1 Ar py 18029 7 0.272582 1 Ar pz 18030 18031 Vector 13 Occ=0.000000D+00 E= 7.027185D-01 18032 MO Center= -6.8D-16, -4.8D-16, -8.2D-16, r^2= 1.7D+00 18033 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18034 ----- ------------ --------------- ----- ------------ --------------- 18035 4 1.967989 1 Ar s 3 -1.280320 1 Ar s 18036 14 -0.284913 1 Ar dxx 17 -0.284913 1 Ar dyy 18037 19 -0.284913 1 Ar dzz 18038 18039 Vector 14 Occ=0.000000D+00 E= 1.169205D+00 18040 MO Center= -4.4D-17, -2.0D-16, 7.2D-17, r^2= 5.8D-01 18041 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18042 ----- ------------ --------------- ----- ------------ --------------- 18043 14 0.960617 1 Ar dxx 17 -0.715791 1 Ar dyy 18044 19 -0.244827 1 Ar dzz 18045 18046 Vector 15 Occ=0.000000D+00 E= 1.169205D+00 18047 MO Center= -1.7D-18, -2.6D-16, -3.2D-16, r^2= 5.8D-01 18048 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18049 ----- ------------ --------------- ----- ------------ --------------- 18050 19 0.966949 1 Ar dzz 17 -0.698066 1 Ar dyy 18051 14 -0.268883 1 Ar dxx 18052 18053 Vector 16 Occ=0.000000D+00 E= 1.169205D+00 18054 MO Center= 1.9D-17, 1.1D-17, -8.2D-17, r^2= 5.8D-01 18055 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18056 ----- ------------ --------------- ----- ------------ --------------- 18057 18 1.502378 1 Ar dyz 16 0.823899 1 Ar dxz 18058 15 -0.250914 1 Ar dxy 18059 18060 Vector 17 Occ=0.000000D+00 E= 1.169205D+00 18061 MO Center= 3.7D-16, -2.5D-16, -1.5D-16, r^2= 5.8D-01 18062 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18063 ----- ------------ --------------- ----- ------------ --------------- 18064 16 1.465209 1 Ar dxz 18 -0.703271 1 Ar dyz 18065 15 0.595717 1 Ar dxy 18066 18067 Vector 18 Occ=0.000000D+00 E= 1.169205D+00 18068 MO Center= 3.2D-17, 3.8D-17, 1.2D-17, r^2= 5.8D-01 18069 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18070 ----- ------------ --------------- ----- ------------ --------------- 18071 15 1.604107 1 Ar dxy 18 0.491267 1 Ar dyz 18072 16 -0.411844 1 Ar dxz 18073 18074 Vector 19 Occ=0.000000D+00 E= 4.652149D+00 18075 MO Center= -4.2D-18, -1.4D-18, -1.9D-18, r^2= 6.3D-01 18076 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18077 ----- ------------ --------------- ----- ------------ --------------- 18078 3 3.848479 1 Ar s 14 -2.020977 1 Ar dxx 18079 17 -2.020977 1 Ar dyy 19 -2.020977 1 Ar dzz 18080 4 0.889727 1 Ar s 2 0.673986 1 Ar s 18081 1 -0.196397 1 Ar s 18082 18083 ----------------------- 18084 Performance information 18085 ----------------------- 18086 18087 Timer overhead = 4.00D-07 seconds/call 18088 18089 Nr. of calls CPU time (s) Wall time (s) GFlops 18090 --------------- ------------------- ------------------------------ ------------------- 18091Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 18092dft: 1-e 5 5 5 0.0 0.0 0.0 2.26E-4 2.28E-4 2.29E-4 4.58E-5 0.0 0.0 0.0 18093dft: gues 1 1 1 3.20E-2 3.35E-2 3.40E-2 3.34E-2 3.34E-2 3.34E-2 3.34E-2 0.0 0.0 0.0 18094dft: xc 5 5 5 0.17 0.17 0.17 0.17 0.17 0.17 3.46E-2 0.0 0.0 0.0 18095dft:xcrho 35 47 65 2.90E-2 3.37E-2 4.00E-2 3.26E-2 3.48E-2 3.63E-2 5.59E-4 0.0 0.0 0.0 18096dft:tabcd 35 47 65 2.10E-2 2.30E-2 2.60E-2 2.15E-2 2.24E-2 2.34E-2 3.60E-4 0.0 0.0 0.0 18097dft:ebf 35 47 65 1.60E-2 1.82E-2 2.20E-2 1.71E-2 1.89E-2 2.22E-2 3.41E-4 0.0 0.0 0.0 18098dft:excf 35 47 65 2.20E-2 2.42E-2 2.60E-2 2.38E-2 2.45E-2 2.54E-2 3.90E-4 0.0 0.0 0.0 18099dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 4.06E-4 4.08E-4 4.10E-4 6.83E-5 0.0 0.0 0.0 18100dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.77E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 18101dft:bld12 5 5 5 0.0 0.0 0.0 4.97E-4 4.99E-4 5.00E-4 1.00E-4 0.0 0.0 0.0 18102dft:diis 5 5 5 0.0 0.0 0.0 1.76E-3 1.76E-3 1.76E-3 3.52E-4 0.0 0.0 0.0 18103dft:fockb 5 5 5 0.17 0.17 0.17 0.17 0.17 0.17 3.47E-2 0.0 0.0 0.0 18104dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 1.11E-3 1.15E-3 1.16E-3 2.83E-5 0.0 0.0 0.0 18105dft:scfen 1 1 1 1.00E-3 3.25E-3 4.00E-3 3.62E-3 3.62E-3 3.62E-3 3.62E-3 0.0 0.0 0.0 18106dft:scf 1 1 1 0.21 0.21 0.21 0.22 0.22 0.22 0.22 0.0 0.0 0.0 18107dft:total 1 1 1 0.22 0.22 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 18108 18109 The average no. of pstat calls per process was 2.69D+02 18110 with a timing overhead of 1.08D-04s 18111 18112 18113 Task times cpu: 0.2s wall: 0.2s 18114 18115 18116 NWChem Input Module 18117 ------------------- 18118 18119 18120 18121 NWChem DFT Module 18122 ----------------- 18123 18124 18125 18126 18127 Summary of "ao basis" -> "ao basis" (cartesian) 18128 ------------------------------------------------------------------------------ 18129 Tag Description Shells Functions and Types 18130 ---------------- ------------------------------ ------ --------------------- 18131 Ar user specified 8 19 4s3p1d 18132 18133 18134 Caching 1-el integrals 18135 18136 General Information 18137 ------------------- 18138 SCF calculation type: DFT 18139 Wavefunction type: closed shell. 18140 No. of atoms : 1 18141 No. of electrons : 18 18142 Alpha electrons : 9 18143 Beta electrons : 9 18144 Charge : 0 18145 Spin multiplicity: 1 18146 Use of symmetry is: off; symmetry adaption is: off 18147 Maximum number of iterations: 30 18148 AO basis - number of functions: 19 18149 number of shells: 8 18150 Convergence on energy requested: 1.00D-06 18151 Convergence on density requested: 1.00D-05 18152 Convergence on gradient requested: 5.00D-04 18153 18154 XC Information 18155 -------------- 18156 Slater Exchange Functional 1.000 local 18157 VWN V Correlation Functional 1.000 local 18158 18159 Grid Information 18160 ---------------- 18161 Grid used for XC integration: medium 18162 Radial quadrature: Mura-Knowles 18163 Angular quadrature: Lebedev. 18164 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 18165 --- ---------- --------- --------- --------- 18166 Ar 1.00 88 4.0 590 18167 Grid pruning is: on 18168 Number of quadrature shells: 88 18169 Spatial weights used: Erf1 18170 18171 Convergence Information 18172 ----------------------- 18173 Convergence aids based upon iterative change in 18174 total energy or number of iterations. 18175 Levelshifting, if invoked, occurs when the 18176 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 18177 DIIS, if invoked, will attempt to extrapolate 18178 using up to (NFOCK): 10 stored Fock matrices. 18179 18180 Damping( 0%) Levelshifting(0.5) DIIS 18181 --------------- ------------------- --------------- 18182 dE on: start ASAP start 18183 dE off: 2 iters 30 iters 30 iters 18184 18185 18186 Screening Tolerance Information 18187 ------------------------------- 18188 Density screening/tol_rho: 1.00D-10 18189 AO Gaussian exp screening on grid/accAOfunc: 14 18190 CD Gaussian exp screening on grid/accCDfunc: 20 18191 XC Gaussian exp screening on grid/accXCfunc: 20 18192 Schwarz screening/accCoul: 1.00D-08 18193 18194 ================================== 18195 === Current Density Functional === 18196 ================================== 18197 18198 1.00000000 Hartree-Fock Exchange 18199 1.00000000 M05 Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 18200 18201 Superposition of Atomic Density Guess 18202 ------------------------------------- 18203 18204 Sum of atomic energies: -526.71772032 18205 18206 Non-variational initial energy 18207 ------------------------------ 18208 18209 Total energy = -526.717720 18210 1-e energy = -727.986939 18211 2-e energy = 201.269218 18212 HOMO = -0.592639 18213 LUMO = 0.610043 18214 18215 Time after variat. SCF: 9.7 18216 Time prior to 1st pass: 9.7 18217 18218 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 18219 Record size in doubles = 12289 No. of grid_pts per rec = 3070 18220 Max. records in memory = 6 Max. recs in file = 253312716 18221 18222 18223 Memory utilization after 1st SCF pass: 18224 Heap Space remaining (MW): 13.03 13031073 18225 Stack Space remaining (MW): 13.11 13107002 18226 18227 convergence iter energy DeltaE RMS-Dens Diis-err time 18228 ---------------- ----- ----------------- --------- --------- --------- ------ 18229 d= 0,ls=0.0,diis 1 -527.5087911496 -5.28D+02 5.07D-03 1.65D-02 9.7 18230 d= 0,ls=0.0,diis 2 -527.5097667595 -9.76D-04 1.02D-03 3.90D-04 9.8 18231 d= 0,ls=0.0,diis 3 -527.5097943659 -2.76D-05 1.25D-04 5.89D-06 9.8 18232 d= 0,ls=0.0,diis 4 -527.5097950871 -7.21D-07 1.45D-05 5.69D-08 9.8 18233 d= 0,ls=0.0,diis 5 -527.5097950931 -6.04D-09 6.03D-07 7.65D-11 9.9 18234 18235 18236 Total DFT energy = -527.509795093148 18237 One electron energy = -728.500025704948 18238 Coulomb energy = 231.927002092423 18239 Exchange-Corr. energy = -30.936771480623 18240 Nuclear repulsion energy = 0.000000000000 18241 18242 Numeric. integr. density = 18.000000109900 18243 18244 Total iterative time = 0.2s 18245 18246 18247 18248 DFT Final Molecular Orbital Analysis 18249 ------------------------------------ 18250 18251 Vector 1 Occ=2.000000D+00 E=-1.186143D+02 18252 MO Center= -1.1D-18, 8.2D-19, -2.7D-20, r^2= 2.8D-03 18253 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18254 ----- ------------ --------------- ----- ------------ --------------- 18255 1 0.996347 1 Ar s 18256 18257 Vector 2 Occ=2.000000D+00 E=-1.236657D+01 18258 MO Center= -1.5D-17, -5.4D-17, -4.2D-17, r^2= 5.6D-02 18259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18260 ----- ------------ --------------- ----- ------------ --------------- 18261 2 1.053904 1 Ar s 1 -0.314124 1 Ar s 18262 18263 Vector 3 Occ=2.000000D+00 E=-9.606888D+00 18264 MO Center= -4.0D-17, 2.1D-17, 2.2D-17, r^2= 4.9D-02 18265 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18266 ----- ------------ --------------- ----- ------------ --------------- 18267 7 0.837521 1 Ar pz 5 -0.480302 1 Ar px 18268 6 -0.254010 1 Ar py 18269 18270 Vector 4 Occ=2.000000D+00 E=-9.606888D+00 18271 MO Center= 4.4D-17, 1.5D-17, 2.4D-17, r^2= 4.9D-02 18272 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18273 ----- ------------ --------------- ----- ------------ --------------- 18274 5 0.741324 1 Ar px 7 0.543332 1 Ar pz 18275 6 0.389720 1 Ar py 18276 18277 Vector 5 Occ=2.000000D+00 E=-9.606888D+00 18278 MO Center= -2.2D-17, 6.9D-17, 5.9D-18, r^2= 4.9D-02 18279 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18280 ----- ------------ --------------- ----- ------------ --------------- 18281 6 0.883317 1 Ar py 5 -0.465190 1 Ar px 18282 18283 Vector 6 Occ=2.000000D+00 E=-1.322258D+00 18284 MO Center= 7.1D-17, 2.8D-16, 1.5D-16, r^2= 6.6D-01 18285 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18286 ----- ------------ --------------- ----- ------------ --------------- 18287 3 0.617873 1 Ar s 4 0.452212 1 Ar s 18288 2 0.386138 1 Ar s 18289 18290 Vector 7 Occ=2.000000D+00 E=-6.315925D-01 18291 MO Center= -6.0D-18, -1.6D-16, 1.5D-16, r^2= 9.2D-01 18292 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18293 ----- ------------ --------------- ----- ------------ --------------- 18294 9 0.716059 1 Ar py 10 -0.305969 1 Ar pz 18295 12 0.285406 1 Ar py 6 -0.275349 1 Ar py 18296 8 0.259994 1 Ar px 18297 18298 Vector 8 Occ=2.000000D+00 E=-6.315925D-01 18299 MO Center= 3.3D-16, -4.9D-17, -1.4D-16, r^2= 9.2D-01 18300 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18301 ----- ------------ --------------- ----- ------------ --------------- 18302 8 0.732000 1 Ar px 9 -0.334764 1 Ar py 18303 11 0.291760 1 Ar px 5 -0.281479 1 Ar px 18304 10 -0.161438 1 Ar pz 18305 18306 Vector 9 Occ=2.000000D+00 E=-6.315925D-01 18307 MO Center= -2.0D-16, 3.6D-17, -2.0D-16, r^2= 9.2D-01 18308 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18309 ----- ------------ --------------- ----- ------------ --------------- 18310 10 0.744496 1 Ar pz 13 0.296740 1 Ar pz 18311 7 -0.286284 1 Ar pz 8 0.265580 1 Ar px 18312 9 0.221691 1 Ar py 18313 18314 Vector 10 Occ=0.000000D+00 E= 5.971307D-01 18315 MO Center= -7.9D-17, 6.5D-16, -6.4D-17, r^2= 2.5D+00 18316 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18317 ----- ------------ --------------- ----- ------------ --------------- 18318 12 1.211817 1 Ar py 9 -1.057182 1 Ar py 18319 6 0.292225 1 Ar py 18320 18321 Vector 11 Occ=0.000000D+00 E= 5.971307D-01 18322 MO Center= -5.0D-16, -2.6D-17, -2.5D-17, r^2= 2.5D+00 18323 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18324 ----- ------------ --------------- ----- ------------ --------------- 18325 11 1.211885 1 Ar px 8 -1.057242 1 Ar px 18326 5 0.292242 1 Ar px 18327 18328 Vector 12 Occ=0.000000D+00 E= 5.971307D-01 18329 MO Center= -1.2D-16, 1.6D-18, 1.1D-16, r^2= 2.5D+00 18330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18331 ----- ------------ --------------- ----- ------------ --------------- 18332 13 1.212367 1 Ar pz 10 -1.057662 1 Ar pz 18333 7 0.292358 1 Ar pz 18334 18335 Vector 13 Occ=0.000000D+00 E= 7.101120D-01 18336 MO Center= 5.0D-16, -7.3D-16, -1.2D-16, r^2= 1.8D+00 18337 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18338 ----- ------------ --------------- ----- ------------ --------------- 18339 4 1.971927 1 Ar s 3 -1.265020 1 Ar s 18340 14 -0.292477 1 Ar dxx 17 -0.292477 1 Ar dyy 18341 19 -0.292477 1 Ar dzz 18342 18343 Vector 14 Occ=0.000000D+00 E= 1.170450D+00 18344 MO Center= 1.7D-16, -1.9D-17, -1.0D-17, r^2= 5.8D-01 18345 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18346 ----- ------------ --------------- ----- ------------ --------------- 18347 15 1.332656 1 Ar dxy 14 -0.601072 1 Ar dxx 18348 17 0.353996 1 Ar dyy 16 0.349012 1 Ar dxz 18349 19 0.247077 1 Ar dzz 18350 18351 Vector 15 Occ=0.000000D+00 E= 1.170450D+00 18352 MO Center= 3.8D-17, 8.9D-17, 5.2D-17, r^2= 5.8D-01 18353 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18354 ----- ------------ --------------- ----- ------------ --------------- 18355 17 0.932763 1 Ar dyy 19 -0.584044 1 Ar dzz 18356 15 -0.572595 1 Ar dxy 14 -0.348718 1 Ar dxx 18357 18358 Vector 16 Occ=0.000000D+00 E= 1.170450D+00 18359 MO Center= 9.2D-17, 2.2D-17, -3.5D-17, r^2= 5.8D-01 18360 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18361 ----- ------------ --------------- ----- ------------ --------------- 18362 15 0.793430 1 Ar dxy 19 -0.764312 1 Ar dzz 18363 14 0.715757 1 Ar dxx 16 0.415328 1 Ar dxz 18364 18365 Vector 17 Occ=0.000000D+00 E= 1.170450D+00 18366 MO Center= 5.5D-17, 1.5D-16, -4.0D-17, r^2= 5.8D-01 18367 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18368 ----- ------------ --------------- ----- ------------ --------------- 18369 18 1.620533 1 Ar dyz 16 0.552832 1 Ar dxz 18370 15 -0.258106 1 Ar dxy 18371 18372 Vector 18 Occ=0.000000D+00 E= 1.170450D+00 18373 MO Center= 4.0D-16, -1.0D-16, 3.3D-17, r^2= 5.8D-01 18374 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18375 ----- ------------ --------------- ----- ------------ --------------- 18376 16 1.547625 1 Ar dxz 18 -0.604121 1 Ar dyz 18377 15 -0.447229 1 Ar dxy 18378 18379 Vector 19 Occ=0.000000D+00 E= 4.672750D+00 18380 MO Center= -1.9D-18, -1.4D-17, -1.0D-17, r^2= 6.3D-01 18381 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18382 ----- ------------ --------------- ----- ------------ --------------- 18383 3 3.854545 1 Ar s 14 -2.019841 1 Ar dxx 18384 17 -2.019841 1 Ar dyy 19 -2.019841 1 Ar dzz 18385 4 0.883323 1 Ar s 2 0.673885 1 Ar s 18386 1 -0.196614 1 Ar s 18387 18388 ----------------------- 18389 Performance information 18390 ----------------------- 18391 18392 Timer overhead = 3.00D-07 seconds/call 18393 18394 Nr. of calls CPU time (s) Wall time (s) GFlops 18395 --------------- ------------------- ------------------------------ ------------------- 18396Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 18397dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.28E-4 2.31E-4 4.62E-5 0.0 0.0 0.0 18398dft: gues 1 1 1 3.10E-2 3.25E-2 3.40E-2 3.35E-2 3.35E-2 3.35E-2 3.35E-2 0.0 0.0 0.0 18399dft: xc 5 5 5 0.16 0.16 0.16 0.17 0.17 0.17 3.32E-2 0.0 0.0 0.0 18400dft:xcrho 40 47 55 3.30E-2 3.52E-2 3.90E-2 3.29E-2 3.48E-2 3.62E-2 6.57E-4 0.0 0.0 0.0 18401dft:tabcd 40 47 55 1.70E-2 2.17E-2 2.60E-2 2.22E-2 2.27E-2 2.35E-2 4.28E-4 0.0 0.0 0.0 18402dft:ebf 40 47 55 1.50E-2 2.05E-2 2.50E-2 1.73E-2 1.89E-2 2.20E-2 4.01E-4 0.0 0.0 0.0 18403dft:excf 40 47 55 1.30E-2 1.62E-2 2.10E-2 1.68E-2 1.75E-2 1.81E-2 3.29E-4 0.0 0.0 0.0 18404dft:diag 6 6 6 0.0 0.0 0.0 4.02E-4 4.03E-4 4.04E-4 6.73E-5 0.0 0.0 0.0 18405dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.84E-5 4.15E-5 8.30E-6 0.0 0.0 0.0 18406dft:bld12 5 5 5 1.00E-3 1.75E-3 2.00E-3 5.09E-4 5.10E-4 5.10E-4 1.02E-4 0.0 0.0 0.0 18407dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 1.78E-3 1.79E-3 1.79E-3 3.58E-4 0.0 0.0 0.0 18408dft:fockb 5 5 5 0.16 0.16 0.16 0.17 0.17 0.17 3.33E-2 0.0 0.0 0.0 18409dft:dgemm 41 41 41 2.00E-3 2.25E-3 3.00E-3 1.10E-3 1.14E-3 1.16E-3 2.83E-5 0.0 0.0 0.0 18410dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 3.58E-3 3.58E-3 3.58E-3 3.58E-3 0.0 0.0 0.0 18411dft:scf 1 1 1 0.20 0.20 0.21 0.21 0.21 0.21 0.21 0.0 0.0 0.0 18412dft:total 1 1 1 0.21 0.22 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 18413 18414 The average no. of pstat calls per process was 2.69D+02 18415 with a timing overhead of 8.07D-05s 18416 18417 18418 Task times cpu: 0.2s wall: 0.2s 18419 18420 18421 NWChem Input Module 18422 ------------------- 18423 18424 18425 18426 NWChem DFT Module 18427 ----------------- 18428 18429 18430 18431 18432 Summary of "ao basis" -> "ao basis" (cartesian) 18433 ------------------------------------------------------------------------------ 18434 Tag Description Shells Functions and Types 18435 ---------------- ------------------------------ ------ --------------------- 18436 Ar user specified 8 19 4s3p1d 18437 18438 18439 Caching 1-el integrals 18440 18441 General Information 18442 ------------------- 18443 SCF calculation type: DFT 18444 Wavefunction type: closed shell. 18445 No. of atoms : 1 18446 No. of electrons : 18 18447 Alpha electrons : 9 18448 Beta electrons : 9 18449 Charge : 0 18450 Spin multiplicity: 1 18451 Use of symmetry is: off; symmetry adaption is: off 18452 Maximum number of iterations: 30 18453 AO basis - number of functions: 19 18454 number of shells: 8 18455 Convergence on energy requested: 1.00D-06 18456 Convergence on density requested: 1.00D-05 18457 Convergence on gradient requested: 5.00D-04 18458 18459 XC Information 18460 -------------- 18461 Slater Exchange Functional 1.000 local 18462 VWN V Correlation Functional 1.000 local 18463 18464 Grid Information 18465 ---------------- 18466 Grid used for XC integration: medium 18467 Radial quadrature: Mura-Knowles 18468 Angular quadrature: Lebedev. 18469 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 18470 --- ---------- --------- --------- --------- 18471 Ar 1.00 88 4.0 590 18472 Grid pruning is: on 18473 Number of quadrature shells: 88 18474 Spatial weights used: Erf1 18475 18476 Convergence Information 18477 ----------------------- 18478 Convergence aids based upon iterative change in 18479 total energy or number of iterations. 18480 Levelshifting, if invoked, occurs when the 18481 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 18482 DIIS, if invoked, will attempt to extrapolate 18483 using up to (NFOCK): 10 stored Fock matrices. 18484 18485 Damping( 0%) Levelshifting(0.5) DIIS 18486 --------------- ------------------- --------------- 18487 dE on: start ASAP start 18488 dE off: 2 iters 30 iters 30 iters 18489 18490 18491 Screening Tolerance Information 18492 ------------------------------- 18493 Density screening/tol_rho: 1.00D-10 18494 AO Gaussian exp screening on grid/accAOfunc: 14 18495 CD Gaussian exp screening on grid/accCDfunc: 20 18496 XC Gaussian exp screening on grid/accXCfunc: 20 18497 Schwarz screening/accCoul: 1.00D-08 18498 18499 ================================== 18500 === Current Density Functional === 18501 ================================== 18502 18503 1.00000000 Hartree-Fock Exchange 18504 1.00000000 M05-2X Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 18505 18506 Superposition of Atomic Density Guess 18507 ------------------------------------- 18508 18509 Sum of atomic energies: -526.71772032 18510 18511 Non-variational initial energy 18512 ------------------------------ 18513 18514 Total energy = -526.717720 18515 1-e energy = -727.986939 18516 2-e energy = 201.269218 18517 HOMO = -0.592639 18518 LUMO = 0.610043 18519 18520 Time after variat. SCF: 9.9 18521 Time prior to 1st pass: 9.9 18522 18523 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 18524 Record size in doubles = 12289 No. of grid_pts per rec = 3070 18525 Max. records in memory = 6 Max. recs in file = 253312716 18526 18527 18528 Memory utilization after 1st SCF pass: 18529 Heap Space remaining (MW): 13.03 13031073 18530 Stack Space remaining (MW): 13.11 13107002 18531 18532 convergence iter energy DeltaE RMS-Dens Diis-err time 18533 ---------------- ----- ----------------- --------- --------- --------- ------ 18534 d= 0,ls=0.0,diis 1 -527.6412475720 -5.28D+02 4.02D-03 5.34D-03 9.9 18535 d= 0,ls=0.0,diis 2 -527.6417105097 -4.63D-04 7.83D-04 2.48D-04 10.0 18536 d= 0,ls=0.0,diis 3 -527.6417334495 -2.29D-05 7.07D-05 1.86D-06 10.0 18537 d= 0,ls=0.0,diis 4 -527.6417336595 -2.10D-07 7.39D-06 1.21D-08 10.1 18538 18539 18540 Total DFT energy = -527.641733659455 18541 One electron energy = -728.405962246237 18542 Coulomb energy = 231.818659383764 18543 Exchange-Corr. energy = -31.054430796982 18544 Nuclear repulsion energy = 0.000000000000 18545 18546 Numeric. integr. density = 18.000000111804 18547 18548 Total iterative time = 0.1s 18549 18550 18551 18552 DFT Final Molecular Orbital Analysis 18553 ------------------------------------ 18554 18555 Vector 1 Occ=2.000000D+00 E=-1.186505D+02 18556 MO Center= 4.3D-18, -5.4D-18, -1.8D-18, r^2= 2.8D-03 18557 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18558 ----- ------------ --------------- ----- ------------ --------------- 18559 1 0.996305 1 Ar s 18560 18561 Vector 2 Occ=2.000000D+00 E=-1.235624D+01 18562 MO Center= 3.6D-17, -8.4D-17, -1.2D-17, r^2= 5.7D-02 18563 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18564 ----- ------------ --------------- ----- ------------ --------------- 18565 2 1.051775 1 Ar s 1 -0.313512 1 Ar s 18566 18567 Vector 3 Occ=2.000000D+00 E=-9.623893D+00 18568 MO Center= -3.6D-17, 3.6D-17, 9.4D-18, r^2= 4.9D-02 18569 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18570 ----- ------------ --------------- ----- ------------ --------------- 18571 5 0.884593 1 Ar px 6 -0.437393 1 Ar py 18572 18573 Vector 4 Occ=2.000000D+00 E=-9.623893D+00 18574 MO Center= -6.5D-18, 2.1D-17, -4.3D-17, r^2= 4.9D-02 18575 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18576 ----- ------------ --------------- ----- ------------ --------------- 18577 6 0.736514 1 Ar py 7 -0.620990 1 Ar pz 18578 5 0.260166 1 Ar px 18579 18580 Vector 5 Occ=2.000000D+00 E=-9.623893D+00 18581 MO Center= 5.5D-18, 2.1D-17, 5.6D-17, r^2= 4.9D-02 18582 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18583 ----- ------------ --------------- ----- ------------ --------------- 18584 7 0.766934 1 Ar pz 6 0.511862 1 Ar py 18585 5 0.381546 1 Ar px 18586 18587 Vector 6 Occ=2.000000D+00 E=-1.316437D+00 18588 MO Center= -1.1D-17, 2.9D-16, -7.9D-17, r^2= 6.6D-01 18589 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18590 ----- ------------ --------------- ----- ------------ --------------- 18591 3 0.640996 1 Ar s 4 0.461407 1 Ar s 18592 2 0.392302 1 Ar s 18593 18594 Vector 7 Occ=2.000000D+00 E=-6.327433D-01 18595 MO Center= -2.4D-16, -1.1D-16, 3.8D-17, r^2= 9.3D-01 18596 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18597 ----- ------------ --------------- ----- ------------ --------------- 18598 8 0.635139 1 Ar px 9 0.399990 1 Ar py 18599 10 -0.326394 1 Ar pz 11 0.256091 1 Ar px 18600 5 -0.245009 1 Ar px 12 0.161278 1 Ar py 18601 6 -0.154299 1 Ar py 18602 18603 Vector 8 Occ=2.000000D+00 E=-6.327433D-01 18604 MO Center= 7.2D-18, 6.3D-17, -4.6D-17, r^2= 9.3D-01 18605 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18606 ----- ------------ --------------- ----- ------------ --------------- 18607 10 0.745011 1 Ar pz 8 0.327239 1 Ar px 18608 13 0.300392 1 Ar pz 7 -0.287393 1 Ar pz 18609 18610 Vector 9 Occ=2.000000D+00 E=-6.327433D-01 18611 MO Center= 4.8D-17, -5.2D-16, -4.4D-17, r^2= 9.3D-01 18612 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18613 ----- ------------ --------------- ----- ------------ --------------- 18614 9 0.708615 1 Ar py 8 -0.399299 1 Ar px 18615 12 0.285716 1 Ar py 6 -0.273353 1 Ar py 18616 11 -0.160999 1 Ar px 5 0.154032 1 Ar px 18617 18618 Vector 10 Occ=0.000000D+00 E= 5.880559D-01 18619 MO Center= -6.1D-17, 2.5D-17, -1.1D-16, r^2= 2.5D+00 18620 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18621 ----- ------------ --------------- ----- ------------ --------------- 18622 13 1.143031 1 Ar pz 10 -0.999584 1 Ar pz 18623 11 0.359415 1 Ar px 8 -0.314310 1 Ar px 18624 7 0.277175 1 Ar pz 12 0.185879 1 Ar py 18625 9 -0.162552 1 Ar py 18626 18627 Vector 11 Occ=0.000000D+00 E= 5.880559D-01 18628 MO Center= -1.6D-16, 1.8D-15, -3.5D-16, r^2= 2.5D+00 18629 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18630 ----- ------------ --------------- ----- ------------ --------------- 18631 12 1.196933 1 Ar py 9 -1.046722 1 Ar py 18632 6 0.290245 1 Ar py 13 -0.193898 1 Ar pz 18633 10 0.169564 1 Ar pz 18634 18635 Vector 12 Occ=0.000000D+00 E= 5.880559D-01 18636 MO Center= 3.3D-16, 1.3D-17, -1.0D-16, r^2= 2.5D+00 18637 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18638 ----- ------------ --------------- ----- ------------ --------------- 18639 11 1.158044 1 Ar px 8 -1.012713 1 Ar px 18640 13 -0.355154 1 Ar pz 10 0.310583 1 Ar pz 18641 5 0.280815 1 Ar px 18642 18643 Vector 13 Occ=0.000000D+00 E= 6.920572D-01 18644 MO Center= -1.9D-16, -1.5D-15, 5.8D-16, r^2= 1.7D+00 18645 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18646 ----- ------------ --------------- ----- ------------ --------------- 18647 4 1.963212 1 Ar s 3 -1.300418 1 Ar s 18648 14 -0.274464 1 Ar dxx 17 -0.274464 1 Ar dyy 18649 19 -0.274464 1 Ar dzz 18650 18651 Vector 14 Occ=0.000000D+00 E= 1.168999D+00 18652 MO Center= -2.8D-17, -5.6D-17, 2.2D-17, r^2= 5.8D-01 18653 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18654 ----- ------------ --------------- ----- ------------ --------------- 18655 19 0.983920 1 Ar dzz 14 -0.623395 1 Ar dxx 18656 17 -0.360525 1 Ar dyy 18657 18658 Vector 15 Occ=0.000000D+00 E= 1.168999D+00 18659 MO Center= -1.7D-16, -3.5D-16, 8.5D-18, r^2= 5.8D-01 18660 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18661 ----- ------------ --------------- ----- ------------ --------------- 18662 17 0.929514 1 Ar dyy 14 -0.775420 1 Ar dxx 18663 19 -0.154094 1 Ar dzz 18664 18665 Vector 16 Occ=0.000000D+00 E= 1.168999D+00 18666 MO Center= 2.2D-16, -4.9D-17, 5.5D-17, r^2= 5.8D-01 18667 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18668 ----- ------------ --------------- ----- ------------ --------------- 18669 15 1.648153 1 Ar dxy 18 0.461620 1 Ar dyz 18670 16 0.238229 1 Ar dxz 18671 18672 Vector 17 Occ=0.000000D+00 E= 1.168999D+00 18673 MO Center= 1.5D-17, 5.8D-17, -2.6D-17, r^2= 5.8D-01 18674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18675 ----- ------------ --------------- ----- ------------ --------------- 18676 18 1.403061 1 Ar dyz 16 0.865855 1 Ar dxz 18677 15 -0.521141 1 Ar dxy 18678 18679 Vector 18 Occ=0.000000D+00 E= 1.168999D+00 18680 MO Center= 1.6D-16, -9.3D-17, 4.6D-17, r^2= 5.8D-01 18681 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18682 ----- ------------ --------------- ----- ------------ --------------- 18683 16 1.471349 1 Ar dxz 18 -0.899178 1 Ar dyz 18684 18685 Vector 19 Occ=0.000000D+00 E= 4.625785D+00 18686 MO Center= -9.6D-18, -4.0D-18, -2.1D-17, r^2= 6.4D-01 18687 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18688 ----- ------------ --------------- ----- ------------ --------------- 18689 3 3.839109 1 Ar s 14 -2.022489 1 Ar dxx 18690 17 -2.022489 1 Ar dyy 19 -2.022489 1 Ar dzz 18691 4 0.897862 1 Ar s 2 0.673764 1 Ar s 18692 1 -0.195980 1 Ar s 18693 18694 ----------------------- 18695 Performance information 18696 ----------------------- 18697 18698 Timer overhead = 5.00D-07 seconds/call 18699 18700 Nr. of calls CPU time (s) Wall time (s) GFlops 18701 --------------- ------------------- ------------------------------ ------------------- 18702Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 18703dft: 1-e 4 4 4 0.0 0.0 0.0 1.80E-4 1.82E-4 1.83E-4 4.58E-5 0.0 0.0 0.0 18704dft: gues 1 1 1 3.30E-2 3.35E-2 3.40E-2 3.33E-2 3.33E-2 3.33E-2 3.33E-2 0.0 0.0 0.0 18705dft: xc 4 4 4 0.13 0.14 0.14 0.14 0.14 0.14 3.45E-2 0.0 0.0 0.0 18706dft:xcrho 28 38 48 3.00E-2 3.07E-2 3.10E-2 2.69E-2 2.78E-2 2.86E-2 5.97E-4 0.0 0.0 0.0 18707dft:tabcd 28 38 48 1.80E-2 2.00E-2 2.20E-2 1.75E-2 1.81E-2 1.92E-2 3.99E-4 0.0 0.0 0.0 18708dft:ebf 28 38 48 1.40E-2 1.52E-2 1.80E-2 1.37E-2 1.51E-2 1.88E-2 3.91E-4 0.0 0.0 0.0 18709dft:excf 28 38 48 8.00E-3 1.07E-2 1.30E-2 1.32E-2 1.39E-2 1.46E-2 3.05E-4 0.0 0.0 0.0 18710dft:diag 5 5 5 0.0 0.0 0.0 3.28E-4 3.29E-4 3.32E-4 6.63E-5 0.0 0.0 0.0 18711dft:vcoul 4 4 4 0.0 0.0 0.0 2.98E-5 3.24E-5 3.50E-5 8.76E-6 0.0 0.0 0.0 18712dft:bld12 4 4 4 0.0 0.0 0.0 4.01E-4 4.01E-4 4.02E-4 1.00E-4 0.0 0.0 0.0 18713dft:diis 4 4 4 9.99E-4 1.00E-3 1.00E-3 1.43E-3 1.43E-3 1.44E-3 3.59E-4 0.0 0.0 0.0 18714dft:fockb 4 4 4 0.13 0.14 0.14 0.14 0.14 0.14 3.46E-2 0.0 0.0 0.0 18715dft:dgemm 33 33 33 0.0 0.0 0.0 8.84E-4 9.15E-4 9.26E-4 2.81E-5 0.0 0.0 0.0 18716dft:scfen 1 1 1 1.00E-3 2.50E-3 3.00E-3 3.62E-3 3.62E-3 3.62E-3 3.62E-3 0.0 0.0 0.0 18717dft:scf 1 1 1 0.17 0.18 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 18718dft:total 1 1 1 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 18719 18720 The average no. of pstat calls per process was 2.18D+02 18721 with a timing overhead of 1.09D-04s 18722 18723 18724 Task times cpu: 0.2s wall: 0.2s 18725 18726 18727 NWChem Input Module 18728 ------------------- 18729 18730 18731 18732 NWChem DFT Module 18733 ----------------- 18734 18735 18736 18737 18738 Summary of "ao basis" -> "ao basis" (cartesian) 18739 ------------------------------------------------------------------------------ 18740 Tag Description Shells Functions and Types 18741 ---------------- ------------------------------ ------ --------------------- 18742 Ar user specified 8 19 4s3p1d 18743 18744 18745 Caching 1-el integrals 18746 18747 General Information 18748 ------------------- 18749 SCF calculation type: DFT 18750 Wavefunction type: closed shell. 18751 No. of atoms : 1 18752 No. of electrons : 18 18753 Alpha electrons : 9 18754 Beta electrons : 9 18755 Charge : 0 18756 Spin multiplicity: 1 18757 Use of symmetry is: off; symmetry adaption is: off 18758 Maximum number of iterations: 30 18759 AO basis - number of functions: 19 18760 number of shells: 8 18761 Convergence on energy requested: 1.00D-06 18762 Convergence on density requested: 1.00D-05 18763 Convergence on gradient requested: 5.00D-04 18764 18765 XC Information 18766 -------------- 18767 Slater Exchange Functional 1.000 local 18768 VWN V Correlation Functional 1.000 local 18769 18770 Grid Information 18771 ---------------- 18772 Grid used for XC integration: medium 18773 Radial quadrature: Mura-Knowles 18774 Angular quadrature: Lebedev. 18775 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 18776 --- ---------- --------- --------- --------- 18777 Ar 1.00 88 4.0 590 18778 Grid pruning is: on 18779 Number of quadrature shells: 88 18780 Spatial weights used: Erf1 18781 18782 Convergence Information 18783 ----------------------- 18784 Convergence aids based upon iterative change in 18785 total energy or number of iterations. 18786 Levelshifting, if invoked, occurs when the 18787 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 18788 DIIS, if invoked, will attempt to extrapolate 18789 using up to (NFOCK): 10 stored Fock matrices. 18790 18791 Damping( 0%) Levelshifting(0.5) DIIS 18792 --------------- ------------------- --------------- 18793 dE on: start ASAP start 18794 dE off: 2 iters 30 iters 30 iters 18795 18796 18797 Screening Tolerance Information 18798 ------------------------------- 18799 Density screening/tol_rho: 1.00D-10 18800 AO Gaussian exp screening on grid/accAOfunc: 14 18801 CD Gaussian exp screening on grid/accCDfunc: 20 18802 XC Gaussian exp screening on grid/accXCfunc: 20 18803 Schwarz screening/accCoul: 1.00D-08 18804 18805 ================================== 18806 === Current Density Functional === 18807 ================================== 18808 18809 1.00000000 Hartree-Fock Exchange 18810 1.00000000 M06 Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 18811 18812 Superposition of Atomic Density Guess 18813 ------------------------------------- 18814 18815 Sum of atomic energies: -526.71772032 18816 18817 Non-variational initial energy 18818 ------------------------------ 18819 18820 Total energy = -526.717720 18821 1-e energy = -727.986939 18822 2-e energy = 201.269218 18823 HOMO = -0.592639 18824 LUMO = 0.610043 18825 18826 Time after variat. SCF: 10.1 18827 Time prior to 1st pass: 10.1 18828 18829 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 18830 Record size in doubles = 12289 No. of grid_pts per rec = 3070 18831 Max. records in memory = 6 Max. recs in file = 253312716 18832 18833 18834 Memory utilization after 1st SCF pass: 18835 Heap Space remaining (MW): 13.03 13031073 18836 Stack Space remaining (MW): 13.11 13107002 18837 18838 convergence iter energy DeltaE RMS-Dens Diis-err time 18839 ---------------- ----- ----------------- --------- --------- --------- ------ 18840 d= 0,ls=0.0,diis 1 -527.6547418004 -5.28D+02 3.88D-03 1.20D-02 10.1 18841 d= 0,ls=0.0,diis 2 -527.6552598462 -5.18D-04 8.85D-04 2.35D-04 10.2 18842 d= 0,ls=0.0,diis 3 -527.6552845172 -2.47D-05 1.32D-04 7.68D-06 10.2 18843 d= 0,ls=0.0,diis 4 -527.6552852909 -7.74D-07 1.10D-05 2.48D-08 10.3 18844 d= 0,ls=0.0,diis 5 -527.6552852952 -4.30D-09 1.19D-06 4.11D-10 10.3 18845 18846 18847 Total DFT energy = -527.655285295243 18848 One electron energy = -728.412837048428 18849 Coulomb energy = 231.832712556355 18850 Exchange-Corr. energy = -31.075160803170 18851 Nuclear repulsion energy = 0.000000000000 18852 18853 Numeric. integr. density = 18.000000113092 18854 18855 Total iterative time = 0.2s 18856 18857 18858 18859 DFT Final Molecular Orbital Analysis 18860 ------------------------------------ 18861 18862 Vector 1 Occ=2.000000D+00 E=-1.186304D+02 18863 MO Center= 7.1D-19, 4.6D-19, -4.5D-18, r^2= 2.8D-03 18864 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18865 ----- ------------ --------------- ----- ------------ --------------- 18866 1 0.996427 1 Ar s 18867 18868 Vector 2 Occ=2.000000D+00 E=-1.234852D+01 18869 MO Center= -5.4D-17, -4.5D-17, 1.3D-16, r^2= 5.6D-02 18870 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18871 ----- ------------ --------------- ----- ------------ --------------- 18872 2 1.053952 1 Ar s 1 -0.313972 1 Ar s 18873 18874 Vector 3 Occ=2.000000D+00 E=-9.600079D+00 18875 MO Center= 6.0D-17, -4.5D-18, -4.3D-17, r^2= 4.9D-02 18876 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18877 ----- ------------ --------------- ----- ------------ --------------- 18878 5 0.873714 1 Ar px 7 -0.474369 1 Ar pz 18879 18880 Vector 4 Occ=2.000000D+00 E=-9.600079D+00 18881 MO Center= -5.1D-17, 6.6D-17, -8.4D-17, r^2= 4.9D-02 18882 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18883 ----- ------------ --------------- ----- ------------ --------------- 18884 6 0.727398 1 Ar py 7 -0.630607 1 Ar pz 18885 5 -0.265056 1 Ar px 18886 18887 Vector 5 Occ=2.000000D+00 E=-9.600079D+00 18888 MO Center= -2.9D-17, 2.9D-17, -1.3D-17, r^2= 4.9D-02 18889 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18890 ----- ------------ --------------- ----- ------------ --------------- 18891 6 0.677712 1 Ar py 7 0.611831 1 Ar pz 18892 5 0.404223 1 Ar px 18893 18894 Vector 6 Occ=2.000000D+00 E=-1.311128D+00 18895 MO Center= 4.3D-17, -1.1D-16, -3.2D-16, r^2= 6.5D-01 18896 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18897 ----- ------------ --------------- ----- ------------ --------------- 18898 3 0.632544 1 Ar s 4 0.447911 1 Ar s 18899 2 0.387239 1 Ar s 18900 18901 Vector 7 Occ=2.000000D+00 E=-6.264644D-01 18902 MO Center= 8.3D-17, 4.5D-17, -2.0D-16, r^2= 9.3D-01 18903 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18904 ----- ------------ --------------- ----- ------------ --------------- 18905 8 0.759916 1 Ar px 11 0.308833 1 Ar px 18906 5 -0.292231 1 Ar px 9 0.263413 1 Ar py 18907 18908 Vector 8 Occ=2.000000D+00 E=-6.264644D-01 18909 MO Center= 3.1D-16, 8.3D-17, 8.2D-17, r^2= 9.3D-01 18910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18911 ----- ------------ --------------- ----- ------------ --------------- 18912 9 0.736838 1 Ar py 12 0.299454 1 Ar py 18913 8 -0.292343 1 Ar px 6 -0.283356 1 Ar py 18914 10 -0.196914 1 Ar pz 18915 18916 Vector 9 Occ=2.000000D+00 E=-6.264644D-01 18917 MO Center= 3.5D-17, 3.9D-17, 2.4D-16, r^2= 9.3D-01 18918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18919 ----- ------------ --------------- ----- ------------ --------------- 18920 10 0.779797 1 Ar pz 13 0.316913 1 Ar pz 18921 7 -0.299877 1 Ar pz 9 0.234208 1 Ar py 18922 18923 Vector 10 Occ=0.000000D+00 E= 5.573491D-01 18924 MO Center= 4.0D-16, -4.7D-17, -2.6D-17, r^2= 2.5D+00 18925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18926 ----- ------------ --------------- ----- ------------ --------------- 18927 11 1.187385 1 Ar px 8 -1.040107 1 Ar px 18928 5 0.287667 1 Ar px 13 0.181953 1 Ar pz 18929 12 -0.161174 1 Ar py 10 -0.159384 1 Ar pz 18930 18931 Vector 11 Occ=0.000000D+00 E= 5.573491D-01 18932 MO Center= -5.5D-17, 1.7D-16, -3.9D-17, r^2= 2.5D+00 18933 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18934 ----- ------------ --------------- ----- ------------ --------------- 18935 12 1.175935 1 Ar py 9 -1.030076 1 Ar py 18936 6 0.284893 1 Ar py 13 -0.220737 1 Ar pz 18937 10 0.193358 1 Ar pz 11 0.193445 1 Ar px 18938 8 -0.169451 1 Ar px 18939 18940 Vector 12 Occ=0.000000D+00 E= 5.573491D-01 18941 MO Center= 8.3D-17, -1.9D-16, -8.4D-16, r^2= 2.5D+00 18942 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18943 ----- ------------ --------------- ----- ------------ --------------- 18944 13 1.177768 1 Ar pz 10 -1.031682 1 Ar pz 18945 7 0.285337 1 Ar pz 12 0.245293 1 Ar py 18946 9 -0.214868 1 Ar py 18947 18948 Vector 13 Occ=0.000000D+00 E= 6.837260D-01 18949 MO Center= -5.9D-16, 1.8D-16, 7.7D-16, r^2= 1.8D+00 18950 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18951 ----- ------------ --------------- ----- ------------ --------------- 18952 4 1.975707 1 Ar s 3 -1.253006 1 Ar s 18953 14 -0.297607 1 Ar dxx 17 -0.297607 1 Ar dyy 18954 19 -0.297607 1 Ar dzz 18955 18956 Vector 14 Occ=0.000000D+00 E= 1.160481D+00 18957 MO Center= 1.0D-16, 5.4D-18, -5.5D-17, r^2= 5.8D-01 18958 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18959 ----- ------------ --------------- ----- ------------ --------------- 18960 14 0.887004 1 Ar dxx 19 -0.841082 1 Ar dzz 18961 18962 Vector 15 Occ=0.000000D+00 E= 1.160481D+00 18963 MO Center= -7.7D-17, -1.8D-16, -8.5D-18, r^2= 5.8D-01 18964 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18965 ----- ------------ --------------- ----- ------------ --------------- 18966 17 0.942678 1 Ar dyy 18 0.545825 1 Ar dyz 18967 19 -0.494915 1 Ar dzz 14 -0.447763 1 Ar dxx 18968 16 0.182632 1 Ar dxz 18969 18970 Vector 16 Occ=0.000000D+00 E= 1.160481D+00 18971 MO Center= 2.6D-17, 1.3D-16, 1.3D-17, r^2= 5.8D-01 18972 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18973 ----- ------------ --------------- ----- ------------ --------------- 18974 18 1.587070 1 Ar dyz 16 0.352885 1 Ar dxz 18975 17 -0.325938 1 Ar dyy 19 0.216477 1 Ar dzz 18976 15 0.162855 1 Ar dxy 18977 18978 Vector 17 Occ=0.000000D+00 E= 1.160481D+00 18979 MO Center= 1.5D-16, -1.2D-16, 2.2D-16, r^2= 5.8D-01 18980 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18981 ----- ------------ --------------- ----- ------------ --------------- 18982 16 1.639075 1 Ar dxz 15 -0.433791 1 Ar dxy 18983 18 -0.346051 1 Ar dyz 18984 18985 Vector 18 Occ=0.000000D+00 E= 1.160481D+00 18986 MO Center= -5.5D-17, -7.9D-17, -1.5D-17, r^2= 5.8D-01 18987 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18988 ----- ------------ --------------- ----- ------------ --------------- 18989 15 1.668739 1 Ar dxy 16 0.394216 1 Ar dxz 18990 18 -0.237335 1 Ar dyz 18991 18992 Vector 19 Occ=0.000000D+00 E= 4.589530D+00 18993 MO Center= -1.1D-18, 3.7D-20, 2.0D-17, r^2= 6.3D-01 18994 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18995 ----- ------------ --------------- ----- ------------ --------------- 18996 3 3.856095 1 Ar s 14 -2.019135 1 Ar dxx 18997 17 -2.019135 1 Ar dyy 19 -2.019135 1 Ar dzz 18998 4 0.877047 1 Ar s 2 0.673107 1 Ar s 18999 1 -0.196575 1 Ar s 19000 19001 ----------------------- 19002 Performance information 19003 ----------------------- 19004 19005 Timer overhead = 5.00D-07 seconds/call 19006 19007 Nr. of calls CPU time (s) Wall time (s) GFlops 19008 --------------- ------------------- ------------------------------ ------------------- 19009Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 19010dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.27E-4 2.29E-4 4.58E-5 0.0 0.0 0.0 19011dft: gues 1 1 1 3.20E-2 3.32E-2 3.40E-2 3.36E-2 3.36E-2 3.36E-2 3.36E-2 0.0 0.0 0.0 19012dft: xc 5 5 5 0.16 0.19 0.20 0.21 0.21 0.21 4.20E-2 0.0 0.0 0.0 19013dft:xcrho 40 47 55 3.20E-2 3.32E-2 3.50E-2 3.35E-2 3.67E-2 4.13E-2 7.52E-4 0.0 0.0 0.0 19014dft:tabcd 40 47 55 2.00E-2 2.32E-2 2.50E-2 2.20E-2 2.30E-2 2.36E-2 4.29E-4 0.0 0.0 0.0 19015dft:ebf 40 47 55 1.70E-2 1.90E-2 2.10E-2 1.71E-2 1.89E-2 2.25E-2 4.10E-4 0.0 0.0 0.0 19016dft:excf 40 47 55 2.10E-2 2.30E-2 2.50E-2 2.20E-2 2.34E-2 2.40E-2 4.36E-4 0.0 0.0 0.0 19017dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 4.05E-4 4.06E-4 4.07E-4 6.79E-5 0.0 0.0 0.0 19018dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.89E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 19019dft:bld12 5 5 5 0.0 0.0 0.0 4.97E-4 4.99E-4 5.00E-4 9.99E-5 0.0 0.0 0.0 19020dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 1.77E-3 1.77E-3 1.77E-3 3.55E-4 0.0 0.0 0.0 19021dft:fockb 5 5 5 0.16 0.19 0.20 0.21 0.21 0.21 4.21E-2 0.0 0.0 0.0 19022dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 1.09E-3 1.13E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 19023dft:scfen 1 1 1 1.00E-3 2.75E-3 4.00E-3 3.62E-3 3.62E-3 3.62E-3 3.62E-3 0.0 0.0 0.0 19024dft:scf 1 1 1 0.20 0.23 0.24 0.25 0.25 0.25 0.25 0.0 0.0 0.0 19025dft:total 1 1 1 0.22 0.25 0.26 0.27 0.27 0.27 0.27 0.0 0.0 0.0 19026 19027 The average no. of pstat calls per process was 2.69D+02 19028 with a timing overhead of 1.34D-04s 19029 19030 19031 Task times cpu: 0.3s wall: 0.3s 19032 19033 19034 NWChem Input Module 19035 ------------------- 19036 19037 19038 19039 NWChem DFT Module 19040 ----------------- 19041 19042 19043 19044 19045 Summary of "ao basis" -> "ao basis" (cartesian) 19046 ------------------------------------------------------------------------------ 19047 Tag Description Shells Functions and Types 19048 ---------------- ------------------------------ ------ --------------------- 19049 Ar user specified 8 19 4s3p1d 19050 19051 19052 Caching 1-el integrals 19053 19054 General Information 19055 ------------------- 19056 SCF calculation type: DFT 19057 Wavefunction type: closed shell. 19058 No. of atoms : 1 19059 No. of electrons : 18 19060 Alpha electrons : 9 19061 Beta electrons : 9 19062 Charge : 0 19063 Spin multiplicity: 1 19064 Use of symmetry is: off; symmetry adaption is: off 19065 Maximum number of iterations: 30 19066 AO basis - number of functions: 19 19067 number of shells: 8 19068 Convergence on energy requested: 1.00D-06 19069 Convergence on density requested: 1.00D-05 19070 Convergence on gradient requested: 5.00D-04 19071 19072 XC Information 19073 -------------- 19074 Slater Exchange Functional 1.000 local 19075 VWN V Correlation Functional 1.000 local 19076 19077 Grid Information 19078 ---------------- 19079 Grid used for XC integration: medium 19080 Radial quadrature: Mura-Knowles 19081 Angular quadrature: Lebedev. 19082 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 19083 --- ---------- --------- --------- --------- 19084 Ar 1.00 88 4.0 590 19085 Grid pruning is: on 19086 Number of quadrature shells: 88 19087 Spatial weights used: Erf1 19088 19089 Convergence Information 19090 ----------------------- 19091 Convergence aids based upon iterative change in 19092 total energy or number of iterations. 19093 Levelshifting, if invoked, occurs when the 19094 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 19095 DIIS, if invoked, will attempt to extrapolate 19096 using up to (NFOCK): 10 stored Fock matrices. 19097 19098 Damping( 0%) Levelshifting(0.5) DIIS 19099 --------------- ------------------- --------------- 19100 dE on: start ASAP start 19101 dE off: 2 iters 30 iters 30 iters 19102 19103 19104 Screening Tolerance Information 19105 ------------------------------- 19106 Density screening/tol_rho: 1.00D-10 19107 AO Gaussian exp screening on grid/accAOfunc: 14 19108 CD Gaussian exp screening on grid/accCDfunc: 20 19109 XC Gaussian exp screening on grid/accXCfunc: 20 19110 Schwarz screening/accCoul: 1.00D-08 19111 19112 ================================== 19113 === Current Density Functional === 19114 ================================== 19115 19116 1.00000000 Hartree-Fock Exchange 19117 1.00000000 M06-L Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 19118 19119 Superposition of Atomic Density Guess 19120 ------------------------------------- 19121 19122 Sum of atomic energies: -526.71772032 19123 19124 Non-variational initial energy 19125 ------------------------------ 19126 19127 Total energy = -526.717720 19128 1-e energy = -727.986939 19129 2-e energy = 201.269218 19130 HOMO = -0.592639 19131 LUMO = 0.610043 19132 19133 Time after variat. SCF: 10.4 19134 Time prior to 1st pass: 10.4 19135 19136 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 19137 Record size in doubles = 12289 No. of grid_pts per rec = 3070 19138 Max. records in memory = 6 Max. recs in file = 253312716 19139 19140 19141 Memory utilization after 1st SCF pass: 19142 Heap Space remaining (MW): 13.03 13031073 19143 Stack Space remaining (MW): 13.11 13107002 19144 19145 convergence iter energy DeltaE RMS-Dens Diis-err time 19146 ---------------- ----- ----------------- --------- --------- --------- ------ 19147 d= 0,ls=0.0,diis 1 -527.6217309362 -5.28D+02 3.55D-03 6.97D-03 10.4 19148 d= 0,ls=0.0,diis 2 -527.6221418167 -4.11D-04 8.02D-04 2.12D-04 10.5 19149 d= 0,ls=0.0,diis 3 -527.6221638310 -2.20D-05 8.42D-05 3.23D-06 10.5 19150 d= 0,ls=0.0,diis 4 -527.6221641655 -3.35D-07 3.22D-06 2.52D-09 10.5 19151 19152 19153 Total DFT energy = -527.622164165525 19154 One electron energy = -728.392635931454 19155 Coulomb energy = 231.809234079622 19156 Exchange-Corr. energy = -31.038762313693 19157 Nuclear repulsion energy = 0.000000000000 19158 19159 Numeric. integr. density = 18.000000112860 19160 19161 Total iterative time = 0.2s 19162 19163 19164 19165 DFT Final Molecular Orbital Analysis 19166 ------------------------------------ 19167 19168 Vector 1 Occ=2.000000D+00 E=-1.186194D+02 19169 MO Center= -9.6D-19, 1.5D-18, 1.1D-18, r^2= 2.8D-03 19170 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19171 ----- ------------ --------------- ----- ------------ --------------- 19172 1 0.996424 1 Ar s 19173 19174 Vector 2 Occ=2.000000D+00 E=-1.234349D+01 19175 MO Center= -1.4D-17, -1.5D-17, -1.3D-16, r^2= 5.6D-02 19176 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19177 ----- ------------ --------------- ----- ------------ --------------- 19178 2 1.053394 1 Ar s 1 -0.313793 1 Ar s 19179 19180 Vector 3 Occ=2.000000D+00 E=-9.597814D+00 19181 MO Center= -8.3D-18, 4.6D-18, -2.5D-18, r^2= 4.9D-02 19182 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19183 ----- ------------ --------------- ----- ------------ --------------- 19184 5 0.957857 1 Ar px 7 -0.275867 1 Ar pz 19185 19186 Vector 4 Occ=2.000000D+00 E=-9.597814D+00 19187 MO Center= 2.7D-17, 8.8D-17, 9.8D-17, r^2= 4.9D-02 19188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19189 ----- ------------ --------------- ----- ------------ --------------- 19190 7 0.779258 1 Ar pz 6 0.594941 1 Ar py 19191 5 0.188873 1 Ar px 19192 19193 Vector 5 Occ=2.000000D+00 E=-9.597814D+00 19194 MO Center= 6.2D-18, -2.3D-17, 1.4D-17, r^2= 4.9D-02 19195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19196 ----- ------------ --------------- ----- ------------ --------------- 19197 6 0.799774 1 Ar py 7 -0.559933 1 Ar pz 19198 5 -0.209062 1 Ar px 19199 19200 Vector 6 Occ=2.000000D+00 E=-1.309567D+00 19201 MO Center= -1.3D-16, 8.4D-18, 1.5D-16, r^2= 6.5D-01 19202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19203 ----- ------------ --------------- ----- ------------ --------------- 19204 3 0.630691 1 Ar s 4 0.450682 1 Ar s 19205 2 0.387595 1 Ar s 19206 19207 Vector 7 Occ=2.000000D+00 E=-6.288759D-01 19208 MO Center= 1.0D-16, 1.6D-16, -2.4D-18, r^2= 9.3D-01 19209 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19210 ----- ------------ --------------- ----- ------------ --------------- 19211 9 0.556611 1 Ar py 10 0.555398 1 Ar pz 19212 12 0.225895 1 Ar py 13 0.225403 1 Ar pz 19213 8 0.222201 1 Ar px 6 -0.214100 1 Ar py 19214 7 -0.213634 1 Ar pz 19215 19216 Vector 8 Occ=2.000000D+00 E=-6.288759D-01 19217 MO Center= -1.5D-16, -1.4D-16, 1.4D-16, r^2= 9.3D-01 19218 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19219 ----- ------------ --------------- ----- ------------ --------------- 19220 10 0.579877 1 Ar pz 9 -0.422534 1 Ar py 19221 8 -0.390977 1 Ar px 13 0.235338 1 Ar pz 19222 7 -0.223050 1 Ar pz 12 -0.171482 1 Ar py 19223 6 0.162528 1 Ar py 11 -0.158674 1 Ar px 19224 5 0.150389 1 Ar px 19225 19226 Vector 9 Occ=2.000000D+00 E=-6.288759D-01 19227 MO Center= 5.8D-17, -1.9D-16, 1.7D-16, r^2= 9.3D-01 19228 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19229 ----- ------------ --------------- ----- ------------ --------------- 19230 8 0.682216 1 Ar px 9 -0.423444 1 Ar py 19231 11 0.276871 1 Ar px 5 -0.262414 1 Ar px 19232 12 -0.171851 1 Ar py 6 0.162878 1 Ar py 19233 10 0.151431 1 Ar pz 19234 19235 Vector 10 Occ=0.000000D+00 E= 5.732439D-01 19236 MO Center= -2.4D-15, 1.1D-16, -2.5D-16, r^2= 2.5D+00 19237 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19238 ----- ------------ --------------- ----- ------------ --------------- 19239 11 1.206554 1 Ar px 8 -1.056588 1 Ar px 19240 5 0.292352 1 Ar px 19241 19242 Vector 11 Occ=0.000000D+00 E= 5.732439D-01 19243 MO Center= -7.5D-17, -1.2D-15, -6.3D-16, r^2= 2.5D+00 19244 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19245 ----- ------------ --------------- ----- ------------ --------------- 19246 12 1.077963 1 Ar py 9 -0.943980 1 Ar py 19247 13 0.553176 1 Ar pz 10 -0.484420 1 Ar pz 19248 6 0.261193 1 Ar py 19249 19250 Vector 12 Occ=0.000000D+00 E= 5.732439D-01 19251 MO Center= -4.8D-17, -1.6D-16, 3.6D-16, r^2= 2.5D+00 19252 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19253 ----- ------------ --------------- ----- ------------ --------------- 19254 13 1.075332 1 Ar pz 10 -0.941675 1 Ar pz 19255 12 -0.548290 1 Ar py 9 0.480141 1 Ar py 19256 7 0.260556 1 Ar pz 19257 19258 Vector 13 Occ=0.000000D+00 E= 6.794654D-01 19259 MO Center= 2.5D-15, 9.9D-16, 3.5D-16, r^2= 1.8D+00 19260 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19261 ----- ------------ --------------- ----- ------------ --------------- 19262 4 1.973295 1 Ar s 3 -1.261705 1 Ar s 19263 14 -0.293538 1 Ar dxx 17 -0.293538 1 Ar dyy 19264 19 -0.293538 1 Ar dzz 19265 19266 Vector 14 Occ=0.000000D+00 E= 1.149393D+00 19267 MO Center= -1.7D-16, -1.8D-16, -2.5D-17, r^2= 5.8D-01 19268 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19269 ----- ------------ --------------- ----- ------------ --------------- 19270 14 0.990700 1 Ar dxx 17 -0.610122 1 Ar dyy 19271 19 -0.380578 1 Ar dzz 19272 19273 Vector 15 Occ=0.000000D+00 E= 1.149393D+00 19274 MO Center= 2.4D-17, -3.9D-18, -1.3D-16, r^2= 5.8D-01 19275 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19276 ----- ------------ --------------- ----- ------------ --------------- 19277 19 0.924572 1 Ar dzz 17 -0.791814 1 Ar dyy 19278 19279 Vector 16 Occ=0.000000D+00 E= 1.149393D+00 19280 MO Center= 1.4D-16, 1.4D-16, -1.2D-16, r^2= 5.8D-01 19281 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19282 ----- ------------ --------------- ----- ------------ --------------- 19283 16 1.252942 1 Ar dxz 18 1.192738 1 Ar dyz 19284 19285 Vector 17 Occ=0.000000D+00 E= 1.149393D+00 19286 MO Center= 1.0D-16, 6.6D-17, 1.8D-17, r^2= 5.8D-01 19287 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19288 ----- ------------ --------------- ----- ------------ --------------- 19289 15 1.602548 1 Ar dxy 16 0.503816 1 Ar dxz 19290 18 -0.419998 1 Ar dyz 19291 19292 Vector 18 Occ=0.000000D+00 E= 1.149393D+00 19293 MO Center= 1.4D-16, -1.6D-16, 1.6D-16, r^2= 5.8D-01 19294 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19295 ----- ------------ --------------- ----- ------------ --------------- 19296 18 -1.182465 1 Ar dyz 16 1.084546 1 Ar dxz 19297 15 -0.651255 1 Ar dxy 19298 19299 Vector 19 Occ=0.000000D+00 E= 4.609166D+00 19300 MO Center= 6.2D-18, 1.3D-17, -1.8D-18, r^2= 6.3D-01 19301 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19302 ----- ------------ --------------- ----- ------------ --------------- 19303 3 3.853606 1 Ar s 14 -2.019747 1 Ar dxx 19304 17 -2.019747 1 Ar dyy 19 -2.019747 1 Ar dzz 19305 4 0.881050 1 Ar s 2 0.673827 1 Ar s 19306 1 -0.196621 1 Ar s 19307 19308 ----------------------- 19309 Performance information 19310 ----------------------- 19311 19312 Timer overhead = 5.00D-07 seconds/call 19313 19314 Nr. of calls CPU time (s) Wall time (s) GFlops 19315 --------------- ------------------- ------------------------------ ------------------- 19316Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 19317dft: 1-e 4 4 4 9.99E-4 1.00E-3 1.00E-3 1.89E-4 1.91E-4 1.93E-4 4.83E-5 0.0 0.0 0.0 19318dft: gues 1 1 1 3.10E-2 3.25E-2 3.40E-2 3.38E-2 3.38E-2 3.38E-2 3.38E-2 0.0 0.0 0.0 19319dft: xc 4 4 4 0.13 0.16 0.18 0.19 0.19 0.19 4.72E-2 0.0 0.0 0.0 19320dft:xcrho 4 37 48 1.40E-2 2.87E-2 3.60E-2 3.24E-2 3.94E-2 5.59E-2 1.17E-3 0.0 0.0 0.0 19321dft:tabcd 4 37 48 8.00E-3 1.85E-2 2.30E-2 7.61E-3 2.07E-2 3.23E-2 6.73E-4 0.0 0.0 0.0 19322dft:ebf 4 37 48 6.00E-3 1.42E-2 1.80E-2 1.63E-2 1.84E-2 2.19E-2 4.56E-4 0.0 0.0 0.0 19323dft:excf 4 37 48 7.00E-3 1.80E-2 2.30E-2 1.44E-2 2.02E-2 2.30E-2 4.80E-4 0.0 0.0 0.0 19324dft:diag 5 5 5 0.0 0.0 0.0 3.30E-4 3.30E-4 3.31E-4 6.62E-5 0.0 0.0 0.0 19325dft:vcoul 4 4 4 0.0 0.0 0.0 3.00E-5 3.13E-5 3.22E-5 8.05E-6 0.0 0.0 0.0 19326dft:bld12 4 4 4 0.0 0.0 0.0 3.96E-4 3.97E-4 3.98E-4 9.94E-5 0.0 0.0 0.0 19327dft:diis 4 4 4 2.00E-3 2.75E-3 3.00E-3 1.45E-3 1.45E-3 1.45E-3 3.62E-4 0.0 0.0 0.0 19328dft:fockb 4 4 4 0.13 0.16 0.18 0.19 0.19 0.19 4.73E-2 0.0 0.0 0.0 19329dft:dgemm 33 33 33 0.0 0.0 0.0 8.85E-4 9.18E-4 9.31E-4 2.82E-5 0.0 0.0 0.0 19330dft:scfen 1 1 1 1.00E-3 4.00E-3 5.00E-3 4.69E-3 4.69E-3 4.69E-3 4.69E-3 0.0 0.0 0.0 19331dft:scf 1 1 1 0.18 0.20 0.22 0.23 0.23 0.23 0.23 0.0 0.0 0.0 19332dft:total 1 1 1 0.19 0.21 0.23 0.25 0.25 0.25 0.25 0.0 0.0 0.0 19333 19334 The average no. of pstat calls per process was 2.14D+02 19335 with a timing overhead of 1.07D-04s 19336 19337 19338 Task times cpu: 0.2s wall: 0.3s 19339 19340 19341 NWChem Input Module 19342 ------------------- 19343 19344 19345 19346 NWChem DFT Module 19347 ----------------- 19348 19349 19350 19351 19352 Summary of "ao basis" -> "ao basis" (cartesian) 19353 ------------------------------------------------------------------------------ 19354 Tag Description Shells Functions and Types 19355 ---------------- ------------------------------ ------ --------------------- 19356 Ar user specified 8 19 4s3p1d 19357 19358 19359 Caching 1-el integrals 19360 19361 General Information 19362 ------------------- 19363 SCF calculation type: DFT 19364 Wavefunction type: closed shell. 19365 No. of atoms : 1 19366 No. of electrons : 18 19367 Alpha electrons : 9 19368 Beta electrons : 9 19369 Charge : 0 19370 Spin multiplicity: 1 19371 Use of symmetry is: off; symmetry adaption is: off 19372 Maximum number of iterations: 30 19373 AO basis - number of functions: 19 19374 number of shells: 8 19375 Convergence on energy requested: 1.00D-06 19376 Convergence on density requested: 1.00D-05 19377 Convergence on gradient requested: 5.00D-04 19378 19379 XC Information 19380 -------------- 19381 Slater Exchange Functional 1.000 local 19382 VWN V Correlation Functional 1.000 local 19383 19384 Grid Information 19385 ---------------- 19386 Grid used for XC integration: medium 19387 Radial quadrature: Mura-Knowles 19388 Angular quadrature: Lebedev. 19389 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 19390 --- ---------- --------- --------- --------- 19391 Ar 1.00 88 4.0 590 19392 Grid pruning is: on 19393 Number of quadrature shells: 88 19394 Spatial weights used: Erf1 19395 19396 Convergence Information 19397 ----------------------- 19398 Convergence aids based upon iterative change in 19399 total energy or number of iterations. 19400 Levelshifting, if invoked, occurs when the 19401 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 19402 DIIS, if invoked, will attempt to extrapolate 19403 using up to (NFOCK): 10 stored Fock matrices. 19404 19405 Damping( 0%) Levelshifting(0.5) DIIS 19406 --------------- ------------------- --------------- 19407 dE on: start ASAP start 19408 dE off: 2 iters 30 iters 30 iters 19409 19410 19411 Screening Tolerance Information 19412 ------------------------------- 19413 Density screening/tol_rho: 1.00D-10 19414 AO Gaussian exp screening on grid/accAOfunc: 14 19415 CD Gaussian exp screening on grid/accCDfunc: 20 19416 XC Gaussian exp screening on grid/accXCfunc: 20 19417 Schwarz screening/accCoul: 1.00D-08 19418 19419 ================================== 19420 === Current Density Functional === 19421 ================================== 19422 19423 1.00000000 Hartree-Fock Exchange 19424 1.00000000 M06-2X Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 19425 19426 Superposition of Atomic Density Guess 19427 ------------------------------------- 19428 19429 Sum of atomic energies: -526.71772032 19430 19431 Non-variational initial energy 19432 ------------------------------ 19433 19434 Total energy = -526.717720 19435 1-e energy = -727.986939 19436 2-e energy = 201.269218 19437 HOMO = -0.592639 19438 LUMO = 0.610043 19439 19440 Time after variat. SCF: 10.6 19441 Time prior to 1st pass: 10.6 19442 19443 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 19444 Record size in doubles = 12289 No. of grid_pts per rec = 3070 19445 Max. records in memory = 6 Max. recs in file = 253312716 19446 19447 19448 Memory utilization after 1st SCF pass: 19449 Heap Space remaining (MW): 13.03 13031073 19450 Stack Space remaining (MW): 13.11 13107002 19451 19452 convergence iter energy DeltaE RMS-Dens Diis-err time 19453 ---------------- ----- ----------------- --------- --------- --------- ------ 19454 d= 0,ls=0.0,diis 1 -527.6057742906 -5.28D+02 4.14D-03 4.62D-03 10.6 19455 d= 0,ls=0.0,diis 2 -527.6062997840 -5.25D-04 8.34D-04 3.10D-04 10.7 19456 d= 0,ls=0.0,diis 3 -527.6063284186 -2.86D-05 3.76D-05 5.27D-07 10.7 19457 d= 0,ls=0.0,diis 4 -527.6063284522 -3.35D-08 3.95D-06 3.79D-09 10.7 19458 19459 19460 Total DFT energy = -527.606328452171 19461 One electron energy = -728.464147997988 19462 Coulomb energy = 231.884522481622 19463 Exchange-Corr. energy = -31.026702935806 19464 Nuclear repulsion energy = 0.000000000000 19465 19466 Numeric. integr. density = 18.000000111154 19467 19468 Total iterative time = 0.1s 19469 19470 19471 19472 DFT Final Molecular Orbital Analysis 19473 ------------------------------------ 19474 19475 Vector 1 Occ=2.000000D+00 E=-1.186367D+02 19476 MO Center= -2.1D-18, 5.1D-18, -2.1D-18, r^2= 2.8D-03 19477 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19478 ----- ------------ --------------- ----- ------------ --------------- 19479 1 0.996357 1 Ar s 19480 19481 Vector 2 Occ=2.000000D+00 E=-1.235000D+01 19482 MO Center= -8.5D-17, -5.7D-17, 8.3D-17, r^2= 5.6D-02 19483 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19484 ----- ------------ --------------- ----- ------------ --------------- 19485 2 1.052817 1 Ar s 1 -0.313746 1 Ar s 19486 19487 Vector 3 Occ=2.000000D+00 E=-9.608597D+00 19488 MO Center= 6.6D-17, 2.3D-17, -6.9D-17, r^2= 4.9D-02 19489 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19490 ----- ------------ --------------- ----- ------------ --------------- 19491 5 0.778309 1 Ar px 7 -0.623494 1 Ar pz 19492 19493 Vector 4 Occ=2.000000D+00 E=-9.608597D+00 19494 MO Center= 2.6D-17, 1.7D-17, 2.5D-17, r^2= 4.9D-02 19495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19496 ----- ------------ --------------- ----- ------------ --------------- 19497 7 0.763831 1 Ar pz 5 0.620910 1 Ar px 19498 6 -0.165356 1 Ar py 19499 19500 Vector 5 Occ=2.000000D+00 E=-9.608597D+00 19501 MO Center= 4.9D-18, 6.3D-17, 1.2D-17, r^2= 4.9D-02 19502 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19503 ----- ------------ --------------- ----- ------------ --------------- 19504 6 0.983446 1 Ar py 7 0.155331 1 Ar pz 19505 19506 Vector 6 Occ=2.000000D+00 E=-1.313373D+00 19507 MO Center= -4.9D-17, -6.7D-17, -4.0D-16, r^2= 6.6D-01 19508 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19509 ----- ------------ --------------- ----- ------------ --------------- 19510 3 0.634114 1 Ar s 4 0.454637 1 Ar s 19511 2 0.389500 1 Ar s 19512 19513 Vector 7 Occ=2.000000D+00 E=-6.288039D-01 19514 MO Center= 2.2D-17, -2.3D-16, 6.2D-16, r^2= 9.2D-01 19515 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19516 ----- ------------ --------------- ----- ------------ --------------- 19517 10 0.774473 1 Ar pz 13 0.311060 1 Ar pz 19518 7 -0.298213 1 Ar pz 9 -0.262441 1 Ar py 19519 19520 Vector 8 Occ=2.000000D+00 E=-6.288039D-01 19521 MO Center= 3.7D-16, 2.4D-16, 4.2D-17, r^2= 9.2D-01 19522 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19523 ----- ------------ --------------- ----- ------------ --------------- 19524 8 0.646472 1 Ar px 9 0.462242 1 Ar py 19525 11 0.259649 1 Ar px 5 -0.248926 1 Ar px 19526 10 0.199232 1 Ar pz 12 0.185655 1 Ar py 19527 6 -0.177988 1 Ar py 19528 19529 Vector 9 Occ=2.000000D+00 E=-6.288039D-01 19530 MO Center= -1.6D-16, 1.2D-16, -4.6D-17, r^2= 9.2D-01 19531 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19532 ----- ------------ --------------- ----- ------------ --------------- 19533 9 0.623493 1 Ar py 8 -0.500757 1 Ar px 19534 12 0.250420 1 Ar py 6 -0.240078 1 Ar py 19535 11 -0.201124 1 Ar px 5 0.192818 1 Ar px 19536 10 0.178285 1 Ar pz 19537 19538 Vector 10 Occ=0.000000D+00 E= 5.853044D-01 19539 MO Center= -1.4D-15, -1.2D-15, -3.1D-15, r^2= 2.5D+00 19540 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19541 ----- ------------ --------------- ----- ------------ --------------- 19542 13 1.049267 1 Ar pz 10 -0.916842 1 Ar pz 19543 11 0.447343 1 Ar px 12 0.412064 1 Ar py 19544 8 -0.390885 1 Ar px 9 -0.360058 1 Ar py 19545 7 0.253824 1 Ar pz 19546 19547 Vector 11 Occ=0.000000D+00 E= 5.853044D-01 19548 MO Center= -1.2D-17, 2.3D-16, -8.5D-17, r^2= 2.5D+00 19549 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19550 ----- ------------ --------------- ----- ------------ --------------- 19551 12 1.137874 1 Ar py 9 -0.994266 1 Ar py 19552 13 -0.411280 1 Ar pz 10 0.359373 1 Ar pz 19553 6 0.275258 1 Ar py 19554 19555 Vector 12 Occ=0.000000D+00 E= 5.853044D-01 19556 MO Center= 5.3D-16, -7.8D-17, -1.5D-16, r^2= 2.5D+00 19557 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19558 ----- ------------ --------------- ----- ------------ --------------- 19559 11 1.124185 1 Ar px 8 -0.982305 1 Ar px 19560 13 -0.448064 1 Ar pz 10 0.391515 1 Ar pz 19561 5 0.271947 1 Ar px 19562 19563 Vector 13 Occ=0.000000D+00 E= 6.897142D-01 19564 MO Center= 8.1D-16, 9.1D-16, 3.2D-15, r^2= 1.7D+00 19565 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19566 ----- ------------ --------------- ----- ------------ --------------- 19567 4 1.970166 1 Ar s 3 -1.273481 1 Ar s 19568 14 -0.287845 1 Ar dxx 17 -0.287845 1 Ar dyy 19569 19 -0.287845 1 Ar dzz 19570 19571 Vector 14 Occ=0.000000D+00 E= 1.166726D+00 19572 MO Center= 8.4D-17, 1.0D-16, 2.1D-16, r^2= 5.8D-01 19573 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19574 ----- ------------ --------------- ----- ------------ --------------- 19575 19 0.995420 1 Ar dzz 14 -0.575229 1 Ar dxx 19576 17 -0.420191 1 Ar dyy 19577 19578 Vector 15 Occ=0.000000D+00 E= 1.166726D+00 19579 MO Center= -6.0D-17, -6.6D-17, -3.2D-18, r^2= 5.8D-01 19580 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19581 ----- ------------ --------------- ----- ------------ --------------- 19582 17 0.893746 1 Ar dyy 14 -0.803386 1 Ar dxx 19583 15 0.286197 1 Ar dxy 19584 19585 Vector 16 Occ=0.000000D+00 E= 1.166726D+00 19586 MO Center= -3.8D-17, 3.8D-17, 2.0D-17, r^2= 5.8D-01 19587 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19588 ----- ------------ --------------- ----- ------------ --------------- 19589 15 1.433867 1 Ar dxy 18 -0.874582 1 Ar dyz 19590 16 -0.298242 1 Ar dxz 14 0.152122 1 Ar dxx 19591 19592 Vector 17 Occ=0.000000D+00 E= 1.166726D+00 19593 MO Center= 1.2D-16, 1.1D-16, 4.3D-17, r^2= 5.8D-01 19594 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19595 ----- ------------ --------------- ----- ------------ --------------- 19596 18 1.215581 1 Ar dyz 15 0.901526 1 Ar dxy 19597 16 0.837846 1 Ar dxz 19598 19599 Vector 18 Occ=0.000000D+00 E= 1.166726D+00 19600 MO Center= 1.5D-16, -6.7D-17, -1.4D-16, r^2= 5.8D-01 19601 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19602 ----- ------------ --------------- ----- ------------ --------------- 19603 16 1.485985 1 Ar dxz 18 -0.861208 1 Ar dyz 19604 15 -0.222153 1 Ar dxy 19605 19606 Vector 19 Occ=0.000000D+00 E= 4.621288D+00 19607 MO Center= -1.9D-17, -1.7D-17, -3.2D-18, r^2= 6.3D-01 19608 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19609 ----- ------------ --------------- ----- ------------ --------------- 19610 3 3.849201 1 Ar s 14 -2.020589 1 Ar dxx 19611 17 -2.020589 1 Ar dyy 19 -2.020589 1 Ar dzz 19612 4 0.886006 1 Ar s 2 0.673684 1 Ar s 19613 1 -0.196426 1 Ar s 19614 19615 ----------------------- 19616 Performance information 19617 ----------------------- 19618 19619 Timer overhead = 4.00D-07 seconds/call 19620 19621 Nr. of calls CPU time (s) Wall time (s) GFlops 19622 --------------- ------------------- ------------------------------ ------------------- 19623Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 19624dft: 1-e 4 4 4 0.0 0.0 0.0 1.83E-4 1.85E-4 1.89E-4 4.73E-5 0.0 0.0 0.0 19625dft: gues 1 1 1 3.20E-2 3.27E-2 3.30E-2 3.37E-2 3.37E-2 3.37E-2 3.37E-2 0.0 0.0 0.0 19626dft: xc 4 4 4 0.14 0.14 0.14 0.14 0.14 0.14 3.56E-2 0.0 0.0 0.0 19627dft:xcrho 28 38 48 2.90E-2 2.95E-2 3.10E-2 2.74E-2 2.79E-2 2.83E-2 5.90E-4 0.0 0.0 0.0 19628dft:tabcd 28 38 48 1.30E-2 1.67E-2 2.00E-2 1.71E-2 1.80E-2 1.90E-2 3.97E-4 0.0 0.0 0.0 19629dft:ebf 28 38 48 1.20E-2 1.47E-2 2.00E-2 1.35E-2 1.51E-2 1.87E-2 3.89E-4 0.0 0.0 0.0 19630dft:excf 28 38 48 1.60E-2 1.77E-2 1.90E-2 1.78E-2 1.85E-2 1.95E-2 4.06E-4 0.0 0.0 0.0 19631dft:diag 5 5 5 1.00E-3 1.00E-3 1.00E-3 3.38E-4 3.40E-4 3.41E-4 6.82E-5 0.0 0.0 0.0 19632dft:vcoul 4 4 4 0.0 0.0 0.0 2.88E-5 3.05E-5 3.10E-5 7.75E-6 0.0 0.0 0.0 19633dft:bld12 4 4 4 0.0 0.0 0.0 4.00E-4 4.00E-4 4.00E-4 1.00E-4 0.0 0.0 0.0 19634dft:diis 4 4 4 0.0 0.0 0.0 1.43E-3 1.43E-3 1.43E-3 3.57E-4 0.0 0.0 0.0 19635dft:fockb 4 4 4 0.14 0.14 0.14 0.14 0.14 0.14 3.57E-2 0.0 0.0 0.0 19636dft:dgemm 33 33 33 0.0 0.0 0.0 8.84E-4 9.17E-4 9.30E-4 2.82E-5 0.0 0.0 0.0 19637dft:scfen 1 1 1 1.00E-3 3.25E-3 4.00E-3 4.71E-3 4.71E-3 4.71E-3 4.71E-3 0.0 0.0 0.0 19638dft:scf 1 1 1 0.18 0.18 0.18 0.19 0.19 0.19 0.19 0.0 0.0 0.0 19639dft:total 1 1 1 0.19 0.19 0.19 0.20 0.20 0.20 0.20 0.0 0.0 0.0 19640 19641 The average no. of pstat calls per process was 2.18D+02 19642 with a timing overhead of 8.72D-05s 19643 19644 19645 Task times cpu: 0.2s wall: 0.2s 19646 19647 19648 NWChem Input Module 19649 ------------------- 19650 19651 19652 19653 NWChem DFT Module 19654 ----------------- 19655 19656 19657 19658 19659 Summary of "ao basis" -> "ao basis" (cartesian) 19660 ------------------------------------------------------------------------------ 19661 Tag Description Shells Functions and Types 19662 ---------------- ------------------------------ ------ --------------------- 19663 Ar user specified 8 19 4s3p1d 19664 19665 19666 Caching 1-el integrals 19667 19668 General Information 19669 ------------------- 19670 SCF calculation type: DFT 19671 Wavefunction type: closed shell. 19672 No. of atoms : 1 19673 No. of electrons : 18 19674 Alpha electrons : 9 19675 Beta electrons : 9 19676 Charge : 0 19677 Spin multiplicity: 1 19678 Use of symmetry is: off; symmetry adaption is: off 19679 Maximum number of iterations: 30 19680 AO basis - number of functions: 19 19681 number of shells: 8 19682 Convergence on energy requested: 1.00D-06 19683 Convergence on density requested: 1.00D-05 19684 Convergence on gradient requested: 5.00D-04 19685 19686 XC Information 19687 -------------- 19688 Slater Exchange Functional 1.000 local 19689 VWN V Correlation Functional 1.000 local 19690 19691 Grid Information 19692 ---------------- 19693 Grid used for XC integration: medium 19694 Radial quadrature: Mura-Knowles 19695 Angular quadrature: Lebedev. 19696 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 19697 --- ---------- --------- --------- --------- 19698 Ar 1.00 88 4.0 590 19699 Grid pruning is: on 19700 Number of quadrature shells: 88 19701 Spatial weights used: Erf1 19702 19703 Convergence Information 19704 ----------------------- 19705 Convergence aids based upon iterative change in 19706 total energy or number of iterations. 19707 Levelshifting, if invoked, occurs when the 19708 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 19709 DIIS, if invoked, will attempt to extrapolate 19710 using up to (NFOCK): 10 stored Fock matrices. 19711 19712 Damping( 0%) Levelshifting(0.5) DIIS 19713 --------------- ------------------- --------------- 19714 dE on: start ASAP start 19715 dE off: 2 iters 30 iters 30 iters 19716 19717 19718 Screening Tolerance Information 19719 ------------------------------- 19720 Density screening/tol_rho: 1.00D-10 19721 AO Gaussian exp screening on grid/accAOfunc: 14 19722 CD Gaussian exp screening on grid/accCDfunc: 20 19723 XC Gaussian exp screening on grid/accXCfunc: 20 19724 Schwarz screening/accCoul: 1.00D-08 19725 19726 ================================== 19727 === Current Density Functional === 19728 ================================== 19729 19730 1.00000000 Hartree-Fock Exchange 19731 1.00000000 M06-HF Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 19732 19733 Superposition of Atomic Density Guess 19734 ------------------------------------- 19735 19736 Sum of atomic energies: -526.71772032 19737 19738 Non-variational initial energy 19739 ------------------------------ 19740 19741 Total energy = -526.717720 19742 1-e energy = -727.986939 19743 2-e energy = 201.269218 19744 HOMO = -0.592639 19745 LUMO = 0.610043 19746 19747 Time after variat. SCF: 10.8 19748 Time prior to 1st pass: 10.8 19749 19750 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 19751 Record size in doubles = 12289 No. of grid_pts per rec = 3070 19752 Max. records in memory = 6 Max. recs in file = 253312716 19753 19754 19755 Memory utilization after 1st SCF pass: 19756 Heap Space remaining (MW): 13.03 13031073 19757 Stack Space remaining (MW): 13.11 13107002 19758 19759 convergence iter energy DeltaE RMS-Dens Diis-err time 19760 ---------------- ----- ----------------- --------- --------- --------- ------ 19761 d= 0,ls=0.0,diis 1 -527.6749468545 -5.28D+02 6.32D-03 1.28D-02 10.8 19762 d= 0,ls=0.0,diis 2 -527.6761622911 -1.22D-03 1.05D-03 5.04D-04 10.9 19763 d= 0,ls=0.0,diis 3 -527.6762009036 -3.86D-05 1.32D-04 4.65D-06 10.9 19764 d= 0,ls=0.0,diis 4 -527.6762016710 -7.67D-07 2.55D-05 1.30D-07 10.9 19765 d= 0,ls=0.0,diis 5 -527.6762016894 -1.84D-08 1.19D-06 4.61D-10 11.0 19766 19767 19768 Total DFT energy = -527.676201689419 19769 One electron energy = -728.573485710531 19770 Coulomb energy = 231.999285198258 19771 Exchange-Corr. energy = -31.102001177146 19772 Nuclear repulsion energy = 0.000000000000 19773 19774 Numeric. integr. density = 18.000000108131 19775 19776 Total iterative time = 0.2s 19777 19778 19779 19780 DFT Final Molecular Orbital Analysis 19781 ------------------------------------ 19782 19783 Vector 1 Occ=2.000000D+00 E=-1.186711D+02 19784 MO Center= -1.6D-18, -8.6D-19, -1.4D-18, r^2= 2.8D-03 19785 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19786 ----- ------------ --------------- ----- ------------ --------------- 19787 1 0.996285 1 Ar s 19788 19789 Vector 2 Occ=2.000000D+00 E=-1.235614D+01 19790 MO Center= -2.3D-19, 4.3D-17, 6.0D-17, r^2= 5.7D-02 19791 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19792 ----- ------------ --------------- ----- ------------ --------------- 19793 2 1.051609 1 Ar s 1 -0.313512 1 Ar s 19794 19795 Vector 3 Occ=2.000000D+00 E=-9.623610D+00 19796 MO Center= -2.3D-17, -1.6D-17, -4.3D-18, r^2= 4.9D-02 19797 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19798 ----- ------------ --------------- ----- ------------ --------------- 19799 5 0.827474 1 Ar px 6 0.521485 1 Ar py 19800 7 -0.197352 1 Ar pz 19801 19802 Vector 4 Occ=2.000000D+00 E=-9.623610D+00 19803 MO Center= 1.1D-19, 1.3D-19, -1.8D-17, r^2= 4.9D-02 19804 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19805 ----- ------------ --------------- ----- ------------ --------------- 19806 7 0.957452 1 Ar pz 6 0.275497 1 Ar py 19807 19808 Vector 5 Occ=2.000000D+00 E=-9.623610D+00 19809 MO Center= 1.9D-17, -1.1D-17, 2.0D-18, r^2= 4.9D-02 19810 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19811 ----- ------------ --------------- ----- ------------ --------------- 19812 6 0.804837 1 Ar py 5 -0.554886 1 Ar px 19813 7 -0.199866 1 Ar pz 19814 19815 Vector 6 Occ=2.000000D+00 E=-1.321169D+00 19816 MO Center= -1.9D-16, 6.0D-17, -1.2D-16, r^2= 6.6D-01 19817 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19818 ----- ------------ --------------- ----- ------------ --------------- 19819 3 0.643068 1 Ar s 4 0.469122 1 Ar s 19820 2 0.393582 1 Ar s 19821 19822 Vector 7 Occ=2.000000D+00 E=-6.348235D-01 19823 MO Center= 1.2D-16, -1.9D-16, -1.0D-16, r^2= 9.2D-01 19824 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19825 ----- ------------ --------------- ----- ------------ --------------- 19826 8 0.627961 1 Ar px 10 -0.484807 1 Ar pz 19827 11 0.247534 1 Ar px 5 -0.241981 1 Ar px 19828 9 0.220040 1 Ar py 13 -0.191105 1 Ar pz 19829 7 0.186817 1 Ar pz 19830 19831 Vector 8 Occ=2.000000D+00 E=-6.348235D-01 19832 MO Center= -6.9D-17, 1.1D-16, 2.7D-17, r^2= 9.2D-01 19833 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19834 ----- ------------ --------------- ----- ------------ --------------- 19835 9 0.788415 1 Ar py 12 0.310784 1 Ar py 19836 6 -0.303811 1 Ar py 10 0.206061 1 Ar pz 19837 19838 Vector 9 Occ=2.000000D+00 E=-6.348235D-01 19839 MO Center= 3.2D-16, -1.1D-16, 1.7D-16, r^2= 9.2D-01 19840 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19841 ----- ------------ --------------- ----- ------------ --------------- 19842 10 0.632686 1 Ar pz 8 0.519351 1 Ar px 19843 13 0.249397 1 Ar pz 7 -0.243801 1 Ar pz 19844 11 0.204722 1 Ar px 5 -0.200128 1 Ar px 19845 19846 Vector 10 Occ=0.000000D+00 E= 6.060011D-01 19847 MO Center= -1.1D-16, 6.5D-16, -3.7D-17, r^2= 2.5D+00 19848 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19849 ----- ------------ --------------- ----- ------------ --------------- 19850 12 1.194743 1 Ar py 9 -1.039874 1 Ar py 19851 6 0.288027 1 Ar py 11 -0.211172 1 Ar px 19852 8 0.183799 1 Ar px 19853 19854 Vector 11 Occ=0.000000D+00 E= 6.060011D-01 19855 MO Center= -1.4D-15, -2.8D-16, -2.6D-16, r^2= 2.5D+00 19856 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19857 ----- ------------ --------------- ----- ------------ --------------- 19858 11 1.183467 1 Ar px 8 -1.030061 1 Ar px 19859 5 0.285309 1 Ar px 12 0.215080 1 Ar py 19860 9 -0.187201 1 Ar py 13 0.164289 1 Ar pz 19861 19862 Vector 12 Occ=0.000000D+00 E= 6.060011D-01 19863 MO Center= 7.5D-17, -2.7D-17, -7.1D-16, r^2= 2.5D+00 19864 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19865 ----- ------------ --------------- ----- ------------ --------------- 19866 13 1.202087 1 Ar pz 10 -1.046267 1 Ar pz 19867 7 0.289798 1 Ar pz 11 -0.169284 1 Ar px 19868 19869 Vector 13 Occ=0.000000D+00 E= 6.961177D-01 19870 MO Center= 1.4D-15, -3.3D-16, 9.2D-16, r^2= 1.7D+00 19871 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19872 ----- ------------ --------------- ----- ------------ --------------- 19873 4 1.961364 1 Ar s 3 -1.304023 1 Ar s 19874 14 -0.273649 1 Ar dxx 17 -0.273649 1 Ar dyy 19875 19 -0.273649 1 Ar dzz 19876 19877 Vector 14 Occ=0.000000D+00 E= 1.187295D+00 19878 MO Center= 2.3D-16, -3.7D-17, -5.4D-17, r^2= 5.8D-01 19879 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19880 ----- ------------ --------------- ----- ------------ --------------- 19881 14 0.926117 1 Ar dxx 19 -0.777448 1 Ar dzz 19882 19883 Vector 15 Occ=0.000000D+00 E= 1.187295D+00 19884 MO Center= -1.1D-17, -7.6D-17, -3.9D-17, r^2= 5.8D-01 19885 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19886 ----- ------------ --------------- ----- ------------ --------------- 19887 17 0.985012 1 Ar dyy 19 -0.615597 1 Ar dzz 19888 14 -0.369415 1 Ar dxx 18 -0.168007 1 Ar dyz 19889 19890 Vector 16 Occ=0.000000D+00 E= 1.187295D+00 19891 MO Center= 8.7D-17, 1.3D-16, 2.0D-17, r^2= 5.8D-01 19892 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19893 ----- ------------ --------------- ----- ------------ --------------- 19894 18 1.364803 1 Ar dyz 15 0.823661 1 Ar dxy 19895 16 0.645748 1 Ar dxz 19896 19897 Vector 17 Occ=0.000000D+00 E= 1.187295D+00 19898 MO Center= 1.5D-16, -4.2D-17, 2.2D-16, r^2= 5.8D-01 19899 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19900 ----- ------------ --------------- ----- ------------ --------------- 19901 16 1.319330 1 Ar dxz 18 -0.958773 1 Ar dyz 19902 15 0.575994 1 Ar dxy 19903 19904 Vector 18 Occ=0.000000D+00 E= 1.187295D+00 19905 MO Center= 8.6D-17, -2.1D-17, -1.1D-17, r^2= 5.8D-01 19906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19907 ----- ------------ --------------- ----- ------------ --------------- 19908 15 1.405067 1 Ar dxy 16 -0.917306 1 Ar dxz 19909 18 -0.417595 1 Ar dyz 19910 19911 Vector 19 Occ=0.000000D+00 E= 4.645734D+00 19912 MO Center= 1.8D-18, -9.9D-18, 1.0D-17, r^2= 6.4D-01 19913 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19914 ----- ------------ --------------- ----- ------------ --------------- 19915 3 3.837548 1 Ar s 14 -2.022606 1 Ar dxx 19916 17 -2.022606 1 Ar dyy 19 -2.022606 1 Ar dzz 19917 4 0.897905 1 Ar s 2 0.673286 1 Ar s 19918 1 -0.195850 1 Ar s 19919 19920 ----------------------- 19921 Performance information 19922 ----------------------- 19923 19924 Timer overhead = 4.00D-07 seconds/call 19925 19926 Nr. of calls CPU time (s) Wall time (s) GFlops 19927 --------------- ------------------- ------------------------------ ------------------- 19928Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 19929dft: 1-e 5 5 5 0.0 0.0 0.0 2.29E-4 2.29E-4 2.30E-4 4.60E-5 0.0 0.0 0.0 19930dft: gues 1 1 1 3.10E-2 3.20E-2 3.30E-2 3.35E-2 3.35E-2 3.35E-2 3.35E-2 0.0 0.0 0.0 19931dft: xc 5 5 5 0.17 0.18 0.18 0.18 0.18 0.18 3.56E-2 0.0 0.0 0.0 19932dft:xcrho 40 47 55 3.60E-2 3.80E-2 4.10E-2 3.42E-2 3.48E-2 3.59E-2 6.54E-4 0.0 0.0 0.0 19933dft:tabcd 40 47 55 1.60E-2 2.00E-2 2.40E-2 2.18E-2 2.25E-2 2.39E-2 4.34E-4 0.0 0.0 0.0 19934dft:ebf 40 47 55 1.50E-2 1.87E-2 2.50E-2 1.72E-2 1.90E-2 2.37E-2 4.32E-4 0.0 0.0 0.0 19935dft:excf 40 47 55 2.10E-2 2.30E-2 2.60E-2 2.22E-2 2.31E-2 2.44E-2 4.44E-4 0.0 0.0 0.0 19936dft:diag 6 6 6 0.0 0.0 0.0 3.97E-4 3.99E-4 4.01E-4 6.69E-5 0.0 0.0 0.0 19937dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.71E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 19938dft:bld12 5 5 5 0.0 0.0 0.0 4.98E-4 4.99E-4 5.00E-4 1.00E-4 0.0 0.0 0.0 19939dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 1.76E-3 1.77E-3 1.77E-3 3.53E-4 0.0 0.0 0.0 19940dft:fockb 5 5 5 0.17 0.18 0.18 0.18 0.18 0.18 3.57E-2 0.0 0.0 0.0 19941dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.10E-3 1.14E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 19942dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 4.63E-3 4.63E-3 4.63E-3 4.63E-3 0.0 0.0 0.0 19943dft:scf 1 1 1 0.21 0.22 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 19944dft:total 1 1 1 0.22 0.23 0.23 0.24 0.24 0.24 0.24 0.0 0.0 0.0 19945 19946 The average no. of pstat calls per process was 2.69D+02 19947 with a timing overhead of 1.08D-04s 19948 19949 19950 Task times cpu: 0.2s wall: 0.2s 19951 19952 19953 NWChem Input Module 19954 ------------------- 19955 19956 19957 19958 NWChem DFT Module 19959 ----------------- 19960 19961 19962 19963 19964 Summary of "ao basis" -> "ao basis" (cartesian) 19965 ------------------------------------------------------------------------------ 19966 Tag Description Shells Functions and Types 19967 ---------------- ------------------------------ ------ --------------------- 19968 Ar user specified 8 19 4s3p1d 19969 19970 19971 Caching 1-el integrals 19972 19973 General Information 19974 ------------------- 19975 SCF calculation type: DFT 19976 Wavefunction type: closed shell. 19977 No. of atoms : 1 19978 No. of electrons : 18 19979 Alpha electrons : 9 19980 Beta electrons : 9 19981 Charge : 0 19982 Spin multiplicity: 1 19983 Use of symmetry is: off; symmetry adaption is: off 19984 Maximum number of iterations: 30 19985 AO basis - number of functions: 19 19986 number of shells: 8 19987 Convergence on energy requested: 1.00D-06 19988 Convergence on density requested: 1.00D-05 19989 Convergence on gradient requested: 5.00D-04 19990 19991 XC Information 19992 -------------- 19993 Slater Exchange Functional 1.000 local 19994 VWN V Correlation Functional 1.000 local 19995 19996 Grid Information 19997 ---------------- 19998 Grid used for XC integration: medium 19999 Radial quadrature: Mura-Knowles 20000 Angular quadrature: Lebedev. 20001 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 20002 --- ---------- --------- --------- --------- 20003 Ar 1.00 88 4.0 590 20004 Grid pruning is: on 20005 Number of quadrature shells: 88 20006 Spatial weights used: Erf1 20007 20008 Convergence Information 20009 ----------------------- 20010 Convergence aids based upon iterative change in 20011 total energy or number of iterations. 20012 Levelshifting, if invoked, occurs when the 20013 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 20014 DIIS, if invoked, will attempt to extrapolate 20015 using up to (NFOCK): 10 stored Fock matrices. 20016 20017 Damping( 0%) Levelshifting(0.5) DIIS 20018 --------------- ------------------- --------------- 20019 dE on: start ASAP start 20020 dE off: 2 iters 30 iters 30 iters 20021 20022 20023 Screening Tolerance Information 20024 ------------------------------- 20025 Density screening/tol_rho: 1.00D-10 20026 AO Gaussian exp screening on grid/accAOfunc: 14 20027 CD Gaussian exp screening on grid/accCDfunc: 20 20028 XC Gaussian exp screening on grid/accXCfunc: 20 20029 Schwarz screening/accCoul: 1.00D-08 20030 20031 ================================== 20032 === Current Density Functional === 20033 ================================== 20034 20035 1.00000000 Hartree-Fock Exchange 20036 1.00000000 M08-HX Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 20037 20038 Superposition of Atomic Density Guess 20039 ------------------------------------- 20040 20041 Sum of atomic energies: -526.71772032 20042 20043 Non-variational initial energy 20044 ------------------------------ 20045 20046 Total energy = -526.717720 20047 1-e energy = -727.986939 20048 2-e energy = 201.269218 20049 HOMO = -0.592639 20050 LUMO = 0.610043 20051 20052 Time after variat. SCF: 11.0 20053 Time prior to 1st pass: 11.0 20054 20055 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 20056 Record size in doubles = 12289 No. of grid_pts per rec = 3070 20057 Max. records in memory = 6 Max. recs in file = 253312716 20058 20059 20060 Memory utilization after 1st SCF pass: 20061 Heap Space remaining (MW): 13.03 13031073 20062 Stack Space remaining (MW): 13.11 13107002 20063 20064 convergence iter energy DeltaE RMS-Dens Diis-err time 20065 ---------------- ----- ----------------- --------- --------- --------- ------ 20066 d= 0,ls=0.0,diis 1 -527.1940084262 -5.27D+02 6.67D-03 6.12D-02 11.1 20067 d= 0,ls=0.0,diis 2 -527.1961041282 -2.10D-03 1.28D-03 7.20D-04 11.1 20068 d= 0,ls=0.0,diis 3 -527.1961396435 -3.55D-05 1.57D-04 9.10D-06 11.1 20069 d= 0,ls=0.0,diis 4 -527.1961407033 -1.06D-06 2.07D-05 1.58D-07 11.2 20070 d= 0,ls=0.0,diis 5 -527.1961407140 -1.07D-08 1.28D-06 4.11D-10 11.2 20071 20072 20073 Total DFT energy = -527.196140713974 20074 One electron energy = -728.566040680168 20075 Coulomb energy = 232.005923623186 20076 Exchange-Corr. energy = -30.636023656992 20077 Nuclear repulsion energy = 0.000000000000 20078 20079 Numeric. integr. density = 18.000000108852 20080 20081 Total iterative time = 0.2s 20082 20083 20084 20085 DFT Final Molecular Orbital Analysis 20086 ------------------------------------ 20087 20088 Vector 1 Occ=2.000000D+00 E=-1.186090D+02 20089 MO Center= 4.3D-19, 4.3D-18, 3.9D-18, r^2= 2.8D-03 20090 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20091 ----- ------------ --------------- ----- ------------ --------------- 20092 1 0.996367 1 Ar s 20093 20094 Vector 2 Occ=2.000000D+00 E=-1.237257D+01 20095 MO Center= -1.5D-16, -1.3D-16, -2.8D-16, r^2= 5.6D-02 20096 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20097 ----- ------------ --------------- ----- ------------ --------------- 20098 2 1.056178 1 Ar s 1 -0.314858 1 Ar s 20099 20100 Vector 3 Occ=2.000000D+00 E=-9.584025D+00 20101 MO Center= 2.0D-16, 1.8D-16, 1.9D-16, r^2= 4.9D-02 20102 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20103 ----- ------------ --------------- ----- ------------ --------------- 20104 5 0.622739 1 Ar px 6 0.585253 1 Ar py 20105 7 0.516920 1 Ar pz 20106 20107 Vector 4 Occ=2.000000D+00 E=-9.584025D+00 20108 MO Center= -3.2D-17, -2.7D-17, 8.2D-17, r^2= 4.9D-02 20109 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20110 ----- ------------ --------------- ----- ------------ --------------- 20111 7 0.850830 1 Ar pz 6 -0.420652 1 Ar py 20112 5 -0.310922 1 Ar px 20113 20114 Vector 5 Occ=2.000000D+00 E=-9.584025D+00 20115 MO Center= -1.8D-18, 8.4D-18, 1.1D-19, r^2= 4.9D-02 20116 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20117 ----- ------------ --------------- ----- ------------ --------------- 20118 5 0.716279 1 Ar px 6 -0.691421 1 Ar py 20119 20120 Vector 6 Occ=2.000000D+00 E=-1.324662D+00 20121 MO Center= -8.4D-16, -8.2D-16, -5.6D-16, r^2= 6.6D-01 20122 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20123 ----- ------------ --------------- ----- ------------ --------------- 20124 3 0.604377 1 Ar s 4 0.449885 1 Ar s 20125 2 0.381668 1 Ar s 20126 20127 Vector 7 Occ=2.000000D+00 E=-6.281310D-01 20128 MO Center= -3.6D-17, -5.9D-17, 4.6D-16, r^2= 9.2D-01 20129 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20130 ----- ------------ --------------- ----- ------------ --------------- 20131 10 0.729384 1 Ar pz 9 -0.379471 1 Ar py 20132 13 0.288840 1 Ar pz 7 -0.279674 1 Ar pz 20133 12 -0.150273 1 Ar py 20134 20135 Vector 8 Occ=2.000000D+00 E=-6.281310D-01 20136 MO Center= 8.6D-16, 2.0D-15, 1.1D-15, r^2= 9.2D-01 20137 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20138 ----- ------------ --------------- ----- ------------ --------------- 20139 9 0.675642 1 Ar py 10 0.357529 1 Ar pz 20140 8 0.303133 1 Ar px 12 0.267558 1 Ar py 20141 6 -0.259067 1 Ar py 20142 20143 Vector 9 Occ=2.000000D+00 E=-6.281310D-01 20144 MO Center= 8.0D-16, -8.3D-17, -1.2D-16, r^2= 9.2D-01 20145 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20146 ----- ------------ --------------- ----- ------------ --------------- 20147 8 0.764270 1 Ar px 11 0.302655 1 Ar px 20148 5 -0.293051 1 Ar px 9 -0.275169 1 Ar py 20149 20150 Vector 10 Occ=0.000000D+00 E= 6.010793D-01 20151 MO Center= -1.4D-15, -9.2D-15, -3.6D-15, r^2= 2.5D+00 20152 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20153 ----- ------------ --------------- ----- ------------ --------------- 20154 12 1.124393 1 Ar py 9 -0.979591 1 Ar py 20155 13 0.429068 1 Ar pz 10 -0.373812 1 Ar pz 20156 6 0.270026 1 Ar py 11 0.157343 1 Ar px 20157 20158 Vector 11 Occ=0.000000D+00 E= 6.010793D-01 20159 MO Center= -4.2D-15, 2.0D-16, 6.1D-16, r^2= 2.5D+00 20160 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20161 ----- ------------ --------------- ----- ------------ --------------- 20162 11 1.194806 1 Ar px 8 -1.040937 1 Ar px 20163 5 0.286936 1 Ar px 13 -0.191571 1 Ar pz 20164 10 0.166900 1 Ar pz 20165 20166 Vector 12 Occ=0.000000D+00 E= 6.010793D-01 20167 MO Center= -5.5D-16, 1.5D-15, -3.9D-15, r^2= 2.5D+00 20168 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20169 ----- ------------ --------------- ----- ------------ --------------- 20170 13 1.119069 1 Ar pz 10 -0.974953 1 Ar pz 20171 12 -0.447217 1 Ar py 9 0.389623 1 Ar py 20172 7 0.268748 1 Ar pz 20173 20174 Vector 13 Occ=0.000000D+00 E= 7.305595D-01 20175 MO Center= 5.1D-15, 6.6D-15, 5.9D-15, r^2= 1.8D+00 20176 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20177 ----- ------------ --------------- ----- ------------ --------------- 20178 4 1.974843 1 Ar s 3 -1.251736 1 Ar s 20179 14 -0.299531 1 Ar dxx 17 -0.299531 1 Ar dyy 20180 19 -0.299531 1 Ar dzz 20181 20182 Vector 14 Occ=0.000000D+00 E= 1.187318D+00 20183 MO Center= 1.0D-16, 7.3D-17, 7.7D-18, r^2= 5.8D-01 20184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20185 ----- ------------ --------------- ----- ------------ --------------- 20186 17 0.919148 1 Ar dyy 14 -0.794827 1 Ar dxx 20187 20188 Vector 15 Occ=0.000000D+00 E= 1.187318D+00 20189 MO Center= 4.1D-17, 1.1D-16, 1.2D-16, r^2= 5.8D-01 20190 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20191 ----- ------------ --------------- ----- ------------ --------------- 20192 19 0.977789 1 Ar dzz 14 -0.601922 1 Ar dxx 20193 17 -0.375867 1 Ar dyy 16 -0.223928 1 Ar dxz 20194 20195 Vector 16 Occ=0.000000D+00 E= 1.187318D+00 20196 MO Center= 2.8D-16, 1.1D-16, 7.2D-17, r^2= 5.8D-01 20197 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20198 ----- ------------ --------------- ----- ------------ --------------- 20199 15 1.576971 1 Ar dxy 16 0.709404 1 Ar dxz 20200 20201 Vector 17 Occ=0.000000D+00 E= 1.187318D+00 20202 MO Center= -4.6D-17, -7.6D-18, 1.1D-16, r^2= 5.8D-01 20203 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20204 ----- ------------ --------------- ----- ------------ --------------- 20205 16 1.176712 1 Ar dxz 18 -1.177626 1 Ar dyz 20206 15 -0.466774 1 Ar dxy 20207 20208 Vector 18 Occ=0.000000D+00 E= 1.187318D+00 20209 MO Center= 1.3D-16, 2.3D-16, -6.3D-17, r^2= 5.8D-01 20210 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20211 ----- ------------ --------------- ----- ------------ --------------- 20212 18 1.255548 1 Ar dyz 16 1.029176 1 Ar dxz 20213 15 -0.530820 1 Ar dxy 19 0.161488 1 Ar dzz 20214 20215 Vector 19 Occ=0.000000D+00 E= 4.708896D+00 20216 MO Center= 2.7D-17, 1.7D-17, -8.9D-18, r^2= 6.3D-01 20217 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20218 ----- ------------ --------------- ----- ------------ --------------- 20219 3 3.860822 1 Ar s 14 -2.018683 1 Ar dxx 20220 17 -2.018683 1 Ar dyy 19 -2.018683 1 Ar dzz 20221 4 0.877982 1 Ar s 2 0.672786 1 Ar s 20222 1 -0.196483 1 Ar s 20223 20224 ----------------------- 20225 Performance information 20226 ----------------------- 20227 20228 Timer overhead = 3.00D-07 seconds/call 20229 20230 Nr. of calls CPU time (s) Wall time (s) GFlops 20231 --------------- ------------------- ------------------------------ ------------------- 20232Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 20233dft: 1-e 5 5 5 0.0 0.0 0.0 2.29E-4 2.31E-4 2.31E-4 4.62E-5 0.0 0.0 0.0 20234dft: gues 1 1 1 3.30E-2 3.35E-2 3.40E-2 3.34E-2 3.34E-2 3.35E-2 3.35E-2 0.0 0.0 0.0 20235dft: xc 5 5 5 0.17 0.17 0.17 0.17 0.17 0.17 3.47E-2 0.0 0.0 0.0 20236dft:xcrho 35 47 60 3.00E-2 3.50E-2 3.90E-2 3.42E-2 3.48E-2 3.53E-2 5.88E-4 0.0 0.0 0.0 20237dft:tabcd 35 47 60 2.10E-2 2.45E-2 2.70E-2 2.15E-2 2.26E-2 2.40E-2 4.00E-4 0.0 0.0 0.0 20238dft:ebf 35 47 60 2.20E-2 2.27E-2 2.40E-2 1.69E-2 1.90E-2 2.37E-2 3.95E-4 0.0 0.0 0.0 20239dft:excf 35 47 60 1.50E-2 1.60E-2 1.80E-2 1.89E-2 1.98E-2 2.05E-2 3.42E-4 0.0 0.0 0.0 20240dft:diag 6 6 6 0.0 0.0 0.0 4.06E-4 4.07E-4 4.08E-4 6.80E-5 0.0 0.0 0.0 20241dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.87E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 20242dft:bld12 5 5 5 0.0 0.0 0.0 4.98E-4 4.99E-4 4.99E-4 9.99E-5 0.0 0.0 0.0 20243dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.77E-3 1.77E-3 1.77E-3 3.55E-4 0.0 0.0 0.0 20244dft:fockb 5 5 5 0.17 0.17 0.17 0.17 0.17 0.17 3.48E-2 0.0 0.0 0.0 20245dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.10E-3 1.14E-3 1.15E-3 2.82E-5 0.0 0.0 0.0 20246dft:scfen 1 1 1 1.00E-3 3.25E-3 4.00E-3 4.60E-3 4.60E-3 4.60E-3 4.60E-3 0.0 0.0 0.0 20247dft:scf 1 1 1 0.21 0.21 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 20248dft:total 1 1 1 0.22 0.22 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 20249 20250 The average no. of pstat calls per process was 2.69D+02 20251 with a timing overhead of 8.07D-05s 20252 20253 20254 Task times cpu: 0.2s wall: 0.2s 20255 20256 20257 NWChem Input Module 20258 ------------------- 20259 20260 20261 20262 NWChem DFT Module 20263 ----------------- 20264 20265 20266 20267 20268 Summary of "ao basis" -> "ao basis" (cartesian) 20269 ------------------------------------------------------------------------------ 20270 Tag Description Shells Functions and Types 20271 ---------------- ------------------------------ ------ --------------------- 20272 Ar user specified 8 19 4s3p1d 20273 20274 20275 Caching 1-el integrals 20276 20277 General Information 20278 ------------------- 20279 SCF calculation type: DFT 20280 Wavefunction type: closed shell. 20281 No. of atoms : 1 20282 No. of electrons : 18 20283 Alpha electrons : 9 20284 Beta electrons : 9 20285 Charge : 0 20286 Spin multiplicity: 1 20287 Use of symmetry is: off; symmetry adaption is: off 20288 Maximum number of iterations: 30 20289 AO basis - number of functions: 19 20290 number of shells: 8 20291 Convergence on energy requested: 1.00D-06 20292 Convergence on density requested: 1.00D-05 20293 Convergence on gradient requested: 5.00D-04 20294 20295 XC Information 20296 -------------- 20297 Slater Exchange Functional 1.000 local 20298 VWN V Correlation Functional 1.000 local 20299 20300 Grid Information 20301 ---------------- 20302 Grid used for XC integration: medium 20303 Radial quadrature: Mura-Knowles 20304 Angular quadrature: Lebedev. 20305 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 20306 --- ---------- --------- --------- --------- 20307 Ar 1.00 88 4.0 590 20308 Grid pruning is: on 20309 Number of quadrature shells: 88 20310 Spatial weights used: Erf1 20311 20312 Convergence Information 20313 ----------------------- 20314 Convergence aids based upon iterative change in 20315 total energy or number of iterations. 20316 Levelshifting, if invoked, occurs when the 20317 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 20318 DIIS, if invoked, will attempt to extrapolate 20319 using up to (NFOCK): 10 stored Fock matrices. 20320 20321 Damping( 0%) Levelshifting(0.5) DIIS 20322 --------------- ------------------- --------------- 20323 dE on: start ASAP start 20324 dE off: 2 iters 30 iters 30 iters 20325 20326 20327 Screening Tolerance Information 20328 ------------------------------- 20329 Density screening/tol_rho: 1.00D-10 20330 AO Gaussian exp screening on grid/accAOfunc: 14 20331 CD Gaussian exp screening on grid/accCDfunc: 20 20332 XC Gaussian exp screening on grid/accXCfunc: 20 20333 Schwarz screening/accCoul: 1.00D-08 20334 20335 ================================== 20336 === Current Density Functional === 20337 ================================== 20338 20339 1.00000000 Hartree-Fock Exchange 20340 1.00000000 M08-SO Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 20341 20342 Superposition of Atomic Density Guess 20343 ------------------------------------- 20344 20345 Sum of atomic energies: -526.71772032 20346 20347 Non-variational initial energy 20348 ------------------------------ 20349 20350 Total energy = -526.717720 20351 1-e energy = -727.986939 20352 2-e energy = 201.269218 20353 HOMO = -0.592639 20354 LUMO = 0.610043 20355 20356 Time after variat. SCF: 11.2 20357 Time prior to 1st pass: 11.2 20358 20359 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 20360 Record size in doubles = 12289 No. of grid_pts per rec = 3070 20361 Max. records in memory = 6 Max. recs in file = 253312716 20362 20363 20364 Memory utilization after 1st SCF pass: 20365 Heap Space remaining (MW): 13.03 13031073 20366 Stack Space remaining (MW): 13.11 13107002 20367 20368 convergence iter energy DeltaE RMS-Dens Diis-err time 20369 ---------------- ----- ----------------- --------- --------- --------- ------ 20370 d= 0,ls=0.0,diis 1 -527.2355571131 -5.27D+02 6.54D-03 3.85D-02 11.3 20371 d= 0,ls=0.0,diis 2 -527.2373842728 -1.83D-03 1.32D-03 7.20D-04 11.3 20372 d= 0,ls=0.0,diis 3 -527.2374224701 -3.82D-05 1.62D-04 1.04D-05 11.4 20373 d= 0,ls=0.0,diis 4 -527.2374236485 -1.18D-06 2.00D-05 1.28D-07 11.4 20374 d= 0,ls=0.0,diis 5 -527.2374236596 -1.10D-08 1.25D-06 3.60D-10 11.4 20375 20376 20377 Total DFT energy = -527.237423659551 20378 One electron energy = -728.595553383081 20379 Coulomb energy = 232.034008920749 20380 Exchange-Corr. energy = -30.675879197218 20381 Nuclear repulsion energy = 0.000000000000 20382 20383 Numeric. integr. density = 18.000000107762 20384 20385 Total iterative time = 0.2s 20386 20387 20388 20389 DFT Final Molecular Orbital Analysis 20390 ------------------------------------ 20391 20392 Vector 1 Occ=2.000000D+00 E=-1.185462D+02 20393 MO Center= -7.4D-18, 1.4D-18, -6.6D-18, r^2= 2.8D-03 20394 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20395 ----- ------------ --------------- ----- ------------ --------------- 20396 1 0.996267 1 Ar s 20397 20398 Vector 2 Occ=2.000000D+00 E=-1.237766D+01 20399 MO Center= 1.1D-16, 2.5D-16, 2.0D-16, r^2= 5.6D-02 20400 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20401 ----- ------------ --------------- ----- ------------ --------------- 20402 2 1.055073 1 Ar s 1 -0.314716 1 Ar s 20403 20404 Vector 3 Occ=2.000000D+00 E=-9.597687D+00 20405 MO Center= 4.2D-17, -9.2D-17, 2.8D-17, r^2= 4.9D-02 20406 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20407 ----- ------------ --------------- ----- ------------ --------------- 20408 6 0.892807 1 Ar py 5 -0.382658 1 Ar px 20409 7 -0.231101 1 Ar pz 20410 20411 Vector 4 Occ=2.000000D+00 E=-9.597687D+00 20412 MO Center= -2.1D-16, -8.1D-17, 1.5D-17, r^2= 4.9D-02 20413 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20414 ----- ------------ --------------- ----- ------------ --------------- 20415 5 0.922011 1 Ar px 6 0.375842 1 Ar py 20416 20417 Vector 5 Occ=2.000000D+00 E=-9.597687D+00 20418 MO Center= 1.4D-17, -3.9D-17, -2.6D-16, r^2= 4.9D-02 20419 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20420 ----- ------------ --------------- ----- ------------ --------------- 20421 7 0.968480 1 Ar pz 6 0.242029 1 Ar py 20422 20423 Vector 6 Occ=2.000000D+00 E=-1.333662D+00 20424 MO Center= 9.3D-16, 5.9D-16, 9.3D-16, r^2= 6.6D-01 20425 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20426 ----- ------------ --------------- ----- ------------ --------------- 20427 3 0.607172 1 Ar s 4 0.452557 1 Ar s 20428 2 0.383495 1 Ar s 20429 20430 Vector 7 Occ=2.000000D+00 E=-6.352934D-01 20431 MO Center= -1.3D-15, -1.8D-15, 1.8D-16, r^2= 9.2D-01 20432 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20433 ----- ------------ --------------- ----- ------------ --------------- 20434 9 0.694309 1 Ar py 8 0.440093 1 Ar px 20435 12 0.273089 1 Ar py 6 -0.266570 1 Ar py 20436 11 0.173100 1 Ar px 5 -0.168968 1 Ar px 20437 20438 Vector 8 Occ=2.000000D+00 E=-6.352934D-01 20439 MO Center= -1.0D-15, 5.0D-16, -1.6D-15, r^2= 9.2D-01 20440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20441 ----- ------------ --------------- ----- ------------ --------------- 20442 10 0.675888 1 Ar pz 8 0.419348 1 Ar px 20443 13 0.265844 1 Ar pz 7 -0.259498 1 Ar pz 20444 9 -0.214197 1 Ar py 11 0.164940 1 Ar px 20445 5 -0.161003 1 Ar px 20446 20447 Vector 9 Occ=2.000000D+00 E=-6.352934D-01 20448 MO Center= 2.1D-16, 4.7D-17, -2.9D-16, r^2= 9.2D-01 20449 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20450 ----- ------------ --------------- ----- ------------ --------------- 20451 8 0.555898 1 Ar px 10 -0.467891 1 Ar pz 20452 9 -0.388088 1 Ar py 11 0.218649 1 Ar px 20453 5 -0.213430 1 Ar px 13 -0.184033 1 Ar pz 20454 7 0.179640 1 Ar pz 12 -0.152645 1 Ar py 20455 20456 Vector 10 Occ=0.000000D+00 E= 6.046346D-01 20457 MO Center= 4.9D-16, -2.8D-16, -6.9D-17, r^2= 2.5D+00 20458 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20459 ----- ------------ --------------- ----- ------------ --------------- 20460 11 0.918758 1 Ar px 8 -0.799305 1 Ar px 20461 12 -0.778761 1 Ar py 9 0.677510 1 Ar py 20462 5 0.220547 1 Ar px 6 -0.186941 1 Ar py 20463 13 -0.153618 1 Ar pz 20464 20465 Vector 11 Occ=0.000000D+00 E= 6.046346D-01 20466 MO Center= 5.8D-15, 7.3D-15, -1.7D-15, r^2= 2.5D+00 20467 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20468 ----- ------------ --------------- ----- ------------ --------------- 20469 12 0.929236 1 Ar py 9 -0.808420 1 Ar py 20470 11 0.752232 1 Ar px 8 -0.654430 1 Ar px 20471 6 0.223062 1 Ar py 13 -0.211784 1 Ar pz 20472 10 0.184248 1 Ar pz 5 0.180573 1 Ar px 20473 20474 Vector 12 Occ=0.000000D+00 E= 6.046346D-01 20475 MO Center= 2.1D-15, 6.1D-16, 9.6D-15, r^2= 2.5D+00 20476 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20477 ----- ------------ --------------- ----- ------------ --------------- 20478 13 1.185636 1 Ar pz 10 -1.031485 1 Ar pz 20479 7 0.284611 1 Ar pz 11 0.253407 1 Ar px 20480 8 -0.220460 1 Ar px 20481 20482 Vector 13 Occ=0.000000D+00 E= 7.339776D-01 20483 MO Center= -7.3D-15, -6.4D-15, -6.9D-15, r^2= 1.8D+00 20484 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20485 ----- ------------ --------------- ----- ------------ --------------- 20486 4 1.972779 1 Ar s 3 -1.259575 1 Ar s 20487 14 -0.295742 1 Ar dxx 17 -0.295742 1 Ar dyy 20488 19 -0.295742 1 Ar dzz 20489 20490 Vector 14 Occ=0.000000D+00 E= 1.190970D+00 20491 MO Center= 9.3D-17, 6.1D-17, 3.1D-16, r^2= 5.8D-01 20492 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20493 ----- ------------ --------------- ----- ------------ --------------- 20494 19 0.993451 1 Ar dzz 17 -0.553814 1 Ar dyy 20495 14 -0.439636 1 Ar dxx 20496 20497 Vector 15 Occ=0.000000D+00 E= 1.190970D+00 20498 MO Center= 1.2D-16, 2.0D-16, -2.9D-18, r^2= 5.8D-01 20499 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20500 ----- ------------ --------------- ----- ------------ --------------- 20501 14 0.876665 1 Ar dxx 17 -0.827400 1 Ar dyy 20502 16 -0.223844 1 Ar dxz 18 -0.164149 1 Ar dyz 20503 20504 Vector 16 Occ=0.000000D+00 E= 1.190970D+00 20505 MO Center= 9.4D-18, -8.2D-18, 1.7D-16, r^2= 5.8D-01 20506 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20507 ----- ------------ --------------- ----- ------------ --------------- 20508 18 1.573959 1 Ar dyz 16 0.660857 1 Ar dxz 20509 14 0.158664 1 Ar dxx 20510 20511 Vector 17 Occ=0.000000D+00 E= 1.190970D+00 20512 MO Center= -3.6D-17, 1.3D-16, -1.4D-17, r^2= 5.8D-01 20513 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20514 ----- ------------ --------------- ----- ------------ --------------- 20515 15 1.702954 1 Ar dxy 18 0.214200 1 Ar dyz 20516 16 -0.194251 1 Ar dxz 20517 20518 Vector 18 Occ=0.000000D+00 E= 1.190970D+00 20519 MO Center= 5.8D-17, -1.9D-17, 8.7D-17, r^2= 5.8D-01 20520 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20521 ----- ------------ --------------- ----- ------------ --------------- 20522 16 1.567569 1 Ar dxz 18 -0.666715 1 Ar dyz 20523 15 0.273979 1 Ar dxy 20524 20525 Vector 19 Occ=0.000000D+00 E= 4.717164D+00 20526 MO Center= 8.4D-18, 1.2D-17, -1.7D-17, r^2= 6.3D-01 20527 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20528 ----- ------------ --------------- ----- ------------ --------------- 20529 3 3.857927 1 Ar s 14 -2.019294 1 Ar dxx 20530 17 -2.019294 1 Ar dyy 19 -2.019294 1 Ar dzz 20531 4 0.881241 1 Ar s 2 0.673529 1 Ar s 20532 1 -0.196669 1 Ar s 20533 20534 ----------------------- 20535 Performance information 20536 ----------------------- 20537 20538 Timer overhead = 5.00D-07 seconds/call 20539 20540 Nr. of calls CPU time (s) Wall time (s) GFlops 20541 --------------- ------------------- ------------------------------ ------------------- 20542Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 20543dft: 1-e 5 5 5 0.0 0.0 0.0 2.27E-4 2.28E-4 2.30E-4 4.60E-5 0.0 0.0 0.0 20544dft: gues 1 1 1 3.20E-2 3.25E-2 3.30E-2 3.34E-2 3.34E-2 3.34E-2 3.34E-2 0.0 0.0 0.0 20545dft: xc 5 5 5 0.17 0.17 0.17 0.17 0.17 0.17 3.48E-2 0.0 0.0 0.0 20546dft:xcrho 35 47 70 3.30E-2 3.47E-2 3.70E-2 3.40E-2 3.48E-2 3.57E-2 5.10E-4 0.0 0.0 0.0 20547dft:tabcd 35 47 70 1.90E-2 2.05E-2 2.20E-2 2.19E-2 2.30E-2 2.41E-2 3.44E-4 0.0 0.0 0.0 20548dft:ebf 35 47 70 1.40E-2 1.80E-2 2.60E-2 1.65E-2 1.90E-2 2.38E-2 3.40E-4 0.0 0.0 0.0 20549dft:excf 35 47 70 1.60E-2 2.02E-2 2.20E-2 1.85E-2 1.98E-2 2.08E-2 2.97E-4 0.0 0.0 0.0 20550dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 4.08E-4 4.09E-4 4.10E-4 6.84E-5 0.0 0.0 0.0 20551dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.80E-5 3.86E-5 7.72E-6 0.0 0.0 0.0 20552dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 5.07E-4 5.08E-4 5.09E-4 1.02E-4 0.0 0.0 0.0 20553dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 1.78E-3 1.78E-3 1.78E-3 3.57E-4 0.0 0.0 0.0 20554dft:fockb 5 5 5 0.17 0.17 0.17 0.17 0.17 0.17 3.49E-2 0.0 0.0 0.0 20555dft:dgemm 41 41 41 0.0 0.0 0.0 1.09E-3 1.13E-3 1.15E-3 2.80E-5 0.0 0.0 0.0 20556dft:scfen 1 1 1 0.0 3.50E-3 5.00E-3 4.77E-3 4.77E-3 4.77E-3 4.77E-3 0.0 0.0 0.0 20557dft:scf 1 1 1 0.21 0.21 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 20558dft:total 1 1 1 0.22 0.23 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 20559 20560 The average no. of pstat calls per process was 2.69D+02 20561 with a timing overhead of 1.34D-04s 20562 20563 20564 Task times cpu: 0.2s wall: 0.2s 20565 20566 20567 NWChem Input Module 20568 ------------------- 20569 20570 20571 20572 NWChem DFT Module 20573 ----------------- 20574 20575 20576 20577 20578 Summary of "ao basis" -> "ao basis" (cartesian) 20579 ------------------------------------------------------------------------------ 20580 Tag Description Shells Functions and Types 20581 ---------------- ------------------------------ ------ --------------------- 20582 Ar user specified 8 19 4s3p1d 20583 20584 20585 Caching 1-el integrals 20586 20587 General Information 20588 ------------------- 20589 SCF calculation type: DFT 20590 Wavefunction type: closed shell. 20591 No. of atoms : 1 20592 No. of electrons : 18 20593 Alpha electrons : 9 20594 Beta electrons : 9 20595 Charge : 0 20596 Spin multiplicity: 1 20597 Use of symmetry is: off; symmetry adaption is: off 20598 Maximum number of iterations: 30 20599 AO basis - number of functions: 19 20600 number of shells: 8 20601 Convergence on energy requested: 1.00D-06 20602 Convergence on density requested: 1.00D-05 20603 Convergence on gradient requested: 5.00D-04 20604 20605 XC Information 20606 -------------- 20607 Slater Exchange Functional 1.000 local 20608 VWN V Correlation Functional 1.000 local 20609 20610 Grid Information 20611 ---------------- 20612 Grid used for XC integration: medium 20613 Radial quadrature: Mura-Knowles 20614 Angular quadrature: Lebedev. 20615 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 20616 --- ---------- --------- --------- --------- 20617 Ar 1.00 88 4.0 590 20618 Grid pruning is: on 20619 Number of quadrature shells: 88 20620 Spatial weights used: Erf1 20621 20622 Convergence Information 20623 ----------------------- 20624 Convergence aids based upon iterative change in 20625 total energy or number of iterations. 20626 Levelshifting, if invoked, occurs when the 20627 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 20628 DIIS, if invoked, will attempt to extrapolate 20629 using up to (NFOCK): 10 stored Fock matrices. 20630 20631 Damping( 0%) Levelshifting(0.5) DIIS 20632 --------------- ------------------- --------------- 20633 dE on: start ASAP start 20634 dE off: 2 iters 30 iters 30 iters 20635 20636 20637 Screening Tolerance Information 20638 ------------------------------- 20639 Density screening/tol_rho: 1.00D-10 20640 AO Gaussian exp screening on grid/accAOfunc: 14 20641 CD Gaussian exp screening on grid/accCDfunc: 20 20642 XC Gaussian exp screening on grid/accXCfunc: 20 20643 Schwarz screening/accCoul: 1.00D-08 20644 20645 ================================== 20646 === Current Density Functional === 20647 ================================== 20648 20649 1.00000000 Hartree-Fock Exchange 20650 1.00000000 M11 Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 20651 20652 Superposition of Atomic Density Guess 20653 ------------------------------------- 20654 20655 Sum of atomic energies: -526.71772032 20656 20657 Non-variational initial energy 20658 ------------------------------ 20659 20660 Total energy = -526.717720 20661 1-e energy = -727.986939 20662 2-e energy = 201.269218 20663 HOMO = -0.592639 20664 LUMO = 0.610043 20665 20666 Time after variat. SCF: 11.5 20667 Time prior to 1st pass: 11.5 20668 20669 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 20670 Record size in doubles = 12289 No. of grid_pts per rec = 3070 20671 Max. records in memory = 6 Max. recs in file = 253312716 20672 20673 20674 Memory utilization after 1st SCF pass: 20675 Heap Space remaining (MW): 13.03 13031073 20676 Stack Space remaining (MW): 13.11 13107002 20677 20678 convergence iter energy DeltaE RMS-Dens Diis-err time 20679 ---------------- ----- ----------------- --------- --------- --------- ------ 20680 d= 0,ls=0.0,diis 1 -527.5058704369 -5.28D+02 4.78D-03 1.64D-02 11.5 20681 d= 0,ls=0.0,diis 2 -527.5067870543 -9.17D-04 1.00D-03 4.12D-04 11.5 20682 d= 0,ls=0.0,diis 3 -527.5068161328 -2.91D-05 1.44D-04 6.21D-06 11.6 20683 d= 0,ls=0.0,diis 4 -527.5068169980 -8.65D-07 2.26D-05 1.37D-07 11.6 20684 d= 0,ls=0.0,diis 5 -527.5068170112 -1.33D-08 4.45D-07 5.70D-11 11.6 20685 20686 20687 Total DFT energy = -527.506817011220 20688 One electron energy = -728.507361691293 20689 Coulomb energy = 231.935546655752 20690 Exchange-Corr. energy = -30.935001975680 20691 Nuclear repulsion energy = 0.000000000000 20692 20693 Numeric. integr. density = 18.000000109304 20694 20695 Total iterative time = 0.2s 20696 20697 20698 20699 DFT Final Molecular Orbital Analysis 20700 ------------------------------------ 20701 20702 Vector 1 Occ=2.000000D+00 E=-1.187203D+02 20703 MO Center= -2.1D-18, 2.5D-18, -9.3D-19, r^2= 2.8D-03 20704 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20705 ----- ------------ --------------- ----- ------------ --------------- 20706 1 0.996267 1 Ar s 20707 20708 Vector 2 Occ=2.000000D+00 E=-1.237230D+01 20709 MO Center= -2.4D-17, 3.8D-17, -2.3D-17, r^2= 5.6D-02 20710 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20711 ----- ------------ --------------- ----- ------------ --------------- 20712 2 1.053986 1 Ar s 1 -0.314331 1 Ar s 20713 20714 Vector 3 Occ=2.000000D+00 E=-9.621935D+00 20715 MO Center= 2.8D-17, 1.1D-17, 1.9D-18, r^2= 4.9D-02 20716 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20717 ----- ------------ --------------- ----- ------------ --------------- 20718 5 0.635606 1 Ar px 7 0.614665 1 Ar pz 20719 6 0.463892 1 Ar py 20720 20721 Vector 4 Occ=2.000000D+00 E=-9.621935D+00 20722 MO Center= -4.1D-18, -1.5D-18, -2.2D-17, r^2= 4.9D-02 20723 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20724 ----- ------------ --------------- ----- ------------ --------------- 20725 6 0.883141 1 Ar py 7 -0.357195 1 Ar pz 20726 5 -0.299126 1 Ar px 20727 20728 Vector 5 Occ=2.000000D+00 E=-9.621935D+00 20729 MO Center= -7.6D-18, 2.2D-17, 3.3D-17, r^2= 4.9D-02 20730 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20731 ----- ------------ --------------- ----- ------------ --------------- 20732 5 0.709600 1 Ar px 7 -0.701143 1 Ar pz 20733 20734 Vector 6 Occ=2.000000D+00 E=-1.325649D+00 20735 MO Center= -1.5D-16, -4.3D-16, -3.0D-16, r^2= 6.6D-01 20736 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20737 ----- ------------ --------------- ----- ------------ --------------- 20738 3 0.621162 1 Ar s 4 0.465289 1 Ar s 20739 2 0.387970 1 Ar s 20740 20741 Vector 7 Occ=2.000000D+00 E=-6.354010D-01 20742 MO Center= 3.9D-16, -6.1D-17, -1.2D-16, r^2= 9.2D-01 20743 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20744 ----- ------------ --------------- ----- ------------ --------------- 20745 8 0.728602 1 Ar px 10 -0.323315 1 Ar pz 20746 11 0.289305 1 Ar px 5 -0.279839 1 Ar px 20747 9 -0.199704 1 Ar py 20748 20749 Vector 8 Occ=2.000000D+00 E=-6.354010D-01 20750 MO Center= 2.4D-17, 7.2D-16, -2.1D-16, r^2= 9.2D-01 20751 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20752 ----- ------------ --------------- ----- ------------ --------------- 20753 9 0.792477 1 Ar py 12 0.314667 1 Ar py 20754 6 -0.304372 1 Ar py 10 -0.161450 1 Ar pz 20755 20756 Vector 9 Occ=2.000000D+00 E=-6.354010D-01 20757 MO Center= 3.4D-16, 6.0D-17, 9.8D-16, r^2= 9.2D-01 20758 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20759 ----- ------------ --------------- ----- ------------ --------------- 20760 10 0.738022 1 Ar pz 8 0.351033 1 Ar px 20761 13 0.293045 1 Ar pz 7 -0.283457 1 Ar pz 20762 20763 Vector 10 Occ=0.000000D+00 E= 6.078932D-01 20764 MO Center= -2.9D-16, -2.6D-16, -1.8D-15, r^2= 2.5D+00 20765 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20766 ----- ------------ --------------- ----- ------------ --------------- 20767 13 1.197663 1 Ar pz 10 -1.044007 1 Ar pz 20768 7 0.288230 1 Ar pz 12 0.171529 1 Ar py 20769 20770 Vector 11 Occ=0.000000D+00 E= 6.078932D-01 20771 MO Center= -2.3D-15, -2.0D-15, 5.2D-16, r^2= 2.5D+00 20772 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20773 ----- ------------ --------------- ----- ------------ --------------- 20774 11 0.889673 1 Ar px 12 0.804294 1 Ar py 20775 8 -0.775531 1 Ar px 9 -0.701106 1 Ar py 20776 5 0.214109 1 Ar px 6 0.193562 1 Ar py 20777 13 -0.185172 1 Ar pz 10 0.161415 1 Ar pz 20778 20779 Vector 12 Occ=0.000000D+00 E= 6.078932D-01 20780 MO Center= 2.9D-16, -2.1D-16, 3.4D-17, r^2= 2.5D+00 20781 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20782 ----- ------------ --------------- ----- ------------ --------------- 20783 12 -0.892403 1 Ar py 11 0.819940 1 Ar px 20784 9 0.777911 1 Ar py 8 -0.714745 1 Ar px 20785 6 -0.214766 1 Ar py 5 0.197327 1 Ar px 20786 20787 Vector 13 Occ=0.000000D+00 E= 7.218191D-01 20788 MO Center= 1.8D-15, 2.2D-15, 9.0D-16, r^2= 1.7D+00 20789 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20790 ----- ------------ --------------- ----- ------------ --------------- 20791 4 1.962212 1 Ar s 3 -1.299579 1 Ar s 20792 14 -0.276174 1 Ar dxx 17 -0.276174 1 Ar dyy 20793 19 -0.276174 1 Ar dzz 20794 20795 Vector 14 Occ=0.000000D+00 E= 1.189759D+00 20796 MO Center= -4.1D-18, -1.9D-16, 2.2D-16, r^2= 5.8D-01 20797 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20798 ----- ------------ --------------- ----- ------------ --------------- 20799 19 0.980395 1 Ar dzz 17 -0.660134 1 Ar dyy 20800 14 -0.320261 1 Ar dxx 20801 20802 Vector 15 Occ=0.000000D+00 E= 1.189759D+00 20803 MO Center= 1.9D-17, -1.7D-16, 5.0D-17, r^2= 5.8D-01 20804 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20805 ----- ------------ --------------- ----- ------------ --------------- 20806 14 0.929235 1 Ar dxx 17 -0.734069 1 Ar dyy 20807 18 0.343210 1 Ar dyz 19 -0.195166 1 Ar dzz 20808 20809 Vector 16 Occ=0.000000D+00 E= 1.189759D+00 20810 MO Center= 4.9D-17, 1.0D-16, 1.3D-16, r^2= 5.8D-01 20811 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20812 ----- ------------ --------------- ----- ------------ --------------- 20813 18 1.618931 1 Ar dyz 16 0.508626 1 Ar dxz 20814 14 -0.173751 1 Ar dxx 20815 20816 Vector 17 Occ=0.000000D+00 E= 1.189759D+00 20817 MO Center= 1.3D-16, -1.8D-16, -9.8D-17, r^2= 5.8D-01 20818 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20819 ----- ------------ --------------- ----- ------------ --------------- 20820 15 1.516160 1 Ar dxy 16 0.824667 1 Ar dxz 20821 20822 Vector 18 Occ=0.000000D+00 E= 1.189759D+00 20823 MO Center= 2.1D-16, 2.1D-17, -2.5D-16, r^2= 5.8D-01 20824 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20825 ----- ------------ --------------- ----- ------------ --------------- 20826 16 1.435685 1 Ar dxz 15 -0.827341 1 Ar dxy 20827 18 -0.489615 1 Ar dyz 20828 20829 Vector 19 Occ=0.000000D+00 E= 4.731306D+00 20830 MO Center= 2.6D-18, 2.1D-18, 1.9D-17, r^2= 6.4D-01 20831 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20832 ----- ------------ --------------- ----- ------------ --------------- 20833 3 3.842490 1 Ar s 14 -2.022180 1 Ar dxx 20834 17 -2.022180 1 Ar dyy 19 -2.022180 1 Ar dzz 20835 4 0.898044 1 Ar s 2 0.672810 1 Ar s 20836 1 -0.195723 1 Ar s 20837 20838 ----------------------- 20839 Performance information 20840 ----------------------- 20841 20842 Timer overhead = 4.00D-07 seconds/call 20843 20844 Nr. of calls CPU time (s) Wall time (s) GFlops 20845 --------------- ------------------- ------------------------------ ------------------- 20846Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 20847dft: 1-e 5 5 5 0.0 0.0 0.0 2.27E-4 2.27E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 20848dft: gues 1 1 1 3.20E-2 3.25E-2 3.40E-2 3.39E-2 3.39E-2 3.40E-2 3.40E-2 0.0 0.0 0.0 20849dft: xc 5 5 5 0.17 0.17 0.17 0.17 0.17 0.17 3.45E-2 0.0 0.0 0.0 20850dft:xcrho 35 47 60 2.90E-2 3.37E-2 3.70E-2 3.39E-2 3.48E-2 3.54E-2 5.91E-4 0.0 0.0 0.0 20851dft:tabcd 35 47 60 1.80E-2 2.05E-2 2.30E-2 2.16E-2 2.26E-2 2.39E-2 3.98E-4 0.0 0.0 0.0 20852dft:ebf 35 47 60 1.30E-2 1.72E-2 2.50E-2 1.70E-2 1.90E-2 2.37E-2 3.95E-4 0.0 0.0 0.0 20853dft:excf 35 47 60 2.10E-2 2.35E-2 2.60E-2 1.89E-2 1.95E-2 2.02E-2 3.37E-4 0.0 0.0 0.0 20854dft:diag 6 6 6 0.0 0.0 0.0 3.99E-4 4.00E-4 4.01E-4 6.68E-5 0.0 0.0 0.0 20855dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.91E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 20856dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 5.01E-4 5.03E-4 5.04E-4 1.01E-4 0.0 0.0 0.0 20857dft:diis 5 5 5 3.00E-3 3.50E-3 4.00E-3 1.78E-3 1.78E-3 1.78E-3 3.56E-4 0.0 0.0 0.0 20858dft:fockb 5 5 5 0.17 0.17 0.17 0.17 0.17 0.17 3.46E-2 0.0 0.0 0.0 20859dft:dgemm 41 41 41 1.00E-3 1.50E-3 2.00E-3 1.10E-3 1.14E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 20860dft:scfen 1 1 1 9.99E-4 3.50E-3 5.00E-3 4.62E-3 4.62E-3 4.63E-3 4.63E-3 0.0 0.0 0.0 20861dft:scf 1 1 1 0.21 0.21 0.21 0.22 0.22 0.22 0.22 0.0 0.0 0.0 20862dft:total 1 1 1 0.22 0.22 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 20863 20864 The average no. of pstat calls per process was 2.69D+02 20865 with a timing overhead of 1.08D-04s 20866 20867 20868 Task times cpu: 0.2s wall: 0.2s 20869 20870 20871 NWChem Input Module 20872 ------------------- 20873 20874 20875 20876 NWChem DFT Module 20877 ----------------- 20878 20879 20880 20881 20882 Summary of "ao basis" -> "ao basis" (cartesian) 20883 ------------------------------------------------------------------------------ 20884 Tag Description Shells Functions and Types 20885 ---------------- ------------------------------ ------ --------------------- 20886 Ar user specified 8 19 4s3p1d 20887 20888 20889 Caching 1-el integrals 20890 20891 General Information 20892 ------------------- 20893 SCF calculation type: DFT 20894 Wavefunction type: closed shell. 20895 No. of atoms : 1 20896 No. of electrons : 18 20897 Alpha electrons : 9 20898 Beta electrons : 9 20899 Charge : 0 20900 Spin multiplicity: 1 20901 Use of symmetry is: off; symmetry adaption is: off 20902 Maximum number of iterations: 30 20903 AO basis - number of functions: 19 20904 number of shells: 8 20905 Convergence on energy requested: 1.00D-06 20906 Convergence on density requested: 1.00D-05 20907 Convergence on gradient requested: 5.00D-04 20908 20909 XC Information 20910 -------------- 20911 Slater Exchange Functional 1.000 local 20912 VWN V Correlation Functional 1.000 local 20913 20914 Grid Information 20915 ---------------- 20916 Grid used for XC integration: medium 20917 Radial quadrature: Mura-Knowles 20918 Angular quadrature: Lebedev. 20919 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 20920 --- ---------- --------- --------- --------- 20921 Ar 1.00 88 4.0 590 20922 Grid pruning is: on 20923 Number of quadrature shells: 88 20924 Spatial weights used: Erf1 20925 20926 Convergence Information 20927 ----------------------- 20928 Convergence aids based upon iterative change in 20929 total energy or number of iterations. 20930 Levelshifting, if invoked, occurs when the 20931 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 20932 DIIS, if invoked, will attempt to extrapolate 20933 using up to (NFOCK): 10 stored Fock matrices. 20934 20935 Damping( 0%) Levelshifting(0.5) DIIS 20936 --------------- ------------------- --------------- 20937 dE on: start ASAP start 20938 dE off: 2 iters 30 iters 30 iters 20939 20940 20941 Screening Tolerance Information 20942 ------------------------------- 20943 Density screening/tol_rho: 1.00D-10 20944 AO Gaussian exp screening on grid/accAOfunc: 14 20945 CD Gaussian exp screening on grid/accCDfunc: 20 20946 XC Gaussian exp screening on grid/accXCfunc: 20 20947 Schwarz screening/accCoul: 1.00D-08 20948 20949 ================================== 20950 === Current Density Functional === 20951 ================================== 20952 20953 1.00000000 Hartree-Fock Exchange 20954 1.00000000 M11-L Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 20955 20956 Superposition of Atomic Density Guess 20957 ------------------------------------- 20958 20959 Sum of atomic energies: -526.71772032 20960 20961 Non-variational initial energy 20962 ------------------------------ 20963 20964 Total energy = -526.717720 20965 1-e energy = -727.986939 20966 2-e energy = 201.269218 20967 HOMO = -0.592639 20968 LUMO = 0.610043 20969 20970 Time after variat. SCF: 11.7 20971 Time prior to 1st pass: 11.7 20972 20973 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 20974 Record size in doubles = 12289 No. of grid_pts per rec = 3070 20975 Max. records in memory = 6 Max. recs in file = 253312716 20976 20977 20978 Memory utilization after 1st SCF pass: 20979 Heap Space remaining (MW): 13.03 13031073 20980 Stack Space remaining (MW): 13.11 13107002 20981 20982 convergence iter energy DeltaE RMS-Dens Diis-err time 20983 ---------------- ----- ----------------- --------- --------- --------- ------ 20984 d= 0,ls=0.0,diis 1 -526.7559650039 -5.27D+02 7.85D-03 9.25D-02 11.7 20985 d= 0,ls=0.0,diis 2 -526.7593026799 -3.34D-03 1.42D-03 9.59D-04 11.8 20986 d= 0,ls=0.0,diis 3 -526.7593553433 -5.27D-05 1.72D-04 9.54D-06 11.8 20987 d= 0,ls=0.0,diis 4 -526.7593566378 -1.29D-06 3.27D-05 3.08D-07 11.8 20988 d= 0,ls=0.0,diis 5 -526.7593566678 -3.00D-08 1.21D-06 5.81D-10 11.9 20989 20990 20991 Total DFT energy = -526.759356667759 20992 One electron energy = -728.684164268012 20993 Coulomb energy = 232.136916604882 20994 Exchange-Corr. energy = -30.212109004629 20995 Nuclear repulsion energy = 0.000000000000 20996 20997 Numeric. integr. density = 18.000000105276 20998 20999 Total iterative time = 0.2s 21000 21001 21002 21003 DFT Final Molecular Orbital Analysis 21004 ------------------------------------ 21005 21006 Vector 1 Occ=2.000000D+00 E=-1.186327D+02 21007 MO Center= 3.0D-18, -1.0D-18, -6.3D-20, r^2= 2.8D-03 21008 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21009 ----- ------------ --------------- ----- ------------ --------------- 21010 1 0.996224 1 Ar s 21011 21012 Vector 2 Occ=2.000000D+00 E=-1.242653D+01 21013 MO Center= -6.3D-17, -3.6D-17, -5.3D-17, r^2= 5.6D-02 21014 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21015 ----- ------------ --------------- ----- ------------ --------------- 21016 2 1.057090 1 Ar s 1 -0.315508 1 Ar s 21017 21018 Vector 3 Occ=2.000000D+00 E=-9.608648D+00 21019 MO Center= 4.1D-17, 3.6D-17, 7.0D-17, r^2= 4.9D-02 21020 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21021 ----- ------------ --------------- ----- ------------ --------------- 21022 5 0.672665 1 Ar px 7 0.613651 1 Ar pz 21023 6 0.410706 1 Ar py 21024 21025 Vector 4 Occ=2.000000D+00 E=-9.608648D+00 21026 MO Center= -1.2D-17, 1.2D-17, -3.6D-18, r^2= 4.9D-02 21027 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21028 ----- ------------ --------------- ----- ------------ --------------- 21029 6 0.906685 1 Ar py 5 -0.363858 1 Ar px 21030 7 -0.207979 1 Ar pz 21031 21032 Vector 5 Occ=2.000000D+00 E=-9.608648D+00 21033 MO Center= 1.9D-17, 3.6D-18, -2.8D-17, r^2= 4.9D-02 21034 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21035 ----- ------------ --------------- ----- ------------ --------------- 21036 7 0.760199 1 Ar pz 5 -0.642537 1 Ar px 21037 21038 Vector 6 Occ=2.000000D+00 E=-1.350345D+00 21039 MO Center= -1.2D-16, -1.7D-16, -9.7D-17, r^2= 6.7D-01 21040 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21041 ----- ------------ --------------- ----- ------------ --------------- 21042 3 0.594628 1 Ar s 4 0.464803 1 Ar s 21043 2 0.380966 1 Ar s 21044 21045 Vector 7 Occ=2.000000D+00 E=-6.413157D-01 21046 MO Center= 1.1D-16, 3.4D-16, -5.8D-18, r^2= 9.1D-01 21047 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21048 ----- ------------ --------------- ----- ------------ --------------- 21049 9 0.622991 1 Ar py 8 0.534145 1 Ar px 21050 12 0.241196 1 Ar py 6 -0.238435 1 Ar py 21051 11 0.206798 1 Ar px 5 -0.204431 1 Ar px 21052 21053 Vector 8 Occ=2.000000D+00 E=-6.413157D-01 21054 MO Center= 6.4D-17, -1.2D-16, 3.4D-16, r^2= 9.1D-01 21055 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21056 ----- ------------ --------------- ----- ------------ --------------- 21057 10 0.562304 1 Ar pz 9 -0.445604 1 Ar py 21058 8 0.411419 1 Ar px 13 0.217700 1 Ar pz 21059 7 -0.215208 1 Ar pz 12 -0.172519 1 Ar py 21060 6 0.170544 1 Ar py 11 0.159284 1 Ar px 21061 5 -0.157461 1 Ar px 21062 21063 Vector 9 Occ=2.000000D+00 E=-6.413157D-01 21064 MO Center= 9.9D-17, 4.6D-17, -4.4D-17, r^2= 9.1D-01 21065 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21066 ----- ------------ --------------- ----- ------------ --------------- 21067 10 0.597699 1 Ar pz 8 -0.478996 1 Ar px 21068 9 0.311982 1 Ar py 13 0.231403 1 Ar pz 21069 7 -0.228755 1 Ar pz 11 -0.185447 1 Ar px 21070 5 0.183324 1 Ar px 21071 21072 Vector 10 Occ=0.000000D+00 E= 6.459401D-01 21073 MO Center= -9.8D-16, -9.5D-18, 5.4D-16, r^2= 2.5D+00 21074 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21075 ----- ------------ --------------- ----- ------------ --------------- 21076 11 1.061999 1 Ar px 8 -0.920901 1 Ar px 21077 13 -0.588657 1 Ar pz 10 0.510447 1 Ar pz 21078 5 0.253285 1 Ar px 21079 21080 Vector 11 Occ=0.000000D+00 E= 6.459401D-01 21081 MO Center= -8.7D-16, -4.5D-17, -1.5D-15, r^2= 2.5D+00 21082 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21083 ----- ------------ --------------- ----- ------------ --------------- 21084 13 1.062716 1 Ar pz 10 -0.921522 1 Ar pz 21085 11 0.589271 1 Ar px 8 -0.510980 1 Ar px 21086 7 0.253456 1 Ar pz 21087 21088 Vector 12 Occ=0.000000D+00 E= 6.459401D-01 21089 MO Center= -1.8D-17, -8.9D-17, -2.9D-17, r^2= 2.5D+00 21090 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21091 ----- ------------ --------------- ----- ------------ --------------- 21092 12 1.214222 1 Ar py 9 -1.052899 1 Ar py 21093 6 0.289590 1 Ar py 21094 21095 Vector 13 Occ=0.000000D+00 E= 7.766984D-01 21096 MO Center= 1.6D-15, 2.5D-17, 8.9D-16, r^2= 1.7D+00 21097 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21098 ----- ------------ --------------- ----- ------------ --------------- 21099 4 1.965988 1 Ar s 3 -1.279743 1 Ar s 21100 14 -0.287417 1 Ar dxx 17 -0.287417 1 Ar dyy 21101 19 -0.287417 1 Ar dzz 21102 21103 Vector 14 Occ=0.000000D+00 E= 1.227175D+00 21104 MO Center= 5.0D-17, 1.1D-16, 1.1D-17, r^2= 5.8D-01 21105 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21106 ----- ------------ --------------- ----- ------------ --------------- 21107 17 0.992529 1 Ar dyy 19 -0.580561 1 Ar dzz 21108 14 -0.411968 1 Ar dxx 21109 21110 Vector 15 Occ=0.000000D+00 E= 1.227175D+00 21111 MO Center= 3.7D-18, 3.6D-18, 1.4D-16, r^2= 5.8D-01 21112 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21113 ----- ------------ --------------- ----- ------------ --------------- 21114 14 0.898175 1 Ar dxx 19 -0.811017 1 Ar dzz 21115 18 -0.183117 1 Ar dyz 21116 21117 Vector 16 Occ=0.000000D+00 E= 1.227175D+00 21118 MO Center= -3.5D-18, 1.4D-16, -9.0D-17, r^2= 5.8D-01 21119 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21120 ----- ------------ --------------- ----- ------------ --------------- 21121 15 1.363244 1 Ar dxy 16 -1.035173 1 Ar dxz 21122 18 -0.254072 1 Ar dyz 21123 21124 Vector 17 Occ=0.000000D+00 E= 1.227175D+00 21125 MO Center= 1.4D-16, -1.8D-16, -1.1D-17, r^2= 5.8D-01 21126 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21127 ----- ------------ --------------- ----- ------------ --------------- 21128 18 1.243028 1 Ar dyz 16 -1.060753 1 Ar dxz 21129 15 -0.573343 1 Ar dxy 21130 21131 Vector 18 Occ=0.000000D+00 E= 1.227175D+00 21132 MO Center= 1.4D-16, 1.1D-16, 5.3D-17, r^2= 5.8D-01 21133 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21134 ----- ------------ --------------- ----- ------------ --------------- 21135 18 1.162352 1 Ar dyz 15 0.898528 1 Ar dxy 21136 16 0.880835 1 Ar dxz 21137 21138 Vector 19 Occ=0.000000D+00 E= 4.816048D+00 21139 MO Center= 9.5D-18, 2.8D-18, -3.4D-18, r^2= 6.3D-01 21140 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21141 ----- ------------ --------------- ----- ------------ --------------- 21142 3 3.853050 1 Ar s 14 -2.020441 1 Ar dxx 21143 17 -2.020441 1 Ar dyy 19 -2.020441 1 Ar dzz 21144 4 0.890001 1 Ar s 2 0.671875 1 Ar s 21145 1 -0.195804 1 Ar s 21146 21147 ----------------------- 21148 Performance information 21149 ----------------------- 21150 21151 Timer overhead = 4.00D-07 seconds/call 21152 21153 Nr. of calls CPU time (s) Wall time (s) GFlops 21154 --------------- ------------------- ------------------------------ ------------------- 21155Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 21156dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.26E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 21157dft: gues 1 1 1 3.20E-2 3.30E-2 3.40E-2 3.38E-2 3.38E-2 3.39E-2 3.39E-2 0.0 0.0 0.0 21158dft: xc 5 5 5 0.17 0.17 0.17 0.17 0.17 0.17 3.48E-2 0.0 0.0 0.0 21159dft:xcrho 35 47 60 3.20E-2 3.50E-2 3.90E-2 3.40E-2 3.49E-2 3.56E-2 5.94E-4 0.0 0.0 0.0 21160dft:tabcd 35 47 60 1.60E-2 2.07E-2 2.60E-2 2.16E-2 2.26E-2 2.40E-2 3.99E-4 0.0 0.0 0.0 21161dft:ebf 35 47 60 1.10E-2 1.75E-2 2.50E-2 1.71E-2 1.90E-2 2.39E-2 3.99E-4 0.0 0.0 0.0 21162dft:excf 35 47 60 1.90E-2 2.15E-2 2.50E-2 1.89E-2 1.95E-2 2.03E-2 3.39E-4 0.0 0.0 0.0 21163dft:diag 6 6 6 0.0 0.0 0.0 3.98E-4 4.00E-4 4.02E-4 6.70E-5 0.0 0.0 0.0 21164dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.80E-5 3.96E-5 7.92E-6 0.0 0.0 0.0 21165dft:bld12 5 5 5 0.0 0.0 0.0 4.97E-4 4.99E-4 4.99E-4 9.98E-5 0.0 0.0 0.0 21166dft:diis 5 5 5 2.00E-3 3.25E-3 4.00E-3 1.79E-3 1.79E-3 1.79E-3 3.58E-4 0.0 0.0 0.0 21167dft:fockb 5 5 5 0.17 0.17 0.17 0.17 0.17 0.17 3.49E-2 0.0 0.0 0.0 21168dft:dgemm 41 41 41 0.0 0.0 0.0 1.10E-3 1.14E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 21169dft:scfen 1 1 1 1.00E-3 4.00E-3 5.00E-3 4.73E-3 4.73E-3 4.73E-3 4.73E-3 0.0 0.0 0.0 21170dft:scf 1 1 1 0.20 0.21 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 21171dft:total 1 1 1 0.22 0.22 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 21172 21173 The average no. of pstat calls per process was 2.69D+02 21174 with a timing overhead of 1.08D-04s 21175 21176 21177 Task times cpu: 0.2s wall: 0.2s 21178 21179 21180 NWChem Input Module 21181 ------------------- 21182 21183 21184 21185 NWChem DFT Module 21186 ----------------- 21187 21188 21189 21190 21191 Summary of "ao basis" -> "ao basis" (cartesian) 21192 ------------------------------------------------------------------------------ 21193 Tag Description Shells Functions and Types 21194 ---------------- ------------------------------ ------ --------------------- 21195 Ar user specified 8 19 4s3p1d 21196 21197 21198 Caching 1-el integrals 21199 21200 General Information 21201 ------------------- 21202 SCF calculation type: DFT 21203 Wavefunction type: closed shell. 21204 No. of atoms : 1 21205 No. of electrons : 18 21206 Alpha electrons : 9 21207 Beta electrons : 9 21208 Charge : 0 21209 Spin multiplicity: 1 21210 Use of symmetry is: off; symmetry adaption is: off 21211 Maximum number of iterations: 30 21212 AO basis - number of functions: 19 21213 number of shells: 8 21214 Convergence on energy requested: 1.00D-06 21215 Convergence on density requested: 1.00D-05 21216 Convergence on gradient requested: 5.00D-04 21217 21218 XC Information 21219 -------------- 21220 Slater Exchange Functional 1.000 local 21221 VWN V Correlation Functional 1.000 local 21222 21223 Grid Information 21224 ---------------- 21225 Grid used for XC integration: medium 21226 Radial quadrature: Mura-Knowles 21227 Angular quadrature: Lebedev. 21228 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 21229 --- ---------- --------- --------- --------- 21230 Ar 1.00 88 4.0 590 21231 Grid pruning is: on 21232 Number of quadrature shells: 88 21233 Spatial weights used: Erf1 21234 21235 Convergence Information 21236 ----------------------- 21237 Convergence aids based upon iterative change in 21238 total energy or number of iterations. 21239 Levelshifting, if invoked, occurs when the 21240 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 21241 DIIS, if invoked, will attempt to extrapolate 21242 using up to (NFOCK): 10 stored Fock matrices. 21243 21244 Damping( 0%) Levelshifting(0.5) DIIS 21245 --------------- ------------------- --------------- 21246 dE on: start ASAP start 21247 dE off: 2 iters 30 iters 30 iters 21248 21249 21250 Screening Tolerance Information 21251 ------------------------------- 21252 Density screening/tol_rho: 1.00D-10 21253 AO Gaussian exp screening on grid/accAOfunc: 14 21254 CD Gaussian exp screening on grid/accCDfunc: 20 21255 XC Gaussian exp screening on grid/accXCfunc: 20 21256 Schwarz screening/accCoul: 1.00D-08 21257 21258 ================================== 21259 === Current Density Functional === 21260 ================================== 21261 21262 1.00000000 Hartree-Fock Exchange 21263 1.00000000 B95 Correlation (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.4708298) 21264 21265 Superposition of Atomic Density Guess 21266 ------------------------------------- 21267 21268 Sum of atomic energies: -526.71772032 21269 21270 Non-variational initial energy 21271 ------------------------------ 21272 21273 Total energy = -526.717720 21274 1-e energy = -727.986939 21275 2-e energy = 201.269218 21276 HOMO = -0.592639 21277 LUMO = 0.610043 21278 21279 Time after variat. SCF: 11.9 21280 Time prior to 1st pass: 11.9 21281 21282 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 21283 Record size in doubles = 12289 No. of grid_pts per rec = 3070 21284 Max. records in memory = 6 Max. recs in file = 253312716 21285 21286 21287 Memory utilization after 1st SCF pass: 21288 Heap Space remaining (MW): 13.03 13031073 21289 Stack Space remaining (MW): 13.11 13107002 21290 21291 convergence iter energy DeltaE RMS-Dens Diis-err time 21292 ---------------- ----- ----------------- --------- --------- --------- ------ 21293 d= 0,ls=0.0,diis 1 -527.5383102932 -5.28D+02 4.48D-03 6.55D-03 12.0 21294 d= 0,ls=0.0,diis 2 -527.5389732253 -6.63D-04 9.59D-04 3.85D-04 12.0 21295 d= 0,ls=0.0,diis 3 -527.5390056921 -3.25D-05 7.59D-05 1.85D-06 12.0 21296 d= 0,ls=0.0,diis 4 -527.5390058821 -1.90D-07 7.43D-06 1.35D-08 12.1 21297 21298 21299 Total DFT energy = -527.539005882135 21300 One electron energy = -728.488654290098 21301 Coulomb energy = 231.912047895701 21302 Exchange-Corr. energy = -30.962399487739 21303 Nuclear repulsion energy = 0.000000000000 21304 21305 Numeric. integr. density = 18.000000110419 21306 21307 Total iterative time = 0.1s 21308 21309 21310 21311 DFT Final Molecular Orbital Analysis 21312 ------------------------------------ 21313 21314 Vector 1 Occ=2.000000D+00 E=-1.186112D+02 21315 MO Center= -3.5D-18, 4.3D-18, -1.5D-18, r^2= 2.8D-03 21316 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21317 ----- ------------ --------------- ----- ------------ --------------- 21318 1 0.996356 1 Ar s 21319 21320 Vector 2 Occ=2.000000D+00 E=-1.234024D+01 21321 MO Center= -3.4D-17, 6.9D-17, 2.0D-17, r^2= 5.6D-02 21322 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21323 ----- ------------ --------------- ----- ------------ --------------- 21324 2 1.053093 1 Ar s 1 -0.313836 1 Ar s 21325 21326 Vector 3 Occ=2.000000D+00 E=-9.599172D+00 21327 MO Center= 1.8D-17, -7.9D-17, -3.4D-17, r^2= 4.9D-02 21328 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21329 ----- ------------ --------------- ----- ------------ --------------- 21330 6 0.936956 1 Ar py 5 -0.343163 1 Ar px 21331 21332 Vector 4 Occ=2.000000D+00 E=-9.599172D+00 21333 MO Center= -2.2D-17, 1.4D-17, -5.0D-18, r^2= 4.9D-02 21334 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21335 ----- ------------ --------------- ----- ------------ --------------- 21336 5 0.695725 1 Ar px 7 0.660275 1 Ar pz 21337 6 0.276812 1 Ar py 21338 21339 Vector 5 Occ=2.000000D+00 E=-9.599172D+00 21340 MO Center= 3.6D-18, 2.0D-17, -3.0D-17, r^2= 4.9D-02 21341 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21342 ----- ------------ --------------- ----- ------------ --------------- 21343 7 0.748120 1 Ar pz 5 -0.628353 1 Ar px 21344 6 -0.205209 1 Ar py 21345 21346 Vector 6 Occ=2.000000D+00 E=-1.307244D+00 21347 MO Center= -1.5D-16, -1.1D-16, 2.0D-16, r^2= 6.6D-01 21348 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21349 ----- ------------ --------------- ----- ------------ --------------- 21350 3 0.627645 1 Ar s 4 0.453790 1 Ar s 21351 2 0.388093 1 Ar s 21352 21353 Vector 7 Occ=2.000000D+00 E=-6.248807D-01 21354 MO Center= 2.3D-17, 1.7D-17, 3.9D-17, r^2= 9.2D-01 21355 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21356 ----- ------------ --------------- ----- ------------ --------------- 21357 8 0.767451 1 Ar px 11 0.306856 1 Ar px 21358 5 -0.295128 1 Ar px 9 -0.289219 1 Ar py 21359 21360 Vector 8 Occ=2.000000D+00 E=-6.248807D-01 21361 MO Center= 1.3D-16, 1.0D-16, -2.5D-18, r^2= 9.2D-01 21362 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21363 ----- ------------ --------------- ----- ------------ --------------- 21364 9 0.757733 1 Ar py 12 0.302971 1 Ar py 21365 6 -0.291391 1 Ar py 8 0.282871 1 Ar px 21366 21367 Vector 9 Occ=2.000000D+00 E=-6.248807D-01 21368 MO Center= -4.8D-17, 3.2D-17, -2.5D-16, r^2= 9.2D-01 21369 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21370 ----- ------------ --------------- ----- ------------ --------------- 21371 10 0.808671 1 Ar pz 13 0.323337 1 Ar pz 21372 7 -0.310979 1 Ar pz 21373 21374 Vector 10 Occ=0.000000D+00 E= 5.860311D-01 21375 MO Center= 2.1D-17, -1.7D-16, 9.1D-17, r^2= 2.5D+00 21376 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21377 ----- ------------ --------------- ----- ------------ --------------- 21378 12 1.103459 1 Ar py 9 -0.963287 1 Ar py 21379 11 0.370006 1 Ar px 13 -0.342150 1 Ar pz 21380 8 -0.323004 1 Ar px 10 0.298686 1 Ar pz 21381 6 0.266420 1 Ar py 21382 21383 Vector 11 Occ=0.000000D+00 E= 5.860311D-01 21384 MO Center= -7.8D-17, -9.4D-17, -1.4D-16, r^2= 2.5D+00 21385 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21386 ----- ------------ --------------- ----- ------------ --------------- 21387 11 1.029232 1 Ar px 8 -0.898489 1 Ar px 21388 13 0.623918 1 Ar pz 10 -0.544662 1 Ar pz 21389 5 0.248499 1 Ar px 12 -0.151658 1 Ar py 21390 7 0.150640 1 Ar pz 21391 21392 Vector 12 Occ=0.000000D+00 E= 5.860311D-01 21393 MO Center= -2.4D-16, 2.3D-16, 8.1D-16, r^2= 2.5D+00 21394 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21395 ----- ------------ --------------- ----- ------------ --------------- 21396 13 0.982472 1 Ar pz 10 -0.857669 1 Ar pz 21397 11 -0.524757 1 Ar px 12 0.480594 1 Ar py 21398 8 0.458097 1 Ar px 9 -0.419544 1 Ar py 21399 7 0.237209 1 Ar pz 21400 21401 Vector 13 Occ=0.000000D+00 E= 7.016197D-01 21402 MO Center= 5.1D-16, -4.3D-17, -6.5D-16, r^2= 1.7D+00 21403 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21404 ----- ------------ --------------- ----- ------------ --------------- 21405 4 1.969016 1 Ar s 3 -1.278082 1 Ar s 21406 14 -0.285525 1 Ar dxx 17 -0.285525 1 Ar dyy 21407 19 -0.285525 1 Ar dzz 21408 21409 Vector 14 Occ=0.000000D+00 E= 1.163598D+00 21410 MO Center= -1.9D-16, -5.7D-18, -1.3D-16, r^2= 5.8D-01 21411 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21412 ----- ------------ --------------- ----- ------------ --------------- 21413 14 0.913194 1 Ar dxx 19 -0.808131 1 Ar dzz 21414 21415 Vector 15 Occ=0.000000D+00 E= 1.163598D+00 21416 MO Center= 4.9D-17, -9.1D-17, -1.3D-16, r^2= 5.8D-01 21417 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21418 ----- ------------ --------------- ----- ------------ --------------- 21419 17 0.993797 1 Ar dyy 19 -0.587331 1 Ar dzz 21420 14 -0.406466 1 Ar dxx 21421 21422 Vector 16 Occ=0.000000D+00 E= 1.163598D+00 21423 MO Center= -9.3D-17, 7.6D-17, 1.7D-16, r^2= 5.8D-01 21424 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21425 ----- ------------ --------------- ----- ------------ --------------- 21426 18 1.536143 1 Ar dyz 15 -0.798271 1 Ar dxy 21427 21428 Vector 17 Occ=0.000000D+00 E= 1.163598D+00 21429 MO Center= 3.3D-17, 5.7D-17, -6.2D-17, r^2= 5.8D-01 21430 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21431 ----- ------------ --------------- ----- ------------ --------------- 21432 16 1.324952 1 Ar dxz 15 0.976072 1 Ar dxy 21433 18 0.535209 1 Ar dyz 21434 21435 Vector 18 Occ=0.000000D+00 E= 1.163598D+00 21436 MO Center= 8.6D-17, 1.2D-16, -6.8D-17, r^2= 5.8D-01 21437 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21438 ----- ------------ --------------- ----- ------------ --------------- 21439 15 1.185594 1 Ar dxy 16 -1.114371 1 Ar dxz 21440 18 0.592898 1 Ar dyz 21441 21442 Vector 19 Occ=0.000000D+00 E= 4.624589D+00 21443 MO Center= -1.6D-17, -1.6D-17, 2.8D-18, r^2= 6.3D-01 21444 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21445 ----- ------------ --------------- ----- ------------ --------------- 21446 3 3.848719 1 Ar s 14 -2.020897 1 Ar dxx 21447 17 -2.020897 1 Ar dyy 19 -2.020897 1 Ar dzz 21448 4 0.888992 1 Ar s 2 0.674078 1 Ar s 21449 1 -0.196419 1 Ar s 21450 21451 ----------------------- 21452 Performance information 21453 ----------------------- 21454 21455 Timer overhead = 3.00D-07 seconds/call 21456 21457 Nr. of calls CPU time (s) Wall time (s) GFlops 21458 --------------- ------------------- ------------------------------ ------------------- 21459Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 21460dft: 1-e 4 4 4 0.0 0.0 0.0 1.79E-4 1.80E-4 1.81E-4 4.52E-5 0.0 0.0 0.0 21461dft: gues 1 1 1 3.30E-2 3.30E-2 3.30E-2 3.37E-2 3.37E-2 3.37E-2 3.37E-2 0.0 0.0 0.0 21462dft: xc 4 4 4 0.13 0.13 0.14 0.14 0.14 0.14 3.42E-2 0.0 0.0 0.0 21463dft:xcrho 28 38 48 2.70E-2 2.90E-2 3.20E-2 2.74E-2 2.80E-2 2.84E-2 5.91E-4 0.0 0.0 0.0 21464dft:tabcd 28 38 48 1.70E-2 1.85E-2 2.00E-2 1.76E-2 1.82E-2 1.90E-2 3.96E-4 0.0 0.0 0.0 21465dft:ebf 28 38 48 1.20E-2 1.60E-2 2.00E-2 1.35E-2 1.51E-2 1.87E-2 3.89E-4 0.0 0.0 0.0 21466dft:excf 28 38 48 1.10E-2 1.12E-2 1.20E-2 1.19E-2 1.23E-2 1.28E-2 2.67E-4 0.0 0.0 0.0 21467dft:diag 5 5 5 0.0 0.0 0.0 3.31E-4 3.31E-4 3.31E-4 6.62E-5 0.0 0.0 0.0 21468dft:vcoul 4 4 4 0.0 0.0 0.0 2.77E-5 2.91E-5 3.17E-5 7.93E-6 0.0 0.0 0.0 21469dft:bld12 4 4 4 0.0 7.50E-4 1.00E-3 4.07E-4 4.07E-4 4.08E-4 1.02E-4 0.0 0.0 0.0 21470dft:diis 4 4 4 1.00E-3 1.75E-3 2.00E-3 1.44E-3 1.44E-3 1.44E-3 3.60E-4 0.0 0.0 0.0 21471dft:fockb 4 4 4 0.13 0.14 0.14 0.14 0.14 0.14 3.43E-2 0.0 0.0 0.0 21472dft:dgemm 33 33 33 1.00E-3 1.75E-3 2.00E-3 8.90E-4 9.26E-4 9.39E-4 2.85E-5 0.0 0.0 0.0 21473dft:scfen 1 1 1 1.00E-3 4.00E-3 5.00E-3 4.64E-3 4.64E-3 4.64E-3 4.64E-3 0.0 0.0 0.0 21474dft:scf 1 1 1 0.17 0.18 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 21475dft:total 1 1 1 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 21476 21477 The average no. of pstat calls per process was 2.18D+02 21478 with a timing overhead of 6.54D-05s 21479 21480 21481 Task times cpu: 0.2s wall: 0.2s 21482 21483 21484 NWChem Input Module 21485 ------------------- 21486 21487 21488 21489 NWChem DFT Module 21490 ----------------- 21491 21492 21493 21494 21495 Summary of "ao basis" -> "ao basis" (cartesian) 21496 ------------------------------------------------------------------------------ 21497 Tag Description Shells Functions and Types 21498 ---------------- ------------------------------ ------ --------------------- 21499 Ar user specified 8 19 4s3p1d 21500 21501 21502 Caching 1-el integrals 21503 21504 General Information 21505 ------------------- 21506 SCF calculation type: DFT 21507 Wavefunction type: closed shell. 21508 No. of atoms : 1 21509 No. of electrons : 18 21510 Alpha electrons : 9 21511 Beta electrons : 9 21512 Charge : 0 21513 Spin multiplicity: 1 21514 Use of symmetry is: off; symmetry adaption is: off 21515 Maximum number of iterations: 30 21516 AO basis - number of functions: 19 21517 number of shells: 8 21518 Convergence on energy requested: 1.00D-06 21519 Convergence on density requested: 1.00D-05 21520 Convergence on gradient requested: 5.00D-04 21521 21522 XC Information 21523 -------------- 21524 Slater Exchange Functional 1.000 local 21525 VWN V Correlation Functional 1.000 local 21526 21527 Grid Information 21528 ---------------- 21529 Grid used for XC integration: medium 21530 Radial quadrature: Mura-Knowles 21531 Angular quadrature: Lebedev. 21532 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 21533 --- ---------- --------- --------- --------- 21534 Ar 1.00 88 4.0 590 21535 Grid pruning is: on 21536 Number of quadrature shells: 88 21537 Spatial weights used: Erf1 21538 21539 Convergence Information 21540 ----------------------- 21541 Convergence aids based upon iterative change in 21542 total energy or number of iterations. 21543 Levelshifting, if invoked, occurs when the 21544 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 21545 DIIS, if invoked, will attempt to extrapolate 21546 using up to (NFOCK): 10 stored Fock matrices. 21547 21548 Damping( 0%) Levelshifting(0.5) DIIS 21549 --------------- ------------------- --------------- 21550 dE on: start ASAP start 21551 dE off: 2 iters 30 iters 30 iters 21552 21553 21554 Screening Tolerance Information 21555 ------------------------------- 21556 Density screening/tol_rho: 1.00D-10 21557 AO Gaussian exp screening on grid/accAOfunc: 14 21558 CD Gaussian exp screening on grid/accCDfunc: 20 21559 XC Gaussian exp screening on grid/accXCfunc: 20 21560 Schwarz screening/accCoul: 1.00D-08 21561 21562 ================================== 21563 === Current Density Functional === 21564 ================================== 21565 21566 1.00000000 Hartree-Fock Exchange 21567 1.00000000 PW6B95 Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 21568 21569 Superposition of Atomic Density Guess 21570 ------------------------------------- 21571 21572 Sum of atomic energies: -526.71772032 21573 21574 Non-variational initial energy 21575 ------------------------------ 21576 21577 Total energy = -526.717720 21578 1-e energy = -727.986939 21579 2-e energy = 201.269218 21580 HOMO = -0.592639 21581 LUMO = 0.610043 21582 21583 Time after variat. SCF: 12.1 21584 Time prior to 1st pass: 12.1 21585 21586 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 21587 Record size in doubles = 12289 No. of grid_pts per rec = 3070 21588 Max. records in memory = 6 Max. recs in file = 253312716 21589 21590 21591 Memory utilization after 1st SCF pass: 21592 Heap Space remaining (MW): 13.03 13031073 21593 Stack Space remaining (MW): 13.11 13107002 21594 21595 convergence iter energy DeltaE RMS-Dens Diis-err time 21596 ---------------- ----- ----------------- --------- --------- --------- ------ 21597 d= 0,ls=0.0,diis 1 -527.5550400594 -5.28D+02 4.47D-03 6.45D-03 12.2 21598 d= 0,ls=0.0,diis 2 -527.5556982679 -6.58D-04 9.57D-04 3.85D-04 12.2 21599 d= 0,ls=0.0,diis 3 -527.5557309749 -3.27D-05 7.35D-05 1.74D-06 12.2 21600 d= 0,ls=0.0,diis 4 -527.5557311490 -1.74D-07 7.14D-06 1.24D-08 12.3 21601 21602 21603 Total DFT energy = -527.555731149012 21604 One electron energy = -728.488903770938 21605 Coulomb energy = 231.912272231484 21606 Exchange-Corr. energy = -30.979099609558 21607 Nuclear repulsion energy = 0.000000000000 21608 21609 Numeric. integr. density = 18.000000110441 21610 21611 Total iterative time = 0.1s 21612 21613 21614 21615 DFT Final Molecular Orbital Analysis 21616 ------------------------------------ 21617 21618 Vector 1 Occ=2.000000D+00 E=-1.186127D+02 21619 MO Center= -1.2D-18, 6.5D-20, -4.8D-18, r^2= 2.8D-03 21620 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21621 ----- ------------ --------------- ----- ------------ --------------- 21622 1 0.996357 1 Ar s 21623 21624 Vector 2 Occ=2.000000D+00 E=-1.234069D+01 21625 MO Center= -9.8D-19, 7.0D-18, 3.8D-16, r^2= 5.6D-02 21626 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21627 ----- ------------ --------------- ----- ------------ --------------- 21628 2 1.053081 1 Ar s 1 -0.313830 1 Ar s 21629 21630 Vector 3 Occ=2.000000D+00 E=-9.599848D+00 21631 MO Center= -1.7D-17, 4.8D-18, -2.3D-17, r^2= 4.9D-02 21632 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21633 ----- ------------ --------------- ----- ------------ --------------- 21634 5 0.994543 1 Ar px 21635 21636 Vector 4 Occ=2.000000D+00 E=-9.599848D+00 21637 MO Center= 1.2D-17, 8.2D-17, -1.9D-17, r^2= 4.9D-02 21638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21639 ----- ------------ --------------- ----- ------------ --------------- 21640 6 0.955178 1 Ar py 7 -0.287289 1 Ar pz 21641 21642 Vector 5 Occ=2.000000D+00 E=-9.599848D+00 21643 MO Center= 3.2D-17, -7.4D-17, -2.7D-16, r^2= 4.9D-02 21644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21645 ----- ------------ --------------- ----- ------------ --------------- 21646 7 0.952310 1 Ar pz 6 0.289730 1 Ar py 21647 21648 Vector 6 Occ=2.000000D+00 E=-1.307546D+00 21649 MO Center= 2.7D-17, -5.8D-17, -3.4D-16, r^2= 6.6D-01 21650 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21651 ----- ------------ --------------- ----- ------------ --------------- 21652 3 0.628031 1 Ar s 4 0.453754 1 Ar s 21653 2 0.388150 1 Ar s 21654 21655 Vector 7 Occ=2.000000D+00 E=-6.252713D-01 21656 MO Center= -1.1D-16, -1.1D-17, -4.7D-19, r^2= 9.2D-01 21657 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21658 ----- ------------ --------------- ----- ------------ --------------- 21659 8 0.603295 1 Ar px 9 0.504160 1 Ar py 21660 11 0.241253 1 Ar px 10 -0.233809 1 Ar pz 21661 5 -0.232002 1 Ar px 12 0.201610 1 Ar py 21662 6 -0.193879 1 Ar py 21663 21664 Vector 8 Occ=2.000000D+00 E=-6.252713D-01 21665 MO Center= 1.4D-16, -1.8D-17, 8.6D-17, r^2= 9.2D-01 21666 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21667 ----- ------------ --------------- ----- ------------ --------------- 21668 10 0.671552 1 Ar pz 8 0.426766 1 Ar px 21669 13 0.268548 1 Ar pz 7 -0.258251 1 Ar pz 21670 9 -0.199244 1 Ar py 11 0.170661 1 Ar px 21671 5 -0.164117 1 Ar px 21672 21673 Vector 9 Occ=2.000000D+00 E=-6.252713D-01 21674 MO Center= -8.1D-17, 2.2D-16, 6.6D-17, r^2= 9.2D-01 21675 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21676 ----- ------------ --------------- ----- ------------ --------------- 21677 9 0.615576 1 Ar py 10 0.408853 1 Ar pz 21678 8 -0.355970 1 Ar px 12 0.246164 1 Ar py 21679 6 -0.236725 1 Ar py 13 0.163497 1 Ar pz 21680 7 -0.157228 1 Ar pz 21681 21682 Vector 10 Occ=0.000000D+00 E= 5.851153D-01 21683 MO Center= -4.7D-17, -4.1D-17, 2.1D-17, r^2= 2.5D+00 21684 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21685 ----- ------------ --------------- ----- ------------ --------------- 21686 13 1.145679 1 Ar pz 10 -1.000172 1 Ar pz 21687 11 0.394877 1 Ar px 8 -0.344726 1 Ar px 21688 7 0.276626 1 Ar pz 21689 21690 Vector 11 Occ=0.000000D+00 E= 5.851153D-01 21691 MO Center= 2.3D-16, 3.7D-17, -4.0D-17, r^2= 2.5D+00 21692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21693 ----- ------------ --------------- ----- ------------ --------------- 21694 11 1.133918 1 Ar px 8 -0.989905 1 Ar px 21695 13 -0.398733 1 Ar pz 10 0.348092 1 Ar pz 21696 5 0.273787 1 Ar px 12 0.163741 1 Ar py 21697 21698 Vector 12 Occ=0.000000D+00 E= 5.851153D-01 21699 MO Center= -3.1D-19, -1.4D-17, -5.9D-17, r^2= 2.5D+00 21700 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21701 ----- ------------ --------------- ----- ------------ --------------- 21702 12 1.200707 1 Ar py 9 -1.048211 1 Ar py 21703 6 0.289913 1 Ar py 11 -0.172833 1 Ar px 21704 8 0.150883 1 Ar px 21705 21706 Vector 13 Occ=0.000000D+00 E= 7.007682D-01 21707 MO Center= -3.4D-16, 1.0D-16, 1.2D-16, r^2= 1.7D+00 21708 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21709 ----- ------------ --------------- ----- ------------ --------------- 21710 4 1.969014 1 Ar s 3 -1.278163 1 Ar s 21711 14 -0.285464 1 Ar dxx 17 -0.285464 1 Ar dyy 21712 19 -0.285464 1 Ar dzz 21713 21714 Vector 14 Occ=0.000000D+00 E= 1.163001D+00 21715 MO Center= -6.4D-17, -1.3D-16, -7.3D-18, r^2= 5.8D-01 21716 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21717 ----- ------------ --------------- ----- ------------ --------------- 21718 14 0.875590 1 Ar dxx 17 -0.854159 1 Ar dyy 21719 21720 Vector 15 Occ=0.000000D+00 E= 1.163001D+00 21721 MO Center= 2.0D-17, -6.3D-18, 1.4D-17, r^2= 5.8D-01 21722 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21723 ----- ------------ --------------- ----- ------------ --------------- 21724 19 0.995243 1 Ar dzz 17 -0.519617 1 Ar dyy 21725 14 -0.475627 1 Ar dxx 21726 21727 Vector 16 Occ=0.000000D+00 E= 1.163001D+00 21728 MO Center= 2.8D-16, 1.9D-17, -6.4D-17, r^2= 5.8D-01 21729 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21730 ----- ------------ --------------- ----- ------------ --------------- 21731 16 1.656020 1 Ar dxz 15 -0.502586 1 Ar dxy 21732 21733 Vector 17 Occ=0.000000D+00 E= 1.163001D+00 21734 MO Center= 3.0D-17, 2.1D-17, 1.1D-16, r^2= 5.8D-01 21735 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21736 ----- ------------ --------------- ----- ------------ --------------- 21737 18 1.666776 1 Ar dyz 15 0.426813 1 Ar dxy 21738 16 0.158219 1 Ar dxz 21739 21740 Vector 18 Occ=0.000000D+00 E= 1.163001D+00 21741 MO Center= -1.5D-16, 1.2D-16, 8.6D-17, r^2= 5.8D-01 21742 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21743 ----- ------------ --------------- ----- ------------ --------------- 21744 15 1.600429 1 Ar dxy 16 0.474546 1 Ar dxz 21745 18 -0.446525 1 Ar dyz 21746 21747 Vector 19 Occ=0.000000D+00 E= 4.622888D+00 21748 MO Center= -3.9D-18, -6.6D-18, -5.4D-18, r^2= 6.3D-01 21749 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21750 ----- ------------ --------------- ----- ------------ --------------- 21751 3 3.848630 1 Ar s 14 -2.020907 1 Ar dxx 21752 17 -2.020907 1 Ar dyy 19 -2.020907 1 Ar dzz 21753 4 0.889013 1 Ar s 2 0.674063 1 Ar s 21754 1 -0.196412 1 Ar s 21755 21756 ----------------------- 21757 Performance information 21758 ----------------------- 21759 21760 Timer overhead = 5.00D-07 seconds/call 21761 21762 Nr. of calls CPU time (s) Wall time (s) GFlops 21763 --------------- ------------------- ------------------------------ ------------------- 21764Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 21765dft: 1-e 4 4 4 0.0 0.0 0.0 1.82E-4 1.85E-4 1.88E-4 4.70E-5 0.0 0.0 0.0 21766dft: gues 1 1 1 3.10E-2 3.27E-2 3.40E-2 3.38E-2 3.38E-2 3.38E-2 3.38E-2 0.0 0.0 0.0 21767dft: xc 4 4 4 0.13 0.13 0.13 0.14 0.14 0.14 3.39E-2 0.0 0.0 0.0 21768dft:xcrho 28 38 48 2.50E-2 2.82E-2 3.20E-2 2.74E-2 2.80E-2 2.84E-2 5.91E-4 0.0 0.0 0.0 21769dft:tabcd 28 38 48 1.40E-2 1.62E-2 1.90E-2 1.73E-2 1.80E-2 1.90E-2 3.96E-4 0.0 0.0 0.0 21770dft:ebf 28 38 48 1.10E-2 1.50E-2 2.00E-2 1.35E-2 1.51E-2 1.87E-2 3.90E-4 0.0 0.0 0.0 21771dft:excf 28 38 48 1.00E-2 1.27E-2 1.50E-2 1.19E-2 1.22E-2 1.28E-2 2.67E-4 0.0 0.0 0.0 21772dft:diag 5 5 5 1.00E-3 1.00E-3 1.00E-3 3.37E-4 3.38E-4 3.40E-4 6.79E-5 0.0 0.0 0.0 21773dft:vcoul 4 4 4 0.0 0.0 0.0 2.81E-5 3.03E-5 3.19E-5 7.99E-6 0.0 0.0 0.0 21774dft:bld12 4 4 4 0.0 0.0 0.0 4.00E-4 4.00E-4 4.01E-4 1.00E-4 0.0 0.0 0.0 21775dft:diis 4 4 4 3.00E-3 3.00E-3 3.00E-3 1.44E-3 1.44E-3 1.45E-3 3.61E-4 0.0 0.0 0.0 21776dft:fockb 4 4 4 0.13 0.13 0.13 0.14 0.14 0.14 3.40E-2 0.0 0.0 0.0 21777dft:dgemm 33 33 33 0.0 0.0 0.0 8.82E-4 9.14E-4 9.27E-4 2.81E-5 0.0 0.0 0.0 21778dft:scfen 1 1 1 4.00E-3 4.50E-3 5.00E-3 4.66E-3 4.66E-3 4.66E-3 4.66E-3 0.0 0.0 0.0 21779dft:scf 1 1 1 0.17 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 21780dft:total 1 1 1 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 21781 21782 The average no. of pstat calls per process was 2.18D+02 21783 with a timing overhead of 1.09D-04s 21784 21785 21786 Task times cpu: 0.2s wall: 0.2s 21787 21788 21789 NWChem Input Module 21790 ------------------- 21791 21792 21793 21794 NWChem DFT Module 21795 ----------------- 21796 21797 21798 21799 21800 Summary of "ao basis" -> "ao basis" (cartesian) 21801 ------------------------------------------------------------------------------ 21802 Tag Description Shells Functions and Types 21803 ---------------- ------------------------------ ------ --------------------- 21804 Ar user specified 8 19 4s3p1d 21805 21806 21807 Caching 1-el integrals 21808 21809 General Information 21810 ------------------- 21811 SCF calculation type: DFT 21812 Wavefunction type: closed shell. 21813 No. of atoms : 1 21814 No. of electrons : 18 21815 Alpha electrons : 9 21816 Beta electrons : 9 21817 Charge : 0 21818 Spin multiplicity: 1 21819 Use of symmetry is: off; symmetry adaption is: off 21820 Maximum number of iterations: 30 21821 AO basis - number of functions: 19 21822 number of shells: 8 21823 Convergence on energy requested: 1.00D-06 21824 Convergence on density requested: 1.00D-05 21825 Convergence on gradient requested: 5.00D-04 21826 21827 XC Information 21828 -------------- 21829 Slater Exchange Functional 1.000 local 21830 VWN V Correlation Functional 1.000 local 21831 21832 Grid Information 21833 ---------------- 21834 Grid used for XC integration: medium 21835 Radial quadrature: Mura-Knowles 21836 Angular quadrature: Lebedev. 21837 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 21838 --- ---------- --------- --------- --------- 21839 Ar 1.00 88 4.0 590 21840 Grid pruning is: on 21841 Number of quadrature shells: 88 21842 Spatial weights used: Erf1 21843 21844 Convergence Information 21845 ----------------------- 21846 Convergence aids based upon iterative change in 21847 total energy or number of iterations. 21848 Levelshifting, if invoked, occurs when the 21849 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 21850 DIIS, if invoked, will attempt to extrapolate 21851 using up to (NFOCK): 10 stored Fock matrices. 21852 21853 Damping( 0%) Levelshifting(0.5) DIIS 21854 --------------- ------------------- --------------- 21855 dE on: start ASAP start 21856 dE off: 2 iters 30 iters 30 iters 21857 21858 21859 Screening Tolerance Information 21860 ------------------------------- 21861 Density screening/tol_rho: 1.00D-10 21862 AO Gaussian exp screening on grid/accAOfunc: 14 21863 CD Gaussian exp screening on grid/accCDfunc: 20 21864 XC Gaussian exp screening on grid/accXCfunc: 20 21865 Schwarz screening/accCoul: 1.00D-08 21866 21867 ================================== 21868 === Current Density Functional === 21869 ================================== 21870 21871 1.00000000 Hartree-Fock Exchange 21872 1.00000000 PWB6K Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 21873 21874 Superposition of Atomic Density Guess 21875 ------------------------------------- 21876 21877 Sum of atomic energies: -526.71772032 21878 21879 Non-variational initial energy 21880 ------------------------------ 21881 21882 Total energy = -526.717720 21883 1-e energy = -727.986939 21884 2-e energy = 201.269218 21885 HOMO = -0.592639 21886 LUMO = 0.610043 21887 21888 Time after variat. SCF: 12.3 21889 Time prior to 1st pass: 12.3 21890 21891 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 21892 Record size in doubles = 12289 No. of grid_pts per rec = 3070 21893 Max. records in memory = 6 Max. recs in file = 253312716 21894 21895 21896 Memory utilization after 1st SCF pass: 21897 Heap Space remaining (MW): 13.03 13031073 21898 Stack Space remaining (MW): 13.11 13107002 21899 21900 convergence iter energy DeltaE RMS-Dens Diis-err time 21901 ---------------- ----- ----------------- --------- --------- --------- ------ 21902 d= 0,ls=0.0,diis 1 -527.5183482578 -5.28D+02 4.47D-03 6.76D-03 12.4 21903 d= 0,ls=0.0,diis 2 -527.5190138860 -6.66D-04 9.61D-04 3.82D-04 12.4 21904 d= 0,ls=0.0,diis 3 -527.5190456897 -3.18D-05 7.95D-05 2.07D-06 12.4 21905 d= 0,ls=0.0,diis 4 -527.5190459109 -2.21D-07 7.81D-06 1.50D-08 12.5 21906 21907 21908 Total DFT energy = -527.519045910887 21909 One electron energy = -728.486068559074 21910 Coulomb energy = 231.909373107737 21911 Exchange-Corr. energy = -30.942350459550 21912 Nuclear repulsion energy = 0.000000000000 21913 21914 Numeric. integr. density = 18.000000110432 21915 21916 Total iterative time = 0.1s 21917 21918 21919 21920 DFT Final Molecular Orbital Analysis 21921 ------------------------------------ 21922 21923 Vector 1 Occ=2.000000D+00 E=-1.186101D+02 21924 MO Center= -3.1D-18, 2.4D-18, -6.0D-18, r^2= 2.8D-03 21925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21926 ----- ------------ --------------- ----- ------------ --------------- 21927 1 0.996355 1 Ar s 21928 21929 Vector 2 Occ=2.000000D+00 E=-1.234003D+01 21930 MO Center= 1.1D-17, 9.1D-17, 2.5D-16, r^2= 5.6D-02 21931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21932 ----- ------------ --------------- ----- ------------ --------------- 21933 2 1.053124 1 Ar s 1 -0.313850 1 Ar s 21934 21935 Vector 3 Occ=2.000000D+00 E=-9.598428D+00 21936 MO Center= -3.5D-17, 2.9D-17, 8.2D-18, r^2= 4.9D-02 21937 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21938 ----- ------------ --------------- ----- ------------ --------------- 21939 5 0.784049 1 Ar px 6 -0.513038 1 Ar py 21940 7 0.344511 1 Ar pz 21941 21942 Vector 4 Occ=2.000000D+00 E=-9.598428D+00 21943 MO Center= 1.1D-17, -1.5D-17, -6.7D-19, r^2= 4.9D-02 21944 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21945 ----- ------------ --------------- ----- ------------ --------------- 21946 6 0.720693 1 Ar py 5 0.612210 1 Ar px 21947 7 -0.320045 1 Ar pz 21948 21949 Vector 5 Occ=2.000000D+00 E=-9.598428D+00 21950 MO Center= 2.6D-17, -7.4D-17, -1.6D-16, r^2= 4.9D-02 21951 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21952 ----- ------------ --------------- ----- ------------ --------------- 21953 7 0.880632 1 Ar pz 6 0.462624 1 Ar py 21954 21955 Vector 6 Occ=2.000000D+00 E=-1.307024D+00 21956 MO Center= -2.7D-17, -9.8D-18, -2.5D-16, r^2= 6.6D-01 21957 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21958 ----- ------------ --------------- ----- ------------ --------------- 21959 3 0.626956 1 Ar s 4 0.453776 1 Ar s 21960 2 0.387976 1 Ar s 21961 21962 Vector 7 Occ=2.000000D+00 E=-6.244291D-01 21963 MO Center= 6.9D-17, -2.3D-16, -5.2D-18, r^2= 9.2D-01 21964 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21965 ----- ------------ --------------- ----- ------------ --------------- 21966 9 0.617962 1 Ar py 8 0.515034 1 Ar px 21967 12 0.247105 1 Ar py 6 -0.237641 1 Ar py 21968 11 0.205947 1 Ar px 5 -0.198059 1 Ar px 21969 10 -0.160281 1 Ar pz 21970 21971 Vector 8 Occ=2.000000D+00 E=-6.244291D-01 21972 MO Center= -2.0D-17, 9.5D-17, -4.2D-17, r^2= 9.2D-01 21973 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21974 ----- ------------ --------------- ----- ------------ --------------- 21975 10 0.537354 1 Ar pz 9 0.473057 1 Ar py 21976 8 -0.400369 1 Ar px 13 0.214872 1 Ar pz 21977 7 -0.206643 1 Ar pz 12 0.189162 1 Ar py 21978 6 -0.181917 1 Ar py 11 -0.160096 1 Ar px 21979 5 0.153964 1 Ar px 21980 21981 Vector 9 Occ=2.000000D+00 E=-6.244291D-01 21982 MO Center= 1.2D-16, 4.0D-17, 5.9D-17, r^2= 9.2D-01 21983 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21984 ----- ------------ --------------- ----- ------------ --------------- 21985 10 0.598655 1 Ar pz 8 0.497265 1 Ar px 21986 9 -0.259167 1 Ar py 13 0.239385 1 Ar pz 21987 7 -0.230216 1 Ar pz 11 0.198842 1 Ar px 21988 5 -0.191226 1 Ar px 21989 21990 Vector 10 Occ=0.000000D+00 E= 5.871669D-01 21991 MO Center= -1.3D-16, 9.1D-16, -3.8D-17, r^2= 2.5D+00 21992 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21993 ----- ------------ --------------- ----- ------------ --------------- 21994 12 1.204156 1 Ar py 9 -1.051210 1 Ar py 21995 6 0.290731 1 Ar py 21996 21997 Vector 11 Occ=0.000000D+00 E= 5.871669D-01 21998 MO Center= -2.9D-17, -3.4D-17, 2.3D-16, r^2= 2.5D+00 21999 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22000 ----- ------------ --------------- ----- ------------ --------------- 22001 13 1.211662 1 Ar pz 10 -1.057763 1 Ar pz 22002 7 0.292543 1 Ar pz 22003 22004 Vector 12 Occ=0.000000D+00 E= 5.871669D-01 22005 MO Center= -3.6D-16, -8.8D-17, 3.0D-17, r^2= 2.5D+00 22006 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22007 ----- ------------ --------------- ----- ------------ --------------- 22008 11 1.203167 1 Ar px 8 -1.050347 1 Ar px 22009 5 0.290492 1 Ar px 22010 22011 Vector 13 Occ=0.000000D+00 E= 7.028823D-01 22012 MO Center= 3.5D-16, -7.6D-16, -3.5D-16, r^2= 1.7D+00 22013 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22014 ----- ------------ --------------- ----- ------------ --------------- 22015 4 1.969085 1 Ar s 3 -1.277696 1 Ar s 22016 14 -0.285750 1 Ar dxx 17 -0.285750 1 Ar dyy 22017 19 -0.285750 1 Ar dzz 22018 22019 Vector 14 Occ=0.000000D+00 E= 1.164505D+00 22020 MO Center= 8.5D-17, 1.4D-17, -3.3D-17, r^2= 5.8D-01 22021 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22022 ----- ------------ --------------- ----- ------------ --------------- 22023 19 0.966615 1 Ar dzz 14 -0.704412 1 Ar dxx 22024 17 -0.262203 1 Ar dyy 22025 22026 Vector 15 Occ=0.000000D+00 E= 1.164505D+00 22027 MO Center= 3.2D-16, -2.8D-16, -3.4D-17, r^2= 5.8D-01 22028 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22029 ----- ------------ --------------- ----- ------------ --------------- 22030 17 0.964510 1 Ar dyy 14 -0.708994 1 Ar dxx 22031 19 -0.255516 1 Ar dzz 22032 22033 Vector 16 Occ=0.000000D+00 E= 1.164505D+00 22034 MO Center= 3.8D-17, -1.5D-16, -4.6D-17, r^2= 5.8D-01 22035 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22036 ----- ------------ --------------- ----- ------------ --------------- 22037 18 1.628768 1 Ar dyz 15 -0.461867 1 Ar dxy 22038 16 -0.364085 1 Ar dxz 22039 22040 Vector 17 Occ=0.000000D+00 E= 1.164505D+00 22041 MO Center= 6.2D-17, 4.3D-17, 1.9D-17, r^2= 5.8D-01 22042 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22043 ----- ------------ --------------- ----- ------------ --------------- 22044 15 1.668539 1 Ar dxy 18 0.461290 1 Ar dyz 22045 22046 Vector 18 Occ=0.000000D+00 E= 1.164505D+00 22047 MO Center= 1.2D-16, 2.6D-17, -2.6D-17, r^2= 5.8D-01 22048 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22049 ----- ------------ --------------- ----- ------------ --------------- 22050 16 1.691566 1 Ar dxz 18 0.364819 1 Ar dyz 22051 22052 Vector 19 Occ=0.000000D+00 E= 4.627856D+00 22053 MO Center= -7.0D-18, -8.1D-18, -4.0D-20, r^2= 6.3D-01 22054 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22055 ----- ------------ --------------- ----- ------------ --------------- 22056 3 3.848957 1 Ar s 14 -2.020862 1 Ar dxx 22057 17 -2.020862 1 Ar dyy 19 -2.020862 1 Ar dzz 22058 4 0.888845 1 Ar s 2 0.674094 1 Ar s 22059 1 -0.196432 1 Ar s 22060 22061 ----------------------- 22062 Performance information 22063 ----------------------- 22064 22065 Timer overhead = 3.00D-07 seconds/call 22066 22067 Nr. of calls CPU time (s) Wall time (s) GFlops 22068 --------------- ------------------- ------------------------------ ------------------- 22069Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 22070dft: 1-e 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.90E-4 1.91E-4 1.92E-4 4.80E-5 0.0 0.0 0.0 22071dft: gues 1 1 1 2.90E-2 3.15E-2 3.30E-2 3.42E-2 3.42E-2 3.42E-2 3.42E-2 0.0 0.0 0.0 22072dft: xc 4 4 4 0.13 0.13 0.13 0.13 0.13 0.13 3.31E-2 0.0 0.0 0.0 22073dft:xcrho 28 38 52 2.40E-2 2.60E-2 2.80E-2 2.67E-2 2.79E-2 2.89E-2 5.56E-4 0.0 0.0 0.0 22074dft:tabcd 28 38 52 1.40E-2 1.70E-2 2.00E-2 1.78E-2 1.81E-2 1.87E-2 3.60E-4 0.0 0.0 0.0 22075dft:ebf 28 38 52 1.40E-2 1.57E-2 1.70E-2 1.40E-2 1.53E-2 1.75E-2 3.36E-4 0.0 0.0 0.0 22076dft:excf 28 38 52 1.10E-2 1.35E-2 1.60E-2 1.20E-2 1.23E-2 1.26E-2 2.42E-4 0.0 0.0 0.0 22077dft:diag 5 5 5 0.0 0.0 0.0 3.33E-4 3.34E-4 3.35E-4 6.70E-5 0.0 0.0 0.0 22078dft:vcoul 4 4 4 0.0 0.0 0.0 3.00E-5 3.06E-5 3.12E-5 7.81E-6 0.0 0.0 0.0 22079dft:bld12 4 4 4 0.0 0.0 0.0 4.02E-4 4.03E-4 4.04E-4 1.01E-4 0.0 0.0 0.0 22080dft:diis 4 4 4 0.0 0.0 0.0 1.42E-3 1.42E-3 1.43E-3 3.56E-4 0.0 0.0 0.0 22081dft:fockb 4 4 4 0.13 0.13 0.13 0.13 0.13 0.13 3.32E-2 0.0 0.0 0.0 22082dft:dgemm 33 33 33 1.00E-3 1.75E-3 2.00E-3 8.91E-4 9.25E-4 9.37E-4 2.84E-5 0.0 0.0 0.0 22083dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 4.64E-3 4.64E-3 4.64E-3 4.64E-3 0.0 0.0 0.0 22084dft:scf 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 22085dft:total 1 1 1 0.18 0.18 0.18 0.19 0.19 0.19 0.19 0.0 0.0 0.0 22086 22087 The average no. of pstat calls per process was 2.18D+02 22088 with a timing overhead of 6.54D-05s 22089 22090 22091 Task times cpu: 0.2s wall: 0.2s 22092 22093 22094 NWChem Input Module 22095 ------------------- 22096 22097 22098 22099 NWChem DFT Module 22100 ----------------- 22101 22102 22103 22104 22105 Summary of "ao basis" -> "ao basis" (cartesian) 22106 ------------------------------------------------------------------------------ 22107 Tag Description Shells Functions and Types 22108 ---------------- ------------------------------ ------ --------------------- 22109 Ar user specified 8 19 4s3p1d 22110 22111 22112 Caching 1-el integrals 22113 22114 General Information 22115 ------------------- 22116 SCF calculation type: DFT 22117 Wavefunction type: closed shell. 22118 No. of atoms : 1 22119 No. of electrons : 18 22120 Alpha electrons : 9 22121 Beta electrons : 9 22122 Charge : 0 22123 Spin multiplicity: 1 22124 Use of symmetry is: off; symmetry adaption is: off 22125 Maximum number of iterations: 30 22126 AO basis - number of functions: 19 22127 number of shells: 8 22128 Convergence on energy requested: 1.00D-06 22129 Convergence on density requested: 1.00D-05 22130 Convergence on gradient requested: 5.00D-04 22131 22132 XC Information 22133 -------------- 22134 Slater Exchange Functional 1.000 local 22135 VWN V Correlation Functional 1.000 local 22136 22137 Grid Information 22138 ---------------- 22139 Grid used for XC integration: medium 22140 Radial quadrature: Mura-Knowles 22141 Angular quadrature: Lebedev. 22142 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 22143 --- ---------- --------- --------- --------- 22144 Ar 1.00 88 4.0 590 22145 Grid pruning is: on 22146 Number of quadrature shells: 88 22147 Spatial weights used: Erf1 22148 22149 Convergence Information 22150 ----------------------- 22151 Convergence aids based upon iterative change in 22152 total energy or number of iterations. 22153 Levelshifting, if invoked, occurs when the 22154 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 22155 DIIS, if invoked, will attempt to extrapolate 22156 using up to (NFOCK): 10 stored Fock matrices. 22157 22158 Damping( 0%) Levelshifting(0.5) DIIS 22159 --------------- ------------------- --------------- 22160 dE on: start ASAP start 22161 dE off: 2 iters 30 iters 30 iters 22162 22163 22164 Screening Tolerance Information 22165 ------------------------------- 22166 Density screening/tol_rho: 1.00D-10 22167 AO Gaussian exp screening on grid/accAOfunc: 14 22168 CD Gaussian exp screening on grid/accCDfunc: 20 22169 XC Gaussian exp screening on grid/accXCfunc: 20 22170 Schwarz screening/accCoul: 1.00D-08 22171 22172 ================================== 22173 === Current Density Functional === 22174 ================================== 22175 22176 1.00000000 Hartree-Fock Exchange 22177 1.00000000 VS98 Correlation (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) 22178 22179 Superposition of Atomic Density Guess 22180 ------------------------------------- 22181 22182 Sum of atomic energies: -526.71772032 22183 22184 Non-variational initial energy 22185 ------------------------------ 22186 22187 Total energy = -526.717720 22188 1-e energy = -727.986939 22189 2-e energy = 201.269218 22190 HOMO = -0.592639 22191 LUMO = 0.610043 22192 22193 Time after variat. SCF: 12.5 22194 Time prior to 1st pass: 12.5 22195 22196 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 22197 Record size in doubles = 12289 No. of grid_pts per rec = 3070 22198 Max. records in memory = 6 Max. recs in file = 253312716 22199 22200 22201 Memory utilization after 1st SCF pass: 22202 Heap Space remaining (MW): 13.03 13031073 22203 Stack Space remaining (MW): 13.11 13107002 22204 22205 convergence iter energy DeltaE RMS-Dens Diis-err time 22206 ---------------- ----- ----------------- --------- --------- --------- ------ 22207 d= 0,ls=0.0,diis 1 -527.6297620893 -5.28D+02 4.55D-03 4.87D-02 12.5 22208 d= 0,ls=0.0,diis 2 -527.6309157208 -1.15D-03 8.83D-04 2.85D-04 12.6 22209 d= 0,ls=0.0,diis 3 -527.6309362761 -2.06D-05 1.71D-04 1.14D-05 12.6 22210 d= 0,ls=0.0,diis 4 -527.6309375330 -1.26D-06 1.30D-05 5.18D-08 12.6 22211 d= 0,ls=0.0,diis 5 -527.6309375400 -6.92D-09 1.51D-06 6.08D-10 12.7 22212 22213 22214 Total DFT energy = -527.630937539958 22215 One electron energy = -728.385153486557 22216 Coulomb energy = 231.810699526736 22217 Exchange-Corr. energy = -31.056483580138 22218 Nuclear repulsion energy = 0.000000000000 22219 22220 Numeric. integr. density = 18.000000114288 22221 22222 Total iterative time = 0.2s 22223 22224 22225 22226 DFT Final Molecular Orbital Analysis 22227 ------------------------------------ 22228 22229 Vector 1 Occ=2.000000D+00 E=-1.186152D+02 22230 MO Center= -2.5D-18, 2.3D-18, -3.1D-18, r^2= 2.8D-03 22231 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22232 ----- ------------ --------------- ----- ------------ --------------- 22233 1 0.996445 1 Ar s 22234 22235 Vector 2 Occ=2.000000D+00 E=-1.234110D+01 22236 MO Center= 2.1D-17, 7.5D-17, 1.1D-16, r^2= 5.6D-02 22237 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22238 ----- ------------ --------------- ----- ------------ --------------- 22239 2 1.056093 1 Ar s 1 -0.314659 1 Ar s 22240 22241 Vector 3 Occ=2.000000D+00 E=-9.584354D+00 22242 MO Center= -8.9D-17, -4.9D-17, -5.4D-17, r^2= 4.9D-02 22243 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22244 ----- ------------ --------------- ----- ------------ --------------- 22245 5 0.710720 1 Ar px 7 0.520543 1 Ar pz 22246 6 0.471702 1 Ar py 22247 22248 Vector 4 Occ=2.000000D+00 E=-9.584354D+00 22249 MO Center= 2.4D-17, 1.1D-17, -4.3D-17, r^2= 4.9D-02 22250 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22251 ----- ------------ --------------- ----- ------------ --------------- 22252 5 0.686459 1 Ar px 7 -0.657110 1 Ar pz 22253 6 -0.309147 1 Ar py 22254 22255 Vector 5 Occ=2.000000D+00 E=-9.584354D+00 22256 MO Center= 4.1D-17, 3.8D-17, -9.4D-19, r^2= 4.9D-02 22257 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22258 ----- ------------ --------------- ----- ------------ --------------- 22259 6 0.824934 1 Ar py 7 -0.543904 1 Ar pz 22260 22261 Vector 6 Occ=2.000000D+00 E=-1.312644D+00 22262 MO Center= 2.5D-16, -2.9D-18, 1.2D-16, r^2= 6.5D-01 22263 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22264 ----- ------------ --------------- ----- ------------ --------------- 22265 3 0.622429 1 Ar s 4 0.445709 1 Ar s 22266 2 0.383173 1 Ar s 22267 22268 Vector 7 Occ=2.000000D+00 E=-6.259375D-01 22269 MO Center= 3.7D-18, 1.3D-17, -1.2D-16, r^2= 9.3D-01 22270 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22271 ----- ------------ --------------- ----- ------------ --------------- 22272 10 0.761053 1 Ar pz 13 0.311513 1 Ar pz 22273 7 -0.291526 1 Ar pz 9 0.232641 1 Ar py 22274 8 -0.177055 1 Ar px 22275 22276 Vector 8 Occ=2.000000D+00 E=-6.259375D-01 22277 MO Center= -1.4D-16, -1.2D-16, -1.4D-16, r^2= 9.3D-01 22278 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22279 ----- ------------ --------------- ----- ------------ --------------- 22280 9 0.640858 1 Ar py 8 0.497544 1 Ar px 22281 12 0.262315 1 Ar py 6 -0.245484 1 Ar py 22282 11 0.203654 1 Ar px 5 -0.190587 1 Ar px 22283 22284 Vector 9 Occ=2.000000D+00 E=-6.259375D-01 22285 MO Center= 1.1D-16, -3.2D-17, -5.8D-17, r^2= 9.3D-01 22286 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22287 ----- ------------ --------------- ----- ------------ --------------- 22288 8 0.621107 1 Ar px 9 -0.447048 1 Ar py 22289 10 0.281153 1 Ar pz 11 0.254230 1 Ar px 22290 5 -0.237918 1 Ar px 12 -0.182985 1 Ar py 22291 6 0.171244 1 Ar py 22292 22293 Vector 10 Occ=0.000000D+00 E= 5.578746D-01 22294 MO Center= 2.9D-16, 8.4D-16, 2.7D-18, r^2= 2.5D+00 22295 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22296 ----- ------------ --------------- ----- ------------ --------------- 22297 12 1.104218 1 Ar py 9 -0.968718 1 Ar py 22298 11 0.493973 1 Ar px 8 -0.433357 1 Ar px 22299 6 0.266960 1 Ar py 22300 22301 Vector 11 Occ=0.000000D+00 E= 5.578746D-01 22302 MO Center= -6.1D-16, 2.8D-16, 4.0D-18, r^2= 2.5D+00 22303 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22304 ----- ------------ --------------- ----- ------------ --------------- 22305 11 1.106241 1 Ar px 8 -0.970493 1 Ar px 22306 12 -0.493332 1 Ar py 9 0.432795 1 Ar py 22307 5 0.267449 1 Ar px 22308 22309 Vector 12 Occ=0.000000D+00 E= 5.578746D-01 22310 MO Center= -4.7D-17, 1.4D-17, -3.4D-16, r^2= 2.5D+00 22311 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22312 ----- ------------ --------------- ----- ------------ --------------- 22313 13 1.209404 1 Ar pz 10 -1.060996 1 Ar pz 22314 7 0.292390 1 Ar pz 22315 22316 Vector 13 Occ=0.000000D+00 E= 6.884316D-01 22317 MO Center= 4.8D-16, -1.1D-15, 2.8D-16, r^2= 1.8D+00 22318 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22319 ----- ------------ --------------- ----- ------------ --------------- 22320 4 1.978735 1 Ar s 3 -1.239526 1 Ar s 22321 14 -0.304659 1 Ar dxx 17 -0.304659 1 Ar dyy 22322 19 -0.304659 1 Ar dzz 22323 22324 Vector 14 Occ=0.000000D+00 E= 1.167271D+00 22325 MO Center= -7.7D-18, -1.0D-16, -1.2D-17, r^2= 5.8D-01 22326 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22327 ----- ------------ --------------- ----- ------------ --------------- 22328 17 0.963408 1 Ar dyy 19 -0.713634 1 Ar dzz 22329 14 -0.249774 1 Ar dxx 22330 22331 Vector 15 Occ=0.000000D+00 E= 1.167271D+00 22332 MO Center= 1.9D-17, -5.3D-17, -2.7D-17, r^2= 5.8D-01 22333 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22334 ----- ------------ --------------- ----- ------------ --------------- 22335 14 0.967106 1 Ar dxx 19 -0.699276 1 Ar dzz 22336 17 -0.267830 1 Ar dyy 22337 22338 Vector 16 Occ=0.000000D+00 E= 1.167271D+00 22339 MO Center= 3.9D-17, -5.8D-17, 1.8D-16, r^2= 5.8D-01 22340 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22341 ----- ------------ --------------- ----- ------------ --------------- 22342 18 1.543824 1 Ar dyz 15 0.591415 1 Ar dxy 22343 16 0.515928 1 Ar dxz 22344 22345 Vector 17 Occ=0.000000D+00 E= 1.167271D+00 22346 MO Center= 3.1D-16, -1.0D-16, 1.2D-16, r^2= 5.8D-01 22347 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22348 ----- ------------ --------------- ----- ------------ --------------- 22349 16 1.648185 1 Ar dxz 18 -0.524846 1 Ar dyz 22350 22351 Vector 18 Occ=0.000000D+00 E= 1.167271D+00 22352 MO Center= 6.3D-17, 5.5D-17, -2.8D-17, r^2= 5.8D-01 22353 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22354 ----- ------------ --------------- ----- ------------ --------------- 22355 15 1.625165 1 Ar dxy 18 -0.583730 1 Ar dyz 22356 22357 Vector 19 Occ=0.000000D+00 E= 4.667309D+00 22358 MO Center= -4.5D-18, -9.2D-18, 4.5D-18, r^2= 6.2D-01 22359 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22360 ----- ------------ --------------- ----- ------------ --------------- 22361 3 3.861915 1 Ar s 14 -2.017996 1 Ar dxx 22362 17 -2.017996 1 Ar dyy 19 -2.017996 1 Ar dzz 22363 4 0.871324 1 Ar s 2 0.671968 1 Ar s 22364 1 -0.196466 1 Ar s 22365 22366 ----------------------- 22367 Performance information 22368 ----------------------- 22369 22370 Timer overhead = 4.00D-07 seconds/call 22371 22372 Nr. of calls CPU time (s) Wall time (s) GFlops 22373 --------------- ------------------- ------------------------------ ------------------- 22374Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 22375dft: 1-e 5 5 5 0.0 0.0 0.0 2.29E-4 2.31E-4 2.33E-4 4.66E-5 0.0 0.0 0.0 22376dft: gues 1 1 1 3.10E-2 3.22E-2 3.40E-2 3.38E-2 3.39E-2 3.39E-2 3.39E-2 0.0 0.0 0.0 22377dft: xc 5 5 5 0.17 0.17 0.17 0.17 0.17 0.17 3.45E-2 0.0 0.0 0.0 22378dft:xcrho 40 47 55 3.40E-2 3.55E-2 3.90E-2 3.41E-2 3.47E-2 3.53E-2 6.42E-4 0.0 0.0 0.0 22379dft:tabcd 40 47 55 2.10E-2 2.30E-2 2.80E-2 2.15E-2 2.26E-2 2.39E-2 4.35E-4 0.0 0.0 0.0 22380dft:ebf 40 47 55 1.50E-2 1.85E-2 2.00E-2 1.70E-2 1.90E-2 2.37E-2 4.31E-4 0.0 0.0 0.0 22381dft:excf 40 47 55 1.30E-2 1.62E-2 1.90E-2 1.84E-2 1.89E-2 1.97E-2 3.58E-4 0.0 0.0 0.0 22382dft:diag 6 6 6 0.0 0.0 0.0 3.96E-4 3.97E-4 3.99E-4 6.64E-5 0.0 0.0 0.0 22383dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 3.87E-5 3.93E-5 7.87E-6 0.0 0.0 0.0 22384dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 5.11E-4 5.13E-4 5.15E-4 1.03E-4 0.0 0.0 0.0 22385dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 1.79E-3 1.80E-3 1.80E-3 3.60E-4 0.0 0.0 0.0 22386dft:fockb 5 5 5 0.17 0.17 0.17 0.17 0.17 0.17 3.46E-2 0.0 0.0 0.0 22387dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.10E-3 1.14E-3 1.17E-3 2.86E-5 0.0 0.0 0.0 22388dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 4.62E-3 4.62E-3 4.62E-3 4.62E-3 0.0 0.0 0.0 22389dft:scf 1 1 1 0.21 0.21 0.21 0.22 0.22 0.22 0.22 0.0 0.0 0.0 22390dft:total 1 1 1 0.22 0.23 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 22391 22392 The average no. of pstat calls per process was 2.69D+02 22393 with a timing overhead of 1.08D-04s 22394 22395 22396 Task times cpu: 0.2s wall: 0.2s 22397 22398 22399 NWChem Input Module 22400 ------------------- 22401 22402 22403 22404 NWChem DFT Module 22405 ----------------- 22406 22407 22408 22409 22410 Summary of "ao basis" -> "ao basis" (cartesian) 22411 ------------------------------------------------------------------------------ 22412 Tag Description Shells Functions and Types 22413 ---------------- ------------------------------ ------ --------------------- 22414 Ar user specified 8 19 4s3p1d 22415 22416 22417 Caching 1-el integrals 22418 22419 General Information 22420 ------------------- 22421 SCF calculation type: DFT 22422 Wavefunction type: closed shell. 22423 No. of atoms : 1 22424 No. of electrons : 18 22425 Alpha electrons : 9 22426 Beta electrons : 9 22427 Charge : 0 22428 Spin multiplicity: 1 22429 Use of symmetry is: off; symmetry adaption is: off 22430 Maximum number of iterations: 30 22431 AO basis - number of functions: 19 22432 number of shells: 8 22433 Convergence on energy requested: 1.00D-06 22434 Convergence on density requested: 1.00D-05 22435 Convergence on gradient requested: 5.00D-04 22436 22437 XC Information 22438 -------------- 22439 Slater Exchange Functional 1.000 local 22440 VWN V Correlation Functional 1.000 local 22441 22442 Grid Information 22443 ---------------- 22444 Grid used for XC integration: medium 22445 Radial quadrature: Mura-Knowles 22446 Angular quadrature: Lebedev. 22447 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 22448 --- ---------- --------- --------- --------- 22449 Ar 1.00 88 4.0 590 22450 Grid pruning is: on 22451 Number of quadrature shells: 88 22452 Spatial weights used: Erf1 22453 22454 Convergence Information 22455 ----------------------- 22456 Convergence aids based upon iterative change in 22457 total energy or number of iterations. 22458 Levelshifting, if invoked, occurs when the 22459 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 22460 DIIS, if invoked, will attempt to extrapolate 22461 using up to (NFOCK): 10 stored Fock matrices. 22462 22463 Damping( 0%) Levelshifting(0.5) DIIS 22464 --------------- ------------------- --------------- 22465 dE on: start ASAP start 22466 dE off: 2 iters 30 iters 30 iters 22467 22468 22469 Screening Tolerance Information 22470 ------------------------------- 22471 Density screening/tol_rho: 1.00D-10 22472 AO Gaussian exp screening on grid/accAOfunc: 14 22473 CD Gaussian exp screening on grid/accCDfunc: 20 22474 XC Gaussian exp screening on grid/accXCfunc: 20 22475 Schwarz screening/accCoul: 1.00D-08 22476 22477 ================================== 22478 === Current Density Functional === 22479 ================================== 22480 22481 0.20000000 Hartree-Fock Exchange 22482 1.00000000 ACM (AD Becke, J.Chem.Phys. 98, 5648 (1993) doi:10.1063/1.464913) 22483 22484 Superposition of Atomic Density Guess 22485 ------------------------------------- 22486 22487 Sum of atomic energies: -526.71772032 22488 22489 Non-variational initial energy 22490 ------------------------------ 22491 22492 Total energy = -526.717720 22493 1-e energy = -727.986939 22494 2-e energy = 201.269218 22495 HOMO = -0.592639 22496 LUMO = 0.610043 22497 22498 Time after variat. SCF: 12.7 22499 Time prior to 1st pass: 12.7 22500 22501 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 22502 Record size in doubles = 12289 No. of grid_pts per rec = 3070 22503 Max. records in memory = 6 Max. recs in file = 253312716 22504 22505 22506 Memory utilization after 1st SCF pass: 22507 Heap Space remaining (MW): 13.03 13031073 22508 Stack Space remaining (MW): 13.11 13107002 22509 22510 convergence iter energy DeltaE RMS-Dens Diis-err time 22511 ---------------- ----- ----------------- --------- --------- --------- ------ 22512 d= 0,ls=0.0,diis 1 -527.4330842293 -5.27D+02 5.89D-03 1.24D-01 12.8 22513 d= 0,ls=0.0,diis 2 -527.4352852801 -2.20D-03 2.64D-03 8.43D-04 12.8 22514 d= 0,ls=0.0,diis 3 -527.4353559649 -7.07D-05 1.06D-03 4.38D-04 12.8 22515 d= 0,ls=0.0,diis 4 -527.4354099172 -5.40D-05 1.90D-05 1.36D-07 12.9 22516 d= 0,ls=0.0,diis 5 -527.4354099349 -1.77D-08 3.33D-07 4.31D-11 12.9 22517 22518 22519 Total DFT energy = -527.435409934862 22520 One electron energy = -728.241176758470 22521 Coulomb energy = 231.625214099272 22522 Exchange-Corr. energy = -30.819447275664 22523 Nuclear repulsion energy = 0.000000000000 22524 22525 Numeric. integr. density = 18.000000112609 22526 22527 Total iterative time = 0.2s 22528 22529 22530 22531 DFT Final Molecular Orbital Analysis 22532 ------------------------------------ 22533 22534 Vector 1 Occ=2.000000D+00 E=-1.150896D+02 22535 MO Center= 1.3D-19, 8.3D-19, -2.7D-18, r^2= 2.8D-03 22536 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22537 ----- ------------ --------------- ----- ------------ --------------- 22538 1 0.996235 1 Ar s 22539 22540 Vector 2 Occ=2.000000D+00 E=-1.113796D+01 22541 MO Center= -5.4D-17, 4.8D-17, 5.2D-17, r^2= 5.7D-02 22542 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22543 ----- ------------ --------------- ----- ------------ --------------- 22544 2 1.046427 1 Ar s 1 -0.311577 1 Ar s 22545 22546 Vector 3 Occ=2.000000D+00 E=-8.689882D+00 22547 MO Center= 8.0D-17, -2.6D-17, -4.2D-17, r^2= 5.0D-02 22548 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22549 ----- ------------ --------------- ----- ------------ --------------- 22550 5 0.763950 1 Ar px 7 -0.554144 1 Ar pz 22551 6 -0.317710 1 Ar py 22552 22553 Vector 4 Occ=2.000000D+00 E=-8.689882D+00 22554 MO Center= 1.8D-17, 2.0D-17, 4.9D-18, r^2= 5.0D-02 22555 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22556 ----- ------------ --------------- ----- ------------ --------------- 22557 7 0.827305 1 Ar pz 5 0.506427 1 Ar px 22558 6 -0.225241 1 Ar py 22559 22560 Vector 5 Occ=2.000000D+00 E=-8.689882D+00 22561 MO Center= -1.1D-18, -1.5D-17, -3.4D-18, r^2= 5.0D-02 22562 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22563 ----- ------------ --------------- ----- ------------ --------------- 22564 6 0.916494 1 Ar py 5 0.389290 1 Ar px 22565 22566 Vector 6 Occ=2.000000D+00 E=-9.716739D-01 22567 MO Center= 3.1D-17, -2.5D-16, 3.5D-17, r^2= 6.5D-01 22568 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22569 ----- ------------ --------------- ----- ------------ --------------- 22570 3 0.645155 1 Ar s 4 0.452594 1 Ar s 22571 2 0.397911 1 Ar s 22572 22573 Vector 7 Occ=2.000000D+00 E=-4.300932D-01 22574 MO Center= 1.9D-17, -1.5D-16, 1.7D-16, r^2= 9.3D-01 22575 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22576 ----- ------------ --------------- ----- ------------ --------------- 22577 10 0.754936 1 Ar pz 8 -0.306494 1 Ar px 22578 13 0.305927 1 Ar pz 7 -0.294896 1 Ar pz 22579 22580 Vector 8 Occ=2.000000D+00 E=-4.300932D-01 22581 MO Center= -9.9D-17, 2.4D-16, -5.3D-17, r^2= 9.3D-01 22582 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22583 ----- ------------ --------------- ----- ------------ --------------- 22584 9 0.750086 1 Ar py 12 0.303962 1 Ar py 22585 6 -0.293001 1 Ar py 8 -0.273149 1 Ar px 22586 10 -0.175750 1 Ar pz 22587 22588 Vector 9 Occ=2.000000D+00 E=-4.300932D-01 22589 MO Center= -1.7D-17, 5.8D-17, -6.3D-17, r^2= 9.3D-01 22590 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22591 ----- ------------ --------------- ----- ------------ --------------- 22592 8 0.706809 1 Ar px 9 0.318178 1 Ar py 22593 11 0.286424 1 Ar px 5 -0.276096 1 Ar px 22594 10 0.259444 1 Ar pz 22595 22596 Vector 10 Occ=0.000000D+00 E= 4.354983D-01 22597 MO Center= -5.9D-17, -9.4D-16, -6.9D-16, r^2= 2.5D+00 22598 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22599 ----- ------------ --------------- ----- ------------ --------------- 22600 12 0.982234 1 Ar py 9 -0.859847 1 Ar py 22601 13 0.710311 1 Ar pz 10 -0.621806 1 Ar pz 22602 6 0.240819 1 Ar py 7 0.174150 1 Ar pz 22603 22604 Vector 11 Occ=0.000000D+00 E= 4.354983D-01 22605 MO Center= -2.0D-16, 1.8D-16, -3.2D-16, r^2= 2.5D+00 22606 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22607 ----- ------------ --------------- ----- ------------ --------------- 22608 13 0.921904 1 Ar pz 10 -0.807034 1 Ar pz 22609 12 -0.671293 1 Ar py 9 0.587649 1 Ar py 22610 11 0.410981 1 Ar px 8 -0.359773 1 Ar px 22611 7 0.226027 1 Ar pz 6 -0.164584 1 Ar py 22612 22613 Vector 12 Occ=0.000000D+00 E= 4.354983D-01 22614 MO Center= -2.6D-16, -8.5D-17, 7.4D-17, r^2= 2.5D+00 22615 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22616 ----- ------------ --------------- ----- ------------ --------------- 22617 11 1.140360 1 Ar px 8 -0.998270 1 Ar px 22618 13 -0.339113 1 Ar pz 10 0.296860 1 Ar pz 22619 5 0.279587 1 Ar px 12 0.232442 1 Ar py 22620 9 -0.203479 1 Ar py 22621 22622 Vector 13 Occ=0.000000D+00 E= 5.338485D-01 22623 MO Center= 4.0D-16, 7.8D-16, 1.0D-15, r^2= 1.7D+00 22624 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22625 ----- ------------ --------------- ----- ------------ --------------- 22626 4 1.958966 1 Ar s 3 -1.324065 1 Ar s 22627 14 -0.260509 1 Ar dxx 17 -0.260509 1 Ar dyy 22628 19 -0.260509 1 Ar dzz 22629 22630 Vector 14 Occ=0.000000D+00 E= 9.152002D-01 22631 MO Center= 2.6D-17, 1.5D-16, 6.9D-17, r^2= 5.8D-01 22632 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22633 ----- ------------ --------------- ----- ------------ --------------- 22634 19 0.982271 1 Ar dzz 17 -0.640682 1 Ar dyy 22635 14 -0.341590 1 Ar dxx 22636 22637 Vector 15 Occ=0.000000D+00 E= 9.152002D-01 22638 MO Center= -1.1D-16, 3.4D-16, -1.7D-16, r^2= 5.8D-01 22639 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22640 ----- ------------ --------------- ----- ------------ --------------- 22641 14 0.913166 1 Ar dxx 17 -0.732851 1 Ar dyy 22642 16 0.380629 1 Ar dxz 18 0.215814 1 Ar dyz 22643 19 -0.180314 1 Ar dzz 22644 22645 Vector 16 Occ=0.000000D+00 E= 9.152002D-01 22646 MO Center= 7.7D-17, 1.8D-16, 7.5D-17, r^2= 5.8D-01 22647 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22648 ----- ------------ --------------- ----- ------------ --------------- 22649 15 1.619041 1 Ar dxy 16 0.437292 1 Ar dxz 22650 18 0.403429 1 Ar dyz 22651 22652 Vector 17 Occ=0.000000D+00 E= 9.152002D-01 22653 MO Center= 1.9D-16, 9.9D-17, 6.3D-17, r^2= 5.8D-01 22654 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22655 ----- ------------ --------------- ----- ------------ --------------- 22656 16 1.387910 1 Ar dxz 18 0.734362 1 Ar dyz 22657 15 -0.591739 1 Ar dxy 14 -0.218676 1 Ar dxx 22658 17 0.210342 1 Ar dyy 22659 22660 Vector 18 Occ=0.000000D+00 E= 9.152002D-01 22661 MO Center= -6.8D-18, 1.4D-17, -5.4D-17, r^2= 5.8D-01 22662 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22663 ----- ------------ --------------- ----- ------------ --------------- 22664 18 1.499727 1 Ar dyz 16 -0.854661 1 Ar dxz 22665 22666 Vector 19 Occ=0.000000D+00 E= 4.239107D+00 22667 MO Center= -3.9D-17, 1.0D-17, -8.0D-17, r^2= 6.5D-01 22668 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22669 ----- ------------ --------------- ----- ------------ --------------- 22670 3 3.830554 1 Ar s 14 -2.024399 1 Ar dxx 22671 17 -2.024399 1 Ar dyy 19 -2.024399 1 Ar dzz 22672 4 0.911515 1 Ar s 2 0.678804 1 Ar s 22673 1 -0.197287 1 Ar s 22674 22675 ----------------------- 22676 Performance information 22677 ----------------------- 22678 22679 Timer overhead = 4.00D-07 seconds/call 22680 22681 Nr. of calls CPU time (s) Wall time (s) GFlops 22682 --------------- ------------------- ------------------------------ ------------------- 22683Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 22684dft: 1-e 5 5 5 0.0 0.0 0.0 2.26E-4 2.28E-4 2.29E-4 4.59E-5 0.0 0.0 0.0 22685dft: gues 1 1 1 3.20E-2 3.30E-2 3.40E-2 3.38E-2 3.38E-2 3.38E-2 3.38E-2 0.0 0.0 0.0 22686dft: xc 5 5 5 0.15 0.15 0.16 0.16 0.16 0.16 3.13E-2 0.0 0.0 0.0 22687dft:xcrho 35 47 60 1.30E-2 1.72E-2 2.30E-2 1.34E-2 1.45E-2 1.53E-2 2.54E-4 0.0 0.0 0.0 22688dft:tabcd 35 47 60 1.80E-2 2.02E-2 2.30E-2 1.87E-2 1.98E-2 2.07E-2 3.45E-4 0.0 0.0 0.0 22689dft:ebf 35 47 60 1.20E-2 1.70E-2 2.10E-2 1.72E-2 1.86E-2 2.13E-2 3.55E-4 0.0 0.0 0.0 22690dft:excf 35 47 60 2.90E-2 3.00E-2 3.10E-2 3.08E-2 3.16E-2 3.27E-2 5.45E-4 0.0 0.0 0.0 22691dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 4.02E-4 4.04E-4 4.06E-4 6.77E-5 0.0 0.0 0.0 22692dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.73E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 22693dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 5.03E-4 5.04E-4 5.04E-4 1.01E-4 0.0 0.0 0.0 22694dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 1.76E-3 1.76E-3 1.76E-3 3.52E-4 0.0 0.0 0.0 22695dft:fockb 5 5 5 0.15 0.15 0.16 0.16 0.16 0.16 3.14E-2 0.0 0.0 0.0 22696dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 1.09E-3 1.13E-3 1.15E-3 2.80E-5 0.0 0.0 0.0 22697dft:scfen 1 1 1 3.00E-3 3.50E-3 4.00E-3 4.72E-3 4.72E-3 4.72E-3 4.72E-3 0.0 0.0 0.0 22698dft:scf 1 1 1 0.19 0.20 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 22699dft:total 1 1 1 0.20 0.21 0.21 0.22 0.22 0.22 0.22 0.0 0.0 0.0 22700 22701 The average no. of pstat calls per process was 2.69D+02 22702 with a timing overhead of 1.08D-04s 22703 22704 22705 Task times cpu: 0.2s wall: 0.2s 22706 22707 22708 NWChem Input Module 22709 ------------------- 22710 22711 22712 22713 NWChem DFT Module 22714 ----------------- 22715 22716 22717 22718 22719 Summary of "ao basis" -> "ao basis" (cartesian) 22720 ------------------------------------------------------------------------------ 22721 Tag Description Shells Functions and Types 22722 ---------------- ------------------------------ ------ --------------------- 22723 Ar user specified 8 19 4s3p1d 22724 22725 22726 Caching 1-el integrals 22727 22728 General Information 22729 ------------------- 22730 SCF calculation type: DFT 22731 Wavefunction type: closed shell. 22732 No. of atoms : 1 22733 No. of electrons : 18 22734 Alpha electrons : 9 22735 Beta electrons : 9 22736 Charge : 0 22737 Spin multiplicity: 1 22738 Use of symmetry is: off; symmetry adaption is: off 22739 Maximum number of iterations: 30 22740 AO basis - number of functions: 19 22741 number of shells: 8 22742 Convergence on energy requested: 1.00D-06 22743 Convergence on density requested: 1.00D-05 22744 Convergence on gradient requested: 5.00D-04 22745 22746 XC Information 22747 -------------- 22748 Slater Exchange Functional 1.000 local 22749 VWN V Correlation Functional 1.000 local 22750 22751 Grid Information 22752 ---------------- 22753 Grid used for XC integration: medium 22754 Radial quadrature: Mura-Knowles 22755 Angular quadrature: Lebedev. 22756 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 22757 --- ---------- --------- --------- --------- 22758 Ar 1.00 88 4.0 590 22759 Grid pruning is: on 22760 Number of quadrature shells: 88 22761 Spatial weights used: Erf1 22762 22763 Convergence Information 22764 ----------------------- 22765 Convergence aids based upon iterative change in 22766 total energy or number of iterations. 22767 Levelshifting, if invoked, occurs when the 22768 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 22769 DIIS, if invoked, will attempt to extrapolate 22770 using up to (NFOCK): 10 stored Fock matrices. 22771 22772 Damping( 0%) Levelshifting(0.5) DIIS 22773 --------------- ------------------- --------------- 22774 dE on: start ASAP start 22775 dE off: 2 iters 30 iters 30 iters 22776 22777 22778 Screening Tolerance Information 22779 ------------------------------- 22780 Density screening/tol_rho: 1.00D-10 22781 AO Gaussian exp screening on grid/accAOfunc: 14 22782 CD Gaussian exp screening on grid/accCDfunc: 20 22783 XC Gaussian exp screening on grid/accXCfunc: 20 22784 Schwarz screening/accCoul: 1.00D-08 22785 22786 ================================== 22787 === Current Density Functional === 22788 ================================== 22789 22790 0.28000000 Hartree-Fock Exchange 22791 1.00000000 B1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) 22792 22793 Superposition of Atomic Density Guess 22794 ------------------------------------- 22795 22796 Sum of atomic energies: -526.71772032 22797 22798 Non-variational initial energy 22799 ------------------------------ 22800 22801 Total energy = -526.717720 22802 1-e energy = -727.986939 22803 2-e energy = 201.269218 22804 HOMO = -0.592639 22805 LUMO = 0.610043 22806 22807 Time after variat. SCF: 12.9 22808 Time prior to 1st pass: 12.9 22809 22810 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 22811 Record size in doubles = 12289 No. of grid_pts per rec = 3070 22812 Max. records in memory = 6 Max. recs in file = 253312716 22813 22814 22815 Memory utilization after 1st SCF pass: 22816 Heap Space remaining (MW): 13.03 13031073 22817 Stack Space remaining (MW): 13.11 13107002 22818 22819 convergence iter energy DeltaE RMS-Dens Diis-err time 22820 ---------------- ----- ----------------- --------- --------- --------- ------ 22821 d= 0,ls=0.0,diis 1 -527.5328981169 -5.28D+02 6.09D-03 8.44D-02 13.0 22822 d= 0,ls=0.0,diis 2 -527.5346176043 -1.72D-03 3.12D-03 1.26D-03 13.0 22823 d= 0,ls=0.0,diis 3 -527.5347306906 -1.13D-04 1.19D-03 5.53D-04 13.0 22824 d= 0,ls=0.0,diis 4 -527.5347985843 -6.79D-05 1.71D-05 1.12D-07 13.1 22825 d= 0,ls=0.0,diis 5 -527.5347985982 -1.39D-08 4.32D-07 6.66D-11 13.1 22826 22827 22828 Total DFT energy = -527.534798598177 22829 One electron energy = -728.329898822584 22830 Coulomb energy = 231.723604862102 22831 Exchange-Corr. energy = -30.928504637695 22832 Nuclear repulsion energy = 0.000000000000 22833 22834 Numeric. integr. density = 18.000000111648 22835 22836 Total iterative time = 0.2s 22837 22838 22839 22840 DFT Final Molecular Orbital Analysis 22841 ------------------------------------ 22842 22843 Vector 1 Occ=2.000000D+00 E=-1.154623D+02 22844 MO Center= -2.1D-19, -5.1D-19, 3.7D-19, r^2= 2.8D-03 22845 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22846 ----- ------------ --------------- ----- ------------ --------------- 22847 1 0.996316 1 Ar s 22848 22849 Vector 2 Occ=2.000000D+00 E=-1.124349D+01 22850 MO Center= -5.9D-17, 1.2D-17, -5.6D-17, r^2= 5.7D-02 22851 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22852 ----- ------------ --------------- ----- ------------ --------------- 22853 2 1.047400 1 Ar s 1 -0.311755 1 Ar s 22854 22855 Vector 3 Occ=2.000000D+00 E=-8.770199D+00 22856 MO Center= 2.7D-17, 1.2D-17, 8.9D-18, r^2= 5.0D-02 22857 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22858 ----- ------------ --------------- ----- ------------ --------------- 22859 5 0.926397 1 Ar px 7 0.366613 1 Ar pz 22860 22861 Vector 4 Occ=2.000000D+00 E=-8.770199D+00 22862 MO Center= 1.0D-17, 1.7D-17, 2.1D-17, r^2= 5.0D-02 22863 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22864 ----- ------------ --------------- ----- ------------ --------------- 22865 7 0.877410 1 Ar pz 5 -0.344867 1 Ar px 22866 6 -0.322304 1 Ar py 22867 22868 Vector 5 Occ=2.000000D+00 E=-8.770199D+00 22869 MO Center= -2.0D-17, -2.2D-17, 2.3D-17, r^2= 5.0D-02 22870 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22871 ----- ------------ --------------- ----- ------------ --------------- 22872 6 0.942728 1 Ar py 7 0.297336 1 Ar pz 22873 22874 Vector 6 Occ=2.000000D+00 E=-9.921080D-01 22875 MO Center= 4.5D-16, -1.3D-16, 2.9D-16, r^2= 6.5D-01 22876 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22877 ----- ------------ --------------- ----- ------------ --------------- 22878 3 0.644223 1 Ar s 4 0.449964 1 Ar s 22879 2 0.396119 1 Ar s 22880 22881 Vector 7 Occ=2.000000D+00 E=-4.406293D-01 22882 MO Center= -2.4D-16, -3.1D-16, -8.1D-17, r^2= 9.3D-01 22883 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22884 ----- ------------ --------------- ----- ------------ --------------- 22885 8 0.604235 1 Ar px 9 0.525947 1 Ar py 22886 11 0.243441 1 Ar px 5 -0.235190 1 Ar px 22887 12 0.211900 1 Ar py 6 -0.204717 1 Ar py 22888 10 0.168664 1 Ar pz 22889 22890 Vector 8 Occ=2.000000D+00 E=-4.406293D-01 22891 MO Center= -1.1D-16, -1.5D-16, -2.5D-16, r^2= 9.3D-01 22892 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22893 ----- ------------ --------------- ----- ------------ --------------- 22894 10 0.784685 1 Ar pz 13 0.316144 1 Ar pz 22895 7 -0.305428 1 Ar pz 9 -0.232735 1 Ar py 22896 22897 Vector 9 Occ=2.000000D+00 E=-4.406293D-01 22898 MO Center= -1.4D-16, 3.0D-16, 6.4D-17, r^2= 9.3D-01 22899 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22900 ----- ------------ --------------- ----- ------------ --------------- 22901 9 -0.582565 1 Ar py 8 0.552084 1 Ar px 22902 12 -0.234711 1 Ar py 6 0.226755 1 Ar py 22903 11 0.222430 1 Ar px 5 -0.214891 1 Ar px 22904 10 -0.161210 1 Ar pz 22905 22906 Vector 10 Occ=0.000000D+00 E= 4.511421D-01 22907 MO Center= 5.4D-15, -8.2D-17, 1.0D-16, r^2= 2.5D+00 22908 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22909 ----- ------------ --------------- ----- ------------ --------------- 22910 11 1.212352 1 Ar px 8 -1.060010 1 Ar px 22911 5 0.296111 1 Ar px 22912 22913 Vector 11 Occ=0.000000D+00 E= 4.511421D-01 22914 MO Center= -1.1D-17, 1.7D-15, -2.7D-16, r^2= 2.5D+00 22915 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22916 ----- ------------ --------------- ----- ------------ --------------- 22917 12 1.197334 1 Ar py 9 -1.046879 1 Ar py 22918 6 0.292443 1 Ar py 13 -0.190989 1 Ar pz 22919 10 0.166989 1 Ar pz 22920 22921 Vector 12 Occ=0.000000D+00 E= 4.511421D-01 22922 MO Center= -1.6D-16, 1.4D-16, 2.3D-15, r^2= 2.5D+00 22923 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22924 ----- ------------ --------------- ----- ------------ --------------- 22925 13 1.197300 1 Ar pz 10 -1.046848 1 Ar pz 22926 7 0.292435 1 Ar pz 12 0.191227 1 Ar py 22927 9 -0.167197 1 Ar py 22928 22929 Vector 13 Occ=0.000000D+00 E= 5.530292D-01 22930 MO Center= -5.2D-15, -1.8D-15, -2.2D-15, r^2= 1.7D+00 22931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22932 ----- ------------ --------------- ----- ------------ --------------- 22933 4 1.960712 1 Ar s 3 -1.318042 1 Ar s 22934 14 -0.263324 1 Ar dxx 17 -0.263324 1 Ar dyy 22935 19 -0.263324 1 Ar dzz 22936 22937 Vector 14 Occ=0.000000D+00 E= 9.358807D-01 22938 MO Center= -3.9D-17, -1.5D-17, 1.1D-16, r^2= 5.8D-01 22939 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22940 ----- ------------ --------------- ----- ------------ --------------- 22941 19 0.967762 1 Ar dzz 17 -0.701322 1 Ar dyy 22942 14 -0.266440 1 Ar dxx 22943 22944 Vector 15 Occ=0.000000D+00 E= 9.358807D-01 22945 MO Center= 2.0D-17, 3.7D-17, -7.8D-17, r^2= 5.8D-01 22946 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22947 ----- ------------ --------------- ----- ------------ --------------- 22948 14 0.962539 1 Ar dxx 17 -0.711930 1 Ar dyy 22949 19 -0.250609 1 Ar dzz 22950 22951 Vector 16 Occ=0.000000D+00 E= 9.358807D-01 22952 MO Center= -1.4D-16, 1.6D-16, -4.9D-18, r^2= 5.8D-01 22953 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22954 ----- ------------ --------------- ----- ------------ --------------- 22955 15 1.567794 1 Ar dxy 16 -0.670777 1 Ar dxz 22956 18 -0.298210 1 Ar dyz 22957 22958 Vector 17 Occ=0.000000D+00 E= 9.358807D-01 22959 MO Center= 2.8D-16, 6.0D-16, -5.8D-17, r^2= 5.8D-01 22960 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22961 ----- ------------ --------------- ----- ------------ --------------- 22962 18 1.409949 1 Ar dyz 16 0.799049 1 Ar dxz 22963 15 0.610363 1 Ar dxy 22964 22965 Vector 18 Occ=0.000000D+00 E= 9.358807D-01 22966 MO Center= -9.3D-17, 5.3D-17, -6.4D-17, r^2= 5.8D-01 22967 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22968 ----- ------------ --------------- ----- ------------ --------------- 22969 16 1.382035 1 Ar dxz 18 -0.959169 1 Ar dyz 22970 15 0.406469 1 Ar dxy 22971 22972 Vector 19 Occ=0.000000D+00 E= 4.257332D+00 22973 MO Center= 7.6D-17, -2.7D-18, 3.1D-18, r^2= 6.5D-01 22974 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22975 ----- ------------ --------------- ----- ------------ --------------- 22976 3 3.832762 1 Ar s 14 -2.024023 1 Ar dxx 22977 17 -2.024023 1 Ar dyy 19 -2.024023 1 Ar dzz 22978 4 0.909062 1 Ar s 2 0.678356 1 Ar s 22979 1 -0.197147 1 Ar s 22980 22981 ----------------------- 22982 Performance information 22983 ----------------------- 22984 22985 Timer overhead = 5.00D-07 seconds/call 22986 22987 Nr. of calls CPU time (s) Wall time (s) GFlops 22988 --------------- ------------------- ------------------------------ ------------------- 22989Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 22990dft: 1-e 5 5 5 0.0 0.0 0.0 2.28E-4 2.29E-4 2.30E-4 4.60E-5 0.0 0.0 0.0 22991dft: gues 1 1 1 3.10E-2 3.22E-2 3.30E-2 3.35E-2 3.35E-2 3.36E-2 3.36E-2 0.0 0.0 0.0 22992dft: xc 5 5 5 0.17 0.17 0.17 0.18 0.18 0.18 3.55E-2 0.0 0.0 0.0 22993dft:xcrho 35 47 60 3.40E-2 3.55E-2 3.70E-2 3.42E-2 3.47E-2 3.54E-2 5.90E-4 0.0 0.0 0.0 22994dft:tabcd 35 47 60 2.10E-2 2.20E-2 2.40E-2 2.15E-2 2.25E-2 2.39E-2 3.98E-4 0.0 0.0 0.0 22995dft:ebf 35 47 60 1.60E-2 1.90E-2 2.50E-2 1.69E-2 1.89E-2 2.37E-2 3.94E-4 0.0 0.0 0.0 22996dft:excf 35 47 60 2.00E-2 2.27E-2 2.40E-2 2.26E-2 2.33E-2 2.43E-2 4.05E-4 0.0 0.0 0.0 22997dft:diag 6 6 6 0.0 0.0 0.0 3.99E-4 4.00E-4 4.01E-4 6.68E-5 0.0 0.0 0.0 22998dft:vcoul 5 5 5 9.99E-4 1.00E-3 1.00E-3 4.55E-5 4.61E-5 4.74E-5 9.49E-6 0.0 0.0 0.0 22999dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 5.07E-4 5.08E-4 5.09E-4 1.02E-4 0.0 0.0 0.0 23000dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 1.77E-3 1.77E-3 1.77E-3 3.53E-4 0.0 0.0 0.0 23001dft:fockb 5 5 5 0.17 0.18 0.18 0.18 0.18 0.18 3.56E-2 0.0 0.0 0.0 23002dft:dgemm 41 41 41 0.0 0.0 0.0 1.09E-3 1.13E-3 1.15E-3 2.80E-5 0.0 0.0 0.0 23003dft:scfen 1 1 1 2.00E-3 4.25E-3 5.00E-3 4.65E-3 4.65E-3 4.65E-3 4.65E-3 0.0 0.0 0.0 23004dft:scf 1 1 1 0.21 0.22 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 23005dft:total 1 1 1 0.22 0.23 0.23 0.24 0.24 0.24 0.24 0.0 0.0 0.0 23006 23007 The average no. of pstat calls per process was 2.69D+02 23008 with a timing overhead of 1.34D-04s 23009 23010 23011 Task times cpu: 0.2s wall: 0.2s 23012 23013 23014 NWChem Input Module 23015 ------------------- 23016 23017 23018 23019 NWChem DFT Module 23020 ----------------- 23021 23022 23023 23024 23025 Summary of "ao basis" -> "ao basis" (cartesian) 23026 ------------------------------------------------------------------------------ 23027 Tag Description Shells Functions and Types 23028 ---------------- ------------------------------ ------ --------------------- 23029 Ar user specified 8 19 4s3p1d 23030 23031 23032 Caching 1-el integrals 23033 23034 General Information 23035 ------------------- 23036 SCF calculation type: DFT 23037 Wavefunction type: closed shell. 23038 No. of atoms : 1 23039 No. of electrons : 18 23040 Alpha electrons : 9 23041 Beta electrons : 9 23042 Charge : 0 23043 Spin multiplicity: 1 23044 Use of symmetry is: off; symmetry adaption is: off 23045 Maximum number of iterations: 30 23046 AO basis - number of functions: 19 23047 number of shells: 8 23048 Convergence on energy requested: 1.00D-06 23049 Convergence on density requested: 1.00D-05 23050 Convergence on gradient requested: 5.00D-04 23051 23052 XC Information 23053 -------------- 23054 Slater Exchange Functional 1.000 local 23055 VWN V Correlation Functional 1.000 local 23056 23057 Grid Information 23058 ---------------- 23059 Grid used for XC integration: medium 23060 Radial quadrature: Mura-Knowles 23061 Angular quadrature: Lebedev. 23062 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 23063 --- ---------- --------- --------- --------- 23064 Ar 1.00 88 4.0 590 23065 Grid pruning is: on 23066 Number of quadrature shells: 88 23067 Spatial weights used: Erf1 23068 23069 Convergence Information 23070 ----------------------- 23071 Convergence aids based upon iterative change in 23072 total energy or number of iterations. 23073 Levelshifting, if invoked, occurs when the 23074 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 23075 DIIS, if invoked, will attempt to extrapolate 23076 using up to (NFOCK): 10 stored Fock matrices. 23077 23078 Damping( 0%) Levelshifting(0.5) DIIS 23079 --------------- ------------------- --------------- 23080 dE on: start ASAP start 23081 dE off: 2 iters 30 iters 30 iters 23082 23083 23084 Screening Tolerance Information 23085 ------------------------------- 23086 Density screening/tol_rho: 1.00D-10 23087 AO Gaussian exp screening on grid/accAOfunc: 14 23088 CD Gaussian exp screening on grid/accCDfunc: 20 23089 XC Gaussian exp screening on grid/accXCfunc: 20 23090 Schwarz screening/accCoul: 1.00D-08 23091 23092 ================================== 23093 === Current Density Functional === 23094 ================================== 23095 23096 0.53000000 Hartree-Fock Exchange 23097 0.27000000 Moller-Plesset 2nd Order Correlation 23098 1.00000000 B2PLYP (S Grimme, J.Chem.Phys. 124, 034108 (2006) doi:10.1063/1.2148954) 23099 23100 Superposition of Atomic Density Guess 23101 ------------------------------------- 23102 23103 Sum of atomic energies: -526.71772032 23104 23105 Non-variational initial energy 23106 ------------------------------ 23107 23108 Total energy = -526.717720 23109 1-e energy = -727.986939 23110 2-e energy = 201.269218 23111 HOMO = -0.592639 23112 LUMO = 0.610043 23113 23114 Time after variat. SCF: 13.2 23115 Time prior to 1st pass: 13.2 23116 23117 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 23118 Record size in doubles = 12289 No. of grid_pts per rec = 3070 23119 Max. records in memory = 6 Max. recs in file = 253312716 23120 23121 23122 Memory utilization after 1st SCF pass: 23123 Heap Space remaining (MW): 13.03 13031073 23124 Stack Space remaining (MW): 13.11 13107002 23125 23126 convergence iter energy DeltaE RMS-Dens Diis-err time 23127 ---------------- ----- ----------------- --------- --------- --------- ------ 23128 d= 0,ls=0.0,diis 1 -527.2676902813 -5.27D+02 3.01D-03 4.32D-02 13.2 23129 d= 0,ls=0.0,diis 2 -527.2685014728 -8.11D-04 7.47D-04 8.47D-05 13.2 23130 d= 0,ls=0.0,diis 3 -527.2685114076 -9.93D-06 2.54D-04 2.65D-05 13.3 23131 d= 0,ls=0.0,diis 4 -527.2685144635 -3.06D-06 9.39D-06 2.42D-08 13.3 23132 d= 0,ls=0.0,diis 5 -527.2685144660 -2.57D-09 8.13D-07 1.65D-10 13.3 23133 23134 23135 Total DFT energy = -527.268514466032 23136 One electron energy = -728.148823562092 23137 Coulomb energy = 231.532425712944 23138 Exchange-Corr. energy = -30.652116616884 23139 Nuclear repulsion energy = 0.000000000000 23140 23141 Numeric. integr. density = 18.000000115611 23142 23143 Total iterative time = 0.1s 23144 23145 23146 23147 DFT Final Molecular Orbital Analysis 23148 ------------------------------------ 23149 23150 Vector 1 Occ=2.000000D+00 E=-1.165740D+02 23151 MO Center= 3.3D-18, 1.0D-18, 4.6D-20, r^2= 2.8D-03 23152 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23153 ----- ------------ --------------- ----- ------------ --------------- 23154 1 0.996300 1 Ar s 23155 23156 Vector 2 Occ=2.000000D+00 E=-1.162620D+01 23157 MO Center= 1.7D-17, 1.3D-17, 1.2D-16, r^2= 5.7D-02 23158 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23159 ----- ------------ --------------- ----- ------------ --------------- 23160 2 1.048884 1 Ar s 1 -0.312384 1 Ar s 23161 23162 Vector 3 Occ=2.000000D+00 E=-9.057000D+00 23163 MO Center= 7.3D-18, -7.0D-18, -1.5D-17, r^2= 4.9D-02 23164 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23165 ----- ------------ --------------- ----- ------------ --------------- 23166 5 0.970915 1 Ar px 7 0.211952 1 Ar pz 23167 23168 Vector 4 Occ=2.000000D+00 E=-9.057000D+00 23169 MO Center= 1.4D-17, -5.5D-17, -5.8D-17, r^2= 4.9D-02 23170 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23171 ----- ------------ --------------- ----- ------------ --------------- 23172 6 0.713602 1 Ar py 7 0.689362 1 Ar pz 23173 23174 Vector 5 Occ=2.000000D+00 E=-9.057000D+00 23175 MO Center= 4.9D-18, 4.9D-17, -7.5D-17, r^2= 4.9D-02 23176 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23177 ----- ------------ --------------- ----- ------------ --------------- 23178 6 0.691644 1 Ar py 7 -0.687929 1 Ar pz 23179 5 0.204382 1 Ar px 23180 23181 Vector 6 Occ=2.000000D+00 E=-1.097956D+00 23182 MO Center= -1.7D-16, 1.3D-16, 1.6D-16, r^2= 6.5D-01 23183 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23184 ----- ------------ --------------- ----- ------------ --------------- 23185 3 0.643804 1 Ar s 4 0.455089 1 Ar s 23186 2 0.395331 1 Ar s 23187 23188 Vector 7 Occ=2.000000D+00 E=-4.966760D-01 23189 MO Center= 1.3D-16, -6.0D-17, 2.8D-16, r^2= 9.3D-01 23190 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23191 ----- ------------ --------------- ----- ------------ --------------- 23192 8 0.639170 1 Ar px 10 0.479348 1 Ar pz 23193 11 0.263690 1 Ar px 5 -0.248737 1 Ar px 23194 13 0.197756 1 Ar pz 7 -0.186541 1 Ar pz 23195 9 0.153474 1 Ar py 23196 23197 Vector 8 Occ=2.000000D+00 E=-4.966760D-01 23198 MO Center= -1.4D-17, 4.3D-17, -2.0D-17, r^2= 9.3D-01 23199 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23200 ----- ------------ --------------- ----- ------------ --------------- 23201 9 0.729898 1 Ar py 10 -0.348802 1 Ar pz 23202 12 0.301120 1 Ar py 6 -0.284044 1 Ar py 23203 23204 Vector 9 Occ=2.000000D+00 E=-4.966760D-01 23205 MO Center= 1.2D-17, 6.1D-17, -1.2D-16, r^2= 9.3D-01 23206 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23207 ----- ------------ --------------- ----- ------------ --------------- 23208 10 0.557162 1 Ar pz 8 -0.495859 1 Ar px 23209 9 0.324902 1 Ar py 13 0.229858 1 Ar pz 23210 7 -0.216823 1 Ar pz 11 -0.204567 1 Ar px 23211 5 0.192966 1 Ar px 23212 23213 Vector 10 Occ=0.000000D+00 E= 4.995514D-01 23214 MO Center= -4.7D-17, 1.6D-16, 2.0D-16, r^2= 2.5D+00 23215 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23216 ----- ------------ --------------- ----- ------------ --------------- 23217 13 0.995566 1 Ar pz 10 -0.874832 1 Ar pz 23218 12 0.666928 1 Ar py 9 -0.586048 1 Ar py 23219 7 0.244273 1 Ar pz 11 -0.174848 1 Ar px 23220 6 0.163638 1 Ar py 8 0.153644 1 Ar px 23221 23222 Vector 11 Occ=0.000000D+00 E= 4.995514D-01 23223 MO Center= 1.6D-16, -1.6D-15, 1.2D-15, r^2= 2.5D+00 23224 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23225 ----- ------------ --------------- ----- ------------ --------------- 23226 12 0.993841 1 Ar py 9 -0.873316 1 Ar py 23227 13 -0.684066 1 Ar pz 10 0.601108 1 Ar pz 23228 6 0.243849 1 Ar py 7 -0.167843 1 Ar pz 23229 23230 Vector 12 Occ=0.000000D+00 E= 4.995514D-01 23231 MO Center= -9.3D-16, -2.3D-16, -2.7D-17, r^2= 2.5D+00 23232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23233 ----- ------------ --------------- ----- ------------ --------------- 23234 11 1.193773 1 Ar px 8 -1.049002 1 Ar px 23235 5 0.292905 1 Ar px 12 0.184399 1 Ar py 23236 9 -0.162037 1 Ar py 23237 23238 Vector 13 Occ=0.000000D+00 E= 6.123212D-01 23239 MO Center= 6.6D-16, 1.6D-15, -1.3D-15, r^2= 1.7D+00 23240 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23241 ----- ------------ --------------- ----- ------------ --------------- 23242 4 1.963242 1 Ar s 3 -1.304375 1 Ar s 23243 14 -0.271331 1 Ar dxx 17 -0.271331 1 Ar dyy 23244 19 -0.271331 1 Ar dzz 23245 23246 Vector 14 Occ=0.000000D+00 E= 1.039256D+00 23247 MO Center= -3.3D-18, -3.8D-17, 2.5D-17, r^2= 5.8D-01 23248 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23249 ----- ------------ --------------- ----- ------------ --------------- 23250 17 0.990491 1 Ar dyy 14 -0.538411 1 Ar dxx 23251 19 -0.452081 1 Ar dzz 18 0.181048 1 Ar dyz 23252 23253 Vector 15 Occ=0.000000D+00 E= 1.039256D+00 23254 MO Center= 5.4D-17, 4.3D-18, 4.4D-17, r^2= 5.8D-01 23255 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23256 ----- ------------ --------------- ----- ------------ --------------- 23257 14 0.768645 1 Ar dxx 19 -0.765376 1 Ar dzz 23258 18 0.708164 1 Ar dyz 15 0.369644 1 Ar dxy 23259 23260 Vector 16 Occ=0.000000D+00 E= 1.039256D+00 23261 MO Center= -1.7D-17, 8.1D-17, 4.1D-17, r^2= 5.8D-01 23262 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23263 ----- ------------ --------------- ----- ------------ --------------- 23264 18 1.122744 1 Ar dyz 15 1.049605 1 Ar dxy 23265 19 0.443324 1 Ar dzz 14 -0.330402 1 Ar dxx 23266 23267 Vector 17 Occ=0.000000D+00 E= 1.039256D+00 23268 MO Center= 2.2D-16, 1.9D-16, -2.9D-16, r^2= 5.8D-01 23269 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23270 ----- ------------ --------------- ----- ------------ --------------- 23271 16 1.473467 1 Ar dxz 15 -0.661211 1 Ar dxy 23272 18 0.609992 1 Ar dyz 23273 23274 Vector 18 Occ=0.000000D+00 E= 1.039256D+00 23275 MO Center= 6.3D-17, 3.0D-17, 2.8D-17, r^2= 5.8D-01 23276 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23277 ----- ------------ --------------- ----- ------------ --------------- 23278 15 1.149001 1 Ar dxy 18 -0.912733 1 Ar dyz 23279 16 0.898416 1 Ar dxz 23280 23281 Vector 19 Occ=0.000000D+00 E= 4.416785D+00 23282 MO Center= -3.4D-17, 1.5D-17, -2.0D-17, r^2= 6.4D-01 23283 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23284 ----- ------------ --------------- ----- ------------ --------------- 23285 3 3.837446 1 Ar s 14 -2.022950 1 Ar dxx 23286 17 -2.022950 1 Ar dyy 19 -2.022950 1 Ar dzz 23287 4 0.901013 1 Ar s 2 0.676510 1 Ar s 23288 1 -0.196856 1 Ar s 23289 23290 ----------------------- 23291 Performance information 23292 ----------------------- 23293 23294 Timer overhead = 5.00D-07 seconds/call 23295 23296 Nr. of calls CPU time (s) Wall time (s) GFlops 23297 --------------- ------------------- ------------------------------ ------------------- 23298Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 23299dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.26E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 23300dft: gues 1 1 1 3.20E-2 3.27E-2 3.40E-2 3.39E-2 3.39E-2 3.39E-2 3.39E-2 0.0 0.0 0.0 23301dft: xc 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.87E-2 0.0 0.0 0.0 23302dft:xcrho 40 47 55 1.00E-2 1.37E-2 1.70E-2 1.42E-2 1.45E-2 1.49E-2 2.71E-4 0.0 0.0 0.0 23303dft:tabcd 40 47 55 1.70E-2 2.00E-2 2.10E-2 1.96E-2 2.01E-2 2.11E-2 3.83E-4 0.0 0.0 0.0 23304dft:ebf 40 47 55 1.30E-2 1.87E-2 2.60E-2 1.68E-2 1.88E-2 2.30E-2 4.19E-4 0.0 0.0 0.0 23305dft:excf 40 47 55 1.10E-2 1.45E-2 1.80E-2 1.41E-2 1.47E-2 1.54E-2 2.81E-4 0.0 0.0 0.0 23306dft:diag 6 6 6 0.0 0.0 0.0 4.03E-4 4.05E-4 4.08E-4 6.80E-5 0.0 0.0 0.0 23307dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.79E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 23308dft:bld12 5 5 5 0.0 0.0 0.0 5.01E-4 5.01E-4 5.02E-4 1.00E-4 0.0 0.0 0.0 23309dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 1.78E-3 1.79E-3 1.79E-3 3.58E-4 0.0 0.0 0.0 23310dft:fockb 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.88E-2 0.0 0.0 0.0 23311dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.11E-3 1.14E-3 1.16E-3 2.83E-5 0.0 0.0 0.0 23312dft:scfen 1 1 1 1.00E-3 4.00E-3 5.00E-3 4.72E-3 4.72E-3 4.72E-3 4.72E-3 0.0 0.0 0.0 23313dft:scf 1 1 1 0.18 0.18 0.18 0.19 0.19 0.19 0.19 0.0 0.0 0.0 23314dft:total 1 1 1 0.19 0.20 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 23315 23316 The average no. of pstat calls per process was 2.69D+02 23317 with a timing overhead of 1.34D-04s 23318 23319 23320 Task times cpu: 0.2s wall: 0.2s 23321 23322 23323 NWChem Input Module 23324 ------------------- 23325 23326 23327 23328 NWChem DFT Module 23329 ----------------- 23330 23331 23332 23333 23334 Summary of "ao basis" -> "ao basis" (cartesian) 23335 ------------------------------------------------------------------------------ 23336 Tag Description Shells Functions and Types 23337 ---------------- ------------------------------ ------ --------------------- 23338 Ar user specified 8 19 4s3p1d 23339 23340 23341 Caching 1-el integrals 23342 23343 General Information 23344 ------------------- 23345 SCF calculation type: DFT 23346 Wavefunction type: closed shell. 23347 No. of atoms : 1 23348 No. of electrons : 18 23349 Alpha electrons : 9 23350 Beta electrons : 9 23351 Charge : 0 23352 Spin multiplicity: 1 23353 Use of symmetry is: off; symmetry adaption is: off 23354 Maximum number of iterations: 30 23355 AO basis - number of functions: 19 23356 number of shells: 8 23357 Convergence on energy requested: 1.00D-06 23358 Convergence on density requested: 1.00D-05 23359 Convergence on gradient requested: 5.00D-04 23360 23361 XC Information 23362 -------------- 23363 Slater Exchange Functional 1.000 local 23364 VWN V Correlation Functional 1.000 local 23365 23366 Grid Information 23367 ---------------- 23368 Grid used for XC integration: medium 23369 Radial quadrature: Mura-Knowles 23370 Angular quadrature: Lebedev. 23371 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 23372 --- ---------- --------- --------- --------- 23373 Ar 1.00 88 4.0 590 23374 Grid pruning is: on 23375 Number of quadrature shells: 88 23376 Spatial weights used: Erf1 23377 23378 Convergence Information 23379 ----------------------- 23380 Convergence aids based upon iterative change in 23381 total energy or number of iterations. 23382 Levelshifting, if invoked, occurs when the 23383 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 23384 DIIS, if invoked, will attempt to extrapolate 23385 using up to (NFOCK): 10 stored Fock matrices. 23386 23387 Damping( 0%) Levelshifting(0.5) DIIS 23388 --------------- ------------------- --------------- 23389 dE on: start ASAP start 23390 dE off: 2 iters 30 iters 30 iters 23391 23392 23393 Screening Tolerance Information 23394 ------------------------------- 23395 Density screening/tol_rho: 1.00D-10 23396 AO Gaussian exp screening on grid/accAOfunc: 14 23397 CD Gaussian exp screening on grid/accCDfunc: 20 23398 XC Gaussian exp screening on grid/accXCfunc: 20 23399 Schwarz screening/accCoul: 1.00D-08 23400 23401 ================================== 23402 === Current Density Functional === 23403 ================================== 23404 23405 0.20000000 Hartree-Fock Exchange 23406 1.00000000 B3LYP (PJ Stephens, FJ Devlin, CF Chabalowski, MJ Frisch, J.Phys.Chem. 98, 11623 (1994) doi:10.1021/j100096a001) 23407 23408 Superposition of Atomic Density Guess 23409 ------------------------------------- 23410 23411 Sum of atomic energies: -526.71772032 23412 23413 Non-variational initial energy 23414 ------------------------------ 23415 23416 Total energy = -526.717720 23417 1-e energy = -727.986939 23418 2-e energy = 201.269218 23419 HOMO = -0.592639 23420 LUMO = 0.610043 23421 23422 Time after variat. SCF: 13.4 23423 Time prior to 1st pass: 13.4 23424 23425 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 23426 Record size in doubles = 12289 No. of grid_pts per rec = 3070 23427 Max. records in memory = 6 Max. recs in file = 253312716 23428 23429 23430 Memory utilization after 1st SCF pass: 23431 Heap Space remaining (MW): 13.03 13031073 23432 Stack Space remaining (MW): 13.11 13107002 23433 23434 convergence iter energy DeltaE RMS-Dens Diis-err time 23435 ---------------- ----- ----------------- --------- --------- --------- ------ 23436 d= 0,ls=0.0,diis 1 -527.4839860636 -5.27D+02 5.63D-03 1.39D-01 13.4 23437 d= 0,ls=0.0,diis 2 -527.4864603452 -2.47D-03 1.93D-03 4.64D-04 13.4 23438 d= 0,ls=0.0,diis 3 -527.4864951570 -3.48D-05 8.08D-04 2.60D-04 13.5 23439 d= 0,ls=0.0,diis 4 -527.4865276628 -3.25D-05 1.66D-05 1.14D-07 13.5 23440 d= 0,ls=0.0,diis 5 -527.4865276770 -1.42D-08 4.42D-07 7.53D-11 13.5 23441 23442 23443 Total DFT energy = -527.486527677014 23444 One electron energy = -728.151677221759 23445 Coulomb energy = 231.527743912078 23446 Exchange-Corr. energy = -30.862594367333 23447 Nuclear repulsion energy = 0.000000000000 23448 23449 Numeric. integr. density = 18.000000114768 23450 23451 Total iterative time = 0.2s 23452 23453 23454 23455 DFT Final Molecular Orbital Analysis 23456 ------------------------------------ 23457 23458 Vector 1 Occ=2.000000D+00 E=-1.151152D+02 23459 MO Center= -1.1D-19, 1.4D-18, -5.8D-19, r^2= 2.8D-03 23460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23461 ----- ------------ --------------- ----- ------------ --------------- 23462 1 0.996241 1 Ar s 23463 23464 Vector 2 Occ=2.000000D+00 E=-1.113932D+01 23465 MO Center= -7.2D-17, -2.4D-17, -4.9D-17, r^2= 5.7D-02 23466 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23467 ----- ------------ --------------- ----- ------------ --------------- 23468 2 1.045984 1 Ar s 1 -0.311419 1 Ar s 23469 23470 Vector 3 Occ=2.000000D+00 E=-8.694753D+00 23471 MO Center= 7.1D-17, 4.3D-17, 2.8D-17, r^2= 5.0D-02 23472 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23473 ----- ------------ --------------- ----- ------------ --------------- 23474 5 0.822860 1 Ar px 6 0.437483 1 Ar py 23475 7 0.350641 1 Ar pz 23476 23477 Vector 4 Occ=2.000000D+00 E=-8.694753D+00 23478 MO Center= 5.5D-17, -2.7D-17, -9.5D-18, r^2= 5.0D-02 23479 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23480 ----- ------------ --------------- ----- ------------ --------------- 23481 7 0.830895 1 Ar pz 6 -0.544893 1 Ar py 23482 23483 Vector 5 Occ=2.000000D+00 E=-8.694753D+00 23484 MO Center= 6.7D-18, 7.1D-18, 1.7D-17, r^2= 5.0D-02 23485 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23486 ----- ------------ --------------- ----- ------------ --------------- 23487 6 0.709322 1 Ar py 5 -0.556954 1 Ar px 23488 7 0.422022 1 Ar pz 23489 23490 Vector 6 Occ=2.000000D+00 E=-9.689335D-01 23491 MO Center= -2.0D-16, -2.5D-16, -2.8D-17, r^2= 6.5D-01 23492 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23493 ----- ------------ --------------- ----- ------------ --------------- 23494 3 0.653168 1 Ar s 4 0.452190 1 Ar s 23495 2 0.399438 1 Ar s 23496 23497 Vector 7 Occ=2.000000D+00 E=-4.278343D-01 23498 MO Center= 7.0D-17, 6.4D-17, -8.1D-17, r^2= 9.3D-01 23499 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23500 ----- ------------ --------------- ----- ------------ --------------- 23501 10 0.773819 1 Ar pz 13 0.317660 1 Ar pz 23502 7 -0.302719 1 Ar pz 9 -0.230148 1 Ar py 23503 23504 Vector 8 Occ=2.000000D+00 E=-4.278343D-01 23505 MO Center= -5.8D-17, 2.4D-16, 6.8D-17, r^2= 9.3D-01 23506 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23507 ----- ------------ --------------- ----- ------------ --------------- 23508 9 0.760670 1 Ar py 12 0.312263 1 Ar py 23509 6 -0.297575 1 Ar py 8 0.215854 1 Ar px 23510 10 0.195902 1 Ar pz 23511 23512 Vector 9 Occ=2.000000D+00 E=-4.278343D-01 23513 MO Center= -1.0D-16, -6.6D-17, -8.1D-17, r^2= 9.3D-01 23514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23515 ----- ------------ --------------- ----- ------------ --------------- 23516 8 0.777927 1 Ar px 11 0.319347 1 Ar px 23517 5 -0.304326 1 Ar px 9 -0.178893 1 Ar py 23518 10 -0.162532 1 Ar pz 23519 23520 Vector 10 Occ=0.000000D+00 E= 4.245789D-01 23521 MO Center= 7.4D-17, 1.2D-18, -4.4D-16, r^2= 2.5D+00 23522 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23523 ----- ------------ --------------- ----- ------------ --------------- 23524 13 1.194311 1 Ar pz 10 -1.048353 1 Ar pz 23525 7 0.294001 1 Ar pz 11 -0.192340 1 Ar px 23526 8 0.168834 1 Ar px 23527 23528 Vector 11 Occ=0.000000D+00 E= 4.245789D-01 23529 MO Center= 5.8D-17, 1.1D-15, 5.4D-17, r^2= 2.5D+00 23530 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23531 ----- ------------ --------------- ----- ------------ --------------- 23532 12 1.200264 1 Ar py 9 -1.053579 1 Ar py 23533 6 0.295466 1 Ar py 23534 23535 Vector 12 Occ=0.000000D+00 E= 4.245789D-01 23536 MO Center= 1.3D-15, -2.2D-16, 2.0D-16, r^2= 2.5D+00 23537 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23538 ----- ------------ --------------- ----- ------------ --------------- 23539 11 1.187847 1 Ar px 8 -1.042679 1 Ar px 23540 5 0.292410 1 Ar px 13 0.183350 1 Ar pz 23541 10 -0.160943 1 Ar pz 12 -0.150795 1 Ar py 23542 23543 Vector 13 Occ=0.000000D+00 E= 5.302914D-01 23544 MO Center= -1.5D-15, -7.8D-16, 1.2D-16, r^2= 1.7D+00 23545 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23546 ----- ------------ --------------- ----- ------------ --------------- 23547 4 1.959275 1 Ar s 3 -1.324040 1 Ar s 23548 14 -0.260169 1 Ar dxx 17 -0.260169 1 Ar dyy 23549 19 -0.260169 1 Ar dzz 23550 23551 Vector 14 Occ=0.000000D+00 E= 9.193428D-01 23552 MO Center= 8.3D-17, -1.1D-16, -8.3D-18, r^2= 5.8D-01 23553 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23554 ----- ------------ --------------- ----- ------------ --------------- 23555 15 1.661209 1 Ar dxy 18 -0.441375 1 Ar dyz 23556 23557 Vector 15 Occ=0.000000D+00 E= 9.193428D-01 23558 MO Center= -4.4D-17, 1.7D-17, -7.9D-18, r^2= 5.8D-01 23559 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23560 ----- ------------ --------------- ----- ------------ --------------- 23561 14 0.995301 1 Ar dxx 17 -0.559104 1 Ar dyy 23562 19 -0.436197 1 Ar dzz 23563 23564 Vector 16 Occ=0.000000D+00 E= 9.193428D-01 23565 MO Center= 4.4D-19, 4.7D-17, -6.1D-17, r^2= 5.8D-01 23566 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23567 ----- ------------ --------------- ----- ------------ --------------- 23568 19 -0.890656 1 Ar dzz 17 0.818808 1 Ar dyy 23569 15 0.166534 1 Ar dxy 18 -0.158749 1 Ar dyz 23570 23571 Vector 17 Occ=0.000000D+00 E= 9.193428D-01 23572 MO Center= 3.5D-17, -2.8D-19, 1.4D-16, r^2= 5.8D-01 23573 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23574 ----- ------------ --------------- ----- ------------ --------------- 23575 18 1.582534 1 Ar dyz 16 0.527056 1 Ar dxz 23576 15 0.454848 1 Ar dxy 23577 23578 Vector 18 Occ=0.000000D+00 E= 9.193428D-01 23579 MO Center= 2.5D-16, -5.9D-17, -9.8D-17, r^2= 5.8D-01 23580 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23581 ----- ------------ --------------- ----- ------------ --------------- 23582 16 1.641815 1 Ar dxz 18 -0.523043 1 Ar dyz 23583 23584 Vector 19 Occ=0.000000D+00 E= 4.232297D+00 23585 MO Center= -6.2D-18, -3.0D-17, 3.4D-17, r^2= 6.5D-01 23586 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23587 ----- ------------ --------------- ----- ------------ --------------- 23588 3 3.829216 1 Ar s 14 -2.024455 1 Ar dxx 23589 17 -2.024455 1 Ar dyy 19 -2.024455 1 Ar dzz 23590 4 0.911052 1 Ar s 2 0.678590 1 Ar s 23591 1 -0.197234 1 Ar s 23592 23593 ----------------------- 23594 Performance information 23595 ----------------------- 23596 23597 Timer overhead = 4.00D-07 seconds/call 23598 23599 Nr. of calls CPU time (s) Wall time (s) GFlops 23600 --------------- ------------------- ------------------------------ ------------------- 23601Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 23602dft: 1-e 5 5 5 0.0 0.0 0.0 2.32E-4 2.34E-4 2.35E-4 4.70E-5 0.0 0.0 0.0 23603dft: gues 1 1 1 3.30E-2 3.32E-2 3.40E-2 3.37E-2 3.37E-2 3.37E-2 3.37E-2 0.0 0.0 0.0 23604dft: xc 5 5 5 0.15 0.15 0.15 0.16 0.16 0.16 3.10E-2 0.0 0.0 0.0 23605dft:xcrho 35 47 70 1.30E-2 1.47E-2 1.90E-2 1.37E-2 1.45E-2 1.50E-2 2.14E-4 0.0 0.0 0.0 23606dft:tabcd 35 47 70 1.90E-2 2.07E-2 2.30E-2 1.89E-2 2.07E-2 2.26E-2 3.23E-4 0.0 0.0 0.0 23607dft:ebf 35 47 70 1.20E-2 1.60E-2 2.30E-2 1.63E-2 1.88E-2 2.39E-2 3.41E-4 0.0 0.0 0.0 23608dft:excf 35 47 70 1.90E-2 2.17E-2 2.40E-2 2.03E-2 2.20E-2 2.38E-2 3.39E-4 0.0 0.0 0.0 23609dft:diag 6 6 6 0.0 0.0 0.0 4.18E-4 4.18E-4 4.19E-4 6.99E-5 0.0 0.0 0.0 23610dft:vcoul 5 5 5 1.00E-3 1.00E-3 1.00E-3 4.20E-5 4.32E-5 4.51E-5 9.01E-6 0.0 0.0 0.0 23611dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 5.06E-4 5.07E-4 5.07E-4 1.01E-4 0.0 0.0 0.0 23612dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 1.78E-3 1.78E-3 1.78E-3 3.56E-4 0.0 0.0 0.0 23613dft:fockb 5 5 5 0.15 0.15 0.15 0.16 0.16 0.16 3.11E-2 0.0 0.0 0.0 23614dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.10E-3 1.14E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 23615dft:scfen 1 1 1 0.0 3.50E-3 5.00E-3 4.59E-3 4.59E-3 4.59E-3 4.59E-3 0.0 0.0 0.0 23616dft:scf 1 1 1 0.19 0.19 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 23617dft:total 1 1 1 0.20 0.21 0.21 0.21 0.21 0.21 0.21 0.0 0.0 0.0 23618 23619 The average no. of pstat calls per process was 2.69D+02 23620 with a timing overhead of 1.08D-04s 23621 23622 23623 Task times cpu: 0.2s wall: 0.2s 23624 23625 23626 NWChem Input Module 23627 ------------------- 23628 23629 23630 23631 NWChem DFT Module 23632 ----------------- 23633 23634 23635 23636 23637 Summary of "ao basis" -> "ao basis" (cartesian) 23638 ------------------------------------------------------------------------------ 23639 Tag Description Shells Functions and Types 23640 ---------------- ------------------------------ ------ --------------------- 23641 Ar user specified 8 19 4s3p1d 23642 23643 23644 Caching 1-el integrals 23645 23646 General Information 23647 ------------------- 23648 SCF calculation type: DFT 23649 Wavefunction type: closed shell. 23650 No. of atoms : 1 23651 No. of electrons : 18 23652 Alpha electrons : 9 23653 Beta electrons : 9 23654 Charge : 0 23655 Spin multiplicity: 1 23656 Use of symmetry is: off; symmetry adaption is: off 23657 Maximum number of iterations: 30 23658 AO basis - number of functions: 19 23659 number of shells: 8 23660 Convergence on energy requested: 1.00D-06 23661 Convergence on density requested: 1.00D-05 23662 Convergence on gradient requested: 5.00D-04 23663 23664 XC Information 23665 -------------- 23666 Slater Exchange Functional 1.000 local 23667 VWN V Correlation Functional 1.000 local 23668 23669 Grid Information 23670 ---------------- 23671 Grid used for XC integration: medium 23672 Radial quadrature: Mura-Knowles 23673 Angular quadrature: Lebedev. 23674 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 23675 --- ---------- --------- --------- --------- 23676 Ar 1.00 88 4.0 590 23677 Grid pruning is: on 23678 Number of quadrature shells: 88 23679 Spatial weights used: Erf1 23680 23681 Convergence Information 23682 ----------------------- 23683 Convergence aids based upon iterative change in 23684 total energy or number of iterations. 23685 Levelshifting, if invoked, occurs when the 23686 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 23687 DIIS, if invoked, will attempt to extrapolate 23688 using up to (NFOCK): 10 stored Fock matrices. 23689 23690 Damping( 0%) Levelshifting(0.5) DIIS 23691 --------------- ------------------- --------------- 23692 dE on: start ASAP start 23693 dE off: 2 iters 30 iters 30 iters 23694 23695 23696 Screening Tolerance Information 23697 ------------------------------- 23698 Density screening/tol_rho: 1.00D-10 23699 AO Gaussian exp screening on grid/accAOfunc: 14 23700 CD Gaussian exp screening on grid/accCDfunc: 20 23701 XC Gaussian exp screening on grid/accXCfunc: 20 23702 Schwarz screening/accCoul: 1.00D-08 23703 23704 ================================== 23705 === Current Density Functional === 23706 ================================== 23707 23708 0.20000000 Hartree-Fock Exchange 23709 1.00000000 B3P86 (unpublished analog of B3LYP) 23710 23711 Superposition of Atomic Density Guess 23712 ------------------------------------- 23713 23714 Sum of atomic energies: -526.71772032 23715 23716 Non-variational initial energy 23717 ------------------------------ 23718 23719 Total energy = -526.717720 23720 1-e energy = -727.986939 23721 2-e energy = 201.269218 23722 HOMO = -0.592639 23723 LUMO = 0.610043 23724 23725 Time after variat. SCF: 13.6 23726 Time prior to 1st pass: 13.6 23727 23728 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 23729 Record size in doubles = 12289 No. of grid_pts per rec = 3070 23730 Max. records in memory = 6 Max. recs in file = 253312716 23731 23732 23733 Memory utilization after 1st SCF pass: 23734 Heap Space remaining (MW): 13.03 13031073 23735 Stack Space remaining (MW): 13.11 13107002 23736 23737 convergence iter energy DeltaE RMS-Dens Diis-err time 23738 ---------------- ----- ----------------- --------- --------- --------- ------ 23739 d= 0,ls=0.0,diis 1 -527.8261401863 -5.28D+02 5.70D-03 1.20D-01 13.6 23740 d= 0,ls=0.0,diis 2 -527.8283417738 -2.20D-03 2.51D-03 7.58D-04 13.6 23741 d= 0,ls=0.0,diis 3 -527.8284052521 -6.35D-05 1.01D-03 4.00D-04 13.7 23742 d= 0,ls=0.0,diis 4 -527.8284545455 -4.93D-05 2.02D-05 1.53D-07 13.7 23743 d= 0,ls=0.0,diis 5 -527.8284545653 -1.98D-08 3.64D-07 5.11D-11 13.7 23744 23745 23746 Total DFT energy = -527.828454565262 23747 One electron energy = -728.227700660026 23748 Coulomb energy = 231.610722021888 23749 Exchange-Corr. energy = -31.211475927123 23750 Nuclear repulsion energy = 0.000000000000 23751 23752 Numeric. integr. density = 18.000000113076 23753 23754 Total iterative time = 0.1s 23755 23756 23757 23758 DFT Final Molecular Orbital Analysis 23759 ------------------------------------ 23760 23761 Vector 1 Occ=2.000000D+00 E=-1.151223D+02 23762 MO Center= 3.2D-18, -2.7D-18, -2.8D-18, r^2= 2.8D-03 23763 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23764 ----- ------------ --------------- ----- ------------ --------------- 23765 1 0.996260 1 Ar s 23766 23767 Vector 2 Occ=2.000000D+00 E=-1.116258D+01 23768 MO Center= -2.5D-17, -1.1D-18, 1.0D-16, r^2= 5.7D-02 23769 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23770 ----- ------------ --------------- ----- ------------ --------------- 23771 2 1.046485 1 Ar s 1 -0.311541 1 Ar s 23772 23773 Vector 3 Occ=2.000000D+00 E=-8.710860D+00 23774 MO Center= 4.6D-17, 4.1D-17, -4.8D-17, r^2= 5.0D-02 23775 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23776 ----- ------------ --------------- ----- ------------ --------------- 23777 7 0.743079 1 Ar pz 5 -0.486850 1 Ar px 23778 6 -0.449838 1 Ar py 23779 23780 Vector 4 Occ=2.000000D+00 E=-8.710860D+00 23781 MO Center= 1.9D-17, 4.3D-18, 3.5D-17, r^2= 5.0D-02 23782 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23783 ----- ------------ --------------- ----- ------------ --------------- 23784 5 0.859960 1 Ar px 6 -0.369670 1 Ar py 23785 7 0.339641 1 Ar pz 23786 23787 Vector 5 Occ=2.000000D+00 E=-8.710860D+00 23788 MO Center= -3.1D-18, -7.0D-17, -2.8D-17, r^2= 5.0D-02 23789 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23790 ----- ------------ --------------- ----- ------------ --------------- 23791 6 0.807795 1 Ar py 7 0.569229 1 Ar pz 23792 23793 Vector 6 Occ=2.000000D+00 E=-9.929535D-01 23794 MO Center= -3.2D-16, 1.7D-16, -2.0D-16, r^2= 6.5D-01 23795 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23796 ----- ------------ --------------- ----- ------------ --------------- 23797 3 0.647913 1 Ar s 4 0.452565 1 Ar s 23798 2 0.398282 1 Ar s 23799 23800 Vector 7 Occ=2.000000D+00 E=-4.509079D-01 23801 MO Center= 4.1D-17, 5.1D-17, -7.3D-17, r^2= 9.3D-01 23802 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23803 ----- ------------ --------------- ----- ------------ --------------- 23804 8 0.656599 1 Ar px 10 -0.371660 1 Ar pz 23805 9 0.312870 1 Ar py 11 0.266828 1 Ar px 23806 5 -0.256601 1 Ar px 13 -0.151035 1 Ar pz 23807 23808 Vector 8 Occ=2.000000D+00 E=-4.509079D-01 23809 MO Center= 1.9D-17, -1.4D-17, 1.7D-16, r^2= 9.3D-01 23810 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23811 ----- ------------ --------------- ----- ------------ --------------- 23812 10 0.726442 1 Ar pz 8 0.352465 1 Ar px 23813 13 0.295211 1 Ar pz 7 -0.283896 1 Ar pz 23814 23815 Vector 9 Occ=2.000000D+00 E=-4.509079D-01 23816 MO Center= 8.8D-18, -3.9D-16, 4.5D-18, r^2= 9.3D-01 23817 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23818 ----- ------------ --------------- ----- ------------ --------------- 23819 9 0.744353 1 Ar py 8 -0.334346 1 Ar px 23820 12 0.302489 1 Ar py 6 -0.290895 1 Ar py 23821 23822 Vector 10 Occ=0.000000D+00 E= 4.128956D-01 23823 MO Center= -5.2D-16, -1.2D-15, 1.0D-16, r^2= 2.5D+00 23824 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23825 ----- ------------ --------------- ----- ------------ --------------- 23826 12 1.107705 1 Ar py 9 -0.970259 1 Ar py 23827 11 0.479292 1 Ar px 8 -0.419821 1 Ar px 23828 6 0.271852 1 Ar py 23829 23830 Vector 11 Occ=0.000000D+00 E= 4.128956D-01 23831 MO Center= -2.0D-15, 8.3D-16, -4.5D-17, r^2= 2.5D+00 23832 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23833 ----- ------------ --------------- ----- ------------ --------------- 23834 11 1.112952 1 Ar px 8 -0.974855 1 Ar px 23835 12 -0.479465 1 Ar py 9 0.419972 1 Ar py 23836 5 0.273140 1 Ar px 23837 23838 Vector 12 Occ=0.000000D+00 E= 4.128956D-01 23839 MO Center= -1.0D-16, -6.2D-17, -6.1D-16, r^2= 2.5D+00 23840 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23841 ----- ------------ --------------- ----- ------------ --------------- 23842 13 1.206769 1 Ar pz 10 -1.057031 1 Ar pz 23843 7 0.296165 1 Ar pz 23844 23845 Vector 13 Occ=0.000000D+00 E= 5.104826D-01 23846 MO Center= 2.7D-15, 5.1D-16, 5.9D-16, r^2= 1.7D+00 23847 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23848 ----- ------------ --------------- ----- ------------ --------------- 23849 4 1.958989 1 Ar s 3 -1.324345 1 Ar s 23850 14 -0.260257 1 Ar dxx 17 -0.260257 1 Ar dyy 23851 19 -0.260257 1 Ar dzz 23852 23853 Vector 14 Occ=0.000000D+00 E= 8.948837D-01 23854 MO Center= 5.1D-18, -6.9D-17, 2.1D-18, r^2= 5.8D-01 23855 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23856 ----- ------------ --------------- ----- ------------ --------------- 23857 14 0.915256 1 Ar dxx 17 -0.792477 1 Ar dyy 23858 16 -0.154966 1 Ar dxz 23859 23860 Vector 15 Occ=0.000000D+00 E= 8.948837D-01 23861 MO Center= 8.3D-17, -4.2D-17, 1.4D-16, r^2= 5.8D-01 23862 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23863 ----- ------------ --------------- ----- ------------ --------------- 23864 19 0.989375 1 Ar dzz 17 -0.596985 1 Ar dyy 23865 14 -0.392390 1 Ar dxx 23866 23867 Vector 16 Occ=0.000000D+00 E= 8.948837D-01 23868 MO Center= -3.6D-17, -2.2D-16, 2.6D-16, r^2= 5.8D-01 23869 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23870 ----- ------------ --------------- ----- ------------ --------------- 23871 18 1.715566 1 Ar dyz 16 0.166575 1 Ar dxz 23872 23873 Vector 17 Occ=0.000000D+00 E= 8.948837D-01 23874 MO Center= 2.3D-16, 1.4D-17, -1.5D-16, r^2= 5.8D-01 23875 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23876 ----- ------------ --------------- ----- ------------ --------------- 23877 16 1.695307 1 Ar dxz 15 -0.247726 1 Ar dxy 23878 18 -0.191882 1 Ar dyz 23879 23880 Vector 18 Occ=0.000000D+00 E= 8.948837D-01 23881 MO Center= -1.7D-16, -1.2D-16, -2.0D-17, r^2= 5.8D-01 23882 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23883 ----- ------------ --------------- ----- ------------ --------------- 23884 15 1.707689 1 Ar dxy 16 0.252387 1 Ar dxz 23885 23886 Vector 19 Occ=0.000000D+00 E= 4.215836D+00 23887 MO Center= 1.1D-17, 9.8D-18, 3.3D-19, r^2= 6.5D-01 23888 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23889 ----- ------------ --------------- ----- ------------ --------------- 23890 3 3.829990 1 Ar s 14 -2.024434 1 Ar dxx 23891 17 -2.024434 1 Ar dyy 19 -2.024434 1 Ar dzz 23892 4 0.911479 1 Ar s 2 0.678499 1 Ar s 23893 1 -0.197165 1 Ar s 23894 23895 ----------------------- 23896 Performance information 23897 ----------------------- 23898 23899 Timer overhead = 5.00D-07 seconds/call 23900 23901 Nr. of calls CPU time (s) Wall time (s) GFlops 23902 --------------- ------------------- ------------------------------ ------------------- 23903Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 23904dft: 1-e 5 5 5 0.0 0.0 0.0 2.29E-4 2.29E-4 2.30E-4 4.60E-5 0.0 0.0 0.0 23905dft: gues 1 1 1 3.30E-2 3.32E-2 3.40E-2 3.36E-2 3.36E-2 3.36E-2 3.36E-2 0.0 0.0 0.0 23906dft: xc 5 5 5 0.15 0.15 0.15 0.15 0.15 0.15 3.02E-2 0.0 0.0 0.0 23907dft:xcrho 30 47 60 1.70E-2 1.75E-2 1.90E-2 1.34E-2 1.46E-2 1.54E-2 2.57E-4 0.0 0.0 0.0 23908dft:tabcd 30 47 60 1.80E-2 2.00E-2 2.30E-2 1.87E-2 1.98E-2 2.09E-2 3.48E-4 0.0 0.0 0.0 23909dft:ebf 30 47 60 1.30E-2 1.47E-2 1.70E-2 1.72E-2 1.85E-2 2.12E-2 3.53E-4 0.0 0.0 0.0 23910dft:excf 30 47 60 2.00E-2 2.35E-2 2.70E-2 2.50E-2 2.55E-2 2.62E-2 4.37E-4 0.0 0.0 0.0 23911dft:diag 6 6 6 0.0 0.0 0.0 4.03E-4 4.04E-4 4.05E-4 6.75E-5 0.0 0.0 0.0 23912dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.80E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 23913dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 5.04E-4 5.04E-4 5.05E-4 1.01E-4 0.0 0.0 0.0 23914dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.77E-3 1.77E-3 1.77E-3 3.54E-4 0.0 0.0 0.0 23915dft:fockb 5 5 5 0.15 0.15 0.15 0.15 0.15 0.15 3.03E-2 0.0 0.0 0.0 23916dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.09E-3 1.13E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 23917dft:scfen 1 1 1 1.00E-3 3.75E-3 5.00E-3 4.57E-3 4.57E-3 4.57E-3 4.57E-3 0.0 0.0 0.0 23918dft:scf 1 1 1 0.18 0.19 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 23919dft:total 1 1 1 0.19 0.20 0.21 0.21 0.21 0.21 0.21 0.0 0.0 0.0 23920 23921 The average no. of pstat calls per process was 2.69D+02 23922 with a timing overhead of 1.34D-04s 23923 23924 23925 Task times cpu: 0.2s wall: 0.2s 23926 23927 23928 NWChem Input Module 23929 ------------------- 23930 23931 23932 23933 NWChem DFT Module 23934 ----------------- 23935 23936 23937 23938 23939 Summary of "ao basis" -> "ao basis" (cartesian) 23940 ------------------------------------------------------------------------------ 23941 Tag Description Shells Functions and Types 23942 ---------------- ------------------------------ ------ --------------------- 23943 Ar user specified 8 19 4s3p1d 23944 23945 23946 Caching 1-el integrals 23947 23948 General Information 23949 ------------------- 23950 SCF calculation type: DFT 23951 Wavefunction type: closed shell. 23952 No. of atoms : 1 23953 No. of electrons : 18 23954 Alpha electrons : 9 23955 Beta electrons : 9 23956 Charge : 0 23957 Spin multiplicity: 1 23958 Use of symmetry is: off; symmetry adaption is: off 23959 Maximum number of iterations: 30 23960 AO basis - number of functions: 19 23961 number of shells: 8 23962 Convergence on energy requested: 1.00D-06 23963 Convergence on density requested: 1.00D-05 23964 Convergence on gradient requested: 5.00D-04 23965 23966 XC Information 23967 -------------- 23968 Slater Exchange Functional 1.000 local 23969 VWN V Correlation Functional 1.000 local 23970 23971 Grid Information 23972 ---------------- 23973 Grid used for XC integration: medium 23974 Radial quadrature: Mura-Knowles 23975 Angular quadrature: Lebedev. 23976 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 23977 --- ---------- --------- --------- --------- 23978 Ar 1.00 88 4.0 590 23979 Grid pruning is: on 23980 Number of quadrature shells: 88 23981 Spatial weights used: Erf1 23982 23983 Convergence Information 23984 ----------------------- 23985 Convergence aids based upon iterative change in 23986 total energy or number of iterations. 23987 Levelshifting, if invoked, occurs when the 23988 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 23989 DIIS, if invoked, will attempt to extrapolate 23990 using up to (NFOCK): 10 stored Fock matrices. 23991 23992 Damping( 0%) Levelshifting(0.5) DIIS 23993 --------------- ------------------- --------------- 23994 dE on: start ASAP start 23995 dE off: 2 iters 30 iters 30 iters 23996 23997 23998 Screening Tolerance Information 23999 ------------------------------- 24000 Density screening/tol_rho: 1.00D-10 24001 AO Gaussian exp screening on grid/accAOfunc: 14 24002 CD Gaussian exp screening on grid/accCDfunc: 20 24003 XC Gaussian exp screening on grid/accXCfunc: 20 24004 Schwarz screening/accCoul: 1.00D-08 24005 24006 ================================== 24007 === Current Density Functional === 24008 ================================== 24009 24010 0.20000000 Hartree-Fock Exchange 24011 1.00000000 B3PW91 (unpublished analog of B3LYP) 24012 24013 Superposition of Atomic Density Guess 24014 ------------------------------------- 24015 24016 Sum of atomic energies: -526.71772032 24017 24018 Non-variational initial energy 24019 ------------------------------ 24020 24021 Total energy = -526.717720 24022 1-e energy = -727.986939 24023 2-e energy = 201.269218 24024 HOMO = -0.592639 24025 LUMO = 0.610043 24026 24027 Time after variat. SCF: 13.8 24028 Time prior to 1st pass: 13.8 24029 24030 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 24031 Record size in doubles = 12289 No. of grid_pts per rec = 3070 24032 Max. records in memory = 6 Max. recs in file = 253312716 24033 24034 24035 Memory utilization after 1st SCF pass: 24036 Heap Space remaining (MW): 13.03 13031073 24037 Stack Space remaining (MW): 13.11 13107002 24038 24039 convergence iter energy DeltaE RMS-Dens Diis-err time 24040 ---------------- ----- ----------------- --------- --------- --------- ------ 24041 d= 0,ls=0.0,diis 1 -527.4268581145 -5.27D+02 5.84D-03 1.24D-01 13.8 24042 d= 0,ls=0.0,diis 2 -527.4290505076 -2.19D-03 2.59D-03 8.10D-04 13.8 24043 d= 0,ls=0.0,diis 3 -527.4291184968 -6.80D-05 1.03D-03 4.21D-04 13.9 24044 d= 0,ls=0.0,diis 4 -527.4291704302 -5.19D-05 1.87D-05 1.32D-07 13.9 24045 d= 0,ls=0.0,diis 5 -527.4291704474 -1.72D-08 3.33D-07 4.33D-11 13.9 24046 24047 24048 Total DFT energy = -527.429170447369 24049 One electron energy = -728.236309445814 24050 Coulomb energy = 231.619972181404 24051 Exchange-Corr. energy = -30.812833182960 24052 Nuclear repulsion energy = 0.000000000000 24053 24054 Numeric. integr. density = 18.000000112694 24055 24056 Total iterative time = 0.2s 24057 24058 24059 24060 DFT Final Molecular Orbital Analysis 24061 ------------------------------------ 24062 24063 Vector 1 Occ=2.000000D+00 E=-1.150896D+02 24064 MO Center= 1.2D-18, -3.2D-18, -5.0D-18, r^2= 2.8D-03 24065 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24066 ----- ------------ --------------- ----- ------------ --------------- 24067 1 0.996235 1 Ar s 24068 24069 Vector 2 Occ=2.000000D+00 E=-1.113782D+01 24070 MO Center= 7.7D-17, -2.4D-17, 1.6D-16, r^2= 5.7D-02 24071 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24072 ----- ------------ --------------- ----- ------------ --------------- 24073 2 1.046430 1 Ar s 1 -0.311577 1 Ar s 24074 24075 Vector 3 Occ=2.000000D+00 E=-8.689736D+00 24076 MO Center= -3.5D-18, 6.5D-18, -1.0D-17, r^2= 5.0D-02 24077 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24078 ----- ------------ --------------- ----- ------------ --------------- 24079 5 0.864839 1 Ar px 7 -0.399832 1 Ar pz 24080 6 -0.289524 1 Ar py 24081 24082 Vector 4 Occ=2.000000D+00 E=-8.689736D+00 24083 MO Center= 1.4D-17, 1.0D-16, -8.6D-17, r^2= 5.0D-02 24084 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24085 ----- ------------ --------------- ----- ------------ --------------- 24086 6 0.721201 1 Ar py 7 -0.682646 1 Ar pz 24087 24088 Vector 5 Occ=2.000000D+00 E=-8.689736D+00 24089 MO Center= -4.7D-17, -6.0D-17, -2.6D-17, r^2= 5.0D-02 24090 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24091 ----- ------------ --------------- ----- ------------ --------------- 24092 6 0.622641 1 Ar py 7 0.604786 1 Ar pz 24093 5 0.488047 1 Ar px 24094 24095 Vector 6 Occ=2.000000D+00 E=-9.715154D-01 24096 MO Center= 7.6D-17, 1.4D-16, -1.7D-16, r^2= 6.5D-01 24097 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24098 ----- ------------ --------------- ----- ------------ --------------- 24099 3 0.645099 1 Ar s 4 0.452675 1 Ar s 24100 2 0.397908 1 Ar s 24101 24102 Vector 7 Occ=2.000000D+00 E=-4.299609D-01 24103 MO Center= -3.9D-17, 4.3D-17, -1.2D-16, r^2= 9.3D-01 24104 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24105 ----- ------------ --------------- ----- ------------ --------------- 24106 9 0.804852 1 Ar py 12 0.326323 1 Ar py 24107 6 -0.314404 1 Ar py 24108 24109 Vector 8 Occ=2.000000D+00 E=-4.299609D-01 24110 MO Center= -2.2D-16, -4.7D-17, 1.4D-16, r^2= 9.3D-01 24111 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24112 ----- ------------ --------------- ----- ------------ --------------- 24113 10 0.723045 1 Ar pz 8 -0.362183 1 Ar px 24114 13 0.293155 1 Ar pz 7 -0.282448 1 Ar pz 24115 24116 Vector 9 Occ=2.000000D+00 E=-4.299609D-01 24117 MO Center= 1.2D-16, -1.1D-16, 1.4D-16, r^2= 9.3D-01 24118 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24119 ----- ------------ --------------- ----- ------------ --------------- 24120 8 0.722119 1 Ar px 10 0.374576 1 Ar pz 24121 11 0.292779 1 Ar px 5 -0.282086 1 Ar px 24122 13 0.151870 1 Ar pz 24123 24124 Vector 10 Occ=0.000000D+00 E= 4.355038D-01 24125 MO Center= -4.1D-16, -1.6D-15, -4.5D-16, r^2= 2.5D+00 24126 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24127 ----- ------------ --------------- ----- ------------ --------------- 24128 12 1.150257 1 Ar py 9 -1.007043 1 Ar py 24129 13 0.306248 1 Ar pz 6 0.282051 1 Ar py 24130 10 -0.268119 1 Ar pz 11 0.229097 1 Ar px 24131 8 -0.200573 1 Ar px 24132 24133 Vector 11 Occ=0.000000D+00 E= 4.355038D-01 24134 MO Center= -1.8D-15, 1.6D-15, -4.5D-15, r^2= 2.5D+00 24135 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24136 ----- ------------ --------------- ----- ------------ --------------- 24137 13 1.065875 1 Ar pz 10 -0.933168 1 Ar pz 24138 11 0.441674 1 Ar px 8 -0.386683 1 Ar px 24139 12 -0.371750 1 Ar py 9 0.325465 1 Ar py 24140 7 0.261360 1 Ar pz 24141 24142 Vector 12 Occ=0.000000D+00 E= 4.355038D-01 24143 MO Center= -4.0D-16, -2.4D-17, 1.8D-16, r^2= 2.5D+00 24144 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24145 ----- ------------ --------------- ----- ------------ --------------- 24146 11 1.105352 1 Ar px 8 -0.967729 1 Ar px 24147 13 -0.489373 1 Ar pz 10 0.428443 1 Ar pz 24148 5 0.271040 1 Ar px 24149 24150 Vector 13 Occ=0.000000D+00 E= 5.338789D-01 24151 MO Center= 2.4D-15, -3.3D-17, 4.3D-15, r^2= 1.7D+00 24152 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24153 ----- ------------ --------------- ----- ------------ --------------- 24154 4 1.958964 1 Ar s 3 -1.324022 1 Ar s 24155 14 -0.260546 1 Ar dxx 17 -0.260546 1 Ar dyy 24156 19 -0.260546 1 Ar dzz 24157 24158 Vector 14 Occ=0.000000D+00 E= 9.153690D-01 24159 MO Center= 4.9D-17, 4.0D-16, 1.6D-16, r^2= 5.8D-01 24160 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24161 ----- ------------ --------------- ----- ------------ --------------- 24162 17 0.901647 1 Ar dyy 19 -0.808459 1 Ar dzz 24163 15 0.204590 1 Ar dxy 24164 24165 Vector 15 Occ=0.000000D+00 E= 9.153690D-01 24166 MO Center= 2.3D-17, -2.2D-16, 9.4D-17, r^2= 5.8D-01 24167 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24168 ----- ------------ --------------- ----- ------------ --------------- 24169 14 0.991689 1 Ar dxx 19 -0.565735 1 Ar dzz 24170 17 -0.425954 1 Ar dyy 15 0.150797 1 Ar dxy 24171 24172 Vector 16 Occ=0.000000D+00 E= 9.153690D-01 24173 MO Center= -4.6D-17, -1.8D-17, -3.2D-17, r^2= 5.8D-01 24174 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24175 ----- ------------ --------------- ----- ------------ --------------- 24176 15 1.434199 1 Ar dxy 18 0.719325 1 Ar dyz 24177 16 0.589711 1 Ar dxz 19 0.160859 1 Ar dzz 24178 24179 Vector 17 Occ=0.000000D+00 E= 9.153690D-01 24180 MO Center= -9.0D-18, 1.0D-16, 3.4D-17, r^2= 5.8D-01 24181 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24182 ----- ------------ --------------- ----- ------------ --------------- 24183 18 1.503956 1 Ar dyz 15 -0.832873 1 Ar dxy 24184 16 0.207126 1 Ar dxz 24185 24186 Vector 18 Occ=0.000000D+00 E= 9.153690D-01 24187 MO Center= 1.7D-16, -6.6D-17, 7.9D-17, r^2= 5.8D-01 24188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24189 ----- ------------ --------------- ----- ------------ --------------- 24190 16 1.613367 1 Ar dxz 18 -0.460509 1 Ar dyz 24191 15 -0.429884 1 Ar dxy 24192 24193 Vector 19 Occ=0.000000D+00 E= 4.239268D+00 24194 MO Center= -1.4D-17, 3.1D-17, 8.2D-18, r^2= 6.5D-01 24195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24196 ----- ------------ --------------- ----- ------------ --------------- 24197 3 3.830578 1 Ar s 14 -2.024394 1 Ar dxx 24198 17 -2.024394 1 Ar dyy 19 -2.024394 1 Ar dzz 24199 4 0.911479 1 Ar s 2 0.678801 1 Ar s 24200 1 -0.197287 1 Ar s 24201 24202 ----------------------- 24203 Performance information 24204 ----------------------- 24205 24206 Timer overhead = 5.00D-07 seconds/call 24207 24208 Nr. of calls CPU time (s) Wall time (s) GFlops 24209 --------------- ------------------- ------------------------------ ------------------- 24210Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 24211dft: 1-e 5 5 5 0.0 0.0 0.0 2.27E-4 2.28E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 24212dft: gues 1 1 1 3.20E-2 3.25E-2 3.30E-2 3.37E-2 3.37E-2 3.37E-2 3.37E-2 0.0 0.0 0.0 24213dft: xc 5 5 5 0.15 0.15 0.15 0.15 0.15 0.15 3.06E-2 0.0 0.0 0.0 24214dft:xcrho 40 47 55 1.30E-2 1.50E-2 1.80E-2 1.35E-2 1.46E-2 1.52E-2 2.76E-4 0.0 0.0 0.0 24215dft:tabcd 40 47 55 2.20E-2 2.37E-2 2.60E-2 1.94E-2 2.00E-2 2.08E-2 3.79E-4 0.0 0.0 0.0 24216dft:ebf 40 47 55 1.60E-2 1.77E-2 2.20E-2 1.68E-2 1.86E-2 2.15E-2 3.90E-4 0.0 0.0 0.0 24217dft:excf 40 47 55 2.30E-2 2.47E-2 2.80E-2 2.65E-2 2.78E-2 2.87E-2 5.23E-4 0.0 0.0 0.0 24218dft:diag 6 6 6 1.00E-3 1.75E-3 2.00E-3 4.14E-4 4.15E-4 4.16E-4 6.93E-5 0.0 0.0 0.0 24219dft:vcoul 5 5 5 0.0 0.0 0.0 3.77E-5 3.89E-5 4.05E-5 8.11E-6 0.0 0.0 0.0 24220dft:bld12 5 5 5 0.0 0.0 0.0 4.98E-4 4.99E-4 5.00E-4 1.00E-4 0.0 0.0 0.0 24221dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 1.77E-3 1.77E-3 1.77E-3 3.54E-4 0.0 0.0 0.0 24222dft:fockb 5 5 5 0.15 0.15 0.15 0.15 0.15 0.15 3.07E-2 0.0 0.0 0.0 24223dft:dgemm 41 41 41 0.0 0.0 0.0 1.09E-3 1.13E-3 1.15E-3 2.79E-5 0.0 0.0 0.0 24224dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 4.68E-3 4.68E-3 4.68E-3 4.68E-3 0.0 0.0 0.0 24225dft:scf 1 1 1 0.19 0.19 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 24226dft:total 1 1 1 0.20 0.20 0.21 0.21 0.21 0.21 0.21 0.0 0.0 0.0 24227 24228 The average no. of pstat calls per process was 2.69D+02 24229 with a timing overhead of 1.34D-04s 24230 24231 24232 Task times cpu: 0.2s wall: 0.2s 24233 24234 24235 NWChem Input Module 24236 ------------------- 24237 24238 24239 24240 NWChem DFT Module 24241 ----------------- 24242 24243 24244 24245 24246 Summary of "ao basis" -> "ao basis" (cartesian) 24247 ------------------------------------------------------------------------------ 24248 Tag Description Shells Functions and Types 24249 ---------------- ------------------------------ ------ --------------------- 24250 Ar user specified 8 19 4s3p1d 24251 24252 24253 Caching 1-el integrals 24254 24255 General Information 24256 ------------------- 24257 SCF calculation type: DFT 24258 Wavefunction type: closed shell. 24259 No. of atoms : 1 24260 No. of electrons : 18 24261 Alpha electrons : 9 24262 Beta electrons : 9 24263 Charge : 0 24264 Spin multiplicity: 1 24265 Use of symmetry is: off; symmetry adaption is: off 24266 Maximum number of iterations: 30 24267 AO basis - number of functions: 19 24268 number of shells: 8 24269 Convergence on energy requested: 1.00D-06 24270 Convergence on density requested: 1.00D-05 24271 Convergence on gradient requested: 5.00D-04 24272 24273 XC Information 24274 -------------- 24275 Slater Exchange Functional 1.000 local 24276 VWN V Correlation Functional 1.000 local 24277 24278 Grid Information 24279 ---------------- 24280 Grid used for XC integration: medium 24281 Radial quadrature: Mura-Knowles 24282 Angular quadrature: Lebedev. 24283 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 24284 --- ---------- --------- --------- --------- 24285 Ar 1.00 88 4.0 590 24286 Grid pruning is: on 24287 Number of quadrature shells: 88 24288 Spatial weights used: Erf1 24289 24290 Convergence Information 24291 ----------------------- 24292 Convergence aids based upon iterative change in 24293 total energy or number of iterations. 24294 Levelshifting, if invoked, occurs when the 24295 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 24296 DIIS, if invoked, will attempt to extrapolate 24297 using up to (NFOCK): 10 stored Fock matrices. 24298 24299 Damping( 0%) Levelshifting(0.5) DIIS 24300 --------------- ------------------- --------------- 24301 dE on: start ASAP start 24302 dE off: 2 iters 30 iters 30 iters 24303 24304 24305 Screening Tolerance Information 24306 ------------------------------- 24307 Density screening/tol_rho: 1.00D-10 24308 AO Gaussian exp screening on grid/accAOfunc: 14 24309 CD Gaussian exp screening on grid/accCDfunc: 20 24310 XC Gaussian exp screening on grid/accXCfunc: 20 24311 Schwarz screening/accCoul: 1.00D-08 24312 24313 ================================== 24314 === Current Density Functional === 24315 ================================== 24316 24317 0.19430000 Hartree-Fock Exchange 24318 1.00000000 B97 (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) 24319 24320 Superposition of Atomic Density Guess 24321 ------------------------------------- 24322 24323 Sum of atomic energies: -526.71772032 24324 24325 Non-variational initial energy 24326 ------------------------------ 24327 24328 Total energy = -526.717720 24329 1-e energy = -727.986939 24330 2-e energy = 201.269218 24331 HOMO = -0.592639 24332 LUMO = 0.610043 24333 24334 Time after variat. SCF: 14.0 24335 Time prior to 1st pass: 14.0 24336 24337 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 24338 Record size in doubles = 12289 No. of grid_pts per rec = 3070 24339 Max. records in memory = 6 Max. recs in file = 253312716 24340 24341 24342 Memory utilization after 1st SCF pass: 24343 Heap Space remaining (MW): 13.03 13031073 24344 Stack Space remaining (MW): 13.11 13107002 24345 24346 convergence iter energy DeltaE RMS-Dens Diis-err time 24347 ---------------- ----- ----------------- --------- --------- --------- ------ 24348 d= 0,ls=0.0,diis 1 -527.3999687226 -5.27D+02 5.36D-03 1.13D-01 14.0 24349 d= 0,ls=0.0,diis 2 -527.4019368091 -1.97D-03 2.31D-03 6.41D-04 14.1 24350 d= 0,ls=0.0,diis 3 -527.4019882997 -5.15D-05 9.39D-04 3.48D-04 14.1 24351 d= 0,ls=0.0,diis 4 -527.4020315815 -4.33D-05 1.70D-05 1.08D-07 14.1 24352 d= 0,ls=0.0,diis 5 -527.4020315960 -1.45D-08 2.97D-07 3.28D-11 14.1 24353 24354 24355 Total DFT energy = -527.402031595956 24356 One electron energy = -728.209218304329 24357 Coulomb energy = 231.591534106583 24358 Exchange-Corr. energy = -30.784347398209 24359 Nuclear repulsion energy = 0.000000000000 24360 24361 Numeric. integr. density = 18.000000113505 24362 24363 Total iterative time = 0.1s 24364 24365 24366 24367 DFT Final Molecular Orbital Analysis 24368 ------------------------------------ 24369 24370 Vector 1 Occ=2.000000D+00 E=-1.150453D+02 24371 MO Center= -3.2D-19, 1.3D-18, 1.4D-18, r^2= 2.8D-03 24372 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24373 ----- ------------ --------------- ----- ------------ --------------- 24374 1 0.996236 1 Ar s 24375 24376 Vector 2 Occ=2.000000D+00 E=-1.113366D+01 24377 MO Center= -3.3D-17, 1.3D-17, -1.1D-16, r^2= 5.7D-02 24378 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24379 ----- ------------ --------------- ----- ------------ --------------- 24380 2 1.046802 1 Ar s 1 -0.311696 1 Ar s 24381 24382 Vector 3 Occ=2.000000D+00 E=-8.683029D+00 24383 MO Center= 1.4D-17, 4.0D-17, 8.6D-17, r^2= 5.0D-02 24384 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24385 ----- ------------ --------------- ----- ------------ --------------- 24386 5 0.823584 1 Ar px 7 0.558687 1 Ar pz 24387 24388 Vector 4 Occ=2.000000D+00 E=-8.683029D+00 24389 MO Center= -2.5D-17, 1.0D-17, -8.4D-18, r^2= 5.0D-02 24390 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24391 ----- ------------ --------------- ----- ------------ --------------- 24392 7 0.823644 1 Ar pz 5 -0.559527 1 Ar px 24393 24394 Vector 5 Occ=2.000000D+00 E=-8.683029D+00 24395 MO Center= -1.5D-17, 3.6D-18, 1.5D-17, r^2= 5.0D-02 24396 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24397 ----- ------------ --------------- ----- ------------ --------------- 24398 6 0.995039 1 Ar py 24399 24400 Vector 6 Occ=2.000000D+00 E=-9.654551D-01 24401 MO Center= -1.5D-17, -1.0D-17, 1.3D-16, r^2= 6.5D-01 24402 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24403 ----- ------------ --------------- ----- ------------ --------------- 24404 3 0.645218 1 Ar s 4 0.451218 1 Ar s 24405 2 0.397458 1 Ar s 24406 24407 Vector 7 Occ=2.000000D+00 E=-4.242078D-01 24408 MO Center= 3.8D-17, 2.2D-16, -8.6D-17, r^2= 9.3D-01 24409 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24410 ----- ------------ --------------- ----- ------------ --------------- 24411 9 0.671838 1 Ar py 8 0.426874 1 Ar px 24412 12 0.273726 1 Ar py 6 -0.262433 1 Ar py 24413 10 -0.180697 1 Ar pz 11 0.173921 1 Ar px 24414 5 -0.166745 1 Ar px 24415 24416 Vector 8 Occ=2.000000D+00 E=-4.242078D-01 24417 MO Center= 1.9D-17, 1.1D-17, -1.5D-16, r^2= 9.3D-01 24418 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24419 ----- ------------ --------------- ----- ------------ --------------- 24420 8 0.679774 1 Ar px 9 -0.447900 1 Ar py 24421 11 0.276960 1 Ar px 5 -0.265533 1 Ar px 24422 12 -0.182488 1 Ar py 6 0.174958 1 Ar py 24423 24424 Vector 9 Occ=2.000000D+00 E=-4.242078D-01 24425 MO Center= 1.6D-17, -9.9D-17, -4.7D-17, r^2= 9.3D-01 24426 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24427 ----- ------------ --------------- ----- ------------ --------------- 24428 10 0.793760 1 Ar pz 13 0.323401 1 Ar pz 24429 7 -0.310058 1 Ar pz 24430 24431 Vector 10 Occ=0.000000D+00 E= 4.350486D-01 24432 MO Center= -3.1D-16, -2.0D-17, 1.3D-15, r^2= 2.5D+00 24433 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24434 ----- ------------ --------------- ----- ------------ --------------- 24435 13 1.180151 1 Ar pz 10 -1.034281 1 Ar pz 24436 7 0.289668 1 Ar pz 11 -0.271132 1 Ar px 24437 8 0.237619 1 Ar px 24438 24439 Vector 11 Occ=0.000000D+00 E= 4.350486D-01 24440 MO Center= 2.0D-16, -7.2D-16, -5.4D-17, r^2= 2.5D+00 24441 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24442 ----- ------------ --------------- ----- ------------ --------------- 24443 12 1.177281 1 Ar py 9 -1.031766 1 Ar py 24444 6 0.288964 1 Ar py 11 -0.286798 1 Ar px 24445 8 0.251348 1 Ar px 24446 24447 Vector 12 Occ=0.000000D+00 E= 4.350486D-01 24448 MO Center= -1.8D-15, -3.5D-16, -3.9D-16, r^2= 2.5D+00 24449 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24450 ----- ------------ --------------- ----- ------------ --------------- 24451 11 1.145777 1 Ar px 8 -1.004155 1 Ar px 24452 12 0.283333 1 Ar py 5 0.281231 1 Ar px 24453 13 0.274750 1 Ar pz 9 -0.248312 1 Ar py 24454 10 -0.240790 1 Ar pz 24455 24456 Vector 13 Occ=0.000000D+00 E= 5.383140D-01 24457 MO Center= 1.8D-15, 1.2D-15, -8.4D-16, r^2= 1.7D+00 24458 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24459 ----- ------------ --------------- ----- ------------ --------------- 24460 4 1.959050 1 Ar s 3 -1.324478 1 Ar s 24461 14 -0.260079 1 Ar dxx 17 -0.260079 1 Ar dyy 24462 19 -0.260079 1 Ar dzz 24463 24464 Vector 14 Occ=0.000000D+00 E= 9.171326D-01 24465 MO Center= -7.5D-18, 8.4D-17, 4.3D-17, r^2= 5.8D-01 24466 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24467 ----- ------------ --------------- ----- ------------ --------------- 24468 19 -0.874898 1 Ar dzz 17 0.849193 1 Ar dyy 24469 24470 Vector 15 Occ=0.000000D+00 E= 9.171326D-01 24471 MO Center= 2.1D-16, 2.4D-17, 1.6D-17, r^2= 5.8D-01 24472 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24473 ----- ------------ --------------- ----- ------------ --------------- 24474 14 0.995208 1 Ar dxx 17 -0.513359 1 Ar dyy 24475 19 -0.481849 1 Ar dzz 24476 24477 Vector 16 Occ=0.000000D+00 E= 9.171326D-01 24478 MO Center= 2.6D-17, -1.4D-16, -8.5D-17, r^2= 5.8D-01 24479 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24480 ----- ------------ --------------- ----- ------------ --------------- 24481 18 1.697490 1 Ar dyz 16 -0.248255 1 Ar dxz 24482 15 -0.171485 1 Ar dxy 24483 24484 Vector 17 Occ=0.000000D+00 E= 9.171326D-01 24485 MO Center= 1.6D-16, -1.6D-16, 1.2D-17, r^2= 5.8D-01 24486 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24487 ----- ------------ --------------- ----- ------------ --------------- 24488 15 1.716825 1 Ar dxy 18 0.189888 1 Ar dyz 24489 24490 Vector 18 Occ=0.000000D+00 E= 9.171326D-01 24491 MO Center= 5.3D-17, 1.2D-17, -7.0D-17, r^2= 5.8D-01 24492 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24493 ----- ------------ --------------- ----- ------------ --------------- 24494 16 1.711950 1 Ar dxz 18 0.237639 1 Ar dyz 24495 24496 Vector 19 Occ=0.000000D+00 E= 4.237645D+00 24497 MO Center= 6.4D-17, -9.0D-18, -1.6D-17, r^2= 6.5D-01 24498 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24499 ----- ------------ --------------- ----- ------------ --------------- 24500 3 3.830390 1 Ar s 14 -2.024448 1 Ar dxx 24501 17 -2.024448 1 Ar dyy 19 -2.024448 1 Ar dzz 24502 4 0.912016 1 Ar s 2 0.678490 1 Ar s 24503 1 -0.197170 1 Ar s 24504 24505 ----------------------- 24506 Performance information 24507 ----------------------- 24508 24509 Timer overhead = 4.00D-07 seconds/call 24510 24511 Nr. of calls CPU time (s) Wall time (s) GFlops 24512 --------------- ------------------- ------------------------------ ------------------- 24513Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 24514dft: 1-e 5 5 5 0.0 0.0 0.0 2.27E-4 2.28E-4 2.29E-4 4.58E-5 0.0 0.0 0.0 24515dft: gues 1 1 1 3.10E-2 3.27E-2 3.40E-2 3.40E-2 3.40E-2 3.41E-2 3.41E-2 0.0 0.0 0.0 24516dft: xc 5 5 5 0.14 0.14 0.15 0.15 0.15 0.15 2.94E-2 0.0 0.0 0.0 24517dft:xcrho 40 47 55 1.30E-2 1.47E-2 1.60E-2 1.35E-2 1.45E-2 1.51E-2 2.75E-4 0.0 0.0 0.0 24518dft:tabcd 40 47 55 1.80E-2 2.02E-2 2.20E-2 1.93E-2 1.99E-2 2.08E-2 3.77E-4 0.0 0.0 0.0 24519dft:ebf 40 47 55 1.50E-2 1.77E-2 2.00E-2 1.69E-2 1.86E-2 2.14E-2 3.89E-4 0.0 0.0 0.0 24520dft:excf 40 47 55 1.90E-2 2.12E-2 2.40E-2 2.13E-2 2.19E-2 2.25E-2 4.08E-4 0.0 0.0 0.0 24521dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 4.08E-4 4.09E-4 4.10E-4 6.83E-5 0.0 0.0 0.0 24522dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.70E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 24523dft:bld12 5 5 5 0.0 0.0 0.0 4.99E-4 4.99E-4 5.00E-4 9.99E-5 0.0 0.0 0.0 24524dft:diis 5 5 5 9.99E-4 9.99E-4 1.00E-3 1.76E-3 1.77E-3 1.77E-3 3.53E-4 0.0 0.0 0.0 24525dft:fockb 5 5 5 0.14 0.14 0.15 0.15 0.15 0.15 2.95E-2 0.0 0.0 0.0 24526dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 1.10E-3 1.13E-3 1.15E-3 2.80E-5 0.0 0.0 0.0 24527dft:scfen 1 1 1 2.00E-3 4.25E-3 5.00E-3 4.58E-3 4.58E-3 4.58E-3 4.58E-3 0.0 0.0 0.0 24528dft:scf 1 1 1 0.18 0.19 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 24529dft:total 1 1 1 0.20 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 24530 24531 The average no. of pstat calls per process was 2.69D+02 24532 with a timing overhead of 1.08D-04s 24533 24534 24535 Task times cpu: 0.2s wall: 0.2s 24536 24537 24538 NWChem Input Module 24539 ------------------- 24540 24541 24542 24543 NWChem DFT Module 24544 ----------------- 24545 24546 24547 24548 24549 Summary of "ao basis" -> "ao basis" (cartesian) 24550 ------------------------------------------------------------------------------ 24551 Tag Description Shells Functions and Types 24552 ---------------- ------------------------------ ------ --------------------- 24553 Ar user specified 8 19 4s3p1d 24554 24555 24556 Caching 1-el integrals 24557 24558 General Information 24559 ------------------- 24560 SCF calculation type: DFT 24561 Wavefunction type: closed shell. 24562 No. of atoms : 1 24563 No. of electrons : 18 24564 Alpha electrons : 9 24565 Beta electrons : 9 24566 Charge : 0 24567 Spin multiplicity: 1 24568 Use of symmetry is: off; symmetry adaption is: off 24569 Maximum number of iterations: 30 24570 AO basis - number of functions: 19 24571 number of shells: 8 24572 Convergence on energy requested: 1.00D-06 24573 Convergence on density requested: 1.00D-05 24574 Convergence on gradient requested: 5.00D-04 24575 24576 XC Information 24577 -------------- 24578 Slater Exchange Functional 1.000 local 24579 VWN V Correlation Functional 1.000 local 24580 24581 Grid Information 24582 ---------------- 24583 Grid used for XC integration: medium 24584 Radial quadrature: Mura-Knowles 24585 Angular quadrature: Lebedev. 24586 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 24587 --- ---------- --------- --------- --------- 24588 Ar 1.00 88 4.0 590 24589 Grid pruning is: on 24590 Number of quadrature shells: 88 24591 Spatial weights used: Erf1 24592 24593 Convergence Information 24594 ----------------------- 24595 Convergence aids based upon iterative change in 24596 total energy or number of iterations. 24597 Levelshifting, if invoked, occurs when the 24598 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 24599 DIIS, if invoked, will attempt to extrapolate 24600 using up to (NFOCK): 10 stored Fock matrices. 24601 24602 Damping( 0%) Levelshifting(0.5) DIIS 24603 --------------- ------------------- --------------- 24604 dE on: start ASAP start 24605 dE off: 2 iters 30 iters 30 iters 24606 24607 24608 Screening Tolerance Information 24609 ------------------------------- 24610 Density screening/tol_rho: 1.00D-10 24611 AO Gaussian exp screening on grid/accAOfunc: 14 24612 CD Gaussian exp screening on grid/accCDfunc: 20 24613 XC Gaussian exp screening on grid/accXCfunc: 20 24614 Schwarz screening/accCoul: 1.00D-08 24615 24616 ================================== 24617 === Current Density Functional === 24618 ================================== 24619 24620 0.21000000 Hartree-Fock Exchange 24621 1.00000000 B97-1 (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) 24622 24623 Superposition of Atomic Density Guess 24624 ------------------------------------- 24625 24626 Sum of atomic energies: -526.71772032 24627 24628 Non-variational initial energy 24629 ------------------------------ 24630 24631 Total energy = -526.717720 24632 1-e energy = -727.986939 24633 2-e energy = 201.269218 24634 HOMO = -0.592639 24635 LUMO = 0.610043 24636 24637 Time after variat. SCF: 14.2 24638 Time prior to 1st pass: 14.2 24639 24640 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 24641 Record size in doubles = 12289 No. of grid_pts per rec = 3070 24642 Max. records in memory = 6 Max. recs in file = 253312716 24643 24644 24645 Memory utilization after 1st SCF pass: 24646 Heap Space remaining (MW): 13.03 13031073 24647 Stack Space remaining (MW): 13.11 13107002 24648 24649 convergence iter energy DeltaE RMS-Dens Diis-err time 24650 ---------------- ----- ----------------- --------- --------- --------- ------ 24651 d= 0,ls=0.0,diis 1 -527.4144446852 -5.27D+02 5.05D-03 1.08D-01 14.2 24652 d= 0,ls=0.0,diis 2 -527.4163524776 -1.91D-03 1.97D-03 4.79D-04 14.3 24653 d= 0,ls=0.0,diis 3 -527.4163917959 -3.93D-05 7.95D-04 2.50D-04 14.3 24654 d= 0,ls=0.0,diis 4 -527.4164228340 -3.10D-05 1.45D-05 8.01D-08 14.3 24655 d= 0,ls=0.0,diis 5 -527.4164228446 -1.06D-08 3.25D-07 3.79D-11 14.4 24656 24657 24658 Total DFT energy = -527.416422844574 24659 One electron energy = -728.183368632577 24660 Coulomb energy = 231.563866965479 24661 Exchange-Corr. energy = -30.796921177475 24662 Nuclear repulsion energy = 0.000000000000 24663 24664 Numeric. integr. density = 18.000000114036 24665 24666 Total iterative time = 0.2s 24667 24668 24669 24670 DFT Final Molecular Orbital Analysis 24671 ------------------------------------ 24672 24673 Vector 1 Occ=2.000000D+00 E=-1.151269D+02 24674 MO Center= 2.7D-18, -2.3D-18, -2.4D-18, r^2= 2.8D-03 24675 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24676 ----- ------------ --------------- ----- ------------ --------------- 24677 1 0.996257 1 Ar s 24678 24679 Vector 2 Occ=2.000000D+00 E=-1.115638D+01 24680 MO Center= 4.5D-17, 1.5D-17, 2.3D-16, r^2= 5.7D-02 24681 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24682 ----- ------------ --------------- ----- ------------ --------------- 24683 2 1.046889 1 Ar s 1 -0.311685 1 Ar s 24684 24685 Vector 3 Occ=2.000000D+00 E=-8.698433D+00 24686 MO Center= -4.3D-17, -8.4D-17, -8.9D-17, r^2= 5.0D-02 24687 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24688 ----- ------------ --------------- ----- ------------ --------------- 24689 6 0.624487 1 Ar py 7 0.616026 1 Ar pz 24690 5 0.471490 1 Ar px 24691 24692 Vector 4 Occ=2.000000D+00 E=-8.698433D+00 24693 MO Center= 1.0D-16, 2.2D-17, -1.0D-16, r^2= 5.0D-02 24694 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24695 ----- ------------ --------------- ----- ------------ --------------- 24696 7 0.746533 1 Ar pz 5 -0.592287 1 Ar px 24697 6 -0.289239 1 Ar py 24698 24699 Vector 5 Occ=2.000000D+00 E=-8.698433D+00 24700 MO Center= -1.9D-17, 5.5D-17, -2.0D-18, r^2= 5.0D-02 24701 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24702 ----- ------------ --------------- ----- ------------ --------------- 24703 6 0.719813 1 Ar py 5 -0.647046 1 Ar px 24704 7 -0.234469 1 Ar pz 24705 24706 Vector 6 Occ=2.000000D+00 E=-9.716277D-01 24707 MO Center= -2.2D-16, 3.5D-16, 1.5D-16, r^2= 6.5D-01 24708 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24709 ----- ------------ --------------- ----- ------------ --------------- 24710 3 0.645617 1 Ar s 4 0.451654 1 Ar s 24711 2 0.397471 1 Ar s 24712 24713 Vector 7 Occ=2.000000D+00 E=-4.274742D-01 24714 MO Center= -6.6D-17, -6.8D-17, -2.5D-16, r^2= 9.3D-01 24715 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24716 ----- ------------ --------------- ----- ------------ --------------- 24717 10 0.775700 1 Ar pz 13 0.317048 1 Ar pz 24718 7 -0.303077 1 Ar pz 9 0.251663 1 Ar py 24719 24720 Vector 8 Occ=2.000000D+00 E=-4.274742D-01 24721 MO Center= -2.0D-17, -9.0D-17, 1.9D-16, r^2= 9.3D-01 24722 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24723 ----- ------------ --------------- ----- ------------ --------------- 24724 9 0.770632 1 Ar py 12 0.314976 1 Ar py 24725 6 -0.301096 1 Ar py 10 -0.248908 1 Ar pz 24726 24727 Vector 9 Occ=2.000000D+00 E=-4.274742D-01 24728 MO Center= -1.5D-17, -1.4D-16, 9.1D-17, r^2= 9.3D-01 24729 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24730 ----- ------------ --------------- ----- ------------ --------------- 24731 8 0.809783 1 Ar px 11 0.330978 1 Ar px 24732 5 -0.316393 1 Ar px 24733 24734 Vector 10 Occ=0.000000D+00 E= 4.373824D-01 24735 MO Center= 1.3D-16, 3.2D-16, -8.1D-17, r^2= 2.5D+00 24736 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24737 ----- ------------ --------------- ----- ------------ --------------- 24738 12 1.202517 1 Ar py 9 -1.054588 1 Ar py 24739 6 0.295419 1 Ar py 24740 24741 Vector 11 Occ=0.000000D+00 E= 4.373824D-01 24742 MO Center= 1.1D-15, -4.6D-17, -3.0D-17, r^2= 2.5D+00 24743 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24744 ----- ------------ --------------- ----- ------------ --------------- 24745 11 1.208826 1 Ar px 8 -1.060121 1 Ar px 24746 5 0.296969 1 Ar px 24747 24748 Vector 12 Occ=0.000000D+00 E= 4.373824D-01 24749 MO Center= -8.2D-17, 3.5D-17, 3.9D-16, r^2= 2.5D+00 24750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24751 ----- ------------ --------------- ----- ------------ --------------- 24752 13 1.203402 1 Ar pz 10 -1.055365 1 Ar pz 24753 7 0.295637 1 Ar pz 24754 24755 Vector 13 Occ=0.000000D+00 E= 5.409006D-01 24756 MO Center= -9.3D-16, -3.1D-16, -3.1D-16, r^2= 1.7D+00 24757 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24758 ----- ------------ --------------- ----- ------------ --------------- 24759 4 1.959252 1 Ar s 3 -1.323442 1 Ar s 24760 14 -0.260679 1 Ar dxx 17 -0.260679 1 Ar dyy 24761 19 -0.260679 1 Ar dzz 24762 24763 Vector 14 Occ=0.000000D+00 E= 9.230228D-01 24764 MO Center= 2.0D-16, -4.4D-18, 1.1D-17, r^2= 5.8D-01 24765 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24766 ----- ------------ --------------- ----- ------------ --------------- 24767 16 1.618263 1 Ar dxz 15 0.529716 1 Ar dxy 24768 14 0.158336 1 Ar dxx 24769 24770 Vector 15 Occ=0.000000D+00 E= 9.230228D-01 24771 MO Center= -1.6D-16, -9.9D-17, -7.0D-17, r^2= 5.8D-01 24772 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24773 ----- ------------ --------------- ----- ------------ --------------- 24774 14 0.982375 1 Ar dxx 17 -0.544716 1 Ar dyy 24775 19 -0.437659 1 Ar dzz 16 -0.233544 1 Ar dxz 24776 15 -0.176280 1 Ar dxy 24777 24778 Vector 16 Occ=0.000000D+00 E= 9.230228D-01 24779 MO Center= -2.4D-17, -2.5D-16, 2.1D-17, r^2= 5.8D-01 24780 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24781 ----- ------------ --------------- ----- ------------ --------------- 24782 19 -0.878589 1 Ar dzz 17 0.808115 1 Ar dyy 24783 18 0.326082 1 Ar dyz 24784 24785 Vector 17 Occ=0.000000D+00 E= 9.230228D-01 24786 MO Center= -3.0D-17, -2.1D-16, -6.6D-17, r^2= 5.8D-01 24787 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24788 ----- ------------ --------------- ----- ------------ --------------- 24789 18 1.480588 1 Ar dyz 15 0.798528 1 Ar dxy 24790 17 -0.219803 1 Ar dyy 19 0.152027 1 Ar dzz 24791 24792 Vector 18 Occ=0.000000D+00 E= 9.230228D-01 24793 MO Center= -9.6D-17, 8.7D-17, 1.7D-18, r^2= 5.8D-01 24794 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24795 ----- ------------ --------------- ----- ------------ --------------- 24796 15 1.424817 1 Ar dxy 18 -0.820779 1 Ar dyz 24797 16 -0.543404 1 Ar dxz 24798 24799 Vector 19 Occ=0.000000D+00 E= 4.244394D+00 24800 MO Center= 1.8D-17, -1.8D-18, 5.3D-17, r^2= 6.5D-01 24801 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24802 ----- ------------ --------------- ----- ------------ --------------- 24803 3 3.830678 1 Ar s 14 -2.024371 1 Ar dxx 24804 17 -2.024371 1 Ar dyy 19 -2.024371 1 Ar dzz 24805 4 0.911367 1 Ar s 2 0.678351 1 Ar s 24806 1 -0.197126 1 Ar s 24807 24808 ----------------------- 24809 Performance information 24810 ----------------------- 24811 24812 Timer overhead = 5.00D-07 seconds/call 24813 24814 Nr. of calls CPU time (s) Wall time (s) GFlops 24815 --------------- ------------------- ------------------------------ ------------------- 24816Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 24817dft: 1-e 5 5 5 0.0 0.0 0.0 2.29E-4 2.30E-4 2.30E-4 4.60E-5 0.0 0.0 0.0 24818dft: gues 1 1 1 3.20E-2 3.30E-2 3.40E-2 3.36E-2 3.36E-2 3.36E-2 3.36E-2 0.0 0.0 0.0 24819dft: xc 5 5 5 0.15 0.15 0.15 0.15 0.15 0.15 3.05E-2 0.0 0.0 0.0 24820dft:xcrho 35 47 60 1.10E-2 1.30E-2 1.60E-2 1.42E-2 1.45E-2 1.50E-2 2.51E-4 0.0 0.0 0.0 24821dft:tabcd 35 47 60 1.90E-2 2.17E-2 2.60E-2 1.86E-2 2.00E-2 2.12E-2 3.54E-4 0.0 0.0 0.0 24822dft:ebf 35 47 60 1.70E-2 1.95E-2 2.10E-2 1.69E-2 1.88E-2 2.30E-2 3.84E-4 0.0 0.0 0.0 24823dft:excf 35 47 60 2.10E-2 2.25E-2 2.30E-2 2.07E-2 2.19E-2 2.30E-2 3.83E-4 0.0 0.0 0.0 24824dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 4.11E-4 4.13E-4 4.15E-4 6.92E-5 0.0 0.0 0.0 24825dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.70E-5 3.86E-5 7.72E-6 0.0 0.0 0.0 24826dft:bld12 5 5 5 0.0 0.0 0.0 5.03E-4 5.04E-4 5.04E-4 1.01E-4 0.0 0.0 0.0 24827dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 1.77E-3 1.77E-3 1.77E-3 3.55E-4 0.0 0.0 0.0 24828dft:fockb 5 5 5 0.15 0.15 0.15 0.15 0.15 0.15 3.06E-2 0.0 0.0 0.0 24829dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 1.10E-3 1.14E-3 1.16E-3 2.83E-5 0.0 0.0 0.0 24830dft:scfen 1 1 1 9.99E-4 3.25E-3 4.00E-3 4.58E-3 4.58E-3 4.58E-3 4.58E-3 0.0 0.0 0.0 24831dft:scf 1 1 1 0.19 0.19 0.19 0.20 0.20 0.20 0.20 0.0 0.0 0.0 24832dft:total 1 1 1 0.20 0.20 0.21 0.21 0.21 0.21 0.21 0.0 0.0 0.0 24833 24834 The average no. of pstat calls per process was 2.69D+02 24835 with a timing overhead of 1.34D-04s 24836 24837 24838 Task times cpu: 0.2s wall: 0.2s 24839 24840 24841 NWChem Input Module 24842 ------------------- 24843 24844 24845 24846 NWChem DFT Module 24847 ----------------- 24848 24849 24850 24851 24852 Summary of "ao basis" -> "ao basis" (cartesian) 24853 ------------------------------------------------------------------------------ 24854 Tag Description Shells Functions and Types 24855 ---------------- ------------------------------ ------ --------------------- 24856 Ar user specified 8 19 4s3p1d 24857 24858 24859 Caching 1-el integrals 24860 24861 General Information 24862 ------------------- 24863 SCF calculation type: DFT 24864 Wavefunction type: closed shell. 24865 No. of atoms : 1 24866 No. of electrons : 18 24867 Alpha electrons : 9 24868 Beta electrons : 9 24869 Charge : 0 24870 Spin multiplicity: 1 24871 Use of symmetry is: off; symmetry adaption is: off 24872 Maximum number of iterations: 30 24873 AO basis - number of functions: 19 24874 number of shells: 8 24875 Convergence on energy requested: 1.00D-06 24876 Convergence on density requested: 1.00D-05 24877 Convergence on gradient requested: 5.00D-04 24878 24879 XC Information 24880 -------------- 24881 Slater Exchange Functional 1.000 local 24882 VWN V Correlation Functional 1.000 local 24883 24884 Grid Information 24885 ---------------- 24886 Grid used for XC integration: medium 24887 Radial quadrature: Mura-Knowles 24888 Angular quadrature: Lebedev. 24889 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 24890 --- ---------- --------- --------- --------- 24891 Ar 1.00 88 4.0 590 24892 Grid pruning is: on 24893 Number of quadrature shells: 88 24894 Spatial weights used: Erf1 24895 24896 Convergence Information 24897 ----------------------- 24898 Convergence aids based upon iterative change in 24899 total energy or number of iterations. 24900 Levelshifting, if invoked, occurs when the 24901 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 24902 DIIS, if invoked, will attempt to extrapolate 24903 using up to (NFOCK): 10 stored Fock matrices. 24904 24905 Damping( 0%) Levelshifting(0.5) DIIS 24906 --------------- ------------------- --------------- 24907 dE on: start ASAP start 24908 dE off: 2 iters 30 iters 30 iters 24909 24910 24911 Screening Tolerance Information 24912 ------------------------------- 24913 Density screening/tol_rho: 1.00D-10 24914 AO Gaussian exp screening on grid/accAOfunc: 14 24915 CD Gaussian exp screening on grid/accCDfunc: 20 24916 XC Gaussian exp screening on grid/accXCfunc: 20 24917 Schwarz screening/accCoul: 1.00D-08 24918 24919 ================================== 24920 === Current Density Functional === 24921 ================================== 24922 24923 0.21000000 Hartree-Fock Exchange 24924 1.00000000 B97-2 (PJ Wilson, TJ Bradley, DJ Tozer, J.Chem.Phys. 115, 9233 (2001) doi:10.1063/1.1412605) 24925 24926 Superposition of Atomic Density Guess 24927 ------------------------------------- 24928 24929 Sum of atomic energies: -526.71772032 24930 24931 Non-variational initial energy 24932 ------------------------------ 24933 24934 Total energy = -526.717720 24935 1-e energy = -727.986939 24936 2-e energy = 201.269218 24937 HOMO = -0.592639 24938 LUMO = 0.610043 24939 24940 Time after variat. SCF: 14.4 24941 Time prior to 1st pass: 14.4 24942 24943 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 24944 Record size in doubles = 12289 No. of grid_pts per rec = 3070 24945 Max. records in memory = 6 Max. recs in file = 253312716 24946 24947 24948 Memory utilization after 1st SCF pass: 24949 Heap Space remaining (MW): 13.03 13031073 24950 Stack Space remaining (MW): 13.11 13107002 24951 24952 convergence iter energy DeltaE RMS-Dens Diis-err time 24953 ---------------- ----- ----------------- --------- --------- --------- ------ 24954 d= 0,ls=0.0,diis 1 -527.5135630964 -5.28D+02 6.73D-03 8.79D-02 14.4 24955 d= 0,ls=0.0,diis 2 -527.5152110461 -1.65D-03 3.92D-03 1.97D-03 14.5 24956 d= 0,ls=0.0,diis 3 -527.5153824026 -1.71D-04 1.49D-03 8.67D-04 14.5 24957 d= 0,ls=0.0,diis 4 -527.5154882595 -1.06D-04 2.05D-05 1.55D-07 14.5 24958 d= 0,ls=0.0,diis 5 -527.5154882795 -2.01D-08 3.45D-07 4.54D-11 14.6 24959 24960 24961 Total DFT energy = -527.515488279533 24962 One electron energy = -728.406247737853 24963 Coulomb energy = 231.806896947067 24964 Exchange-Corr. energy = -30.916137488747 24965 Nuclear repulsion energy = 0.000000000000 24966 24967 Numeric. integr. density = 18.000000110475 24968 24969 Total iterative time = 0.1s 24970 24971 24972 24973 DFT Final Molecular Orbital Analysis 24974 ------------------------------------ 24975 24976 Vector 1 Occ=2.000000D+00 E=-1.151189D+02 24977 MO Center= 6.7D-19, 2.6D-18, -4.1D-18, r^2= 2.8D-03 24978 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24979 ----- ------------ --------------- ----- ------------ --------------- 24980 1 0.996206 1 Ar s 24981 24982 Vector 2 Occ=2.000000D+00 E=-1.117681D+01 24983 MO Center= -1.0D-16, -5.9D-18, 1.8D-16, r^2= 5.7D-02 24984 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24985 ----- ------------ --------------- ----- ------------ --------------- 24986 2 1.047785 1 Ar s 1 -0.312086 1 Ar s 24987 24988 Vector 3 Occ=2.000000D+00 E=-8.723699D+00 24989 MO Center= -3.6D-17, 3.8D-18, -3.7D-17, r^2= 5.0D-02 24990 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24991 ----- ------------ --------------- ----- ------------ --------------- 24992 7 0.734006 1 Ar pz 5 0.670828 1 Ar px 24993 24994 Vector 4 Occ=2.000000D+00 E=-8.723699D+00 24995 MO Center= 1.2D-16, 4.6D-18, -9.3D-17, r^2= 5.0D-02 24996 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24997 ----- ------------ --------------- ----- ------------ --------------- 24998 5 0.731250 1 Ar px 7 -0.653006 1 Ar pz 24999 6 -0.177822 1 Ar py 25000 25001 Vector 5 Occ=2.000000D+00 E=-8.723699D+00 25002 MO Center= -5.5D-18, 2.7D-17, -1.2D-17, r^2= 5.0D-02 25003 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25004 ----- ------------ --------------- ----- ------------ --------------- 25005 6 0.978342 1 Ar py 7 -0.166082 1 Ar pz 25006 25007 Vector 6 Occ=2.000000D+00 E=-9.748317D-01 25008 MO Center= 3.4D-17, -2.3D-16, -3.0D-16, r^2= 6.5D-01 25009 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25010 ----- ------------ --------------- ----- ------------ --------------- 25011 3 0.643789 1 Ar s 4 0.448643 1 Ar s 25012 2 0.396069 1 Ar s 25013 25014 Vector 7 Occ=2.000000D+00 E=-4.299902D-01 25015 MO Center= 1.5D-16, 1.5D-16, -5.2D-17, r^2= 9.2D-01 25016 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25017 ----- ------------ --------------- ----- ------------ --------------- 25018 9 0.593031 1 Ar py 8 0.553886 1 Ar px 25019 12 0.237227 1 Ar py 6 -0.230697 1 Ar py 25020 11 0.221568 1 Ar px 5 -0.215469 1 Ar px 25021 25022 Vector 8 Occ=2.000000D+00 E=-4.299902D-01 25023 MO Center= -1.8D-17, -2.5D-18, 2.7D-16, r^2= 9.2D-01 25024 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25025 ----- ------------ --------------- ----- ------------ --------------- 25026 10 0.799785 1 Ar pz 13 0.319934 1 Ar pz 25027 7 -0.311127 1 Ar pz 9 0.180424 1 Ar py 25028 25029 Vector 9 Occ=2.000000D+00 E=-4.299902D-01 25030 MO Center= 9.4D-17, -6.5D-17, -1.5D-16, r^2= 9.2D-01 25031 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25032 ----- ------------ --------------- ----- ------------ --------------- 25033 8 0.604498 1 Ar px 9 -0.537047 1 Ar py 25034 11 0.241814 1 Ar px 5 -0.235158 1 Ar px 25035 12 -0.214832 1 Ar py 6 0.208918 1 Ar py 25036 25037 Vector 10 Occ=0.000000D+00 E= 4.429408D-01 25038 MO Center= 3.0D-18, -1.6D-16, 2.1D-17, r^2= 2.5D+00 25039 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25040 ----- ------------ --------------- ----- ------------ --------------- 25041 12 1.194787 1 Ar py 9 -1.043089 1 Ar py 25042 6 0.291102 1 Ar py 13 -0.209665 1 Ar pz 25043 10 0.183045 1 Ar pz 25044 25045 Vector 11 Occ=0.000000D+00 E= 4.429408D-01 25046 MO Center= -3.9D-16, -1.9D-16, -9.8D-16, r^2= 2.5D+00 25047 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25048 ----- ------------ --------------- ----- ------------ --------------- 25049 13 1.114567 1 Ar pz 10 -0.973055 1 Ar pz 25050 11 0.438213 1 Ar px 8 -0.382575 1 Ar px 25051 7 0.271557 1 Ar pz 12 0.192965 1 Ar py 25052 9 -0.168465 1 Ar py 25053 25054 Vector 12 Occ=0.000000D+00 E= 4.429408D-01 25055 MO Center= -7.9D-16, 7.3D-17, 3.9D-16, r^2= 2.5D+00 25056 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25057 ----- ------------ --------------- ----- ------------ --------------- 25058 11 1.131125 1 Ar px 8 -0.987510 1 Ar px 25059 13 -0.430473 1 Ar pz 10 0.375817 1 Ar pz 25060 5 0.275591 1 Ar px 25061 25062 Vector 13 Occ=0.000000D+00 E= 5.431493D-01 25063 MO Center= 1.2D-15, 3.5D-16, 5.2D-16, r^2= 1.7D+00 25064 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25065 ----- ------------ --------------- ----- ------------ --------------- 25066 4 1.960070 1 Ar s 3 -1.321412 1 Ar s 25067 14 -0.261358 1 Ar dxx 17 -0.261358 1 Ar dyy 25068 19 -0.261358 1 Ar dzz 25069 25070 Vector 14 Occ=0.000000D+00 E= 9.201204D-01 25071 MO Center= 1.6D-17, 6.3D-17, -1.3D-17, r^2= 5.8D-01 25072 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25073 ----- ------------ --------------- ----- ------------ --------------- 25074 17 0.935121 1 Ar dyy 19 -0.771479 1 Ar dzz 25075 14 -0.163642 1 Ar dxx 25076 25077 Vector 15 Occ=0.000000D+00 E= 9.201204D-01 25078 MO Center= -3.8D-17, -8.6D-17, 1.7D-18, r^2= 5.8D-01 25079 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25080 ----- ------------ --------------- ----- ------------ --------------- 25081 14 0.979885 1 Ar dxx 19 -0.628650 1 Ar dzz 25082 17 -0.351234 1 Ar dyy 25083 25084 Vector 16 Occ=0.000000D+00 E= 9.201204D-01 25085 MO Center= -3.7D-17, 2.7D-17, 6.7D-17, r^2= 5.8D-01 25086 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25087 ----- ------------ --------------- ----- ------------ --------------- 25088 15 1.180417 1 Ar dxy 18 -1.055020 1 Ar dyz 25089 16 -0.679346 1 Ar dxz 25090 25091 Vector 17 Occ=0.000000D+00 E= 9.201204D-01 25092 MO Center= 1.4D-16, -9.7D-17, -1.9D-16, r^2= 5.8D-01 25093 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25094 ----- ------------ --------------- ----- ------------ --------------- 25095 16 1.574326 1 Ar dxz 15 0.662944 1 Ar dxy 25096 18 -0.255120 1 Ar dyz 25097 25098 Vector 18 Occ=0.000000D+00 E= 9.201204D-01 25099 MO Center= -2.2D-17, 9.7D-18, -4.0D-17, r^2= 5.8D-01 25100 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25101 ----- ------------ --------------- ----- ------------ --------------- 25102 18 1.342402 1 Ar dyz 15 1.069217 1 Ar dxy 25103 16 -0.232348 1 Ar dxz 25104 25105 Vector 19 Occ=0.000000D+00 E= 4.255175D+00 25106 MO Center= -5.6D-17, -1.2D-17, -5.5D-17, r^2= 6.5D-01 25107 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25108 ----- ------------ --------------- ----- ------------ --------------- 25109 3 3.831656 1 Ar s 14 -2.024264 1 Ar dxx 25110 17 -2.024264 1 Ar dyy 19 -2.024264 1 Ar dzz 25111 4 0.911093 1 Ar s 2 0.677785 1 Ar s 25112 1 -0.197030 1 Ar s 25113 25114 ----------------------- 25115 Performance information 25116 ----------------------- 25117 25118 Timer overhead = 4.00D-07 seconds/call 25119 25120 Nr. of calls CPU time (s) Wall time (s) GFlops 25121 --------------- ------------------- ------------------------------ ------------------- 25122Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 25123dft: 1-e 5 5 5 0.0 0.0 0.0 2.28E-4 2.30E-4 2.30E-4 4.61E-5 0.0 0.0 0.0 25124dft: gues 1 1 1 3.20E-2 3.32E-2 3.40E-2 3.38E-2 3.38E-2 3.38E-2 3.38E-2 0.0 0.0 0.0 25125dft: xc 5 5 5 0.14 0.14 0.15 0.15 0.15 0.15 2.93E-2 0.0 0.0 0.0 25126dft:xcrho 40 47 55 1.10E-2 1.37E-2 1.60E-2 1.34E-2 1.45E-2 1.52E-2 2.76E-4 0.0 0.0 0.0 25127dft:tabcd 40 47 55 1.80E-2 2.15E-2 2.50E-2 1.94E-2 2.02E-2 2.09E-2 3.80E-4 0.0 0.0 0.0 25128dft:ebf 40 47 55 1.40E-2 1.85E-2 2.10E-2 1.68E-2 1.86E-2 2.12E-2 3.86E-4 0.0 0.0 0.0 25129dft:excf 40 47 55 1.80E-2 2.07E-2 2.40E-2 2.12E-2 2.19E-2 2.25E-2 4.09E-4 0.0 0.0 0.0 25130dft:diag 6 6 6 0.0 0.0 0.0 4.01E-4 4.02E-4 4.03E-4 6.72E-5 0.0 0.0 0.0 25131dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.84E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 25132dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 5.04E-4 5.05E-4 5.07E-4 1.01E-4 0.0 0.0 0.0 25133dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.77E-3 1.77E-3 1.77E-3 3.55E-4 0.0 0.0 0.0 25134dft:fockb 5 5 5 0.14 0.14 0.15 0.15 0.15 0.15 2.94E-2 0.0 0.0 0.0 25135dft:dgemm 41 41 41 2.00E-3 2.75E-3 3.00E-3 1.12E-3 1.15E-3 1.17E-3 2.85E-5 0.0 0.0 0.0 25136dft:scfen 1 1 1 0.0 3.75E-3 5.00E-3 4.66E-3 4.66E-3 4.66E-3 4.66E-3 0.0 0.0 0.0 25137dft:scf 1 1 1 0.18 0.18 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 25138dft:total 1 1 1 0.19 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 25139 25140 The average no. of pstat calls per process was 2.69D+02 25141 with a timing overhead of 1.08D-04s 25142 25143 25144 Task times cpu: 0.2s wall: 0.2s 25145 25146 25147 NWChem Input Module 25148 ------------------- 25149 25150 25151 25152 NWChem DFT Module 25153 ----------------- 25154 25155 25156 25157 25158 Summary of "ao basis" -> "ao basis" (cartesian) 25159 ------------------------------------------------------------------------------ 25160 Tag Description Shells Functions and Types 25161 ---------------- ------------------------------ ------ --------------------- 25162 Ar user specified 8 19 4s3p1d 25163 25164 25165 Caching 1-el integrals 25166 25167 General Information 25168 ------------------- 25169 SCF calculation type: DFT 25170 Wavefunction type: closed shell. 25171 No. of atoms : 1 25172 No. of electrons : 18 25173 Alpha electrons : 9 25174 Beta electrons : 9 25175 Charge : 0 25176 Spin multiplicity: 1 25177 Use of symmetry is: off; symmetry adaption is: off 25178 Maximum number of iterations: 30 25179 AO basis - number of functions: 19 25180 number of shells: 8 25181 Convergence on energy requested: 1.00D-06 25182 Convergence on density requested: 1.00D-05 25183 Convergence on gradient requested: 5.00D-04 25184 25185 XC Information 25186 -------------- 25187 Slater Exchange Functional 1.000 local 25188 VWN V Correlation Functional 1.000 local 25189 25190 Grid Information 25191 ---------------- 25192 Grid used for XC integration: medium 25193 Radial quadrature: Mura-Knowles 25194 Angular quadrature: Lebedev. 25195 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 25196 --- ---------- --------- --------- --------- 25197 Ar 1.00 88 4.0 590 25198 Grid pruning is: on 25199 Number of quadrature shells: 88 25200 Spatial weights used: Erf1 25201 25202 Convergence Information 25203 ----------------------- 25204 Convergence aids based upon iterative change in 25205 total energy or number of iterations. 25206 Levelshifting, if invoked, occurs when the 25207 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 25208 DIIS, if invoked, will attempt to extrapolate 25209 using up to (NFOCK): 10 stored Fock matrices. 25210 25211 Damping( 0%) Levelshifting(0.5) DIIS 25212 --------------- ------------------- --------------- 25213 dE on: start ASAP start 25214 dE off: 2 iters 30 iters 30 iters 25215 25216 25217 Screening Tolerance Information 25218 ------------------------------- 25219 Density screening/tol_rho: 1.00D-10 25220 AO Gaussian exp screening on grid/accAOfunc: 14 25221 CD Gaussian exp screening on grid/accCDfunc: 20 25222 XC Gaussian exp screening on grid/accXCfunc: 20 25223 Schwarz screening/accCoul: 1.00D-08 25224 25225 ================================== 25226 === Current Density Functional === 25227 ================================== 25228 25229 0.26928800 Hartree-Fock Exchange 25230 1.00000000 B97-3 (TW Keal, DJ Tozer, J.Chem.Phys. 123, 121103 (2005) doi:10.1063/1.2061227) 25231 25232 Superposition of Atomic Density Guess 25233 ------------------------------------- 25234 25235 Sum of atomic energies: -526.71772032 25236 25237 Non-variational initial energy 25238 ------------------------------ 25239 25240 Total energy = -526.717720 25241 1-e energy = -727.986939 25242 2-e energy = 201.269218 25243 HOMO = -0.592639 25244 LUMO = 0.610043 25245 25246 Time after variat. SCF: 14.6 25247 Time prior to 1st pass: 14.6 25248 25249 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 25250 Record size in doubles = 12289 No. of grid_pts per rec = 3070 25251 Max. records in memory = 6 Max. recs in file = 253312716 25252 25253 25254 Memory utilization after 1st SCF pass: 25255 Heap Space remaining (MW): 13.03 13031073 25256 Stack Space remaining (MW): 13.11 13107002 25257 25258 convergence iter energy DeltaE RMS-Dens Diis-err time 25259 ---------------- ----- ----------------- --------- --------- --------- ------ 25260 d= 0,ls=0.0,diis 1 -527.4029779276 -5.27D+02 4.55D-03 8.65D-02 14.6 25261 d= 0,ls=0.0,diis 2 -527.4045229623 -1.55D-03 1.67D-03 3.62D-04 14.7 25262 d= 0,ls=0.0,diis 3 -527.4045567125 -3.38D-05 6.44D-04 1.63D-04 14.7 25263 d= 0,ls=0.0,diis 4 -527.4045768409 -2.01D-05 1.13D-05 4.89D-08 14.7 25264 d= 0,ls=0.0,diis 5 -527.4045768470 -6.08D-09 4.76D-07 7.31D-11 14.8 25265 25266 25267 Total DFT energy = -527.404576846986 25268 One electron energy = -728.184440292711 25269 Coulomb energy = 231.566672960533 25270 Exchange-Corr. energy = -30.786809514809 25271 Nuclear repulsion energy = 0.000000000000 25272 25273 Numeric. integr. density = 18.000000114163 25274 25275 Total iterative time = 0.2s 25276 25277 25278 25279 DFT Final Molecular Orbital Analysis 25280 ------------------------------------ 25281 25282 Vector 1 Occ=2.000000D+00 E=-1.153710D+02 25283 MO Center= -1.4D-18, 3.8D-19, -1.5D-18, r^2= 2.8D-03 25284 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25285 ----- ------------ --------------- ----- ------------ --------------- 25286 1 0.996264 1 Ar s 25287 25288 Vector 2 Occ=2.000000D+00 E=-1.124878D+01 25289 MO Center= 5.8D-19, -7.9D-17, 9.4D-17, r^2= 5.7D-02 25290 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25291 ----- ------------ --------------- ----- ------------ --------------- 25292 2 1.047570 1 Ar s 1 -0.311920 1 Ar s 25293 25294 Vector 3 Occ=2.000000D+00 E=-8.764987D+00 25295 MO Center= 2.7D-17, 8.2D-17, -5.8D-17, r^2= 5.0D-02 25296 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25297 ----- ------------ --------------- ----- ------------ --------------- 25298 7 0.774174 1 Ar pz 6 -0.594911 1 Ar py 25299 5 -0.197118 1 Ar px 25300 25301 Vector 4 Occ=2.000000D+00 E=-8.764987D+00 25302 MO Center= 2.2D-17, 3.5D-18, -1.3D-17, r^2= 5.0D-02 25303 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25304 ----- ------------ --------------- ----- ------------ --------------- 25305 5 0.976290 1 Ar px 7 0.163163 1 Ar pz 25306 25307 Vector 5 Occ=2.000000D+00 E=-8.764987D+00 25308 MO Center= -2.2D-18, 3.7D-17, 1.3D-17, r^2= 5.0D-02 25309 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25310 ----- ------------ --------------- ----- ------------ --------------- 25311 6 0.791104 1 Ar py 7 0.605105 1 Ar pz 25312 25313 Vector 6 Occ=2.000000D+00 E=-9.990310D-01 25314 MO Center= -2.4D-16, 1.1D-17, 1.2D-16, r^2= 6.5D-01 25315 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25316 ----- ------------ --------------- ----- ------------ --------------- 25317 3 0.642443 1 Ar s 4 0.451107 1 Ar s 25318 2 0.396262 1 Ar s 25319 25320 Vector 7 Occ=2.000000D+00 E=-4.433714D-01 25321 MO Center= -8.4D-17, -2.2D-16, 1.0D-16, r^2= 9.3D-01 25322 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25323 ----- ------------ --------------- ----- ------------ --------------- 25324 9 0.781348 1 Ar py 12 0.319599 1 Ar py 25325 6 -0.304998 1 Ar py 8 -0.172612 1 Ar px 25326 10 -0.156725 1 Ar pz 25327 25328 Vector 8 Occ=2.000000D+00 E=-4.433714D-01 25329 MO Center= 2.1D-16, 9.8D-17, -2.8D-18, r^2= 9.3D-01 25330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25331 ----- ------------ --------------- ----- ------------ --------------- 25332 8 0.747895 1 Ar px 11 0.305916 1 Ar px 25333 5 -0.291940 1 Ar px 10 0.244197 1 Ar pz 25334 9 0.214203 1 Ar py 25335 25336 Vector 9 Occ=2.000000D+00 E=-4.433714D-01 25337 MO Center= 1.2D-16, -6.0D-17, -2.3D-16, r^2= 9.3D-01 25338 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25339 ----- ------------ --------------- ----- ------------ --------------- 25340 10 0.762015 1 Ar pz 13 0.311691 1 Ar pz 25341 7 -0.297452 1 Ar pz 8 -0.275173 1 Ar px 25342 25343 Vector 10 Occ=0.000000D+00 E= 4.478264D-01 25344 MO Center= -1.6D-16, -1.4D-16, 7.1D-16, r^2= 2.5D+00 25345 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25346 ----- ------------ --------------- ----- ------------ --------------- 25347 13 1.202899 1 Ar pz 10 -1.055097 1 Ar pz 25348 7 0.295333 1 Ar pz 25349 25350 Vector 11 Occ=0.000000D+00 E= 4.478264D-01 25351 MO Center= -7.0D-16, 2.6D-15, 5.2D-17, r^2= 2.5D+00 25352 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25353 ----- ------------ --------------- ----- ------------ --------------- 25354 12 1.148143 1 Ar py 9 -1.007068 1 Ar py 25355 11 -0.384494 1 Ar px 8 0.337251 1 Ar px 25356 6 0.281889 1 Ar py 25357 25358 Vector 12 Occ=0.000000D+00 E= 4.478264D-01 25359 MO Center= 4.3D-16, 2.4D-16, 9.8D-17, r^2= 2.5D+00 25360 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25361 ----- ------------ --------------- ----- ------------ --------------- 25362 11 1.142925 1 Ar px 8 -1.002492 1 Ar px 25363 12 0.377556 1 Ar py 9 -0.331165 1 Ar py 25364 5 0.280608 1 Ar px 25365 25366 Vector 13 Occ=0.000000D+00 E= 5.510306D-01 25367 MO Center= 2.3D-16, -2.3D-15, -8.5D-16, r^2= 1.7D+00 25368 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25369 ----- ------------ --------------- ----- ------------ --------------- 25370 4 1.960923 1 Ar s 3 -1.316283 1 Ar s 25371 14 -0.264492 1 Ar dxx 17 -0.264492 1 Ar dyy 25372 19 -0.264492 1 Ar dzz 25373 25374 Vector 14 Occ=0.000000D+00 E= 9.393690D-01 25375 MO Center= 5.4D-16, -3.9D-16, 1.3D-17, r^2= 5.8D-01 25376 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25377 ----- ------------ --------------- ----- ------------ --------------- 25378 14 0.896907 1 Ar dxx 17 -0.830677 1 Ar dyy 25379 25380 Vector 15 Occ=0.000000D+00 E= 9.393690D-01 25381 MO Center= 1.9D-17, -5.6D-17, 1.4D-17, r^2= 5.8D-01 25382 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25383 ----- ------------ --------------- ----- ------------ --------------- 25384 19 0.996738 1 Ar dzz 17 -0.554742 1 Ar dyy 25385 14 -0.441995 1 Ar dxx 25386 25387 Vector 16 Occ=0.000000D+00 E= 9.393690D-01 25388 MO Center= 6.9D-17, 7.9D-17, -2.3D-16, r^2= 5.8D-01 25389 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25390 ----- ------------ --------------- ----- ------------ --------------- 25391 16 1.480357 1 Ar dxz 18 -0.703044 1 Ar dyz 25392 15 -0.555722 1 Ar dxy 25393 25394 Vector 17 Occ=0.000000D+00 E= 9.393690D-01 25395 MO Center= 2.0D-16, -3.4D-16, -1.4D-16, r^2= 5.8D-01 25396 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25397 ----- ------------ --------------- ----- ------------ --------------- 25398 15 1.547527 1 Ar dxy 16 0.720421 1 Ar dxz 25399 18 0.293515 1 Ar dyz 25400 25401 Vector 18 Occ=0.000000D+00 E= 9.393690D-01 25402 MO Center= 9.4D-17, 2.2D-16, -1.1D-16, r^2= 5.8D-01 25403 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25404 ----- ------------ --------------- ----- ------------ --------------- 25405 18 1.555169 1 Ar dyz 15 -0.542673 1 Ar dxy 25406 16 0.532242 1 Ar dxz 25407 25408 Vector 19 Occ=0.000000D+00 E= 4.270877D+00 25409 MO Center= 5.4D-17, 4.5D-18, 6.6D-17, r^2= 6.5D-01 25410 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25411 ----- ------------ --------------- ----- ------------ --------------- 25412 3 3.833656 1 Ar s 14 -2.023863 1 Ar dxx 25413 17 -2.023863 1 Ar dyy 19 -2.023863 1 Ar dzz 25414 4 0.908036 1 Ar s 2 0.678008 1 Ar s 25415 1 -0.197138 1 Ar s 25416 25417 ----------------------- 25418 Performance information 25419 ----------------------- 25420 25421 Timer overhead = 4.00D-07 seconds/call 25422 25423 Nr. of calls CPU time (s) Wall time (s) GFlops 25424 --------------- ------------------- ------------------------------ ------------------- 25425Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 25426dft: 1-e 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.44E-4 2.45E-4 2.46E-4 4.92E-5 0.0 0.0 0.0 25427dft: gues 1 1 1 3.10E-2 3.25E-2 3.40E-2 3.40E-2 3.40E-2 3.40E-2 3.40E-2 0.0 0.0 0.0 25428dft: xc 5 5 5 0.15 0.16 0.16 0.16 0.16 0.16 3.16E-2 0.0 0.0 0.0 25429dft:xcrho 35 47 60 1.00E-2 1.37E-2 1.80E-2 1.32E-2 1.45E-2 1.56E-2 2.59E-4 0.0 0.0 0.0 25430dft:tabcd 35 47 60 1.60E-2 2.02E-2 2.30E-2 1.95E-2 1.98E-2 2.02E-2 3.37E-4 0.0 0.0 0.0 25431dft:ebf 35 47 60 1.70E-2 1.95E-2 2.20E-2 1.73E-2 1.86E-2 2.10E-2 3.50E-4 0.0 0.0 0.0 25432dft:excf 35 47 60 2.70E-2 3.20E-2 3.50E-2 2.98E-2 3.11E-2 3.30E-2 5.51E-4 0.0 0.0 0.0 25433dft:diag 6 6 6 0.0 0.0 0.0 3.97E-4 3.99E-4 4.01E-4 6.68E-5 0.0 0.0 0.0 25434dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.80E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 25435dft:bld12 5 5 5 0.0 0.0 0.0 5.02E-4 5.03E-4 5.04E-4 1.01E-4 0.0 0.0 0.0 25436dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.77E-3 1.77E-3 1.78E-3 3.55E-4 0.0 0.0 0.0 25437dft:fockb 5 5 5 0.16 0.16 0.16 0.16 0.16 0.16 3.17E-2 0.0 0.0 0.0 25438dft:dgemm 41 41 41 0.0 0.0 0.0 1.09E-3 1.13E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 25439dft:scfen 1 1 1 9.99E-4 3.25E-3 4.00E-3 4.57E-3 4.58E-3 4.58E-3 4.58E-3 0.0 0.0 0.0 25440dft:scf 1 1 1 0.19 0.20 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 25441dft:total 1 1 1 0.20 0.21 0.21 0.22 0.22 0.22 0.22 0.0 0.0 0.0 25442 25443 The average no. of pstat calls per process was 2.69D+02 25444 with a timing overhead of 1.08D-04s 25445 25446 25447 Task times cpu: 0.2s wall: 0.2s 25448 25449 25450 NWChem Input Module 25451 ------------------- 25452 25453 25454 25455 NWChem DFT Module 25456 ----------------- 25457 25458 25459 25460 25461 Summary of "ao basis" -> "ao basis" (cartesian) 25462 ------------------------------------------------------------------------------ 25463 Tag Description Shells Functions and Types 25464 ---------------- ------------------------------ ------ --------------------- 25465 Ar user specified 8 19 4s3p1d 25466 25467 25468 Caching 1-el integrals 25469 25470 General Information 25471 ------------------- 25472 SCF calculation type: DFT 25473 Wavefunction type: closed shell. 25474 No. of atoms : 1 25475 No. of electrons : 18 25476 Alpha electrons : 9 25477 Beta electrons : 9 25478 Charge : 0 25479 Spin multiplicity: 1 25480 Use of symmetry is: off; symmetry adaption is: off 25481 Maximum number of iterations: 30 25482 AO basis - number of functions: 19 25483 number of shells: 8 25484 Convergence on energy requested: 1.00D-06 25485 Convergence on density requested: 1.00D-05 25486 Convergence on gradient requested: 5.00D-04 25487 25488 XC Information 25489 -------------- 25490 Slater Exchange Functional 1.000 local 25491 VWN V Correlation Functional 1.000 local 25492 25493 Grid Information 25494 ---------------- 25495 Grid used for XC integration: medium 25496 Radial quadrature: Mura-Knowles 25497 Angular quadrature: Lebedev. 25498 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 25499 --- ---------- --------- --------- --------- 25500 Ar 1.00 88 4.0 590 25501 Grid pruning is: on 25502 Number of quadrature shells: 88 25503 Spatial weights used: Erf1 25504 25505 Convergence Information 25506 ----------------------- 25507 Convergence aids based upon iterative change in 25508 total energy or number of iterations. 25509 Levelshifting, if invoked, occurs when the 25510 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 25511 DIIS, if invoked, will attempt to extrapolate 25512 using up to (NFOCK): 10 stored Fock matrices. 25513 25514 Damping( 0%) Levelshifting(0.5) DIIS 25515 --------------- ------------------- --------------- 25516 dE on: start ASAP start 25517 dE off: 2 iters 30 iters 30 iters 25518 25519 25520 Screening Tolerance Information 25521 ------------------------------- 25522 Density screening/tol_rho: 1.00D-10 25523 AO Gaussian exp screening on grid/accAOfunc: 14 25524 CD Gaussian exp screening on grid/accCDfunc: 20 25525 XC Gaussian exp screening on grid/accXCfunc: 20 25526 Schwarz screening/accCoul: 1.00D-08 25527 25528 ================================== 25529 === Current Density Functional === 25530 ================================== 25531 25532 1.00000000 B97-D (S Grimme, J.Comp.Chem. 27, 1787 (2006) doi:10.1002/jcc.20495) 25533 GRIMME D2 Correction type 25534 1.25000000 C6 coefficient 25535 20.00000000 Alpha damping parameter 25536 25537 Superposition of Atomic Density Guess 25538 ------------------------------------- 25539 25540 Sum of atomic energies: -526.71772032 25541 25542 Non-variational initial energy 25543 ------------------------------ 25544 25545 Total energy = -526.717720 25546 1-e energy = -727.986939 25547 2-e energy = 201.269218 25548 HOMO = -0.592639 25549 LUMO = 0.610043 25550 25551 Time after variat. SCF: 14.8 25552 Time prior to 1st pass: 14.8 25553 25554 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 25555 Record size in doubles = 12289 No. of grid_pts per rec = 3070 25556 Max. records in memory = 6 Max. recs in file = 253312716 25557 25558 25559 Memory utilization after 1st SCF pass: 25560 Heap Space remaining (MW): 13.03 13031073 25561 Stack Space remaining (MW): 13.11 13107002 25562 25563 convergence iter energy DeltaE RMS-Dens Diis-err time 25564 ---------------- ----- ----------------- --------- --------- --------- ------ 25565 d= 0,ls=0.0,diis 1 -527.5164873422 -5.28D+02 9.27D-03 1.56D-01 14.8 25566 d= 0,ls=0.0,diis 2 -527.5188249481 -2.34D-03 6.87D-03 4.99D-03 14.9 25567 d= 0,ls=0.0,diis 3 -527.5191171063 -2.92D-04 2.95D-03 3.36D-03 14.9 25568 d= 0,ls=0.0,diis 4 -527.5195371455 -4.20D-04 5.18D-05 9.22D-07 14.9 25569 d= 0,ls=0.0,diis 5 -527.5195372752 -1.30D-07 3.53D-07 4.50D-11 14.9 25570 25571 25572 Total DFT energy = -527.519537275165 25573 One electron energy = -728.485119050192 25574 Coulomb energy = 231.888851017399 25575 Exchange-Corr. energy = -30.923269242371 25576 Nuclear repulsion energy = 0.000000000000 25577 25578 Numeric. integr. density = 18.000000109380 25579 25580 Total iterative time = 0.1s 25581 25582 25583 25584 DFT Final Molecular Orbital Analysis 25585 ------------------------------------ 25586 25587 Vector 1 Occ=2.000000D+00 E=-1.141732D+02 25588 MO Center= -8.0D-19, -4.8D-19, -3.5D-18, r^2= 2.8D-03 25589 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25590 ----- ------------ --------------- ----- ------------ --------------- 25591 1 0.996091 1 Ar s 25592 25593 Vector 2 Occ=2.000000D+00 E=-1.088466D+01 25594 MO Center= 3.0D-17, -7.5D-18, 4.7D-17, r^2= 5.7D-02 25595 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25596 ----- ------------ --------------- ----- ------------ --------------- 25597 2 1.046430 1 Ar s 1 -0.311793 1 Ar s 25598 25599 Vector 3 Occ=2.000000D+00 E=-8.519455D+00 25600 MO Center= -2.8D-19, -1.8D-17, 3.0D-17, r^2= 5.0D-02 25601 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25602 ----- ------------ --------------- ----- ------------ --------------- 25603 7 0.737646 1 Ar pz 6 0.617061 1 Ar py 25604 5 0.259772 1 Ar px 25605 25606 Vector 4 Occ=2.000000D+00 E=-8.519455D+00 25607 MO Center= -3.2D-17, 1.8D-17, -2.5D-18, r^2= 5.0D-02 25608 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25609 ----- ------------ --------------- ----- ------------ --------------- 25610 5 0.912299 1 Ar px 6 -0.399879 1 Ar py 25611 25612 Vector 5 Occ=2.000000D+00 E=-8.519455D+00 25613 MO Center= 4.1D-17, 9.0D-18, -1.6D-17, r^2= 5.0D-02 25614 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25615 ----- ------------ --------------- ----- ------------ --------------- 25616 6 0.672086 1 Ar py 7 -0.669380 1 Ar pz 25617 5 0.304298 1 Ar px 25618 25619 Vector 6 Occ=2.000000D+00 E=-8.841161D-01 25620 MO Center= -5.5D-17, -2.4D-16, -2.7D-16, r^2= 6.5D-01 25621 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25622 ----- ------------ --------------- ----- ------------ --------------- 25623 3 0.655796 1 Ar s 4 0.447224 1 Ar s 25624 2 0.399142 1 Ar s 25625 25626 Vector 7 Occ=2.000000D+00 E=-3.780004D-01 25627 MO Center= -4.1D-17, -4.4D-17, 5.4D-18, r^2= 9.2D-01 25628 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25629 ----- ------------ --------------- ----- ------------ --------------- 25630 8 0.804736 1 Ar px 11 0.319759 1 Ar px 25631 5 -0.313262 1 Ar px 25632 25633 Vector 8 Occ=2.000000D+00 E=-3.780004D-01 25634 MO Center= 9.1D-18, 4.5D-17, 2.2D-16, r^2= 9.2D-01 25635 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25636 ----- ------------ --------------- ----- ------------ --------------- 25637 10 0.736294 1 Ar pz 9 0.357676 1 Ar py 25638 13 0.292564 1 Ar pz 7 -0.286619 1 Ar pz 25639 25640 Vector 9 Occ=2.000000D+00 E=-3.780004D-01 25641 MO Center= -1.6D-17, -3.9D-17, 5.7D-17, r^2= 9.2D-01 25642 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25643 ----- ------------ --------------- ----- ------------ --------------- 25644 9 0.732123 1 Ar py 10 -0.341359 1 Ar pz 25645 12 0.290907 1 Ar py 6 -0.284996 1 Ar py 25646 25647 Vector 10 Occ=0.000000D+00 E= 4.012647D-01 25648 MO Center= 1.1D-15, 1.2D-16, -4.9D-17, r^2= 2.5D+00 25649 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25650 ----- ------------ --------------- ----- ------------ --------------- 25651 11 1.196439 1 Ar px 8 -1.043061 1 Ar px 25652 5 0.291244 1 Ar px 12 0.165926 1 Ar py 25653 25654 Vector 11 Occ=0.000000D+00 E= 4.012647D-01 25655 MO Center= 1.9D-16, -1.1D-15, 1.9D-16, r^2= 2.5D+00 25656 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25657 ----- ------------ --------------- ----- ------------ --------------- 25658 12 1.184401 1 Ar py 9 -1.032566 1 Ar py 25659 6 0.288314 1 Ar py 13 -0.190681 1 Ar pz 25660 11 -0.182841 1 Ar px 10 0.166236 1 Ar pz 25661 8 0.159402 1 Ar px 25662 25663 Vector 12 Occ=0.000000D+00 E= 4.012647D-01 25664 MO Center= -4.2D-17, 1.5D-16, 1.2D-15, r^2= 2.5D+00 25665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25666 ----- ------------ --------------- ----- ------------ --------------- 25667 13 1.192744 1 Ar pz 10 -1.039839 1 Ar pz 25668 7 0.290345 1 Ar pz 12 0.205569 1 Ar py 25669 9 -0.179216 1 Ar py 25670 25671 Vector 13 Occ=0.000000D+00 E= 4.970214D-01 25672 MO Center= -1.3D-15, 8.2D-16, -1.3D-15, r^2= 1.7D+00 25673 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25674 ----- ------------ --------------- ----- ------------ --------------- 25675 4 1.956669 1 Ar s 3 -1.337950 1 Ar s 25676 14 -0.251950 1 Ar dxx 17 -0.251950 1 Ar dyy 25677 19 -0.251950 1 Ar dzz 25678 25679 Vector 14 Occ=0.000000D+00 E= 8.551967D-01 25680 MO Center= -5.7D-17, 6.8D-18, 8.3D-17, r^2= 5.8D-01 25681 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25682 ----- ------------ --------------- ----- ------------ --------------- 25683 19 0.998404 1 Ar dzz 14 -0.543024 1 Ar dxx 25684 17 -0.455380 1 Ar dyy 25685 25686 Vector 15 Occ=0.000000D+00 E= 8.551967D-01 25687 MO Center= 4.9D-17, -6.2D-17, -5.2D-18, r^2= 5.8D-01 25688 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25689 ----- ------------ --------------- ----- ------------ --------------- 25690 17 -0.889844 1 Ar dyy 14 0.839168 1 Ar dxx 25691 25692 Vector 16 Occ=0.000000D+00 E= 8.551967D-01 25693 MO Center= -4.0D-17, -2.0D-17, 1.3D-17, r^2= 5.8D-01 25694 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25695 ----- ------------ --------------- ----- ------------ --------------- 25696 18 1.244560 1 Ar dyz 15 -0.902984 1 Ar dxy 25697 16 0.796434 1 Ar dxz 25698 25699 Vector 17 Occ=0.000000D+00 E= 8.551967D-01 25700 MO Center= 2.3D-16, 2.6D-17, 7.3D-17, r^2= 5.8D-01 25701 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25702 ----- ------------ --------------- ----- ------------ --------------- 25703 15 1.476717 1 Ar dxy 18 0.722475 1 Ar dyz 25704 16 0.544424 1 Ar dxz 25705 25706 Vector 18 Occ=0.000000D+00 E= 8.551967D-01 25707 MO Center= 1.9D-16, -1.1D-16, -2.4D-16, r^2= 5.8D-01 25708 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25709 ----- ------------ --------------- ----- ------------ --------------- 25710 16 1.437834 1 Ar dxz 18 -0.962658 1 Ar dyz 25711 25712 Vector 19 Occ=0.000000D+00 E= 4.143543D+00 25713 MO Center= -1.2D-17, -1.1D-16, -2.8D-17, r^2= 6.5D-01 25714 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25715 ----- ------------ --------------- ----- ------------ --------------- 25716 3 3.823914 1 Ar s 14 -2.025484 1 Ar dxx 25717 17 -2.025484 1 Ar dyy 19 -2.025484 1 Ar dzz 25718 4 0.919065 1 Ar s 2 0.678062 1 Ar s 25719 1 -0.196974 1 Ar s 25720 25721 ----------------------- 25722 Performance information 25723 ----------------------- 25724 25725 Timer overhead = 4.00D-07 seconds/call 25726 25727 Nr. of calls CPU time (s) Wall time (s) GFlops 25728 --------------- ------------------- ------------------------------ ------------------- 25729Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 25730dft: 1-e 5 5 5 0.0 0.0 0.0 2.30E-4 2.32E-4 2.33E-4 4.66E-5 0.0 0.0 0.0 25731dft: gues 1 1 1 3.10E-2 3.27E-2 3.40E-2 3.38E-2 3.38E-2 3.38E-2 3.38E-2 0.0 0.0 0.0 25732dft: xc 5 5 5 0.13 0.13 0.13 0.14 0.14 0.14 2.73E-2 0.0 0.0 0.0 25733dft:xcrho 30 47 60 1.10E-2 1.35E-2 1.50E-2 1.35E-2 1.46E-2 1.55E-2 2.58E-4 0.0 0.0 0.0 25734dft:tabcd 30 47 60 1.60E-2 2.00E-2 2.40E-2 1.95E-2 2.01E-2 2.06E-2 3.44E-4 0.0 0.0 0.0 25735dft:ebf 30 47 60 1.80E-2 1.92E-2 2.10E-2 1.68E-2 1.87E-2 2.15E-2 3.58E-4 0.0 0.0 0.0 25736dft:excf 30 47 60 1.90E-2 2.20E-2 2.50E-2 2.10E-2 2.21E-2 2.31E-2 3.84E-4 0.0 0.0 0.0 25737dft:diag 6 6 6 0.0 0.0 0.0 4.02E-4 4.03E-4 4.04E-4 6.73E-5 0.0 0.0 0.0 25738dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.80E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 25739dft:bld12 5 5 5 0.0 2.50E-4 1.00E-3 5.09E-4 5.11E-4 5.11E-4 1.02E-4 0.0 0.0 0.0 25740dft:diis 5 5 5 1.00E-3 1.25E-3 2.00E-3 1.78E-3 1.78E-3 1.78E-3 3.56E-4 0.0 0.0 0.0 25741dft:fockb 5 5 5 0.13 0.13 0.13 0.14 0.14 0.14 2.74E-2 0.0 0.0 0.0 25742dft:dgemm 41 41 41 0.0 0.0 0.0 1.09E-3 1.14E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 25743dft:scfen 1 1 1 1.00E-3 3.75E-3 5.00E-3 4.56E-3 4.56E-3 4.57E-3 4.57E-3 0.0 0.0 0.0 25744dft:scf 1 1 1 0.17 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 25745dft:total 1 1 1 0.18 0.19 0.19 0.20 0.20 0.20 0.20 0.0 0.0 0.0 25746 25747 The average no. of pstat calls per process was 2.69D+02 25748 with a timing overhead of 1.08D-04s 25749 25750 25751 Task times cpu: 0.2s wall: 0.2s 25752 25753 25754 NWChem Input Module 25755 ------------------- 25756 25757 25758 25759 NWChem DFT Module 25760 ----------------- 25761 25762 25763 25764 25765 Summary of "ao basis" -> "ao basis" (cartesian) 25766 ------------------------------------------------------------------------------ 25767 Tag Description Shells Functions and Types 25768 ---------------- ------------------------------ ------ --------------------- 25769 Ar user specified 8 19 4s3p1d 25770 25771 25772 Caching 1-el integrals 25773 25774 General Information 25775 ------------------- 25776 SCF calculation type: DFT 25777 Wavefunction type: closed shell. 25778 No. of atoms : 1 25779 No. of electrons : 18 25780 Alpha electrons : 9 25781 Beta electrons : 9 25782 Charge : 0 25783 Spin multiplicity: 1 25784 Use of symmetry is: off; symmetry adaption is: off 25785 Maximum number of iterations: 30 25786 AO basis - number of functions: 19 25787 number of shells: 8 25788 Convergence on energy requested: 1.00D-06 25789 Convergence on density requested: 1.00D-05 25790 Convergence on gradient requested: 5.00D-04 25791 25792 XC Information 25793 -------------- 25794 Slater Exchange Functional 1.000 local 25795 VWN V Correlation Functional 1.000 local 25796 25797 Grid Information 25798 ---------------- 25799 Grid used for XC integration: medium 25800 Radial quadrature: Mura-Knowles 25801 Angular quadrature: Lebedev. 25802 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 25803 --- ---------- --------- --------- --------- 25804 Ar 1.00 88 4.0 590 25805 Grid pruning is: on 25806 Number of quadrature shells: 88 25807 Spatial weights used: Erf1 25808 25809 Convergence Information 25810 ----------------------- 25811 Convergence aids based upon iterative change in 25812 total energy or number of iterations. 25813 Levelshifting, if invoked, occurs when the 25814 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 25815 DIIS, if invoked, will attempt to extrapolate 25816 using up to (NFOCK): 10 stored Fock matrices. 25817 25818 Damping( 0%) Levelshifting(0.5) DIIS 25819 --------------- ------------------- --------------- 25820 dE on: start ASAP start 25821 dE off: 2 iters 30 iters 30 iters 25822 25823 25824 Screening Tolerance Information 25825 ------------------------------- 25826 Density screening/tol_rho: 1.00D-10 25827 AO Gaussian exp screening on grid/accAOfunc: 14 25828 CD Gaussian exp screening on grid/accCDfunc: 20 25829 XC Gaussian exp screening on grid/accXCfunc: 20 25830 Schwarz screening/accCoul: 1.00D-08 25831 25832 ================================== 25833 === Current Density Functional === 25834 ================================== 25835 25836 1.00000000 B97-GGA1 (AJ Cohen, NC Handy, Chem.Phys.Lett. 316, 160 (2000) doi:10.1016/S0009-2614(99)01273-7) 25837 25838 Superposition of Atomic Density Guess 25839 ------------------------------------- 25840 25841 Sum of atomic energies: -526.71772032 25842 25843 Non-variational initial energy 25844 ------------------------------ 25845 25846 Total energy = -526.717720 25847 1-e energy = -727.986939 25848 2-e energy = 201.269218 25849 HOMO = -0.592639 25850 LUMO = 0.610043 25851 25852 Time after variat. SCF: 15.0 25853 Time prior to 1st pass: 15.0 25854 25855 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 25856 Record size in doubles = 12289 No. of grid_pts per rec = 3070 25857 Max. records in memory = 6 Max. recs in file = 253312716 25858 25859 25860 Memory utilization after 1st SCF pass: 25861 Heap Space remaining (MW): 13.03 13031073 25862 Stack Space remaining (MW): 13.11 13107002 25863 25864 convergence iter energy DeltaE RMS-Dens Diis-err time 25865 ---------------- ----- ----------------- --------- --------- --------- ------ 25866 d= 0,ls=0.0,diis 1 -527.5986693182 -5.28D+02 1.19D-02 1.39D-01 15.0 25867 d= 0,ls=0.0,diis 2 -527.6009289689 -2.26D-03 8.57D-03 9.08D-03 15.1 25868 d= 0,ls=0.0,diis 3 -527.6016701955 -7.41D-04 3.30D-03 4.14D-03 15.1 25869 d= 0,ls=0.0,diis 4 -527.6021782416 -5.08D-04 4.63D-05 7.24D-07 15.1 25870 d= 0,ls=0.0,diis 5 -527.6021783423 -1.01D-07 3.91D-07 5.30D-11 15.1 25871 25872 25873 Total DFT energy = -527.602178342256 25874 One electron energy = -728.712259061754 25875 Coulomb energy = 232.136934137128 25876 Exchange-Corr. energy = -31.026853417631 25877 Nuclear repulsion energy = 0.000000000000 25878 25879 Numeric. integr. density = 18.000000105212 25880 25881 Total iterative time = 0.1s 25882 25883 25884 25885 DFT Final Molecular Orbital Analysis 25886 ------------------------------------ 25887 25888 Vector 1 Occ=2.000000D+00 E=-1.141387D+02 25889 MO Center= 1.5D-18, -1.6D-18, -3.6D-18, r^2= 2.8D-03 25890 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25891 ----- ------------ --------------- ----- ------------ --------------- 25892 1 0.996054 1 Ar s 25893 25894 Vector 2 Occ=2.000000D+00 E=-1.089676D+01 25895 MO Center= 4.3D-17, -7.2D-17, 9.8D-17, r^2= 5.7D-02 25896 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25897 ----- ------------ --------------- ----- ------------ --------------- 25898 2 1.047376 1 Ar s 1 -0.312182 1 Ar s 25899 25900 Vector 3 Occ=2.000000D+00 E=-8.530030D+00 25901 MO Center= -3.0D-18, -4.4D-18, -3.3D-17, r^2= 5.0D-02 25902 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25903 ----- ------------ --------------- ----- ------------ --------------- 25904 5 0.858350 1 Ar px 7 0.501486 1 Ar pz 25905 25906 Vector 4 Occ=2.000000D+00 E=-8.530030D+00 25907 MO Center= 9.7D-18, 2.3D-17, -1.6D-17, r^2= 5.0D-02 25908 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25909 ----- ------------ --------------- ----- ------------ --------------- 25910 7 0.835558 1 Ar pz 5 -0.465532 1 Ar px 25911 6 0.279651 1 Ar py 25912 25913 Vector 5 Occ=2.000000D+00 E=-8.530030D+00 25914 MO Center= 2.2D-17, 1.3D-16, -1.8D-17, r^2= 5.0D-02 25915 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25916 ----- ------------ --------------- ----- ------------ --------------- 25917 6 0.953965 1 Ar py 7 -0.208413 1 Ar pz 25918 5 0.198989 1 Ar px 25919 25920 Vector 6 Occ=2.000000D+00 E=-8.891601D-01 25921 MO Center= 2.0D-17, -5.6D-17, -1.8D-16, r^2= 6.5D-01 25922 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25923 ----- ------------ --------------- ----- ------------ --------------- 25924 3 0.647988 1 Ar s 4 0.444589 1 Ar s 25925 2 0.396873 1 Ar s 25926 25927 Vector 7 Occ=2.000000D+00 E=-3.817615D-01 25928 MO Center= 1.2D-16, -1.8D-18, 2.8D-16, r^2= 9.1D-01 25929 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25930 ----- ------------ --------------- ----- ------------ --------------- 25931 10 0.825435 1 Ar pz 7 -0.320083 1 Ar pz 25932 13 0.319530 1 Ar pz 25933 25934 Vector 8 Occ=2.000000D+00 E=-3.817615D-01 25935 MO Center= 9.4D-17, 3.9D-17, -1.9D-18, r^2= 9.1D-01 25936 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25937 ----- ------------ --------------- ----- ------------ --------------- 25938 9 0.598253 1 Ar py 8 0.568838 1 Ar px 25939 6 -0.231987 1 Ar py 12 0.231587 1 Ar py 25940 5 -0.220581 1 Ar px 11 0.220200 1 Ar px 25941 25942 Vector 9 Occ=2.000000D+00 E=-3.817615D-01 25943 MO Center= -9.6D-17, 1.1D-16, -2.7D-18, r^2= 9.1D-01 25944 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25945 ----- ------------ --------------- ----- ------------ --------------- 25946 8 0.598806 1 Ar px 9 -0.570362 1 Ar py 25947 5 -0.232202 1 Ar px 11 0.231801 1 Ar px 25948 6 0.221172 1 Ar py 12 -0.220790 1 Ar py 25949 25950 Vector 10 Occ=0.000000D+00 E= 4.126331D-01 25951 MO Center= 3.3D-16, -1.2D-17, 5.1D-17, r^2= 2.5D+00 25952 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25953 ----- ------------ --------------- ----- ------------ --------------- 25954 11 0.977918 1 Ar px 8 -0.847944 1 Ar px 25955 13 0.682360 1 Ar pz 10 -0.591668 1 Ar pz 25956 5 0.235964 1 Ar px 12 0.233936 1 Ar py 25957 9 -0.202844 1 Ar py 7 0.164648 1 Ar pz 25958 25959 Vector 11 Occ=0.000000D+00 E= 4.126331D-01 25960 MO Center= -5.2D-17, 5.6D-19, -2.6D-16, r^2= 2.5D+00 25961 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25962 ----- ------------ --------------- ----- ------------ --------------- 25963 13 0.993722 1 Ar pz 10 -0.861648 1 Ar pz 25964 11 -0.699019 1 Ar px 8 0.606113 1 Ar px 25965 7 0.239777 1 Ar pz 5 -0.168667 1 Ar px 25966 25967 Vector 12 Occ=0.000000D+00 E= 4.126331D-01 25968 MO Center= -4.6D-16, 2.3D-15, -2.8D-16, r^2= 2.5D+00 25969 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25970 ----- ------------ --------------- ----- ------------ --------------- 25971 12 1.192218 1 Ar py 9 -1.033762 1 Ar py 25972 6 0.287672 1 Ar py 11 -0.178084 1 Ar px 25973 8 0.154415 1 Ar px 13 -0.153513 1 Ar pz 25974 25975 Vector 13 Occ=0.000000D+00 E= 5.040752D-01 25976 MO Center= -7.9D-17, -2.1D-15, 2.3D-16, r^2= 1.7D+00 25977 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25978 ----- ------------ --------------- ----- ------------ --------------- 25979 4 1.956439 1 Ar s 3 -1.339301 1 Ar s 25980 14 -0.251118 1 Ar dxx 17 -0.251118 1 Ar dyy 25981 19 -0.251118 1 Ar dzz 25982 25983 Vector 14 Occ=0.000000D+00 E= 8.487140D-01 25984 MO Center= 4.1D-17, -1.7D-16, 1.8D-16, r^2= 5.8D-01 25985 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25986 ----- ------------ --------------- ----- ------------ --------------- 25987 19 0.994126 1 Ar dzz 17 -0.548882 1 Ar dyy 25988 14 -0.445244 1 Ar dxx 25989 25990 Vector 15 Occ=0.000000D+00 E= 8.487140D-01 25991 MO Center= 4.3D-17, -1.3D-17, 6.5D-18, r^2= 5.8D-01 25992 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25993 ----- ------------ --------------- ----- ------------ --------------- 25994 14 0.889313 1 Ar dxx 17 -0.816661 1 Ar dyy 25995 18 -0.212616 1 Ar dyz 16 0.151244 1 Ar dxz 25996 25997 Vector 16 Occ=0.000000D+00 E= 8.487140D-01 25998 MO Center= 1.6D-16, -9.1D-17, -4.6D-17, r^2= 5.8D-01 25999 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26000 ----- ------------ --------------- ----- ------------ --------------- 26001 16 1.547389 1 Ar dxz 18 -0.725912 1 Ar dyz 26002 17 0.158348 1 Ar dyy 26003 26004 Vector 17 Occ=0.000000D+00 E= 8.487140D-01 26005 MO Center= 3.2D-17, 8.8D-17, -1.1D-16, r^2= 5.8D-01 26006 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26007 ----- ------------ --------------- ----- ------------ --------------- 26008 18 1.545233 1 Ar dyz 16 0.754824 1 Ar dxz 26009 15 0.150888 1 Ar dxy 26010 26011 Vector 18 Occ=0.000000D+00 E= 8.487140D-01 26012 MO Center= 6.5D-17, -5.2D-18, -7.6D-18, r^2= 5.8D-01 26013 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26014 ----- ------------ --------------- ----- ------------ --------------- 26015 15 1.722818 1 Ar dxy 18 -0.169139 1 Ar dyz 26016 26017 Vector 19 Occ=0.000000D+00 E= 4.152585D+00 26018 MO Center= 1.7D-17, 2.9D-17, -2.2D-17, r^2= 6.5D-01 26019 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26020 ----- ------------ --------------- ----- ------------ --------------- 26021 3 3.824742 1 Ar s 14 -2.025562 1 Ar dxx 26022 17 -2.025562 1 Ar dyy 19 -2.025562 1 Ar dzz 26023 4 0.920829 1 Ar s 2 0.677933 1 Ar s 26024 1 -0.196903 1 Ar s 26025 26026 ----------------------- 26027 Performance information 26028 ----------------------- 26029 26030 Timer overhead = 5.00D-07 seconds/call 26031 26032 Nr. of calls CPU time (s) Wall time (s) GFlops 26033 --------------- ------------------- ------------------------------ ------------------- 26034Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 26035dft: 1-e 5 5 5 0.0 0.0 0.0 2.26E-4 2.29E-4 2.31E-4 4.63E-5 0.0 0.0 0.0 26036dft: gues 1 1 1 3.30E-2 3.30E-2 3.30E-2 3.34E-2 3.34E-2 3.34E-2 3.34E-2 0.0 0.0 0.0 26037dft: xc 5 5 5 0.13 0.13 0.13 0.14 0.14 0.14 2.71E-2 0.0 0.0 0.0 26038dft:xcrho 35 47 60 1.10E-2 1.35E-2 1.60E-2 1.35E-2 1.45E-2 1.52E-2 2.53E-4 0.0 0.0 0.0 26039dft:tabcd 35 47 60 1.80E-2 2.02E-2 2.30E-2 1.85E-2 1.99E-2 2.07E-2 3.46E-4 0.0 0.0 0.0 26040dft:ebf 35 47 60 1.80E-2 1.97E-2 2.20E-2 1.72E-2 1.87E-2 2.17E-2 3.61E-4 0.0 0.0 0.0 26041dft:excf 35 47 60 2.00E-2 2.17E-2 2.50E-2 2.12E-2 2.19E-2 2.26E-2 3.76E-4 0.0 0.0 0.0 26042dft:diag 6 6 6 0.0 0.0 0.0 4.05E-4 4.06E-4 4.07E-4 6.78E-5 0.0 0.0 0.0 26043dft:vcoul 5 5 5 0.0 0.0 0.0 4.03E-5 4.12E-5 4.22E-5 8.44E-6 0.0 0.0 0.0 26044dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 5.03E-4 5.04E-4 5.04E-4 1.01E-4 0.0 0.0 0.0 26045dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 1.77E-3 1.77E-3 1.77E-3 3.54E-4 0.0 0.0 0.0 26046dft:fockb 5 5 5 0.13 0.13 0.13 0.14 0.14 0.14 2.72E-2 0.0 0.0 0.0 26047dft:dgemm 41 41 41 2.00E-3 2.50E-3 3.00E-3 1.10E-3 1.14E-3 1.16E-3 2.82E-5 0.0 0.0 0.0 26048dft:scfen 1 1 1 0.0 3.50E-3 5.00E-3 4.66E-3 4.66E-3 4.66E-3 4.66E-3 0.0 0.0 0.0 26049dft:scf 1 1 1 0.17 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 26050dft:total 1 1 1 0.18 0.19 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 26051 26052 The average no. of pstat calls per process was 2.69D+02 26053 with a timing overhead of 1.34D-04s 26054 26055 26056 Task times cpu: 0.2s wall: 0.2s 26057 26058 26059 NWChem Input Module 26060 ------------------- 26061 26062 26063 26064 NWChem DFT Module 26065 ----------------- 26066 26067 26068 26069 26070 Summary of "ao basis" -> "ao basis" (cartesian) 26071 ------------------------------------------------------------------------------ 26072 Tag Description Shells Functions and Types 26073 ---------------- ------------------------------ ------ --------------------- 26074 Ar user specified 8 19 4s3p1d 26075 26076 26077 Caching 1-el integrals 26078 26079 General Information 26080 ------------------- 26081 SCF calculation type: DFT 26082 Wavefunction type: closed shell. 26083 No. of atoms : 1 26084 No. of electrons : 18 26085 Alpha electrons : 9 26086 Beta electrons : 9 26087 Charge : 0 26088 Spin multiplicity: 1 26089 Use of symmetry is: off; symmetry adaption is: off 26090 Maximum number of iterations: 30 26091 AO basis - number of functions: 19 26092 number of shells: 8 26093 Convergence on energy requested: 1.00D-06 26094 Convergence on density requested: 1.00D-05 26095 Convergence on gradient requested: 5.00D-04 26096 26097 XC Information 26098 -------------- 26099 Slater Exchange Functional 1.000 local 26100 VWN V Correlation Functional 1.000 local 26101 26102 Grid Information 26103 ---------------- 26104 Grid used for XC integration: medium 26105 Radial quadrature: Mura-Knowles 26106 Angular quadrature: Lebedev. 26107 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 26108 --- ---------- --------- --------- --------- 26109 Ar 1.00 88 4.0 590 26110 Grid pruning is: on 26111 Number of quadrature shells: 88 26112 Spatial weights used: Erf1 26113 26114 Convergence Information 26115 ----------------------- 26116 Convergence aids based upon iterative change in 26117 total energy or number of iterations. 26118 Levelshifting, if invoked, occurs when the 26119 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 26120 DIIS, if invoked, will attempt to extrapolate 26121 using up to (NFOCK): 10 stored Fock matrices. 26122 26123 Damping( 0%) Levelshifting(0.5) DIIS 26124 --------------- ------------------- --------------- 26125 dE on: start ASAP start 26126 dE off: 2 iters 30 iters 30 iters 26127 26128 26129 Screening Tolerance Information 26130 ------------------------------- 26131 Density screening/tol_rho: 1.00D-10 26132 AO Gaussian exp screening on grid/accAOfunc: 14 26133 CD Gaussian exp screening on grid/accCDfunc: 20 26134 XC Gaussian exp screening on grid/accXCfunc: 20 26135 Schwarz screening/accCoul: 1.00D-08 26136 26137 ================================== 26138 === Current Density Functional === 26139 ================================== 26140 26141 0.21984700 Hartree-Fock Exchange 26142 1.00000000 B98 (HL Schmider, AD Becke, J.Chem.Phys. 108, 9624 (1998) doi:10.1063/1.476438) 26143 26144 Superposition of Atomic Density Guess 26145 ------------------------------------- 26146 26147 Sum of atomic energies: -526.71772032 26148 26149 Non-variational initial energy 26150 ------------------------------ 26151 26152 Total energy = -526.717720 26153 1-e energy = -727.986939 26154 2-e energy = 201.269218 26155 HOMO = -0.592639 26156 LUMO = 0.610043 26157 26158 Time after variat. SCF: 15.2 26159 Time prior to 1st pass: 15.2 26160 26161 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 26162 Record size in doubles = 12289 No. of grid_pts per rec = 3070 26163 Max. records in memory = 6 Max. recs in file = 253312716 26164 26165 26166 Memory utilization after 1st SCF pass: 26167 Heap Space remaining (MW): 13.03 13031073 26168 Stack Space remaining (MW): 13.11 13107002 26169 26170 convergence iter energy DeltaE RMS-Dens Diis-err time 26171 ---------------- ----- ----------------- --------- --------- --------- ------ 26172 d= 0,ls=0.0,diis 1 -527.4226599081 -5.27D+02 5.40D-03 1.15D-01 15.2 26173 d= 0,ls=0.0,diis 2 -527.4246510922 -1.99D-03 2.35D-03 6.69D-04 15.2 26174 d= 0,ls=0.0,diis 3 -527.4247062292 -5.51D-05 9.44D-04 3.54D-04 15.3 26175 d= 0,ls=0.0,diis 4 -527.4247498519 -4.36D-05 1.84D-05 1.26D-07 15.3 26176 d= 0,ls=0.0,diis 5 -527.4247498686 -1.67D-08 3.09D-07 3.41D-11 15.3 26177 26178 26179 Total DFT energy = -527.424749868626 26180 One electron energy = -728.223441767938 26181 Coulomb energy = 231.606942814293 26182 Exchange-Corr. energy = -30.808250914982 26183 Nuclear repulsion energy = 0.000000000000 26184 26185 Numeric. integr. density = 18.000000113452 26186 26187 Total iterative time = 0.1s 26188 26189 26190 26191 DFT Final Molecular Orbital Analysis 26192 ------------------------------------ 26193 26194 Vector 1 Occ=2.000000D+00 E=-1.151624D+02 26195 MO Center= -1.3D-18, 8.6D-19, -3.9D-19, r^2= 2.8D-03 26196 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26197 ----- ------------ --------------- ----- ------------ --------------- 26198 1 0.996219 1 Ar s 26199 26200 Vector 2 Occ=2.000000D+00 E=-1.117711D+01 26201 MO Center= -5.4D-17, -8.8D-17, -1.6D-16, r^2= 5.7D-02 26202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26203 ----- ------------ --------------- ----- ------------ --------------- 26204 2 1.046791 1 Ar s 1 -0.311739 1 Ar s 26205 26206 Vector 3 Occ=2.000000D+00 E=-8.720938D+00 26207 MO Center= 7.2D-17, -7.2D-18, 8.1D-17, r^2= 5.0D-02 26208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26209 ----- ------------ --------------- ----- ------------ --------------- 26210 7 0.852599 1 Ar pz 5 0.468857 1 Ar px 26211 6 -0.212523 1 Ar py 26212 26213 Vector 4 Occ=2.000000D+00 E=-8.720938D+00 26214 MO Center= 2.0D-18, -1.2D-17, -3.6D-17, r^2= 5.0D-02 26215 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26216 ----- ------------ --------------- ----- ------------ --------------- 26217 5 0.867096 1 Ar px 7 -0.409938 1 Ar pz 26218 6 0.268353 1 Ar py 26219 26220 Vector 5 Occ=2.000000D+00 E=-8.720938D+00 26221 MO Center= -2.7D-17, 9.6D-17, 4.7D-17, r^2= 5.0D-02 26222 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26223 ----- ------------ --------------- ----- ------------ --------------- 26224 6 0.935275 1 Ar py 7 0.311358 1 Ar pz 26225 26226 Vector 6 Occ=2.000000D+00 E=-9.770690D-01 26227 MO Center= 4.5D-17, -2.1D-16, 4.6D-16, r^2= 6.5D-01 26228 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26229 ----- ------------ --------------- ----- ------------ --------------- 26230 3 0.648742 1 Ar s 4 0.452635 1 Ar s 26231 2 0.398082 1 Ar s 26232 26233 Vector 7 Occ=2.000000D+00 E=-4.315659D-01 26234 MO Center= 9.4D-17, 2.8D-17, 1.0D-16, r^2= 9.3D-01 26235 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26236 ----- ------------ --------------- ----- ------------ --------------- 26237 9 0.687127 1 Ar py 8 0.382301 1 Ar px 26238 12 0.279863 1 Ar py 6 -0.268284 1 Ar py 26239 10 0.219223 1 Ar pz 11 0.155709 1 Ar px 26240 26241 Vector 8 Occ=2.000000D+00 E=-4.315659D-01 26242 MO Center= 3.0D-16, -2.7D-16, -2.4D-16, r^2= 9.3D-01 26243 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26244 ----- ------------ --------------- ----- ------------ --------------- 26245 10 0.615597 1 Ar pz 8 -0.527254 1 Ar px 26246 13 0.250729 1 Ar pz 7 -0.240356 1 Ar pz 26247 11 -0.214748 1 Ar px 5 0.205863 1 Ar px 26248 26249 Vector 9 Occ=2.000000D+00 E=-4.315659D-01 26250 MO Center= -1.3D-16, 1.6D-16, -1.3D-16, r^2= 9.3D-01 26251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26252 ----- ------------ --------------- ----- ------------ --------------- 26253 8 0.492143 1 Ar px 10 0.489222 1 Ar pz 26254 9 -0.429899 1 Ar py 11 0.200447 1 Ar px 26255 13 0.199257 1 Ar pz 5 -0.192154 1 Ar px 26256 7 -0.191013 1 Ar pz 12 -0.175096 1 Ar py 26257 6 0.167851 1 Ar py 26258 26259 Vector 10 Occ=0.000000D+00 E= 4.377110D-01 26260 MO Center= -2.4D-15, -5.0D-16, 7.5D-17, r^2= 2.5D+00 26261 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26262 ----- ------------ --------------- ----- ------------ --------------- 26263 11 1.193449 1 Ar px 8 -1.045863 1 Ar px 26264 5 0.292819 1 Ar px 12 0.208674 1 Ar py 26265 9 -0.182869 1 Ar py 26266 26267 Vector 11 Occ=0.000000D+00 E= 4.377110D-01 26268 MO Center= 9.5D-17, -5.7D-16, -6.2D-17, r^2= 2.5D+00 26269 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26270 ----- ------------ --------------- ----- ------------ --------------- 26271 12 1.192614 1 Ar py 9 -1.045132 1 Ar py 26272 6 0.292614 1 Ar py 11 -0.207188 1 Ar px 26273 8 0.181567 1 Ar px 26274 26275 Vector 12 Occ=0.000000D+00 E= 4.377110D-01 26276 MO Center= -5.7D-17, -8.5D-17, 1.4D-15, r^2= 2.5D+00 26277 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26278 ----- ------------ --------------- ----- ------------ --------------- 26279 13 1.210164 1 Ar pz 10 -1.060511 1 Ar pz 26280 7 0.296920 1 Ar pz 26281 26282 Vector 13 Occ=0.000000D+00 E= 5.408016D-01 26283 MO Center= 2.1D-15, 1.1D-15, -1.3D-15, r^2= 1.7D+00 26284 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26285 ----- ------------ --------------- ----- ------------ --------------- 26286 4 1.958491 1 Ar s 3 -1.326504 1 Ar s 26287 14 -0.259096 1 Ar dxx 17 -0.259096 1 Ar dyy 26288 19 -0.259096 1 Ar dzz 26289 26290 Vector 14 Occ=0.000000D+00 E= 9.262386D-01 26291 MO Center= 3.7D-16, -1.7D-16, -7.4D-18, r^2= 5.8D-01 26292 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26293 ----- ------------ --------------- ----- ------------ --------------- 26294 14 0.872224 1 Ar dxx 17 -0.852837 1 Ar dyy 26295 26296 Vector 15 Occ=0.000000D+00 E= 9.262386D-01 26297 MO Center= 4.8D-17, 6.0D-17, -1.7D-16, r^2= 5.8D-01 26298 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26299 ----- ------------ --------------- ----- ------------ --------------- 26300 19 0.975744 1 Ar dzz 17 -0.509761 1 Ar dyy 26301 14 -0.465982 1 Ar dxx 18 -0.281369 1 Ar dyz 26302 16 -0.201319 1 Ar dxz 26303 26304 Vector 16 Occ=0.000000D+00 E= 9.262386D-01 26305 MO Center= 7.9D-17, 1.7D-16, 4.6D-18, r^2= 5.8D-01 26306 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26307 ----- ------------ --------------- ----- ------------ --------------- 26308 18 1.562176 1 Ar dyz 16 0.661995 1 Ar dxz 26309 19 0.192754 1 Ar dzz 26310 26311 Vector 17 Occ=0.000000D+00 E= 9.262386D-01 26312 MO Center= 1.4D-16, 1.3D-17, 1.7D-17, r^2= 5.8D-01 26313 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26314 ----- ------------ --------------- ----- ------------ --------------- 26315 15 1.236361 1 Ar dxy 16 1.094902 1 Ar dxz 26316 18 -0.505914 1 Ar dyz 26317 26318 Vector 18 Occ=0.000000D+00 E= 9.262386D-01 26319 MO Center= 3.2D-16, 1.4D-16, -1.5D-16, r^2= 5.8D-01 26320 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26321 ----- ------------ --------------- ----- ------------ --------------- 26322 15 1.201108 1 Ar dxy 16 -1.146306 1 Ar dxz 26323 18 0.458928 1 Ar dyz 26324 26325 Vector 19 Occ=0.000000D+00 E= 4.243368D+00 26326 MO Center= 4.3D-17, -2.6D-17, -1.1D-18, r^2= 6.5D-01 26327 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26328 ----- ------------ --------------- ----- ------------ --------------- 26329 3 3.829094 1 Ar s 14 -2.024580 1 Ar dxx 26330 17 -2.024580 1 Ar dyy 19 -2.024580 1 Ar dzz 26331 4 0.912513 1 Ar s 2 0.678140 1 Ar s 26332 1 -0.197050 1 Ar s 26333 26334 ----------------------- 26335 Performance information 26336 ----------------------- 26337 26338 Timer overhead = 4.00D-07 seconds/call 26339 26340 Nr. of calls CPU time (s) Wall time (s) GFlops 26341 --------------- ------------------- ------------------------------ ------------------- 26342Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 26343dft: 1-e 5 5 5 0.0 0.0 0.0 2.29E-4 2.29E-4 2.30E-4 4.60E-5 0.0 0.0 0.0 26344dft: gues 1 1 1 3.20E-2 3.30E-2 3.40E-2 3.37E-2 3.37E-2 3.37E-2 3.37E-2 0.0 0.0 0.0 26345dft: xc 5 5 5 0.14 0.15 0.15 0.15 0.15 0.15 2.95E-2 0.0 0.0 0.0 26346dft:xcrho 35 47 60 1.20E-2 1.55E-2 1.70E-2 1.35E-2 1.46E-2 1.52E-2 2.54E-4 0.0 0.0 0.0 26347dft:tabcd 35 47 60 1.80E-2 2.05E-2 2.30E-2 1.85E-2 1.99E-2 2.09E-2 3.49E-4 0.0 0.0 0.0 26348dft:ebf 35 47 60 1.10E-2 1.67E-2 2.10E-2 1.72E-2 1.87E-2 2.16E-2 3.60E-4 0.0 0.0 0.0 26349dft:excf 35 47 60 1.70E-2 2.05E-2 2.50E-2 2.13E-2 2.18E-2 2.25E-2 3.74E-4 0.0 0.0 0.0 26350dft:diag 6 6 6 0.0 0.0 0.0 4.04E-4 4.06E-4 4.08E-4 6.80E-5 0.0 0.0 0.0 26351dft:vcoul 5 5 5 0.0 0.0 0.0 3.65E-5 3.81E-5 3.93E-5 7.87E-6 0.0 0.0 0.0 26352dft:bld12 5 5 5 0.0 0.0 0.0 5.01E-4 5.02E-4 5.04E-4 1.01E-4 0.0 0.0 0.0 26353dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.76E-3 1.77E-3 1.77E-3 3.54E-4 0.0 0.0 0.0 26354dft:fockb 5 5 5 0.14 0.15 0.15 0.15 0.15 0.15 2.95E-2 0.0 0.0 0.0 26355dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.10E-3 1.14E-3 1.16E-3 2.82E-5 0.0 0.0 0.0 26356dft:scfen 1 1 1 2.00E-3 3.50E-3 4.00E-3 4.71E-3 4.71E-3 4.71E-3 4.71E-3 0.0 0.0 0.0 26357dft:scf 1 1 1 0.18 0.19 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 26358dft:total 1 1 1 0.19 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 26359 26360 The average no. of pstat calls per process was 2.69D+02 26361 with a timing overhead of 1.08D-04s 26362 26363 26364 Task times cpu: 0.2s wall: 0.2s 26365 26366 26367 NWChem Input Module 26368 ------------------- 26369 26370 26371 26372 NWChem DFT Module 26373 ----------------- 26374 26375 26376 26377 26378 Summary of "ao basis" -> "ao basis" (cartesian) 26379 ------------------------------------------------------------------------------ 26380 Tag Description Shells Functions and Types 26381 ---------------- ------------------------------ ------ --------------------- 26382 Ar user specified 8 19 4s3p1d 26383 26384 26385 Caching 1-el integrals 26386 26387 General Information 26388 ------------------- 26389 SCF calculation type: DFT 26390 Wavefunction type: closed shell. 26391 No. of atoms : 1 26392 No. of electrons : 18 26393 Alpha electrons : 9 26394 Beta electrons : 9 26395 Charge : 0 26396 Spin multiplicity: 1 26397 Use of symmetry is: off; symmetry adaption is: off 26398 Maximum number of iterations: 30 26399 AO basis - number of functions: 19 26400 number of shells: 8 26401 Convergence on energy requested: 1.00D-06 26402 Convergence on density requested: 1.00D-05 26403 Convergence on gradient requested: 5.00D-04 26404 26405 XC Information 26406 -------------- 26407 Slater Exchange Functional 1.000 local 26408 VWN V Correlation Functional 1.000 local 26409 26410 Grid Information 26411 ---------------- 26412 Grid used for XC integration: medium 26413 Radial quadrature: Mura-Knowles 26414 Angular quadrature: Lebedev. 26415 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 26416 --- ---------- --------- --------- --------- 26417 Ar 1.00 88 4.0 590 26418 Grid pruning is: on 26419 Number of quadrature shells: 88 26420 Spatial weights used: Erf1 26421 26422 Convergence Information 26423 ----------------------- 26424 Convergence aids based upon iterative change in 26425 total energy or number of iterations. 26426 Levelshifting, if invoked, occurs when the 26427 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 26428 DIIS, if invoked, will attempt to extrapolate 26429 using up to (NFOCK): 10 stored Fock matrices. 26430 26431 Damping( 0%) Levelshifting(0.5) DIIS 26432 --------------- ------------------- --------------- 26433 dE on: start ASAP start 26434 dE off: 2 iters 30 iters 30 iters 26435 26436 26437 Screening Tolerance Information 26438 ------------------------------- 26439 Density screening/tol_rho: 1.00D-10 26440 AO Gaussian exp screening on grid/accAOfunc: 14 26441 CD Gaussian exp screening on grid/accCDfunc: 20 26442 XC Gaussian exp screening on grid/accXCfunc: 20 26443 Schwarz screening/accCoul: 1.00D-08 26444 26445 ================================== 26446 === Current Density Functional === 26447 ================================== 26448 26449 0.42000000 Hartree-Fock Exchange 26450 1.00000000 BB1K (Y Zhao, BJ Lynch, DG Truhlar, J.Phys.Chem. A 108, 2715 (2004) doi:10.1021/jp049908s) 26451 26452 Superposition of Atomic Density Guess 26453 ------------------------------------- 26454 26455 Sum of atomic energies: -526.71772032 26456 26457 Non-variational initial energy 26458 ------------------------------ 26459 26460 Total energy = -526.717720 26461 1-e energy = -727.986939 26462 2-e energy = 201.269218 26463 HOMO = -0.592639 26464 LUMO = 0.610043 26465 26466 Time after variat. SCF: 15.4 26467 Time prior to 1st pass: 15.4 26468 26469 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 26470 Record size in doubles = 12289 No. of grid_pts per rec = 3070 26471 Max. records in memory = 6 Max. recs in file = 253312716 26472 26473 26474 Memory utilization after 1st SCF pass: 26475 Heap Space remaining (MW): 13.03 13031073 26476 Stack Space remaining (MW): 13.11 13107002 26477 26478 convergence iter energy DeltaE RMS-Dens Diis-err time 26479 ---------------- ----- ----------------- --------- --------- --------- ------ 26480 d= 0,ls=0.0,diis 1 -527.5339504845 -5.28D+02 5.45D-03 5.22D-02 15.4 26481 d= 0,ls=0.0,diis 2 -527.5351800056 -1.23D-03 2.55D-03 9.92D-04 15.5 26482 d= 0,ls=0.0,diis 3 -527.5352789280 -9.89D-05 8.66D-04 2.96D-04 15.5 26483 d= 0,ls=0.0,diis 4 -527.5353143094 -3.54D-05 9.22D-06 3.42D-08 15.5 26484 d= 0,ls=0.0,diis 5 -527.5353143132 -3.79D-09 4.44D-07 6.14D-11 15.6 26485 26486 26487 Total DFT energy = -527.535314313215 26488 One electron energy = -728.362421325763 26489 Coulomb energy = 231.761819183423 26490 Exchange-Corr. energy = -30.934712170875 26491 Nuclear repulsion energy = 0.000000000000 26492 26493 Numeric. integr. density = 18.000000111386 26494 26495 Total iterative time = 0.2s 26496 26497 26498 26499 DFT Final Molecular Orbital Analysis 26500 ------------------------------------ 26501 26502 Vector 1 Occ=2.000000D+00 E=-1.160742D+02 26503 MO Center= -6.7D-19, 1.3D-18, -7.0D-19, r^2= 2.8D-03 26504 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26505 ----- ------------ --------------- ----- ------------ --------------- 26506 1 0.996324 1 Ar s 26507 26508 Vector 2 Occ=2.000000D+00 E=-1.145610D+01 26509 MO Center= -7.9D-17, 6.5D-17, -6.0D-17, r^2= 5.7D-02 26510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26511 ----- ------------ --------------- ----- ------------ --------------- 26512 2 1.048547 1 Ar s 1 -0.312175 1 Ar s 26513 26514 Vector 3 Occ=2.000000D+00 E=-8.931053D+00 26515 MO Center= -1.0D-17, 1.5D-17, 2.8D-17, r^2= 4.9D-02 26516 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26517 ----- ------------ --------------- ----- ------------ --------------- 26518 5 0.708867 1 Ar px 7 -0.670274 1 Ar pz 26519 6 0.204211 1 Ar py 26520 26521 Vector 4 Occ=2.000000D+00 E=-8.931053D+00 26522 MO Center= 2.2D-17, -2.9D-18, 5.1D-17, r^2= 4.9D-02 26523 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26524 ----- ------------ --------------- ----- ------------ --------------- 26525 7 0.732195 1 Ar pz 5 0.605648 1 Ar px 26526 6 0.300905 1 Ar py 26527 26528 Vector 5 Occ=2.000000D+00 E=-8.931053D+00 26529 MO Center= 2.7D-17, -6.8D-17, -8.9D-18, r^2= 4.9D-02 26530 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26531 ----- ------------ --------------- ----- ------------ --------------- 26532 6 0.928017 1 Ar py 5 -0.352365 1 Ar px 26533 26534 Vector 6 Occ=2.000000D+00 E=-1.053432D+00 26535 MO Center= 8.9D-17, -1.4D-16, 4.3D-17, r^2= 6.5D-01 26536 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26537 ----- ------------ --------------- ----- ------------ --------------- 26538 3 0.640836 1 Ar s 4 0.450785 1 Ar s 26539 2 0.394497 1 Ar s 26540 26541 Vector 7 Occ=2.000000D+00 E=-4.764029D-01 26542 MO Center= -3.7D-17, -1.6D-16, 2.7D-17, r^2= 9.2D-01 26543 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26544 ----- ------------ --------------- ----- ------------ --------------- 26545 8 0.579441 1 Ar px 10 -0.578631 1 Ar pz 26546 11 0.233077 1 Ar px 13 -0.232751 1 Ar pz 26547 5 -0.224991 1 Ar px 7 0.224677 1 Ar pz 26548 26549 Vector 8 Occ=2.000000D+00 E=-4.764029D-01 26550 MO Center= -2.8D-17, -6.4D-17, -3.0D-16, r^2= 9.2D-01 26551 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26552 ----- ------------ --------------- ----- ------------ --------------- 26553 9 0.589800 1 Ar py 10 0.408691 1 Ar pz 26554 8 0.394772 1 Ar px 12 0.237244 1 Ar py 26555 6 -0.229014 1 Ar py 13 0.164394 1 Ar pz 26556 7 -0.158691 1 Ar pz 11 0.158795 1 Ar px 26557 5 -0.153286 1 Ar px 26558 26559 Vector 9 Occ=2.000000D+00 E=-4.764029D-01 26560 MO Center= -1.5D-16, -2.6D-16, 1.7D-16, r^2= 9.2D-01 26561 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26562 ----- ------------ --------------- ----- ------------ --------------- 26563 9 0.568068 1 Ar py 8 -0.423251 1 Ar px 26564 10 -0.410968 1 Ar pz 12 0.228502 1 Ar py 26565 6 -0.220575 1 Ar py 11 -0.170250 1 Ar px 26566 13 -0.165310 1 Ar pz 5 0.164344 1 Ar px 26567 7 0.159575 1 Ar pz 26568 26569 Vector 10 Occ=0.000000D+00 E= 4.773960D-01 26570 MO Center= 2.4D-16, -2.1D-16, 4.6D-16, r^2= 2.5D+00 26571 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26572 ----- ------------ --------------- ----- ------------ --------------- 26573 13 1.063511 1 Ar pz 10 -0.929564 1 Ar pz 26574 11 0.566951 1 Ar px 8 -0.495545 1 Ar px 26575 7 0.259151 1 Ar pz 26576 26577 Vector 11 Occ=0.000000D+00 E= 4.773960D-01 26578 MO Center= 1.1D-16, 6.6D-17, 2.6D-17, r^2= 2.5D+00 26579 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26580 ----- ------------ --------------- ----- ------------ --------------- 26581 11 1.003227 1 Ar px 8 -0.876873 1 Ar px 26582 13 -0.580079 1 Ar pz 10 0.507019 1 Ar pz 26583 12 -0.357328 1 Ar py 9 0.312323 1 Ar py 26584 5 0.244461 1 Ar px 26585 26586 Vector 12 Occ=0.000000D+00 E= 4.773960D-01 26587 MO Center= -2.8D-17, 2.4D-16, -7.6D-19, r^2= 2.5D+00 26588 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26589 ----- ------------ --------------- ----- ------------ --------------- 26590 12 1.151002 1 Ar py 9 -1.006036 1 Ar py 26591 11 0.377811 1 Ar px 8 -0.330226 1 Ar px 26592 6 0.280470 1 Ar py 26593 26594 Vector 13 Occ=0.000000D+00 E= 5.819388D-01 26595 MO Center= -3.3D-16, -1.0D-16, -2.9D-16, r^2= 1.7D+00 26596 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26597 ----- ------------ --------------- ----- ------------ --------------- 26598 4 1.962399 1 Ar s 3 -1.309998 1 Ar s 26599 14 -0.267817 1 Ar dxx 17 -0.267817 1 Ar dyy 26600 19 -0.267817 1 Ar dzz 26601 26602 Vector 14 Occ=0.000000D+00 E= 9.801735D-01 26603 MO Center= -6.6D-19, -4.1D-17, -2.9D-17, r^2= 5.8D-01 26604 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26605 ----- ------------ --------------- ----- ------------ --------------- 26606 17 0.921498 1 Ar dyy 19 -0.797066 1 Ar dzz 26607 26608 Vector 15 Occ=0.000000D+00 E= 9.801735D-01 26609 MO Center= -1.2D-16, -3.9D-17, 2.0D-17, r^2= 5.8D-01 26610 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26611 ----- ------------ --------------- ----- ------------ --------------- 26612 14 0.989938 1 Ar dxx 19 -0.602233 1 Ar dzz 26613 17 -0.387705 1 Ar dyy 26614 26615 Vector 16 Occ=0.000000D+00 E= 9.801735D-01 26616 MO Center= 6.5D-17, 2.5D-16, -3.6D-17, r^2= 5.8D-01 26617 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26618 ----- ------------ --------------- ----- ------------ --------------- 26619 15 1.705819 1 Ar dxy 16 -0.263084 1 Ar dxz 26620 26621 Vector 17 Occ=0.000000D+00 E= 9.801735D-01 26622 MO Center= 3.0D-16, 6.8D-16, 1.6D-16, r^2= 5.8D-01 26623 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26624 ----- ------------ --------------- ----- ------------ --------------- 26625 18 1.567978 1 Ar dyz 16 0.732951 1 Ar dxz 26626 26627 Vector 18 Occ=0.000000D+00 E= 9.801735D-01 26628 MO Center= -1.0D-16, 1.9D-17, -2.0D-16, r^2= 5.8D-01 26629 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26630 ----- ------------ --------------- ----- ------------ --------------- 26631 16 1.547106 1 Ar dxz 18 -0.723113 1 Ar dyz 26632 15 0.285015 1 Ar dxy 26633 26634 Vector 19 Occ=0.000000D+00 E= 4.328707D+00 26635 MO Center= -2.5D-18, -1.4D-17, 9.1D-18, r^2= 6.4D-01 26636 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26637 ----- ------------ --------------- ----- ------------ --------------- 26638 3 3.836045 1 Ar s 14 -2.023415 1 Ar dxx 26639 17 -2.023415 1 Ar dyy 19 -2.023415 1 Ar dzz 26640 4 0.905005 1 Ar s 2 0.677523 1 Ar s 26641 1 -0.197011 1 Ar s 26642 26643 ----------------------- 26644 Performance information 26645 ----------------------- 26646 26647 Timer overhead = 6.00D-07 seconds/call 26648 26649 Nr. of calls CPU time (s) Wall time (s) GFlops 26650 --------------- ------------------- ------------------------------ ------------------- 26651Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 26652dft: 1-e 5 5 5 0.0 0.0 0.0 2.26E-4 2.27E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 26653dft: gues 1 1 1 3.20E-2 3.25E-2 3.30E-2 3.38E-2 3.38E-2 3.38E-2 3.38E-2 0.0 0.0 0.0 26654dft: xc 5 5 5 0.17 0.17 0.17 0.17 0.17 0.17 3.45E-2 0.0 0.0 0.0 26655dft:xcrho 35 47 65 3.20E-2 3.42E-2 3.70E-2 3.34E-2 3.48E-2 3.59E-2 5.52E-4 0.0 0.0 0.0 26656dft:tabcd 35 47 65 1.90E-2 2.20E-2 2.40E-2 2.20E-2 2.25E-2 2.29E-2 3.52E-4 0.0 0.0 0.0 26657dft:ebf 35 47 65 1.30E-2 1.72E-2 2.00E-2 1.74E-2 1.89E-2 2.25E-2 3.46E-4 0.0 0.0 0.0 26658dft:excf 35 47 65 2.40E-2 2.47E-2 2.60E-2 2.28E-2 2.33E-2 2.38E-2 3.67E-4 0.0 0.0 0.0 26659dft:diag 6 6 6 0.0 0.0 0.0 4.03E-4 4.03E-4 4.04E-4 6.73E-5 0.0 0.0 0.0 26660dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.86E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 26661dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 5.04E-4 5.05E-4 5.05E-4 1.01E-4 0.0 0.0 0.0 26662dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.78E-3 1.78E-3 1.78E-3 3.56E-4 0.0 0.0 0.0 26663dft:fockb 5 5 5 0.17 0.17 0.17 0.17 0.17 0.17 3.46E-2 0.0 0.0 0.0 26664dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.09E-3 1.13E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 26665dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 4.73E-3 4.73E-3 4.73E-3 4.73E-3 0.0 0.0 0.0 26666dft:scf 1 1 1 0.21 0.21 0.21 0.22 0.22 0.22 0.22 0.0 0.0 0.0 26667dft:total 1 1 1 0.22 0.22 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 26668 26669 The average no. of pstat calls per process was 2.69D+02 26670 with a timing overhead of 1.61D-04s 26671 26672 26673 Task times cpu: 0.2s wall: 0.2s 26674 26675 26676 NWChem Input Module 26677 ------------------- 26678 26679 26680 26681 NWChem DFT Module 26682 ----------------- 26683 26684 26685 26686 26687 Summary of "ao basis" -> "ao basis" (cartesian) 26688 ------------------------------------------------------------------------------ 26689 Tag Description Shells Functions and Types 26690 ---------------- ------------------------------ ------ --------------------- 26691 Ar user specified 8 19 4s3p1d 26692 26693 26694 Caching 1-el integrals 26695 26696 General Information 26697 ------------------- 26698 SCF calculation type: DFT 26699 Wavefunction type: closed shell. 26700 No. of atoms : 1 26701 No. of electrons : 18 26702 Alpha electrons : 9 26703 Beta electrons : 9 26704 Charge : 0 26705 Spin multiplicity: 1 26706 Use of symmetry is: off; symmetry adaption is: off 26707 Maximum number of iterations: 30 26708 AO basis - number of functions: 19 26709 number of shells: 8 26710 Convergence on energy requested: 1.00D-06 26711 Convergence on density requested: 1.00D-05 26712 Convergence on gradient requested: 5.00D-04 26713 26714 XC Information 26715 -------------- 26716 Slater Exchange Functional 1.000 local 26717 VWN V Correlation Functional 1.000 local 26718 26719 Grid Information 26720 ---------------- 26721 Grid used for XC integration: medium 26722 Radial quadrature: Mura-Knowles 26723 Angular quadrature: Lebedev. 26724 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 26725 --- ---------- --------- --------- --------- 26726 Ar 1.00 88 4.0 590 26727 Grid pruning is: on 26728 Number of quadrature shells: 88 26729 Spatial weights used: Erf1 26730 26731 Convergence Information 26732 ----------------------- 26733 Convergence aids based upon iterative change in 26734 total energy or number of iterations. 26735 Levelshifting, if invoked, occurs when the 26736 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 26737 DIIS, if invoked, will attempt to extrapolate 26738 using up to (NFOCK): 10 stored Fock matrices. 26739 26740 Damping( 0%) Levelshifting(0.5) DIIS 26741 --------------- ------------------- --------------- 26742 dE on: start ASAP start 26743 dE off: 2 iters 30 iters 30 iters 26744 26745 26746 Screening Tolerance Information 26747 ------------------------------- 26748 Density screening/tol_rho: 1.00D-10 26749 AO Gaussian exp screening on grid/accAOfunc: 14 26750 CD Gaussian exp screening on grid/accCDfunc: 20 26751 XC Gaussian exp screening on grid/accXCfunc: 20 26752 Schwarz screening/accCoul: 1.00D-08 26753 26754 ================================== 26755 === Current Density Functional === 26756 ================================== 26757 26758 0.50000000 Hartree-Fock Exchange 26759 1.00000000 BECKEHANDH (AD Becke, J.Chem.Phys. 98, 1372 (1993) doi:10.1063/1.464304) 26760 26761 Superposition of Atomic Density Guess 26762 ------------------------------------- 26763 26764 Sum of atomic energies: -526.71772032 26765 26766 Non-variational initial energy 26767 ------------------------------ 26768 26769 Total energy = -526.717720 26770 1-e energy = -727.986939 26771 2-e energy = 201.269218 26772 HOMO = -0.592639 26773 LUMO = 0.610043 26774 26775 Time after variat. SCF: 15.6 26776 Time prior to 1st pass: 15.6 26777 26778 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 26779 Record size in doubles = 12289 No. of grid_pts per rec = 3070 26780 Max. records in memory = 6 Max. recs in file = 253312716 26781 26782 26783 Memory utilization after 1st SCF pass: 26784 Heap Space remaining (MW): 13.03 13031073 26785 Stack Space remaining (MW): 13.11 13107002 26786 26787 convergence iter energy DeltaE RMS-Dens Diis-err time 26788 ---------------- ----- ----------------- --------- --------- --------- ------ 26789 d= 0,ls=0.0,diis 1 -526.2899009909 -5.26D+02 3.98D-03 1.10D-01 15.6 26790 d= 0,ls=0.0,diis 2 -526.2913354166 -1.43D-03 2.20D-04 3.45D-05 15.7 26791 d= 0,ls=0.0,diis 3 -526.2913369472 -1.53D-06 5.37D-05 5.21D-07 15.7 26792 d= 0,ls=0.0,diis 4 -526.2913369865 -3.93D-08 1.85D-05 1.26D-07 15.7 26793 d= 0,ls=0.0,diis 5 -526.2913370017 -1.52D-08 7.62D-07 2.07D-10 15.7 26794 26795 26796 Total DFT energy = -526.291337001673 26797 One electron energy = -728.035399026264 26798 Coulomb energy = 231.405920298044 26799 Exchange-Corr. energy = -29.661858273453 26800 Nuclear repulsion energy = 0.000000000000 26801 26802 Numeric. integr. density = 18.000000116488 26803 26804 Total iterative time = 0.1s 26805 26806 26807 26808 DFT Final Molecular Orbital Analysis 26809 ------------------------------------ 26810 26811 Vector 1 Occ=2.000000D+00 E=-1.162050D+02 26812 MO Center= 4.4D-19, 2.4D-18, -2.7D-18, r^2= 2.8D-03 26813 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26814 ----- ------------ --------------- ----- ------------ --------------- 26815 1 0.996038 1 Ar s 26816 26817 Vector 2 Occ=2.000000D+00 E=-1.155173D+01 26818 MO Center= -8.8D-18, 8.1D-18, 1.2D-16, r^2= 5.7D-02 26819 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26820 ----- ------------ --------------- ----- ------------ --------------- 26821 2 1.047364 1 Ar s 1 -0.312445 1 Ar s 26822 26823 Vector 3 Occ=2.000000D+00 E=-9.008016D+00 26824 MO Center= 6.3D-18, 3.0D-17, 1.3D-17, r^2= 5.0D-02 26825 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26826 ----- ------------ --------------- ----- ------------ --------------- 26827 5 0.725549 1 Ar px 6 0.682770 1 Ar py 26828 26829 Vector 4 Occ=2.000000D+00 E=-9.008016D+00 26830 MO Center= 6.8D-18, -2.6D-17, 1.0D-17, r^2= 5.0D-02 26831 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26832 ----- ------------ --------------- ----- ------------ --------------- 26833 6 -0.714764 1 Ar py 5 0.673191 1 Ar px 26834 7 -0.168904 1 Ar pz 26835 26836 Vector 5 Occ=2.000000D+00 E=-9.008016D+00 26837 MO Center= -9.7D-18, 4.7D-17, -9.1D-17, r^2= 5.0D-02 26838 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26839 ----- ------------ --------------- ----- ------------ --------------- 26840 7 0.981869 1 Ar pz 26841 26842 Vector 6 Occ=2.000000D+00 E=-1.079997D+00 26843 MO Center= 3.4D-17, -5.8D-17, -1.7D-16, r^2= 6.6D-01 26844 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26845 ----- ------------ --------------- ----- ------------ --------------- 26846 3 0.641284 1 Ar s 4 0.458899 1 Ar s 26847 2 0.396664 1 Ar s 26848 26849 Vector 7 Occ=2.000000D+00 E=-4.865813D-01 26850 MO Center= 2.1D-18, 1.4D-16, -2.0D-17, r^2= 9.4D-01 26851 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26852 ----- ------------ --------------- ----- ------------ --------------- 26853 9 0.772271 1 Ar py 12 0.320253 1 Ar py 26854 6 -0.301319 1 Ar py 10 0.236955 1 Ar pz 26855 26856 Vector 8 Occ=2.000000D+00 E=-4.865813D-01 26857 MO Center= 4.5D-17, -4.6D-17, -5.6D-17, r^2= 9.4D-01 26858 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26859 ----- ------------ --------------- ----- ------------ --------------- 26860 10 0.681833 1 Ar pz 8 0.364193 1 Ar px 26861 13 0.282749 1 Ar pz 7 -0.266032 1 Ar pz 26862 9 -0.250007 1 Ar py 11 0.151027 1 Ar px 26863 26864 Vector 9 Occ=2.000000D+00 E=-4.865813D-01 26865 MO Center= -4.9D-17, -9.0D-17, 4.2D-17, r^2= 9.4D-01 26866 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26867 ----- ------------ --------------- ----- ------------ --------------- 26868 8 0.721051 1 Ar px 10 -0.372816 1 Ar pz 26869 11 0.299012 1 Ar px 5 -0.281334 1 Ar px 26870 13 -0.154603 1 Ar pz 26871 26872 Vector 10 Occ=0.000000D+00 E= 4.980422D-01 26873 MO Center= -1.2D-16, -2.4D-16, -5.6D-18, r^2= 2.5D+00 26874 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26875 ----- ------------ --------------- ----- ------------ --------------- 26876 12 1.193877 1 Ar py 9 -1.050236 1 Ar py 26877 6 0.293915 1 Ar py 26878 26879 Vector 11 Occ=0.000000D+00 E= 4.980422D-01 26880 MO Center= -4.6D-16, 1.2D-16, 9.9D-16, r^2= 2.5D+00 26881 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26882 ----- ------------ --------------- ----- ------------ --------------- 26883 13 1.092986 1 Ar pz 10 -0.961484 1 Ar pz 26884 11 -0.484831 1 Ar px 8 0.426499 1 Ar px 26885 7 0.269077 1 Ar pz 12 0.189687 1 Ar py 26886 9 -0.166865 1 Ar py 26887 26888 Vector 12 Occ=0.000000D+00 E= 4.980422D-01 26889 MO Center= 7.1D-16, -1.5D-17, 3.0D-16, r^2= 2.5D+00 26890 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26891 ----- ------------ --------------- ----- ------------ --------------- 26892 11 1.100738 1 Ar px 8 -0.968303 1 Ar px 26893 13 0.499699 1 Ar pz 10 -0.439578 1 Ar pz 26894 5 0.270985 1 Ar px 26895 26896 Vector 13 Occ=0.000000D+00 E= 6.078314D-01 26897 MO Center= -2.6D-16, 1.6D-16, -1.3D-15, r^2= 1.7D+00 26898 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26899 ----- ------------ --------------- ----- ------------ --------------- 26900 4 1.961939 1 Ar s 3 -1.307406 1 Ar s 26901 14 -0.270400 1 Ar dxx 17 -0.270400 1 Ar dyy 26902 19 -0.270400 1 Ar dzz 26903 26904 Vector 14 Occ=0.000000D+00 E= 1.032798D+00 26905 MO Center= -1.1D-17, -5.8D-17, 2.0D-17, r^2= 5.8D-01 26906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26907 ----- ------------ --------------- ----- ------------ --------------- 26908 18 1.669237 1 Ar dyz 16 0.418458 1 Ar dxz 26909 26910 Vector 15 Occ=0.000000D+00 E= 1.032798D+00 26911 MO Center= 1.2D-17, -3.6D-17, 2.5D-17, r^2= 5.8D-01 26912 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26913 ----- ------------ --------------- ----- ------------ --------------- 26914 17 0.972333 1 Ar dyy 19 -0.669983 1 Ar dzz 26915 14 -0.302350 1 Ar dxx 18 0.157983 1 Ar dyz 26916 26917 Vector 16 Occ=0.000000D+00 E= 1.032798D+00 26918 MO Center= -8.9D-17, -9.6D-18, 1.4D-16, r^2= 5.8D-01 26919 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26920 ----- ------------ --------------- ----- ------------ --------------- 26921 14 0.951075 1 Ar dxx 19 -0.731245 1 Ar dzz 26922 17 -0.219830 1 Ar dyy 26923 26924 Vector 17 Occ=0.000000D+00 E= 1.032798D+00 26925 MO Center= -1.6D-16, 1.0D-17, -1.8D-17, r^2= 5.8D-01 26926 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26927 ----- ------------ --------------- ----- ------------ --------------- 26928 15 1.608637 1 Ar dxy 16 -0.614383 1 Ar dxz 26929 18 0.174113 1 Ar dyz 26930 26931 Vector 18 Occ=0.000000D+00 E= 1.032798D+00 26932 MO Center= -9.0D-17, 4.1D-17, 4.1D-17, r^2= 5.8D-01 26933 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26934 ----- ------------ --------------- ----- ------------ --------------- 26935 16 1.563463 1 Ar dxz 15 0.636237 1 Ar dxy 26936 18 -0.374446 1 Ar dyz 26937 26938 Vector 19 Occ=0.000000D+00 E= 4.405503D+00 26939 MO Center= -1.3D-17, 1.0D-17, 1.1D-17, r^2= 6.4D-01 26940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26941 ----- ------------ --------------- ----- ------------ --------------- 26942 3 3.836891 1 Ar s 14 -2.023097 1 Ar dxx 26943 17 -2.023097 1 Ar dyy 19 -2.023097 1 Ar dzz 26944 4 0.901921 1 Ar s 2 0.678074 1 Ar s 26945 1 -0.197590 1 Ar s 26946 26947 ----------------------- 26948 Performance information 26949 ----------------------- 26950 26951 Timer overhead = 6.00D-07 seconds/call 26952 26953 Nr. of calls CPU time (s) Wall time (s) GFlops 26954 --------------- ------------------- ------------------------------ ------------------- 26955Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 26956dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.26E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 26957dft: gues 1 1 1 3.30E-2 3.37E-2 3.40E-2 3.33E-2 3.33E-2 3.33E-2 3.33E-2 0.0 0.0 0.0 26958dft: xc 5 5 5 9.20E-2 9.20E-2 9.20E-2 9.28E-2 9.28E-2 9.28E-2 1.86E-2 0.0 0.0 0.0 26959dft:xcrho 40 47 55 1.00E-3 5.75E-3 8.00E-3 5.99E-3 6.20E-3 6.51E-3 1.18E-4 0.0 0.0 0.0 26960dft:tabcd 40 47 55 7.00E-3 8.75E-3 1.10E-2 4.30E-3 4.41E-3 4.56E-3 8.29E-5 0.0 0.0 0.0 26961dft:ebf 40 47 55 4.00E-3 5.25E-3 9.00E-3 5.58E-3 5.76E-3 6.02E-3 1.09E-4 0.0 0.0 0.0 26962dft:excf 40 47 55 3.00E-3 6.00E-3 8.00E-3 7.50E-3 7.82E-3 8.17E-3 1.49E-4 0.0 0.0 0.0 26963dft:diag 6 6 6 0.0 0.0 0.0 4.00E-4 4.01E-4 4.04E-4 6.74E-5 0.0 0.0 0.0 26964dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.83E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 26965dft:bld12 5 5 5 0.0 0.0 0.0 4.90E-4 4.92E-4 4.93E-4 9.86E-5 0.0 0.0 0.0 26966dft:diis 5 5 5 0.0 0.0 0.0 1.73E-3 1.73E-3 1.73E-3 3.46E-4 0.0 0.0 0.0 26967dft:fockb 5 5 5 9.20E-2 9.20E-2 9.20E-2 9.32E-2 9.32E-2 9.32E-2 1.86E-2 0.0 0.0 0.0 26968dft:dgemm 41 41 41 3.00E-3 3.00E-3 3.00E-3 1.10E-3 1.14E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 26969dft:scfen 1 1 1 0.0 2.75E-3 4.00E-3 4.61E-3 4.62E-3 4.62E-3 4.62E-3 0.0 0.0 0.0 26970dft:scf 1 1 1 0.13 0.13 0.13 0.14 0.14 0.14 0.14 0.0 0.0 0.0 26971dft:total 1 1 1 0.14 0.15 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 26972 26973 The average no. of pstat calls per process was 2.69D+02 26974 with a timing overhead of 1.61D-04s 26975 26976 26977 Task times cpu: 0.1s wall: 0.2s 26978 26979 26980 NWChem Input Module 26981 ------------------- 26982 26983 26984 26985 NWChem DFT Module 26986 ----------------- 26987 26988 26989 26990 26991 Summary of "ao basis" -> "ao basis" (cartesian) 26992 ------------------------------------------------------------------------------ 26993 Tag Description Shells Functions and Types 26994 ---------------- ------------------------------ ------ --------------------- 26995 Ar user specified 8 19 4s3p1d 26996 26997 26998 Caching 1-el integrals 26999 27000 General Information 27001 ------------------- 27002 SCF calculation type: DFT 27003 Wavefunction type: closed shell. 27004 No. of atoms : 1 27005 No. of electrons : 18 27006 Alpha electrons : 9 27007 Beta electrons : 9 27008 Charge : 0 27009 Spin multiplicity: 1 27010 Use of symmetry is: off; symmetry adaption is: off 27011 Maximum number of iterations: 30 27012 AO basis - number of functions: 19 27013 number of shells: 8 27014 Convergence on energy requested: 1.00D-06 27015 Convergence on density requested: 1.00D-05 27016 Convergence on gradient requested: 5.00D-04 27017 27018 XC Information 27019 -------------- 27020 Slater Exchange Functional 1.000 local 27021 VWN V Correlation Functional 1.000 local 27022 27023 Grid Information 27024 ---------------- 27025 Grid used for XC integration: medium 27026 Radial quadrature: Mura-Knowles 27027 Angular quadrature: Lebedev. 27028 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 27029 --- ---------- --------- --------- --------- 27030 Ar 1.00 88 4.0 590 27031 Grid pruning is: on 27032 Number of quadrature shells: 88 27033 Spatial weights used: Erf1 27034 27035 Convergence Information 27036 ----------------------- 27037 Convergence aids based upon iterative change in 27038 total energy or number of iterations. 27039 Levelshifting, if invoked, occurs when the 27040 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 27041 DIIS, if invoked, will attempt to extrapolate 27042 using up to (NFOCK): 10 stored Fock matrices. 27043 27044 Damping( 0%) Levelshifting(0.5) DIIS 27045 --------------- ------------------- --------------- 27046 dE on: start ASAP start 27047 dE off: 2 iters 30 iters 30 iters 27048 27049 27050 Screening Tolerance Information 27051 ------------------------------- 27052 Density screening/tol_rho: 1.00D-10 27053 AO Gaussian exp screening on grid/accAOfunc: 14 27054 CD Gaussian exp screening on grid/accCDfunc: 20 27055 XC Gaussian exp screening on grid/accXCfunc: 20 27056 Schwarz screening/accCoul: 1.00D-08 27057 27058 ================================== 27059 === Current Density Functional === 27060 ================================== 27061 27062 0.50000000 Hartree-Fock Exchange 27063 1.00000000 BHLYP (BHANDHLYP, Gaussian inc.) 27064 27065 Superposition of Atomic Density Guess 27066 ------------------------------------- 27067 27068 Sum of atomic energies: -526.71772032 27069 27070 Non-variational initial energy 27071 ------------------------------ 27072 27073 Total energy = -526.717720 27074 1-e energy = -727.986939 27075 2-e energy = 201.269218 27076 HOMO = -0.592639 27077 LUMO = 0.610043 27078 27079 Time after variat. SCF: 15.8 27080 Time prior to 1st pass: 15.8 27081 27082 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 27083 Record size in doubles = 12289 No. of grid_pts per rec = 3070 27084 Max. records in memory = 6 Max. recs in file = 253312716 27085 27086 27087 Memory utilization after 1st SCF pass: 27088 Heap Space remaining (MW): 13.03 13031073 27089 Stack Space remaining (MW): 13.11 13107002 27090 27091 convergence iter energy DeltaE RMS-Dens Diis-err time 27092 ---------------- ----- ----------------- --------- --------- --------- ------ 27093 d= 0,ls=0.0,diis 1 -527.4703135701 -5.27D+02 3.62D-03 5.01D-02 15.8 27094 d= 0,ls=0.0,diis 2 -527.4713051174 -9.92D-04 1.20D-03 2.13D-04 15.8 27095 d= 0,ls=0.0,diis 3 -527.4713282829 -2.32D-05 4.14D-04 7.13D-05 15.8 27096 d= 0,ls=0.0,diis 4 -527.4713366294 -8.35D-06 1.29D-05 5.84D-08 15.9 27097 d= 0,ls=0.0,diis 5 -527.4713366353 -5.91D-09 7.94D-07 1.58D-10 15.9 27098 27099 27100 Total DFT energy = -527.471336635340 27101 One electron energy = -728.200955492592 27102 Coulomb energy = 231.587814259629 27103 Exchange-Corr. energy = -30.858195402377 27104 Nuclear repulsion energy = 0.000000000000 27105 27106 Numeric. integr. density = 18.000000114708 27107 27108 Total iterative time = 0.1s 27109 27110 27111 27112 DFT Final Molecular Orbital Analysis 27113 ------------------------------------ 27114 27115 Vector 1 Occ=2.000000D+00 E=-1.164534D+02 27116 MO Center= -2.6D-18, 9.6D-19, -1.6D-18, r^2= 2.8D-03 27117 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27118 ----- ------------ --------------- ----- ------------ --------------- 27119 1 0.996298 1 Ar s 27120 27121 Vector 2 Occ=2.000000D+00 E=-1.159114D+01 27122 MO Center= -4.9D-17, 2.9D-17, 3.6D-17, r^2= 5.7D-02 27123 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27124 ----- ------------ --------------- ----- ------------ --------------- 27125 2 1.048613 1 Ar s 1 -0.312288 1 Ar s 27126 27127 Vector 3 Occ=2.000000D+00 E=-9.033322D+00 27128 MO Center= 5.4D-17, 2.5D-17, -3.6D-17, r^2= 5.0D-02 27129 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27130 ----- ------------ --------------- ----- ------------ --------------- 27131 5 0.884222 1 Ar px 7 -0.439911 1 Ar pz 27132 27133 Vector 4 Occ=2.000000D+00 E=-9.033322D+00 27134 MO Center= 1.2D-17, -4.1D-18, 2.7D-17, r^2= 5.0D-02 27135 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27136 ----- ------------ --------------- ----- ------------ --------------- 27137 7 -0.666816 1 Ar pz 6 0.607608 1 Ar py 27138 5 -0.423536 1 Ar px 27139 27140 Vector 5 Occ=2.000000D+00 E=-9.033322D+00 27141 MO Center= -1.9D-17, -9.5D-19, -2.4D-17, r^2= 5.0D-02 27142 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27143 ----- ------------ --------------- ----- ------------ --------------- 27144 6 0.778578 1 Ar py 7 0.595859 1 Ar pz 27145 5 0.178832 1 Ar px 27146 27147 Vector 6 Occ=2.000000D+00 E=-1.094038D+00 27148 MO Center= -1.3D-16, -2.1D-16, 3.8D-18, r^2= 6.5D-01 27149 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27150 ----- ------------ --------------- ----- ------------ --------------- 27151 3 0.646135 1 Ar s 4 0.453881 1 Ar s 27152 2 0.395834 1 Ar s 27153 27154 Vector 7 Occ=2.000000D+00 E=-4.978790D-01 27155 MO Center= 1.3D-16, 1.0D-16, 6.8D-17, r^2= 9.3D-01 27156 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27157 ----- ------------ --------------- ----- ------------ --------------- 27158 8 0.626241 1 Ar px 9 0.472665 1 Ar py 27159 11 0.256980 1 Ar px 5 -0.243731 1 Ar px 27160 10 0.219443 1 Ar pz 12 0.193959 1 Ar py 27161 6 -0.183960 1 Ar py 27162 27163 Vector 8 Occ=2.000000D+00 E=-4.978790D-01 27164 MO Center= -9.2D-17, 2.2D-16, -4.2D-16, r^2= 9.3D-01 27165 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27166 ----- ------------ --------------- ----- ------------ --------------- 27167 10 0.770513 1 Ar pz 13 0.316182 1 Ar pz 27168 7 -0.299881 1 Ar pz 9 -0.252478 1 Ar py 27169 27170 Vector 9 Occ=2.000000D+00 E=-4.978790D-01 27171 MO Center= -9.5D-17, 3.5D-17, 1.3D-16, r^2= 9.3D-01 27172 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27173 ----- ------------ --------------- ----- ------------ --------------- 27174 9 0.613668 1 Ar py 8 -0.515031 1 Ar px 27175 12 0.251820 1 Ar py 6 -0.238838 1 Ar py 27176 11 -0.211344 1 Ar px 5 0.200449 1 Ar px 27177 27178 Vector 10 Occ=0.000000D+00 E= 4.857122D-01 27179 MO Center= -5.0D-16, -9.6D-17, -6.5D-17, r^2= 2.5D+00 27180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27181 ----- ------------ --------------- ----- ------------ --------------- 27182 11 1.202313 1 Ar px 8 -1.055310 1 Ar px 27183 5 0.294697 1 Ar px 27184 27185 Vector 11 Occ=0.000000D+00 E= 4.857122D-01 27186 MO Center= 1.3D-16, -1.2D-15, -3.1D-16, r^2= 2.5D+00 27187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27188 ----- ------------ --------------- ----- ------------ --------------- 27189 12 1.158616 1 Ar py 9 -1.016955 1 Ar py 27190 13 0.328478 1 Ar pz 10 -0.288316 1 Ar pz 27191 6 0.283986 1 Ar py 27192 27193 Vector 12 Occ=0.000000D+00 E= 4.857122D-01 27194 MO Center= -8.3D-17, -3.4D-16, 1.4D-15, r^2= 2.5D+00 27195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27196 ----- ------------ --------------- ----- ------------ --------------- 27197 13 1.161490 1 Ar pz 10 -1.019478 1 Ar pz 27198 12 -0.337058 1 Ar py 9 0.295847 1 Ar py 27199 7 0.284691 1 Ar pz 27200 27201 Vector 13 Occ=0.000000D+00 E= 5.979193D-01 27202 MO Center= 5.0D-16, 1.7D-15, -8.2D-16, r^2= 1.7D+00 27203 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27204 ----- ------------ --------------- ----- ------------ --------------- 27205 4 1.962947 1 Ar s 3 -1.306632 1 Ar s 27206 14 -0.269874 1 Ar dxx 17 -0.269874 1 Ar dyy 27207 19 -0.269874 1 Ar dzz 27208 27209 Vector 14 Occ=0.000000D+00 E= 1.020787D+00 27210 MO Center= -4.7D-17, 2.1D-17, -1.3D-16, r^2= 5.8D-01 27211 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27212 ----- ------------ --------------- ----- ------------ --------------- 27213 19 0.954568 1 Ar dzz 14 -0.732569 1 Ar dxx 27214 17 -0.221999 1 Ar dyy 27215 27216 Vector 15 Occ=0.000000D+00 E= 1.020787D+00 27217 MO Center= -1.3D-17, -1.8D-16, -4.7D-17, r^2= 5.8D-01 27218 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27219 ----- ------------ --------------- ----- ------------ --------------- 27220 17 0.968520 1 Ar dyy 14 -0.679058 1 Ar dxx 27221 19 -0.289462 1 Ar dzz 16 0.163830 1 Ar dxz 27222 27223 Vector 16 Occ=0.000000D+00 E= 1.020787D+00 27224 MO Center= -1.6D-16, -8.2D-17, 3.2D-17, r^2= 5.8D-01 27225 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27226 ----- ------------ --------------- ----- ------------ --------------- 27227 15 1.340417 1 Ar dxy 18 -1.012608 1 Ar dyz 27228 16 -0.400557 1 Ar dxz 27229 27230 Vector 17 Occ=0.000000D+00 E= 1.020787D+00 27231 MO Center= 9.4D-17, -1.8D-16, 1.8D-16, r^2= 5.8D-01 27232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27233 ----- ------------ --------------- ----- ------------ --------------- 27234 18 1.266970 1 Ar dyz 15 1.094917 1 Ar dxy 27235 16 0.436101 1 Ar dxz 27236 27237 Vector 18 Occ=0.000000D+00 E= 1.020787D+00 27238 MO Center= 2.2D-16, -8.5D-17, -2.8D-17, r^2= 5.8D-01 27239 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27240 ----- ------------ --------------- ----- ------------ --------------- 27241 16 1.618869 1 Ar dxz 18 -0.600746 1 Ar dyz 27242 27243 Vector 19 Occ=0.000000D+00 E= 4.391222D+00 27244 MO Center= -3.8D-17, -4.0D-18, 4.9D-19, r^2= 6.4D-01 27245 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27246 ----- ------------ --------------- ----- ------------ --------------- 27247 3 3.836298 1 Ar s 14 -2.023150 1 Ar dxx 27248 17 -2.023150 1 Ar dyy 19 -2.023150 1 Ar dzz 27249 4 0.902265 1 Ar s 2 0.676637 1 Ar s 27250 1 -0.196853 1 Ar s 27251 27252 ----------------------- 27253 Performance information 27254 ----------------------- 27255 27256 Timer overhead = 4.00D-07 seconds/call 27257 27258 Nr. of calls CPU time (s) Wall time (s) GFlops 27259 --------------- ------------------- ------------------------------ ------------------- 27260Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 27261dft: 1-e 5 5 5 0.0 0.0 0.0 2.29E-4 2.31E-4 2.33E-4 4.66E-5 0.0 0.0 0.0 27262dft: gues 1 1 1 3.20E-2 3.22E-2 3.30E-2 3.34E-2 3.34E-2 3.34E-2 3.34E-2 0.0 0.0 0.0 27263dft: xc 5 5 5 0.13 0.14 0.14 0.14 0.14 0.14 2.80E-2 0.0 0.0 0.0 27264dft:xcrho 40 47 55 1.10E-2 1.42E-2 1.70E-2 1.36E-2 1.46E-2 1.53E-2 2.78E-4 0.0 0.0 0.0 27265dft:tabcd 40 47 55 1.60E-2 1.92E-2 2.10E-2 1.95E-2 2.04E-2 2.13E-2 3.87E-4 0.0 0.0 0.0 27266dft:ebf 40 47 55 1.30E-2 1.77E-2 2.30E-2 1.68E-2 1.86E-2 2.16E-2 3.92E-4 0.0 0.0 0.0 27267dft:excf 40 47 55 1.30E-2 1.47E-2 1.70E-2 1.41E-2 1.47E-2 1.53E-2 2.77E-4 0.0 0.0 0.0 27268dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 4.10E-4 4.10E-4 4.11E-4 6.85E-5 0.0 0.0 0.0 27269dft:vcoul 5 5 5 0.0 0.0 0.0 3.46E-5 3.70E-5 3.96E-5 7.92E-6 0.0 0.0 0.0 27270dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 5.04E-4 5.05E-4 5.06E-4 1.01E-4 0.0 0.0 0.0 27271dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 1.78E-3 1.78E-3 1.78E-3 3.56E-4 0.0 0.0 0.0 27272dft:fockb 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.81E-2 0.0 0.0 0.0 27273dft:dgemm 41 41 41 0.0 0.0 0.0 1.09E-3 1.14E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 27274dft:scfen 1 1 1 0.0 3.75E-3 5.00E-3 4.65E-3 4.65E-3 4.65E-3 4.65E-3 0.0 0.0 0.0 27275dft:scf 1 1 1 0.17 0.18 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 27276dft:total 1 1 1 0.18 0.19 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 27277 27278 The average no. of pstat calls per process was 2.69D+02 27279 with a timing overhead of 1.08D-04s 27280 27281 27282 Task times cpu: 0.2s wall: 0.2s 27283 27284 27285 NWChem Input Module 27286 ------------------- 27287 27288 27289 27290 NWChem DFT Module 27291 ----------------- 27292 27293 27294 27295 27296 Summary of "ao basis" -> "ao basis" (cartesian) 27297 ------------------------------------------------------------------------------ 27298 Tag Description Shells Functions and Types 27299 ---------------- ------------------------------ ------ --------------------- 27300 Ar user specified 8 19 4s3p1d 27301 27302 27303 Caching 1-el integrals 27304 27305 General Information 27306 ------------------- 27307 SCF calculation type: DFT 27308 Wavefunction type: closed shell. 27309 No. of atoms : 1 27310 No. of electrons : 18 27311 Alpha electrons : 9 27312 Beta electrons : 9 27313 Charge : 0 27314 Spin multiplicity: 1 27315 Use of symmetry is: off; symmetry adaption is: off 27316 Maximum number of iterations: 30 27317 AO basis - number of functions: 19 27318 number of shells: 8 27319 Convergence on energy requested: 1.00D-06 27320 Convergence on density requested: 1.00D-05 27321 Convergence on gradient requested: 5.00D-04 27322 27323 XC Information 27324 -------------- 27325 Slater Exchange Functional 1.000 local 27326 VWN V Correlation Functional 1.000 local 27327 27328 Grid Information 27329 ---------------- 27330 Grid used for XC integration: medium 27331 Radial quadrature: Mura-Knowles 27332 Angular quadrature: Lebedev. 27333 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 27334 --- ---------- --------- --------- --------- 27335 Ar 1.00 88 4.0 590 27336 Grid pruning is: on 27337 Number of quadrature shells: 88 27338 Spatial weights used: Erf1 27339 27340 Convergence Information 27341 ----------------------- 27342 Convergence aids based upon iterative change in 27343 total energy or number of iterations. 27344 Levelshifting, if invoked, occurs when the 27345 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 27346 DIIS, if invoked, will attempt to extrapolate 27347 using up to (NFOCK): 10 stored Fock matrices. 27348 27349 Damping( 0%) Levelshifting(0.5) DIIS 27350 --------------- ------------------- --------------- 27351 dE on: start ASAP start 27352 dE off: 2 iters 30 iters 30 iters 27353 27354 27355 Screening Tolerance Information 27356 ------------------------------- 27357 Density screening/tol_rho: 1.00D-10 27358 AO Gaussian exp screening on grid/accAOfunc: 14 27359 CD Gaussian exp screening on grid/accCDfunc: 20 27360 XC Gaussian exp screening on grid/accXCfunc: 20 27361 Schwarz screening/accCoul: 1.00D-08 27362 27363 ================================== 27364 === Current Density Functional === 27365 ================================== 27366 27367 1.00000000 BOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) 27368 27369 Superposition of Atomic Density Guess 27370 ------------------------------------- 27371 27372 Sum of atomic energies: -526.71772032 27373 27374 Non-variational initial energy 27375 ------------------------------ 27376 27377 Total energy = -526.717720 27378 1-e energy = -727.986939 27379 2-e energy = 201.269218 27380 HOMO = -0.592639 27381 LUMO = 0.610043 27382 27383 Time after variat. SCF: 15.9 27384 Time prior to 1st pass: 15.9 27385 27386 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 27387 Record size in doubles = 12289 No. of grid_pts per rec = 3070 27388 Max. records in memory = 6 Max. recs in file = 253312716 27389 27390 27391 Memory utilization after 1st SCF pass: 27392 Heap Space remaining (MW): 13.03 13031073 27393 Stack Space remaining (MW): 13.11 13107002 27394 27395 convergence iter energy DeltaE RMS-Dens Diis-err time 27396 ---------------- ----- ----------------- --------- --------- --------- ------ 27397 d= 0,ls=0.0,diis 1 -527.4408031302 -5.27D+02 6.97D-03 1.97D-01 16.0 27398 d= 0,ls=0.0,diis 2 -527.4442979603 -3.49D-03 3.02D-03 1.08D-03 16.0 27399 d= 0,ls=0.0,diis 3 -527.4443449015 -4.69D-05 1.38D-03 7.46D-04 16.0 27400 d= 0,ls=0.0,diis 4 -527.4444403954 -9.55D-05 2.67D-05 2.59D-07 16.1 27401 d= 0,ls=0.0,diis 5 -527.4444404324 -3.69D-08 1.36D-08 5.73D-14 16.1 27402 27403 27404 Total DFT energy = -527.444440432378 27405 One electron energy = -728.151510160324 27406 Coulomb energy = 231.524170060952 27407 Exchange-Corr. energy = -30.817100333005 27408 Nuclear repulsion energy = 0.000000000000 27409 27410 Numeric. integr. density = 18.000000114026 27411 27412 Total iterative time = 0.1s 27413 27414 27415 27416 DFT Final Molecular Orbital Analysis 27417 ------------------------------------ 27418 27419 Vector 1 Occ=2.000000D+00 E=-1.142542D+02 27420 MO Center= -2.3D-19, 1.4D-18, -3.4D-20, r^2= 2.8D-03 27421 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27422 ----- ------------ --------------- ----- ------------ --------------- 27423 1 0.996264 1 Ar s 27424 27425 Vector 2 Occ=2.000000D+00 E=-1.082667D+01 27426 MO Center= -4.8D-17, -2.3D-17, -4.7D-17, r^2= 5.8D-02 27427 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27428 ----- ------------ --------------- ----- ------------ --------------- 27429 2 1.044580 1 Ar s 1 -0.310816 1 Ar s 27430 27431 Vector 3 Occ=2.000000D+00 E=-8.452603D+00 27432 MO Center= 4.1D-17, 5.5D-17, 3.7D-17, r^2= 5.0D-02 27433 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27434 ----- ------------ --------------- ----- ------------ --------------- 27435 6 0.739745 1 Ar py 5 0.526894 1 Ar px 27436 7 0.406842 1 Ar pz 27437 27438 Vector 4 Occ=2.000000D+00 E=-8.452603D+00 27439 MO Center= 1.2D-17, -2.2D-18, -1.1D-17, r^2= 5.0D-02 27440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27441 ----- ------------ --------------- ----- ------------ --------------- 27442 5 0.753298 1 Ar px 7 -0.620252 1 Ar pz 27443 6 -0.195423 1 Ar py 27444 27445 Vector 5 Occ=2.000000D+00 E=-8.452603D+00 27446 MO Center= 2.4D-17, 9.6D-18, 1.9D-17, r^2= 5.0D-02 27447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27448 ----- ------------ --------------- ----- ------------ --------------- 27449 7 -0.663421 1 Ar pz 6 0.636355 1 Ar py 27450 5 -0.381164 1 Ar px 27451 27452 Vector 6 Occ=2.000000D+00 E=-8.735777D-01 27453 MO Center= 8.3D-18, 3.3D-17, 2.8D-16, r^2= 6.5D-01 27454 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27455 ----- ------------ --------------- ----- ------------ --------------- 27456 3 0.653856 1 Ar s 4 0.451097 1 Ar s 27457 2 0.400977 1 Ar s 27458 27459 Vector 7 Occ=2.000000D+00 E=-3.688229D-01 27460 MO Center= -4.0D-17, -1.4D-16, -9.3D-17, r^2= 9.3D-01 27461 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27462 ----- ------------ --------------- ----- ------------ --------------- 27463 9 0.569306 1 Ar py 10 0.557847 1 Ar pz 27464 12 0.232679 1 Ar py 13 0.227996 1 Ar pz 27465 6 -0.223335 1 Ar py 7 -0.218840 1 Ar pz 27466 8 0.172685 1 Ar px 27467 27468 Vector 8 Occ=2.000000D+00 E=-3.688229D-01 27469 MO Center= 2.5D-17, 6.8D-17, 3.9D-17, r^2= 9.3D-01 27470 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27471 ----- ------------ --------------- ----- ------------ --------------- 27472 8 0.761933 1 Ar px 11 0.311407 1 Ar px 27473 5 -0.298902 1 Ar px 9 -0.285483 1 Ar py 27474 27475 Vector 9 Occ=2.000000D+00 E=-3.688229D-01 27476 MO Center= 9.8D-17, -3.8D-17, -5.6D-17, r^2= 9.3D-01 27477 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27478 ----- ------------ --------------- ----- ------------ --------------- 27479 10 0.592326 1 Ar pz 9 -0.509423 1 Ar py 27480 13 0.242088 1 Ar pz 8 -0.234007 1 Ar px 27481 7 -0.232366 1 Ar pz 12 -0.208205 1 Ar py 27482 6 0.199844 1 Ar py 27483 27484 Vector 10 Occ=0.000000D+00 E= 4.022315D-01 27485 MO Center= -4.2D-16, 2.2D-15, -6.7D-17, r^2= 2.5D+00 27486 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27487 ----- ------------ --------------- ----- ------------ --------------- 27488 12 1.188632 1 Ar py 9 -1.042385 1 Ar py 27489 6 0.292981 1 Ar py 11 -0.232071 1 Ar px 27490 8 0.203517 1 Ar px 27491 27492 Vector 11 Occ=0.000000D+00 E= 4.022315D-01 27493 MO Center= -2.5D-15, -4.8D-16, -7.0D-17, r^2= 2.5D+00 27494 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27495 ----- ------------ --------------- ----- ------------ --------------- 27496 11 1.188838 1 Ar px 8 -1.042566 1 Ar px 27497 5 0.293032 1 Ar px 12 0.232818 1 Ar py 27498 9 -0.204172 1 Ar py 27499 27500 Vector 12 Occ=0.000000D+00 E= 4.022315D-01 27501 MO Center= 1.8D-16, -7.2D-17, -2.6D-15, r^2= 2.5D+00 27502 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27503 ----- ------------ --------------- ----- ------------ --------------- 27504 13 1.210860 1 Ar pz 10 -1.061878 1 Ar pz 27505 7 0.298460 1 Ar pz 27506 27507 Vector 13 Occ=0.000000D+00 E= 5.002031D-01 27508 MO Center= 2.8D-15, -1.4D-15, 2.6D-15, r^2= 1.7D+00 27509 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27510 ----- ------------ --------------- ----- ------------ --------------- 27511 4 1.956637 1 Ar s 3 -1.335766 1 Ar s 27512 14 -0.253769 1 Ar dxx 17 -0.253769 1 Ar dyy 27513 19 -0.253769 1 Ar dzz 27514 27515 Vector 14 Occ=0.000000D+00 E= 8.630383D-01 27516 MO Center= 8.5D-17, -3.9D-17, 1.3D-16, r^2= 5.8D-01 27517 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27518 ----- ------------ --------------- ----- ------------ --------------- 27519 19 0.977750 1 Ar dzz 14 -0.519863 1 Ar dxx 27520 17 -0.457886 1 Ar dyy 18 -0.330090 1 Ar dyz 27521 27522 Vector 15 Occ=0.000000D+00 E= 8.630383D-01 27523 MO Center= 6.8D-17, -3.6D-16, -1.8D-17, r^2= 5.8D-01 27524 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27525 ----- ------------ --------------- ----- ------------ --------------- 27526 17 -0.875965 1 Ar dyy 14 0.852238 1 Ar dxx 27527 27528 Vector 16 Occ=0.000000D+00 E= 8.630383D-01 27529 MO Center= 1.3D-16, 4.2D-17, -4.0D-17, r^2= 5.8D-01 27530 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27531 ----- ------------ --------------- ----- ------------ --------------- 27532 16 1.292845 1 Ar dxz 15 -1.054922 1 Ar dxy 27533 18 0.424571 1 Ar dyz 27534 27535 Vector 17 Occ=0.000000D+00 E= 8.630383D-01 27536 MO Center= 2.0D-18, 5.8D-17, 1.6D-16, r^2= 5.8D-01 27537 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27538 ----- ------------ --------------- ----- ------------ --------------- 27539 18 1.224557 1 Ar dyz 16 -0.986261 1 Ar dxz 27540 15 -0.663436 1 Ar dxy 19 0.167262 1 Ar dzz 27541 27542 Vector 18 Occ=0.000000D+00 E= 8.630383D-01 27543 MO Center= 1.2D-17, 7.2D-17, 3.2D-17, r^2= 5.8D-01 27544 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27545 ----- ------------ --------------- ----- ------------ --------------- 27546 15 1.194464 1 Ar dxy 18 1.096113 1 Ar dyz 27547 16 0.595841 1 Ar dxz 27548 27549 Vector 19 Occ=0.000000D+00 E= 4.143238D+00 27550 MO Center= 1.3D-17, -1.9D-18, 6.5D-17, r^2= 6.5D-01 27551 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27552 ----- ------------ --------------- ----- ------------ --------------- 27553 3 3.825051 1 Ar s 14 -2.025279 1 Ar dxx 27554 17 -2.025279 1 Ar dyy 19 -2.025279 1 Ar dzz 27555 4 0.917241 1 Ar s 2 0.679834 1 Ar s 27556 1 -0.197389 1 Ar s 27557 27558 ----------------------- 27559 Performance information 27560 ----------------------- 27561 27562 Timer overhead = 5.00D-07 seconds/call 27563 27564 Nr. of calls CPU time (s) Wall time (s) GFlops 27565 --------------- ------------------- ------------------------------ ------------------- 27566Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 27567dft: 1-e 5 5 5 0.0 0.0 0.0 2.28E-4 2.28E-4 2.29E-4 4.58E-5 0.0 0.0 0.0 27568dft: gues 1 1 1 3.10E-2 3.30E-2 3.40E-2 3.37E-2 3.37E-2 3.37E-2 3.37E-2 0.0 0.0 0.0 27569dft: xc 5 5 5 0.13 0.13 0.14 0.14 0.14 0.14 2.82E-2 0.0 0.0 0.0 27570dft:xcrho 40 47 55 1.20E-2 1.52E-2 1.70E-2 1.35E-2 1.46E-2 1.53E-2 2.78E-4 0.0 0.0 0.0 27571dft:tabcd 40 47 55 1.60E-2 1.92E-2 2.30E-2 1.94E-2 2.00E-2 2.10E-2 3.82E-4 0.0 0.0 0.0 27572dft:ebf 40 47 55 1.70E-2 1.87E-2 2.00E-2 1.68E-2 1.86E-2 2.15E-2 3.91E-4 0.0 0.0 0.0 27573dft:excf 40 47 55 1.50E-2 1.70E-2 2.00E-2 1.69E-2 2.03E-2 2.87E-2 5.23E-4 0.0 0.0 0.0 27574dft:diag 6 6 6 0.0 0.0 0.0 3.96E-4 3.97E-4 3.99E-4 6.65E-5 0.0 0.0 0.0 27575dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.91E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 27576dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 5.05E-4 5.06E-4 5.07E-4 1.01E-4 0.0 0.0 0.0 27577dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.76E-3 1.77E-3 1.77E-3 3.53E-4 0.0 0.0 0.0 27578dft:fockb 5 5 5 0.13 0.13 0.14 0.14 0.14 0.14 2.83E-2 0.0 0.0 0.0 27579dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.10E-3 1.14E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 27580dft:scfen 1 1 1 2.00E-3 4.25E-3 5.00E-3 4.68E-3 4.68E-3 4.68E-3 4.68E-3 0.0 0.0 0.0 27581dft:scf 1 1 1 0.17 0.18 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 27582dft:total 1 1 1 0.19 0.19 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 27583 27584 The average no. of pstat calls per process was 2.69D+02 27585 with a timing overhead of 1.34D-04s 27586 27587 27588 Task times cpu: 0.2s wall: 0.2s 27589 27590 27591 NWChem Input Module 27592 ------------------- 27593 27594 27595 27596 NWChem DFT Module 27597 ----------------- 27598 27599 27600 27601 27602 Summary of "ao basis" -> "ao basis" (cartesian) 27603 ------------------------------------------------------------------------------ 27604 Tag Description Shells Functions and Types 27605 ---------------- ------------------------------ ------ --------------------- 27606 Ar user specified 8 19 4s3p1d 27607 27608 27609 Caching 1-el integrals 27610 27611 General Information 27612 ------------------- 27613 SCF calculation type: DFT 27614 Wavefunction type: closed shell. 27615 No. of atoms : 1 27616 No. of electrons : 18 27617 Alpha electrons : 9 27618 Beta electrons : 9 27619 Charge : 0 27620 Spin multiplicity: 1 27621 Use of symmetry is: off; symmetry adaption is: off 27622 Maximum number of iterations: 30 27623 AO basis - number of functions: 19 27624 number of shells: 8 27625 Convergence on energy requested: 1.00D-06 27626 Convergence on density requested: 1.00D-05 27627 Convergence on gradient requested: 5.00D-04 27628 27629 XC Information 27630 -------------- 27631 Slater Exchange Functional 1.000 local 27632 VWN V Correlation Functional 1.000 local 27633 27634 Grid Information 27635 ---------------- 27636 Grid used for XC integration: medium 27637 Radial quadrature: Mura-Knowles 27638 Angular quadrature: Lebedev. 27639 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 27640 --- ---------- --------- --------- --------- 27641 Ar 1.00 88 4.0 590 27642 Grid pruning is: on 27643 Number of quadrature shells: 88 27644 Spatial weights used: Erf1 27645 27646 Convergence Information 27647 ----------------------- 27648 Convergence aids based upon iterative change in 27649 total energy or number of iterations. 27650 Levelshifting, if invoked, occurs when the 27651 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 27652 DIIS, if invoked, will attempt to extrapolate 27653 using up to (NFOCK): 10 stored Fock matrices. 27654 27655 Damping( 0%) Levelshifting(0.5) DIIS 27656 --------------- ------------------- --------------- 27657 dE on: start ASAP start 27658 dE off: 2 iters 30 iters 30 iters 27659 27660 27661 Screening Tolerance Information 27662 ------------------------------- 27663 Density screening/tol_rho: 1.00D-10 27664 AO Gaussian exp screening on grid/accAOfunc: 14 27665 CD Gaussian exp screening on grid/accCDfunc: 20 27666 XC Gaussian exp screening on grid/accXCfunc: 20 27667 Schwarz screening/accCoul: 1.00D-08 27668 27669 ================================== 27670 === Current Density Functional === 27671 ================================== 27672 27673 0.42800000 Hartree-Fock Exchange 27674 1.00000000 MPW1K (BJ Lynch, PL Fast, M Harris, DG Truhlar, J.Phys.Chem. A 104, 4811 (2000) doi:10.1021/jp000497z) 27675 27676 Superposition of Atomic Density Guess 27677 ------------------------------------- 27678 27679 Sum of atomic energies: -526.71772032 27680 27681 Non-variational initial energy 27682 ------------------------------ 27683 27684 Total energy = -526.717720 27685 1-e energy = -727.986939 27686 2-e energy = 201.269218 27687 HOMO = -0.592639 27688 LUMO = 0.610043 27689 27690 Time after variat. SCF: 16.1 27691 Time prior to 1st pass: 16.1 27692 27693 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 27694 Record size in doubles = 12289 No. of grid_pts per rec = 3070 27695 Max. records in memory = 6 Max. recs in file = 253312716 27696 27697 27698 Memory utilization after 1st SCF pass: 27699 Heap Space remaining (MW): 13.03 13031073 27700 Stack Space remaining (MW): 13.11 13107002 27701 27702 convergence iter energy DeltaE RMS-Dens Diis-err time 27703 ---------------- ----- ----------------- --------- --------- --------- ------ 27704 d= 0,ls=0.0,diis 1 -527.4910367104 -5.27D+02 4.59D-03 5.39D-02 16.2 27705 d= 0,ls=0.0,diis 2 -527.4921752878 -1.14D-03 1.91D-03 5.58D-04 16.2 27706 d= 0,ls=0.0,diis 3 -527.4922314632 -5.62D-05 6.49D-04 1.68D-04 16.3 27707 d= 0,ls=0.0,diis 4 -527.4922511631 -1.97D-05 6.80D-06 1.91D-08 16.3 27708 d= 0,ls=0.0,diis 5 -527.4922511651 -2.04D-09 2.82D-07 2.70D-11 16.3 27709 27710 27711 Total DFT energy = -527.492251165110 27712 One electron energy = -728.295662825007 27713 Coulomb energy = 231.689622025826 27714 Exchange-Corr. energy = -30.886210365929 27715 Nuclear repulsion energy = 0.000000000000 27716 27717 Numeric. integr. density = 18.000000112239 27718 27719 Total iterative time = 0.2s 27720 27721 27722 27723 DFT Final Molecular Orbital Analysis 27724 ------------------------------------ 27725 27726 Vector 1 Occ=2.000000D+00 E=-1.161142D+02 27727 MO Center= -5.0D-19, -5.3D-19, -1.8D-18, r^2= 2.8D-03 27728 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27729 ----- ------------ --------------- ----- ------------ --------------- 27730 1 0.996287 1 Ar s 27731 27732 Vector 2 Occ=2.000000D+00 E=-1.148497D+01 27733 MO Center= 3.5D-17, -3.3D-18, -1.1D-17, r^2= 5.7D-02 27734 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27735 ----- ------------ --------------- ----- ------------ --------------- 27736 2 1.048539 1 Ar s 1 -0.312256 1 Ar s 27737 27738 Vector 3 Occ=2.000000D+00 E=-8.949818D+00 27739 MO Center= -3.9D-17, 3.8D-17, 3.1D-19, r^2= 5.0D-02 27740 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27741 ----- ------------ --------------- ----- ------------ --------------- 27742 5 0.852826 1 Ar px 6 -0.458741 1 Ar py 27743 7 -0.235137 1 Ar pz 27744 27745 Vector 4 Occ=2.000000D+00 E=-8.949818D+00 27746 MO Center= 2.6D-17, 1.5D-17, -1.8D-17, r^2= 5.0D-02 27747 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27748 ----- ------------ --------------- ----- ------------ --------------- 27749 7 0.906435 1 Ar pz 6 -0.413103 1 Ar py 27750 27751 Vector 5 Occ=2.000000D+00 E=-8.949818D+00 27752 MO Center= -9.0D-18, 1.4D-17, 2.8D-17, r^2= 5.0D-02 27753 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27754 ----- ------------ --------------- ----- ------------ --------------- 27755 6 0.782271 1 Ar py 5 0.514748 1 Ar px 27756 7 0.340782 1 Ar pz 27757 27758 Vector 6 Occ=2.000000D+00 E=-1.070359D+00 27759 MO Center= 1.5D-16, -2.4D-16, -9.6D-17, r^2= 6.5D-01 27760 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27761 ----- ------------ --------------- ----- ------------ --------------- 27762 3 0.638787 1 Ar s 4 0.453552 1 Ar s 27763 2 0.394894 1 Ar s 27764 27765 Vector 7 Occ=2.000000D+00 E=-4.868654D-01 27766 MO Center= 1.3D-16, 9.3D-17, 6.5D-17, r^2= 9.3D-01 27767 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27768 ----- ------------ --------------- ----- ------------ --------------- 27769 10 0.562640 1 Ar pz 8 0.492320 1 Ar px 27770 9 0.331644 1 Ar py 13 0.227489 1 Ar pz 27771 7 -0.218855 1 Ar pz 11 0.199057 1 Ar px 27772 5 -0.191502 1 Ar px 27773 27774 Vector 8 Occ=2.000000D+00 E=-4.868654D-01 27775 MO Center= 1.8D-17, -3.2D-17, 4.2D-17, r^2= 9.3D-01 27776 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27777 ----- ------------ --------------- ----- ------------ --------------- 27778 8 0.571755 1 Ar px 10 -0.572029 1 Ar pz 27779 11 0.231175 1 Ar px 13 -0.231285 1 Ar pz 27780 5 -0.222401 1 Ar px 7 0.222507 1 Ar pz 27781 27782 Vector 9 Occ=2.000000D+00 E=-4.868654D-01 27783 MO Center= -1.6D-16, 2.2D-16, -1.1D-16, r^2= 9.3D-01 27784 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27785 ----- ------------ --------------- ----- ------------ --------------- 27786 9 0.737654 1 Ar py 8 -0.315669 1 Ar px 27787 12 0.298252 1 Ar py 6 -0.286932 1 Ar py 27788 10 -0.158588 1 Ar pz 27789 27790 Vector 10 Occ=0.000000D+00 E= 4.802592D-01 27791 MO Center= -1.3D-15, 1.6D-16, 9.7D-17, r^2= 2.5D+00 27792 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27793 ----- ------------ --------------- ----- ------------ --------------- 27794 11 1.191890 1 Ar px 8 -1.042901 1 Ar px 27795 5 0.291066 1 Ar px 12 -0.218630 1 Ar py 27796 9 0.191301 1 Ar py 27797 27798 Vector 11 Occ=0.000000D+00 E= 4.802592D-01 27799 MO Center= 4.0D-17, 1.2D-15, -2.2D-15, r^2= 2.5D+00 27800 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27801 ----- ------------ --------------- ----- ------------ --------------- 27802 13 1.062577 1 Ar pz 10 -0.929752 1 Ar pz 27803 12 -0.579172 1 Ar py 9 0.506774 1 Ar py 27804 7 0.259487 1 Ar pz 27805 27806 Vector 12 Occ=0.000000D+00 E= 4.802592D-01 27807 MO Center= -6.0D-16, -3.0D-15, -1.7D-15, r^2= 2.5D+00 27808 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27809 ----- ------------ --------------- ----- ------------ --------------- 27810 12 1.042387 1 Ar py 9 -0.912085 1 Ar py 27811 13 0.582522 1 Ar pz 10 -0.509705 1 Ar pz 27812 6 0.254556 1 Ar py 11 0.209542 1 Ar px 27813 8 -0.183349 1 Ar px 27814 27815 Vector 13 Occ=0.000000D+00 E= 5.832341D-01 27816 MO Center= 1.9D-15, 1.4D-15, 3.8D-15, r^2= 1.7D+00 27817 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27818 ----- ------------ --------------- ----- ------------ --------------- 27819 4 1.961801 1 Ar s 3 -1.310710 1 Ar s 27820 14 -0.267937 1 Ar dxx 17 -0.267937 1 Ar dyy 27821 19 -0.267937 1 Ar dzz 27822 27823 Vector 14 Occ=0.000000D+00 E= 9.885065D-01 27824 MO Center= 1.8D-17, 1.3D-17, -7.6D-18, r^2= 5.8D-01 27825 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27826 ----- ------------ --------------- ----- ------------ --------------- 27827 19 0.941315 1 Ar dzz 14 -0.760724 1 Ar dxx 27828 17 -0.180591 1 Ar dyy 27829 27830 Vector 15 Occ=0.000000D+00 E= 9.885065D-01 27831 MO Center= -4.0D-17, -2.9D-17, -6.4D-18, r^2= 5.8D-01 27832 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27833 ----- ------------ --------------- ----- ------------ --------------- 27834 17 0.983327 1 Ar dyy 14 -0.647933 1 Ar dxx 27835 19 -0.335394 1 Ar dzz 27836 27837 Vector 16 Occ=0.000000D+00 E= 9.885065D-01 27838 MO Center= 1.3D-16, 7.2D-17, -6.3D-17, r^2= 5.8D-01 27839 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27840 ----- ------------ --------------- ----- ------------ --------------- 27841 16 1.200529 1 Ar dxz 18 1.152812 1 Ar dyz 27842 15 0.477986 1 Ar dxy 27843 27844 Vector 17 Occ=0.000000D+00 E= 9.885065D-01 27845 MO Center= 6.7D-17, 2.0D-16, -2.2D-16, r^2= 5.8D-01 27846 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27847 ----- ------------ --------------- ----- ------------ --------------- 27848 15 1.402031 1 Ar dxy 16 -0.936027 1 Ar dxz 27849 18 0.393752 1 Ar dyz 27850 27851 Vector 18 Occ=0.000000D+00 E= 9.885065D-01 27852 MO Center= 1.8D-18, 3.7D-17, 1.2D-16, r^2= 5.8D-01 27853 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27854 ----- ------------ --------------- ----- ------------ --------------- 27855 18 1.230606 1 Ar dyz 15 -0.897181 1 Ar dxy 27856 16 -0.823609 1 Ar dxz 27857 27858 Vector 19 Occ=0.000000D+00 E= 4.358006D+00 27859 MO Center= 1.3D-18, -7.8D-18, -1.9D-17, r^2= 6.4D-01 27860 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27861 ----- ------------ --------------- ----- ------------ --------------- 27862 3 3.836139 1 Ar s 14 -2.023396 1 Ar dxx 27863 17 -2.023396 1 Ar dyy 19 -2.023396 1 Ar dzz 27864 4 0.904919 1 Ar s 2 0.677306 1 Ar s 27865 1 -0.196980 1 Ar s 27866 27867 ----------------------- 27868 Performance information 27869 ----------------------- 27870 27871 Timer overhead = 5.00D-07 seconds/call 27872 27873 Nr. of calls CPU time (s) Wall time (s) GFlops 27874 --------------- ------------------- ------------------------------ ------------------- 27875Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 27876dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.38E-4 2.39E-4 2.40E-4 4.80E-5 0.0 0.0 0.0 27877dft: gues 1 1 1 3.10E-2 3.25E-2 3.30E-2 3.38E-2 3.38E-2 3.38E-2 3.38E-2 0.0 0.0 0.0 27878dft: xc 5 5 5 0.15 0.18 0.19 0.20 0.20 0.20 3.91E-2 0.0 0.0 0.0 27879dft:xcrho 35 47 65 1.20E-2 1.30E-2 1.40E-2 1.39E-2 1.46E-2 1.51E-2 2.33E-4 0.0 0.0 0.0 27880dft:tabcd 35 47 65 1.60E-2 1.97E-2 2.30E-2 1.87E-2 2.03E-2 2.23E-2 3.42E-4 0.0 0.0 0.0 27881dft:ebf 35 47 65 1.40E-2 1.70E-2 2.00E-2 1.69E-2 2.38E-2 3.80E-2 5.84E-4 0.0 0.0 0.0 27882dft:excf 35 47 65 2.60E-2 2.87E-2 3.10E-2 2.79E-2 2.87E-2 2.97E-2 4.57E-4 0.0 0.0 0.0 27883dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 4.07E-4 4.08E-4 4.09E-4 6.82E-5 0.0 0.0 0.0 27884dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.84E-5 4.05E-5 8.11E-6 0.0 0.0 0.0 27885dft:bld12 5 5 5 0.0 0.0 0.0 5.01E-4 5.02E-4 5.03E-4 1.01E-4 0.0 0.0 0.0 27886dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.77E-3 1.77E-3 1.78E-3 3.55E-4 0.0 0.0 0.0 27887dft:fockb 5 5 5 0.15 0.18 0.19 0.20 0.20 0.20 3.92E-2 0.0 0.0 0.0 27888dft:dgemm 41 41 41 0.0 0.0 0.0 1.09E-3 1.13E-3 1.14E-3 2.79E-5 0.0 0.0 0.0 27889dft:scfen 1 1 1 1.00E-3 3.75E-3 5.00E-3 4.73E-3 4.73E-3 4.73E-3 4.73E-3 0.0 0.0 0.0 27890dft:scf 1 1 1 0.20 0.22 0.23 0.24 0.24 0.24 0.24 0.0 0.0 0.0 27891dft:total 1 1 1 0.21 0.23 0.24 0.25 0.25 0.25 0.25 0.0 0.0 0.0 27892 27893 The average no. of pstat calls per process was 2.69D+02 27894 with a timing overhead of 1.34D-04s 27895 27896 27897 Task times cpu: 0.2s wall: 0.3s 27898 27899 27900 NWChem Input Module 27901 ------------------- 27902 27903 27904 27905 NWChem DFT Module 27906 ----------------- 27907 27908 27909 27910 27911 Summary of "ao basis" -> "ao basis" (cartesian) 27912 ------------------------------------------------------------------------------ 27913 Tag Description Shells Functions and Types 27914 ---------------- ------------------------------ ------ --------------------- 27915 Ar user specified 8 19 4s3p1d 27916 27917 27918 Caching 1-el integrals 27919 27920 General Information 27921 ------------------- 27922 SCF calculation type: DFT 27923 Wavefunction type: closed shell. 27924 No. of atoms : 1 27925 No. of electrons : 18 27926 Alpha electrons : 9 27927 Beta electrons : 9 27928 Charge : 0 27929 Spin multiplicity: 1 27930 Use of symmetry is: off; symmetry adaption is: off 27931 Maximum number of iterations: 30 27932 AO basis - number of functions: 19 27933 number of shells: 8 27934 Convergence on energy requested: 1.00D-06 27935 Convergence on density requested: 1.00D-05 27936 Convergence on gradient requested: 5.00D-04 27937 27938 XC Information 27939 -------------- 27940 Slater Exchange Functional 1.000 local 27941 VWN V Correlation Functional 1.000 local 27942 27943 Grid Information 27944 ---------------- 27945 Grid used for XC integration: medium 27946 Radial quadrature: Mura-Knowles 27947 Angular quadrature: Lebedev. 27948 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 27949 --- ---------- --------- --------- --------- 27950 Ar 1.00 88 4.0 590 27951 Grid pruning is: on 27952 Number of quadrature shells: 88 27953 Spatial weights used: Erf1 27954 27955 Convergence Information 27956 ----------------------- 27957 Convergence aids based upon iterative change in 27958 total energy or number of iterations. 27959 Levelshifting, if invoked, occurs when the 27960 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 27961 DIIS, if invoked, will attempt to extrapolate 27962 using up to (NFOCK): 10 stored Fock matrices. 27963 27964 Damping( 0%) Levelshifting(0.5) DIIS 27965 --------------- ------------------- --------------- 27966 dE on: start ASAP start 27967 dE off: 2 iters 30 iters 30 iters 27968 27969 27970 Screening Tolerance Information 27971 ------------------------------- 27972 Density screening/tol_rho: 1.00D-10 27973 AO Gaussian exp screening on grid/accAOfunc: 14 27974 CD Gaussian exp screening on grid/accCDfunc: 20 27975 XC Gaussian exp screening on grid/accXCfunc: 20 27976 Schwarz screening/accCoul: 1.00D-08 27977 27978 ================================== 27979 === Current Density Functional === 27980 ================================== 27981 27982 0.31000000 Hartree-Fock Exchange 27983 1.00000000 MPW1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) 27984 27985 Superposition of Atomic Density Guess 27986 ------------------------------------- 27987 27988 Sum of atomic energies: -526.71772032 27989 27990 Non-variational initial energy 27991 ------------------------------ 27992 27993 Total energy = -526.717720 27994 1-e energy = -727.986939 27995 2-e energy = 201.269218 27996 HOMO = -0.592639 27997 LUMO = 0.610043 27998 27999 Time after variat. SCF: 16.4 28000 Time prior to 1st pass: 16.4 28001 28002 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 28003 Record size in doubles = 12289 No. of grid_pts per rec = 3070 28004 Max. records in memory = 6 Max. recs in file = 253312716 28005 28006 28007 Memory utilization after 1st SCF pass: 28008 Heap Space remaining (MW): 13.03 13031073 28009 Stack Space remaining (MW): 13.11 13107002 28010 28011 convergence iter energy DeltaE RMS-Dens Diis-err time 28012 ---------------- ----- ----------------- --------- --------- --------- ------ 28013 d= 0,ls=0.0,diis 1 -527.5384547577 -5.28D+02 5.93D-03 7.77D-02 16.4 28014 d= 0,ls=0.0,diis 2 -527.5400684518 -1.61D-03 3.00D-03 1.19D-03 16.5 28015 d= 0,ls=0.0,diis 3 -527.5401779091 -1.09D-04 1.12D-03 4.97D-04 16.5 28016 d= 0,ls=0.0,diis 4 -527.5402387013 -6.08D-05 1.62D-05 1.02D-07 16.5 28017 d= 0,ls=0.0,diis 5 -527.5402387137 -1.24D-08 4.60D-07 7.26D-11 16.6 28018 28019 28020 Total DFT energy = -527.540238713709 28021 One electron energy = -728.333038265335 28022 Coulomb energy = 231.727567278849 28023 Exchange-Corr. energy = -30.934767727224 28024 Nuclear repulsion energy = 0.000000000000 28025 28026 Numeric. integr. density = 18.000000111722 28027 28028 Total iterative time = 0.2s 28029 28030 28031 28032 DFT Final Molecular Orbital Analysis 28033 ------------------------------------ 28034 28035 Vector 1 Occ=2.000000D+00 E=-1.155966D+02 28036 MO Center= 5.5D-19, 2.2D-20, -2.4D-18, r^2= 2.8D-03 28037 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28038 ----- ------------ --------------- ----- ------------ --------------- 28039 1 0.996318 1 Ar s 28040 28041 Vector 2 Occ=2.000000D+00 E=-1.128971D+01 28042 MO Center= -1.2D-17, 4.9D-17, -2.2D-17, r^2= 5.7D-02 28043 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28044 ----- ------------ --------------- ----- ------------ --------------- 28045 2 1.047612 1 Ar s 1 -0.311833 1 Ar s 28046 28047 Vector 3 Occ=2.000000D+00 E=-8.805741D+00 28048 MO Center= 1.8D-17, -1.3D-17, 2.2D-17, r^2= 5.0D-02 28049 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28050 ----- ------------ --------------- ----- ------------ --------------- 28051 7 0.872839 1 Ar pz 6 -0.465715 1 Ar py 28052 28053 Vector 4 Occ=2.000000D+00 E=-8.805741D+00 28054 MO Center= 1.6D-17, -1.1D-17, 6.5D-19, r^2= 5.0D-02 28055 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28056 ----- ------------ --------------- ----- ------------ --------------- 28057 5 0.875105 1 Ar px 6 0.459457 1 Ar py 28058 28059 Vector 5 Occ=2.000000D+00 E=-8.805741D+00 28060 MO Center= 2.1D-18, -2.5D-17, 1.1D-17, r^2= 5.0D-02 28061 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28062 ----- ------------ --------------- ----- ------------ --------------- 28063 6 0.751554 1 Ar py 5 -0.461442 1 Ar px 28064 7 0.463748 1 Ar pz 28065 28066 Vector 6 Occ=2.000000D+00 E=-1.005496D+00 28067 MO Center= 6.6D-17, -1.4D-16, -1.6D-16, r^2= 6.5D-01 28068 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28069 ----- ------------ --------------- ----- ------------ --------------- 28070 3 0.644194 1 Ar s 4 0.449897 1 Ar s 28071 2 0.395878 1 Ar s 28072 28073 Vector 7 Occ=2.000000D+00 E=-4.485655D-01 28074 MO Center= -8.1D-18, -5.7D-17, 2.5D-17, r^2= 9.3D-01 28075 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28076 ----- ------------ --------------- ----- ------------ --------------- 28077 10 0.798492 1 Ar pz 13 0.321849 1 Ar pz 28078 7 -0.310665 1 Ar pz 8 0.180058 1 Ar px 28079 28080 Vector 8 Occ=2.000000D+00 E=-4.485655D-01 28081 MO Center= 8.9D-17, 9.0D-17, -4.3D-17, r^2= 9.3D-01 28082 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28083 ----- ------------ --------------- ----- ------------ --------------- 28084 9 0.618878 1 Ar py 8 0.522262 1 Ar px 28085 12 0.249452 1 Ar py 6 -0.240784 1 Ar py 28086 11 0.210509 1 Ar px 5 -0.203194 1 Ar px 28087 28088 Vector 9 Occ=2.000000D+00 E=-4.485655D-01 28089 MO Center= -1.5D-16, -4.0D-17, 7.1D-17, r^2= 9.3D-01 28090 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28091 ----- ------------ --------------- ----- ------------ --------------- 28092 8 0.604016 1 Ar px 9 -0.535723 1 Ar py 28093 11 0.243462 1 Ar px 5 -0.235001 1 Ar px 28094 12 -0.215935 1 Ar py 6 0.208431 1 Ar py 28095 28096 Vector 10 Occ=0.000000D+00 E= 4.550967D-01 28097 MO Center= 9.1D-17, -6.0D-17, -8.1D-16, r^2= 2.5D+00 28098 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28099 ----- ------------ --------------- ----- ------------ --------------- 28100 13 1.202974 1 Ar pz 10 -1.051910 1 Ar pz 28101 7 0.293744 1 Ar pz 28102 28103 Vector 11 Occ=0.000000D+00 E= 4.550967D-01 28104 MO Center= 1.9D-16, -1.2D-16, 6.2D-17, r^2= 2.5D+00 28105 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28106 ----- ------------ --------------- ----- ------------ --------------- 28107 11 1.197685 1 Ar px 8 -1.047285 1 Ar px 28108 5 0.292453 1 Ar px 13 0.151723 1 Ar pz 28109 28110 Vector 12 Occ=0.000000D+00 E= 4.550967D-01 28111 MO Center= -3.3D-16, -3.5D-15, 1.9D-17, r^2= 2.5D+00 28112 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28113 ----- ------------ --------------- ----- ------------ --------------- 28114 12 1.206970 1 Ar py 9 -1.055404 1 Ar py 28115 6 0.294720 1 Ar py 28116 28117 Vector 13 Occ=0.000000D+00 E= 5.589750D-01 28118 MO Center= 1.3D-16, 3.6D-15, 7.9D-16, r^2= 1.7D+00 28119 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28120 ----- ------------ --------------- ----- ------------ --------------- 28121 4 1.961082 1 Ar s 3 -1.316510 1 Ar s 28122 14 -0.264124 1 Ar dxx 17 -0.264124 1 Ar dyy 28123 19 -0.264124 1 Ar dzz 28124 28125 Vector 14 Occ=0.000000D+00 E= 9.451911D-01 28126 MO Center= 4.6D-17, 5.4D-18, 8.3D-17, r^2= 5.8D-01 28127 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28128 ----- ------------ --------------- ----- ------------ --------------- 28129 19 0.917218 1 Ar dzz 14 -0.801683 1 Ar dxx 28130 28131 Vector 15 Occ=0.000000D+00 E= 9.451911D-01 28132 MO Center= -1.4D-16, -3.0D-16, 1.0D-17, r^2= 5.8D-01 28133 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28134 ----- ------------ --------------- ----- ------------ --------------- 28135 17 0.986621 1 Ar dyy 14 -0.591342 1 Ar dxx 28136 19 -0.395279 1 Ar dzz 16 -0.188476 1 Ar dxz 28137 28138 Vector 16 Occ=0.000000D+00 E= 9.451911D-01 28139 MO Center= -2.8D-17, 3.0D-17, 6.3D-18, r^2= 5.8D-01 28140 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28141 ----- ------------ --------------- ----- ------------ --------------- 28142 16 1.517760 1 Ar dxz 15 0.609223 1 Ar dxy 28143 18 -0.533549 1 Ar dyz 28144 28145 Vector 17 Occ=0.000000D+00 E= 9.451911D-01 28146 MO Center= -2.3D-16, 2.7D-16, -8.0D-17, r^2= 5.8D-01 28147 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28148 ----- ------------ --------------- ----- ------------ --------------- 28149 15 1.532284 1 Ar dxy 16 -0.730906 1 Ar dxz 28150 18 -0.336948 1 Ar dyz 28151 28152 Vector 18 Occ=0.000000D+00 E= 9.451911D-01 28153 MO Center= 1.5D-17, 1.4D-16, 3.2D-17, r^2= 5.8D-01 28154 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28155 ----- ------------ --------------- ----- ------------ --------------- 28156 18 1.612698 1 Ar dyz 15 0.522357 1 Ar dxy 28157 16 0.353058 1 Ar dxz 28158 28159 Vector 19 Occ=0.000000D+00 E= 4.271535D+00 28160 MO Center= -3.7D-17, -3.1D-18, 2.1D-17, r^2= 6.5D-01 28161 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28162 ----- ------------ --------------- ----- ------------ --------------- 28163 3 3.833286 1 Ar s 14 -2.023916 1 Ar dxx 28164 17 -2.023916 1 Ar dyy 19 -2.023916 1 Ar dzz 28165 4 0.908295 1 Ar s 2 0.678168 1 Ar s 28166 1 -0.197110 1 Ar s 28167 28168 ----------------------- 28169 Performance information 28170 ----------------------- 28171 28172 Timer overhead = 5.00D-07 seconds/call 28173 28174 Nr. of calls CPU time (s) Wall time (s) GFlops 28175 --------------- ------------------- ------------------------------ ------------------- 28176Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 28177dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.28E-4 2.29E-4 4.58E-5 0.0 0.0 0.0 28178dft: gues 1 1 1 3.20E-2 3.30E-2 3.40E-2 3.37E-2 3.38E-2 3.38E-2 3.38E-2 0.0 0.0 0.0 28179dft: xc 5 5 5 0.17 0.18 0.18 0.18 0.18 0.18 3.58E-2 0.0 0.0 0.0 28180dft:xcrho 35 47 60 3.30E-2 3.47E-2 3.60E-2 3.42E-2 3.48E-2 3.55E-2 5.92E-4 0.0 0.0 0.0 28181dft:tabcd 35 47 60 2.20E-2 2.27E-2 2.40E-2 2.15E-2 2.29E-2 2.41E-2 4.02E-4 0.0 0.0 0.0 28182dft:ebf 35 47 60 1.40E-2 1.87E-2 2.30E-2 1.69E-2 1.90E-2 2.37E-2 3.95E-4 0.0 0.0 0.0 28183dft:excf 35 47 60 2.00E-2 2.35E-2 2.60E-2 2.33E-2 2.41E-2 2.52E-2 4.20E-4 0.0 0.0 0.0 28184dft:diag 6 6 6 2.00E-3 2.00E-3 2.00E-3 4.10E-4 4.11E-4 4.12E-4 6.87E-5 0.0 0.0 0.0 28185dft:vcoul 5 5 5 0.0 0.0 0.0 3.65E-5 3.79E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 28186dft:bld12 5 5 5 9.99E-4 9.99E-4 1.00E-3 5.05E-4 5.06E-4 5.07E-4 1.01E-4 0.0 0.0 0.0 28187dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.77E-3 1.77E-3 1.78E-3 3.55E-4 0.0 0.0 0.0 28188dft:fockb 5 5 5 0.17 0.18 0.18 0.18 0.18 0.18 3.58E-2 0.0 0.0 0.0 28189dft:dgemm 41 41 41 0.0 0.0 0.0 1.09E-3 1.13E-3 1.14E-3 2.79E-5 0.0 0.0 0.0 28190dft:scfen 1 1 1 1.00E-3 2.50E-3 4.00E-3 4.55E-3 4.55E-3 4.55E-3 4.55E-3 0.0 0.0 0.0 28191dft:scf 1 1 1 0.21 0.22 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 28192dft:total 1 1 1 0.22 0.23 0.23 0.24 0.24 0.24 0.24 0.0 0.0 0.0 28193 28194 The average no. of pstat calls per process was 2.69D+02 28195 with a timing overhead of 1.34D-04s 28196 28197 28198 Task times cpu: 0.2s wall: 0.2s 28199 28200 28201 NWChem Input Module 28202 ------------------- 28203 28204 28205 28206 NWChem DFT Module 28207 ----------------- 28208 28209 28210 28211 28212 Summary of "ao basis" -> "ao basis" (cartesian) 28213 ------------------------------------------------------------------------------ 28214 Tag Description Shells Functions and Types 28215 ---------------- ------------------------------ ------ --------------------- 28216 Ar user specified 8 19 4s3p1d 28217 28218 28219 Caching 1-el integrals 28220 28221 General Information 28222 ------------------- 28223 SCF calculation type: DFT 28224 Wavefunction type: closed shell. 28225 No. of atoms : 1 28226 No. of electrons : 18 28227 Alpha electrons : 9 28228 Beta electrons : 9 28229 Charge : 0 28230 Spin multiplicity: 1 28231 Use of symmetry is: off; symmetry adaption is: off 28232 Maximum number of iterations: 30 28233 AO basis - number of functions: 19 28234 number of shells: 8 28235 Convergence on energy requested: 1.00D-06 28236 Convergence on density requested: 1.00D-05 28237 Convergence on gradient requested: 5.00D-04 28238 28239 XC Information 28240 -------------- 28241 Slater Exchange Functional 1.000 local 28242 VWN V Correlation Functional 1.000 local 28243 28244 Grid Information 28245 ---------------- 28246 Grid used for XC integration: medium 28247 Radial quadrature: Mura-Knowles 28248 Angular quadrature: Lebedev. 28249 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 28250 --- ---------- --------- --------- --------- 28251 Ar 1.00 88 4.0 590 28252 Grid pruning is: on 28253 Number of quadrature shells: 88 28254 Spatial weights used: Erf1 28255 28256 Convergence Information 28257 ----------------------- 28258 Convergence aids based upon iterative change in 28259 total energy or number of iterations. 28260 Levelshifting, if invoked, occurs when the 28261 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 28262 DIIS, if invoked, will attempt to extrapolate 28263 using up to (NFOCK): 10 stored Fock matrices. 28264 28265 Damping( 0%) Levelshifting(0.5) DIIS 28266 --------------- ------------------- --------------- 28267 dE on: start ASAP start 28268 dE off: 2 iters 30 iters 30 iters 28269 28270 28271 Screening Tolerance Information 28272 ------------------------------- 28273 Density screening/tol_rho: 1.00D-10 28274 AO Gaussian exp screening on grid/accAOfunc: 14 28275 CD Gaussian exp screening on grid/accCDfunc: 20 28276 XC Gaussian exp screening on grid/accXCfunc: 20 28277 Schwarz screening/accCoul: 1.00D-08 28278 28279 ================================== 28280 === Current Density Functional === 28281 ================================== 28282 28283 0.44000000 Hartree-Fock Exchange 28284 1.00000000 MPWB1K (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) 28285 28286 Superposition of Atomic Density Guess 28287 ------------------------------------- 28288 28289 Sum of atomic energies: -526.71772032 28290 28291 Non-variational initial energy 28292 ------------------------------ 28293 28294 Total energy = -526.717720 28295 1-e energy = -727.986939 28296 2-e energy = 201.269218 28297 HOMO = -0.592639 28298 LUMO = 0.610043 28299 28300 Time after variat. SCF: 16.6 28301 Time prior to 1st pass: 16.6 28302 28303 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 28304 Record size in doubles = 12289 No. of grid_pts per rec = 3070 28305 Max. records in memory = 6 Max. recs in file = 253312716 28306 28307 28308 Memory utilization after 1st SCF pass: 28309 Heap Space remaining (MW): 13.03 13031073 28310 Stack Space remaining (MW): 13.11 13107002 28311 28312 convergence iter energy DeltaE RMS-Dens Diis-err time 28313 ---------------- ----- ----------------- --------- --------- --------- ------ 28314 d= 0,ls=0.0,diis 1 -527.5384275397 -5.28D+02 5.35D-03 4.88D-02 16.7 28315 d= 0,ls=0.0,diis 2 -527.5396021511 -1.17D-03 2.48D-03 9.61D-04 16.7 28316 d= 0,ls=0.0,diis 3 -527.5396983971 -9.62D-05 8.33D-04 2.75D-04 16.7 28317 d= 0,ls=0.0,diis 4 -527.5397311805 -3.28D-05 9.08D-06 3.31D-08 16.8 28318 d= 0,ls=0.0,diis 5 -527.5397311841 -3.63D-09 4.77D-07 6.82D-11 16.8 28319 28320 28321 Total DFT energy = -527.539731184089 28322 One electron energy = -728.363832281240 28323 Coulomb energy = 231.763723087327 28324 Exchange-Corr. energy = -30.939621990175 28325 Nuclear repulsion energy = 0.000000000000 28326 28327 Numeric. integr. density = 18.000000111455 28328 28329 Total iterative time = 0.2s 28330 28331 28332 28333 DFT Final Molecular Orbital Analysis 28334 ------------------------------------ 28335 28336 Vector 1 Occ=2.000000D+00 E=-1.161642D+02 28337 MO Center= -2.1D-19, 9.3D-19, -1.2D-18, r^2= 2.8D-03 28338 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28339 ----- ------------ --------------- ----- ------------ --------------- 28340 1 0.996325 1 Ar s 28341 28342 Vector 2 Occ=2.000000D+00 E=-1.148706D+01 28343 MO Center= -5.5D-17, -3.7D-18, -3.3D-17, r^2= 5.7D-02 28344 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28345 ----- ------------ --------------- ----- ------------ --------------- 28346 2 1.048681 1 Ar s 1 -0.312225 1 Ar s 28347 28348 Vector 3 Occ=2.000000D+00 E=-8.954928D+00 28349 MO Center= 4.5D-17, -1.1D-17, 7.7D-18, r^2= 4.9D-02 28350 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28351 ----- ------------ --------------- ----- ------------ --------------- 28352 5 0.981940 1 Ar px 6 -0.169538 1 Ar py 28353 28354 Vector 4 Occ=2.000000D+00 E=-8.954928D+00 28355 MO Center= 1.7D-17, -1.7D-18, 4.5D-17, r^2= 4.9D-02 28356 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28357 ----- ------------ --------------- ----- ------------ --------------- 28358 7 0.860241 1 Ar pz 6 -0.499399 1 Ar py 28359 28360 Vector 5 Occ=2.000000D+00 E=-8.954928D+00 28361 MO Center= 3.2D-18, 1.3D-17, 3.9D-17, r^2= 4.9D-02 28362 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28363 ----- ------------ --------------- ----- ------------ --------------- 28364 6 0.845827 1 Ar py 7 0.502926 1 Ar pz 28365 5 0.158771 1 Ar px 28366 28367 Vector 6 Occ=2.000000D+00 E=-1.062391D+00 28368 MO Center= 2.8D-16, 9.0D-17, 1.4D-16, r^2= 6.5D-01 28369 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28370 ----- ------------ --------------- ----- ------------ --------------- 28371 3 0.640924 1 Ar s 4 0.450706 1 Ar s 28372 2 0.394356 1 Ar s 28373 28374 Vector 7 Occ=2.000000D+00 E=-4.817337D-01 28375 MO Center= -1.9D-16, 3.6D-18, -8.9D-17, r^2= 9.3D-01 28376 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28377 ----- ------------ --------------- ----- ------------ --------------- 28378 8 0.802636 1 Ar px 11 0.322990 1 Ar px 28379 5 -0.311570 1 Ar px 9 0.161004 1 Ar py 28380 28381 Vector 8 Occ=2.000000D+00 E=-4.817337D-01 28382 MO Center= 5.6D-17, -1.0D-16, -4.4D-17, r^2= 9.3D-01 28383 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28384 ----- ------------ --------------- ----- ------------ --------------- 28385 10 0.652339 1 Ar pz 9 -0.488387 1 Ar py 28386 13 0.262509 1 Ar pz 7 -0.253227 1 Ar pz 28387 12 -0.196533 1 Ar py 6 0.189584 1 Ar py 28388 28389 Vector 9 Occ=2.000000D+00 E=-4.817337D-01 28390 MO Center= 2.6D-17, -2.5D-17, -4.9D-17, r^2= 9.3D-01 28391 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28392 ----- ------------ --------------- ----- ------------ --------------- 28393 9 0.637299 1 Ar py 10 0.494570 1 Ar pz 28394 12 0.256457 1 Ar py 6 -0.247389 1 Ar py 28395 13 0.199021 1 Ar pz 7 -0.191984 1 Ar pz 28396 28397 Vector 10 Occ=0.000000D+00 E= 4.797853D-01 28398 MO Center= -1.0D-15, -2.3D-17, -7.9D-17, r^2= 2.5D+00 28399 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28400 ----- ------------ --------------- ----- ------------ --------------- 28401 11 1.209479 1 Ar px 8 -1.057241 1 Ar px 28402 5 0.294680 1 Ar px 28403 28404 Vector 11 Occ=0.000000D+00 E= 4.797853D-01 28405 MO Center= -3.7D-17, 6.2D-17, 6.3D-17, r^2= 2.5D+00 28406 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28407 ----- ------------ --------------- ----- ------------ --------------- 28408 12 1.191867 1 Ar py 9 -1.041846 1 Ar py 28409 6 0.290389 1 Ar py 13 0.213680 1 Ar pz 28410 10 -0.186784 1 Ar pz 28411 28412 Vector 12 Occ=0.000000D+00 E= 4.797853D-01 28413 MO Center= -9.0D-17, -2.9D-16, 1.5D-15, r^2= 2.5D+00 28414 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28415 ----- ------------ --------------- ----- ------------ --------------- 28416 13 1.192828 1 Ar pz 10 -1.042686 1 Ar pz 28417 7 0.290623 1 Ar pz 12 -0.210635 1 Ar py 28418 9 0.184122 1 Ar py 28419 28420 Vector 13 Occ=0.000000D+00 E= 5.858623D-01 28421 MO Center= 1.1D-15, 9.6D-17, -1.4D-15, r^2= 1.7D+00 28422 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28423 ----- ------------ --------------- ----- ------------ --------------- 28424 4 1.962641 1 Ar s 3 -1.309028 1 Ar s 28425 14 -0.268314 1 Ar dxx 17 -0.268314 1 Ar dyy 28426 19 -0.268314 1 Ar dzz 28427 28428 Vector 14 Occ=0.000000D+00 E= 9.863539D-01 28429 MO Center= 1.6D-17, -2.2D-16, -1.4D-16, r^2= 5.8D-01 28430 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28431 ----- ------------ --------------- ----- ------------ --------------- 28432 17 0.918121 1 Ar dyy 19 -0.769405 1 Ar dzz 28433 16 0.188298 1 Ar dxz 18 0.163377 1 Ar dyz 28434 15 -0.154135 1 Ar dxy 28435 28436 Vector 15 Occ=0.000000D+00 E= 9.863539D-01 28437 MO Center= -9.1D-17, -8.2D-17, -6.0D-17, r^2= 5.8D-01 28438 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28439 ----- ------------ --------------- ----- ------------ --------------- 28440 14 0.954302 1 Ar dxx 19 -0.598517 1 Ar dzz 28441 17 -0.355785 1 Ar dyy 18 -0.318653 1 Ar dyz 28442 15 -0.309095 1 Ar dxy 28443 28444 Vector 16 Occ=0.000000D+00 E= 9.863539D-01 28445 MO Center= 6.1D-18, -5.4D-17, 1.5D-16, r^2= 5.8D-01 28446 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28447 ----- ------------ --------------- ----- ------------ --------------- 28448 18 1.460707 1 Ar dyz 16 -0.821348 1 Ar dxz 28449 15 -0.335610 1 Ar dxy 14 0.160886 1 Ar dxx 28450 28451 Vector 17 Occ=0.000000D+00 E= 9.863539D-01 28452 MO Center= -9.1D-17, -1.6D-17, -8.1D-18, r^2= 5.8D-01 28453 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28454 ----- ------------ --------------- ----- ------------ --------------- 28455 15 1.379810 1 Ar dxy 16 -0.946403 1 Ar dxz 28456 18 -0.251343 1 Ar dyz 19 -0.211697 1 Ar dzz 28457 28458 Vector 18 Occ=0.000000D+00 E= 9.863539D-01 28459 MO Center= 5.2D-17, 1.9D-17, -7.8D-19, r^2= 5.8D-01 28460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28461 ----- ------------ --------------- ----- ------------ --------------- 28462 16 1.175725 1 Ar dxz 15 0.929619 1 Ar dxy 28463 18 0.821542 1 Ar dyz 14 0.154178 1 Ar dxx 28464 28465 Vector 19 Occ=0.000000D+00 E= 4.338013D+00 28466 MO Center= -7.5D-18, 2.9D-17, 1.8D-17, r^2= 6.4D-01 28467 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28468 ----- ------------ --------------- ----- ------------ --------------- 28469 3 3.836355 1 Ar s 14 -2.023348 1 Ar dxx 28470 17 -2.023348 1 Ar dyy 19 -2.023348 1 Ar dzz 28471 4 0.904521 1 Ar s 2 0.677396 1 Ar s 28472 1 -0.196985 1 Ar s 28473 28474 ----------------------- 28475 Performance information 28476 ----------------------- 28477 28478 Timer overhead = 5.00D-07 seconds/call 28479 28480 Nr. of calls CPU time (s) Wall time (s) GFlops 28481 --------------- ------------------- ------------------------------ ------------------- 28482Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 28483dft: 1-e 5 5 5 0.0 0.0 0.0 2.31E-4 2.32E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 28484dft: gues 1 1 1 3.10E-2 3.22E-2 3.30E-2 3.37E-2 3.37E-2 3.38E-2 3.38E-2 0.0 0.0 0.0 28485dft: xc 5 5 5 0.17 0.17 0.17 0.17 0.17 0.17 3.46E-2 0.0 0.0 0.0 28486dft:xcrho 35 47 60 3.00E-2 3.60E-2 4.00E-2 3.29E-2 3.45E-2 3.62E-2 6.03E-4 0.0 0.0 0.0 28487dft:tabcd 35 47 60 2.10E-2 2.42E-2 2.70E-2 2.17E-2 2.25E-2 2.36E-2 3.93E-4 0.0 0.0 0.0 28488dft:ebf 35 47 60 1.00E-2 1.32E-2 1.70E-2 1.71E-2 1.88E-2 2.21E-2 3.69E-4 0.0 0.0 0.0 28489dft:excf 35 47 60 2.10E-2 2.25E-2 2.40E-2 2.30E-2 2.40E-2 2.50E-2 4.17E-4 0.0 0.0 0.0 28490dft:diag 6 6 6 0.0 0.0 0.0 4.04E-4 4.05E-4 4.05E-4 6.75E-5 0.0 0.0 0.0 28491dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.80E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 28492dft:bld12 5 5 5 0.0 0.0 0.0 4.96E-4 4.96E-4 4.97E-4 9.93E-5 0.0 0.0 0.0 28493dft:diis 5 5 5 0.0 0.0 0.0 1.76E-3 1.76E-3 1.76E-3 3.52E-4 0.0 0.0 0.0 28494dft:fockb 5 5 5 0.17 0.17 0.17 0.17 0.17 0.17 3.47E-2 0.0 0.0 0.0 28495dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.10E-3 1.14E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 28496dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 4.69E-3 4.69E-3 4.69E-3 4.69E-3 0.0 0.0 0.0 28497dft:scf 1 1 1 0.21 0.21 0.21 0.22 0.22 0.22 0.22 0.0 0.0 0.0 28498dft:total 1 1 1 0.22 0.23 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 28499 28500 The average no. of pstat calls per process was 2.69D+02 28501 with a timing overhead of 1.34D-04s 28502 28503 28504 Task times cpu: 0.2s wall: 0.2s 28505 28506 28507 NWChem Input Module 28508 ------------------- 28509 28510 28511 28512 NWChem DFT Module 28513 ----------------- 28514 28515 28516 28517 28518 Summary of "ao basis" -> "ao basis" (cartesian) 28519 ------------------------------------------------------------------------------ 28520 Tag Description Shells Functions and Types 28521 ---------------- ------------------------------ ------ --------------------- 28522 Ar user specified 8 19 4s3p1d 28523 28524 28525 Caching 1-el integrals 28526 28527 General Information 28528 ------------------- 28529 SCF calculation type: DFT 28530 Wavefunction type: closed shell. 28531 No. of atoms : 1 28532 No. of electrons : 18 28533 Alpha electrons : 9 28534 Beta electrons : 9 28535 Charge : 0 28536 Spin multiplicity: 1 28537 Use of symmetry is: off; symmetry adaption is: off 28538 Maximum number of iterations: 30 28539 AO basis - number of functions: 19 28540 number of shells: 8 28541 Convergence on energy requested: 1.00D-06 28542 Convergence on density requested: 1.00D-05 28543 Convergence on gradient requested: 5.00D-04 28544 28545 XC Information 28546 -------------- 28547 Slater Exchange Functional 1.000 local 28548 VWN V Correlation Functional 1.000 local 28549 28550 Grid Information 28551 ---------------- 28552 Grid used for XC integration: medium 28553 Radial quadrature: Mura-Knowles 28554 Angular quadrature: Lebedev. 28555 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 28556 --- ---------- --------- --------- --------- 28557 Ar 1.00 88 4.0 590 28558 Grid pruning is: on 28559 Number of quadrature shells: 88 28560 Spatial weights used: Erf1 28561 28562 Convergence Information 28563 ----------------------- 28564 Convergence aids based upon iterative change in 28565 total energy or number of iterations. 28566 Levelshifting, if invoked, occurs when the 28567 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 28568 DIIS, if invoked, will attempt to extrapolate 28569 using up to (NFOCK): 10 stored Fock matrices. 28570 28571 Damping( 0%) Levelshifting(0.5) DIIS 28572 --------------- ------------------- --------------- 28573 dE on: start ASAP start 28574 dE off: 2 iters 30 iters 30 iters 28575 28576 28577 Screening Tolerance Information 28578 ------------------------------- 28579 Density screening/tol_rho: 1.00D-10 28580 AO Gaussian exp screening on grid/accAOfunc: 14 28581 CD Gaussian exp screening on grid/accCDfunc: 20 28582 XC Gaussian exp screening on grid/accXCfunc: 20 28583 Schwarz screening/accCoul: 1.00D-08 28584 28585 ================================== 28586 === Current Density Functional === 28587 ================================== 28588 28589 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) 28590 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) 28591 28592 Superposition of Atomic Density Guess 28593 ------------------------------------- 28594 28595 Sum of atomic energies: -526.71772032 28596 28597 Non-variational initial energy 28598 ------------------------------ 28599 28600 Total energy = -526.717720 28601 1-e energy = -727.986939 28602 2-e energy = 201.269218 28603 HOMO = -0.592639 28604 LUMO = 0.610043 28605 28606 Time after variat. SCF: 16.9 28607 Time prior to 1st pass: 16.9 28608 28609 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 28610 Record size in doubles = 12289 No. of grid_pts per rec = 3070 28611 Max. records in memory = 6 Max. recs in file = 253312716 28612 28613 28614 Memory utilization after 1st SCF pass: 28615 Heap Space remaining (MW): 13.03 13031073 28616 Stack Space remaining (MW): 13.11 13107002 28617 28618 convergence iter energy DeltaE RMS-Dens Diis-err time 28619 ---------------- ----- ----------------- --------- --------- --------- ------ 28620 d= 0,ls=0.0,diis 1 -527.2459741510 -5.27D+02 7.28D-03 1.15D-01 16.9 28621 d= 0,ls=0.0,diis 2 -527.2478619563 -1.89D-03 4.87D-03 2.44D-03 16.9 28622 d= 0,ls=0.0,diis 3 -527.2479998232 -1.38D-04 2.14D-03 1.76D-03 16.9 28623 d= 0,ls=0.0,diis 4 -527.2482225047 -2.23D-04 3.28D-05 3.58D-07 17.0 28624 d= 0,ls=0.0,diis 5 -527.2482225577 -5.29D-08 1.94D-08 1.21D-13 17.0 28625 28626 28627 Total DFT energy = -527.248222557675 28628 One electron energy = -728.343563165395 28629 Coulomb energy = 231.737320519962 28630 Exchange-Corr. energy = -30.641979912242 28631 Nuclear repulsion energy = 0.000000000000 28632 28633 Numeric. integr. density = 18.000000111023 28634 28635 Total iterative time = 0.1s 28636 28637 28638 28639 DFT Final Molecular Orbital Analysis 28640 ------------------------------------ 28641 28642 Vector 1 Occ=2.000000D+00 E=-1.141636D+02 28643 MO Center= 5.3D-18, -2.4D-18, -2.8D-18, r^2= 2.8D-03 28644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28645 ----- ------------ --------------- ----- ------------ --------------- 28646 1 0.996214 1 Ar s 28647 28648 Vector 2 Occ=2.000000D+00 E=-1.085291D+01 28649 MO Center= 3.0D-17, -8.5D-17, -1.4D-16, r^2= 5.7D-02 28650 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28651 ----- ------------ --------------- ----- ------------ --------------- 28652 2 1.047140 1 Ar s 1 -0.311762 1 Ar s 28653 28654 Vector 3 Occ=2.000000D+00 E=-8.466769D+00 28655 MO Center= 2.3D-17, 3.2D-17, 8.0D-18, r^2= 5.0D-02 28656 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28657 ----- ------------ --------------- ----- ------------ --------------- 28658 5 0.775813 1 Ar px 6 0.480389 1 Ar py 28659 7 0.399181 1 Ar pz 28660 28661 Vector 4 Occ=2.000000D+00 E=-8.466769D+00 28662 MO Center= -5.4D-17, 9.7D-18, 1.4D-16, r^2= 5.0D-02 28663 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28664 ----- ------------ --------------- ----- ------------ --------------- 28665 7 0.889250 1 Ar pz 5 -0.448351 1 Ar px 28666 28667 Vector 5 Occ=2.000000D+00 E=-8.466769D+00 28668 MO Center= -4.7D-17, 6.7D-17, -5.0D-17, r^2= 5.0D-02 28669 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28670 ----- ------------ --------------- ----- ------------ --------------- 28671 6 0.872359 1 Ar py 5 -0.434857 1 Ar px 28672 7 -0.204680 1 Ar pz 28673 28674 Vector 6 Occ=2.000000D+00 E=-8.735100D-01 28675 MO Center= -1.2D-17, -5.4D-18, 5.0D-17, r^2= 6.5D-01 28676 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28677 ----- ------------ --------------- ----- ------------ --------------- 28678 3 0.638920 1 Ar s 4 0.445481 1 Ar s 28679 2 0.395931 1 Ar s 28680 28681 Vector 7 Occ=2.000000D+00 E=-3.658389D-01 28682 MO Center= 1.6D-16, -6.1D-16, 5.1D-16, r^2= 9.2D-01 28683 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28684 ----- ------------ --------------- ----- ------------ --------------- 28685 8 0.802519 1 Ar px 11 0.322117 1 Ar px 28686 5 -0.312977 1 Ar px 28687 28688 Vector 8 Occ=2.000000D+00 E=-3.658389D-01 28689 MO Center= -3.7D-17, -3.8D-17, -7.0D-17, r^2= 9.2D-01 28690 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28691 ----- ------------ --------------- ----- ------------ --------------- 28692 9 0.812480 1 Ar py 12 0.326115 1 Ar py 28693 6 -0.316862 1 Ar py 28694 28695 Vector 9 Occ=2.000000D+00 E=-3.658389D-01 28696 MO Center= 1.5D-17, -6.1D-17, -1.1D-16, r^2= 9.2D-01 28697 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28698 ----- ------------ --------------- ----- ------------ --------------- 28699 10 0.808085 1 Ar pz 13 0.324351 1 Ar pz 28700 7 -0.315148 1 Ar pz 28701 28702 Vector 10 Occ=0.000000D+00 E= 4.181824D-01 28703 MO Center= -3.8D-15, 6.6D-16, 2.0D-16, r^2= 2.5D+00 28704 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28705 ----- ------------ --------------- ----- ------------ --------------- 28706 11 1.194710 1 Ar px 8 -1.043755 1 Ar px 28707 5 0.291847 1 Ar px 12 -0.208234 1 Ar py 28708 9 0.181923 1 Ar py 28709 28710 Vector 11 Occ=0.000000D+00 E= 4.181824D-01 28711 MO Center= 5.0D-17, 5.3D-16, -3.1D-17, r^2= 2.5D+00 28712 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28713 ----- ------------ --------------- ----- ------------ --------------- 28714 12 1.185297 1 Ar py 9 -1.035532 1 Ar py 28715 6 0.289548 1 Ar py 11 0.204358 1 Ar px 28716 8 -0.178537 1 Ar px 13 -0.155866 1 Ar pz 28717 28718 Vector 12 Occ=0.000000D+00 E= 4.181824D-01 28719 MO Center= 7.4D-17, -3.2D-17, 6.4D-16, r^2= 2.5D+00 28720 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28721 ----- ------------ --------------- ----- ------------ --------------- 28722 13 1.202663 1 Ar pz 10 -1.050703 1 Ar pz 28723 7 0.293790 1 Ar pz 12 0.150649 1 Ar py 28724 28725 Vector 13 Occ=0.000000D+00 E= 5.199762D-01 28726 MO Center= 3.7D-15, -1.1D-15, -6.1D-16, r^2= 1.7D+00 28727 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28728 ----- ------------ --------------- ----- ------------ --------------- 28729 4 1.957261 1 Ar s 3 -1.334254 1 Ar s 28730 14 -0.254262 1 Ar dxx 17 -0.254262 1 Ar dyy 28731 19 -0.254262 1 Ar dzz 28732 28733 Vector 14 Occ=0.000000D+00 E= 8.610860D-01 28734 MO Center= 4.2D-17, -1.4D-16, 2.7D-17, r^2= 5.8D-01 28735 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28736 ----- ------------ --------------- ----- ------------ --------------- 28737 19 0.989161 1 Ar dzz 17 -0.604752 1 Ar dyy 28738 14 -0.384409 1 Ar dxx 28739 28740 Vector 15 Occ=0.000000D+00 E= 8.610860D-01 28741 MO Center= 2.6D-16, 3.1D-18, -1.3D-16, r^2= 5.8D-01 28742 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28743 ----- ------------ --------------- ----- ------------ --------------- 28744 15 0.783418 1 Ar dxy 14 0.744216 1 Ar dxx 28745 17 -0.659621 1 Ar dyy 16 -0.561156 1 Ar dxz 28746 18 -0.281304 1 Ar dyz 28747 28748 Vector 16 Occ=0.000000D+00 E= 8.610860D-01 28749 MO Center= -3.6D-17, 2.4D-17, -9.1D-17, r^2= 5.8D-01 28750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28751 ----- ------------ --------------- ----- ------------ --------------- 28752 18 1.295573 1 Ar dyz 16 0.663254 1 Ar dxz 28753 15 -0.491027 1 Ar dxy 14 0.441621 1 Ar dxx 28754 17 -0.338487 1 Ar dyy 28755 28756 Vector 17 Occ=0.000000D+00 E= 8.610860D-01 28757 MO Center= -3.4D-16, 6.0D-16, -1.5D-16, r^2= 5.8D-01 28758 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28759 ----- ------------ --------------- ----- ------------ --------------- 28760 15 1.136913 1 Ar dxy 18 1.050690 1 Ar dyz 28761 16 -0.478572 1 Ar dxz 14 -0.321327 1 Ar dxx 28762 17 0.287839 1 Ar dyy 28763 28764 Vector 18 Occ=0.000000D+00 E= 8.610860D-01 28765 MO Center= 1.4D-16, -1.9D-16, -2.1D-16, r^2= 5.8D-01 28766 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28767 ----- ------------ --------------- ----- ------------ --------------- 28768 16 1.415574 1 Ar dxz 15 0.923004 1 Ar dxy 28769 18 -0.367745 1 Ar dyz 28770 28771 Vector 19 Occ=0.000000D+00 E= 4.169012D+00 28772 MO Center= -2.1D-17, -5.2D-17, 3.4D-17, r^2= 6.5D-01 28773 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28774 ----- ------------ --------------- ----- ------------ --------------- 28775 3 3.828040 1 Ar s 14 -2.025157 1 Ar dxx 28776 17 -2.025157 1 Ar dyy 19 -2.025157 1 Ar dzz 28777 4 0.918648 1 Ar s 2 0.678857 1 Ar s 28778 1 -0.197094 1 Ar s 28779 28780 ----------------------- 28781 Performance information 28782 ----------------------- 28783 28784 Timer overhead = 4.00D-07 seconds/call 28785 28786 Nr. of calls CPU time (s) Wall time (s) GFlops 28787 --------------- ------------------- ------------------------------ ------------------- 28788Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 28789dft: 1-e 5 5 5 0.0 0.0 0.0 2.29E-4 2.30E-4 2.32E-4 4.63E-5 0.0 0.0 0.0 28790dft: gues 1 1 1 3.00E-2 3.17E-2 3.30E-2 3.35E-2 3.35E-2 3.35E-2 3.35E-2 0.0 0.0 0.0 28791dft: xc 5 5 5 0.13 0.14 0.14 0.14 0.14 0.14 2.82E-2 0.0 0.0 0.0 28792dft:xcrho 30 47 60 1.00E-2 1.57E-2 1.90E-2 1.36E-2 1.46E-2 1.56E-2 2.59E-4 0.0 0.0 0.0 28793dft:tabcd 30 47 60 1.60E-2 1.87E-2 2.10E-2 2.00E-2 2.02E-2 2.06E-2 3.43E-4 0.0 0.0 0.0 28794dft:ebf 30 47 60 1.50E-2 1.82E-2 2.40E-2 1.67E-2 1.86E-2 2.16E-2 3.61E-4 0.0 0.0 0.0 28795dft:excf 30 47 60 2.30E-2 2.65E-2 3.10E-2 2.61E-2 2.74E-2 2.93E-2 4.88E-4 0.0 0.0 0.0 28796dft:diag 6 6 6 0.0 0.0 0.0 4.09E-4 4.09E-4 4.10E-4 6.83E-5 0.0 0.0 0.0 28797dft:vcoul 5 5 5 0.0 0.0 0.0 3.89E-5 3.94E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 28798dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 5.09E-4 5.10E-4 5.11E-4 1.02E-4 0.0 0.0 0.0 28799dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.77E-3 1.77E-3 1.77E-3 3.54E-4 0.0 0.0 0.0 28800dft:fockb 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.83E-2 0.0 0.0 0.0 28801dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.10E-3 1.14E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 28802dft:scfen 1 1 1 2.00E-3 3.00E-3 4.00E-3 4.66E-3 4.66E-3 4.66E-3 4.66E-3 0.0 0.0 0.0 28803dft:scf 1 1 1 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 28804dft:total 1 1 1 0.19 0.19 0.19 0.20 0.20 0.20 0.20 0.0 0.0 0.0 28805 28806 The average no. of pstat calls per process was 2.69D+02 28807 with a timing overhead of 1.08D-04s 28808 28809 28810 Task times cpu: 0.2s wall: 0.2s 28811 28812 28813 NWChem Input Module 28814 ------------------- 28815 28816 28817 28818 NWChem DFT Module 28819 ----------------- 28820 28821 28822 28823 28824 Summary of "ao basis" -> "ao basis" (cartesian) 28825 ------------------------------------------------------------------------------ 28826 Tag Description Shells Functions and Types 28827 ---------------- ------------------------------ ------ --------------------- 28828 Ar user specified 8 19 4s3p1d 28829 28830 28831 Caching 1-el integrals 28832 28833 General Information 28834 ------------------- 28835 SCF calculation type: DFT 28836 Wavefunction type: closed shell. 28837 No. of atoms : 1 28838 No. of electrons : 18 28839 Alpha electrons : 9 28840 Beta electrons : 9 28841 Charge : 0 28842 Spin multiplicity: 1 28843 Use of symmetry is: off; symmetry adaption is: off 28844 Maximum number of iterations: 30 28845 AO basis - number of functions: 19 28846 number of shells: 8 28847 Convergence on energy requested: 1.00D-06 28848 Convergence on density requested: 1.00D-05 28849 Convergence on gradient requested: 5.00D-04 28850 28851 XC Information 28852 -------------- 28853 Slater Exchange Functional 1.000 local 28854 VWN V Correlation Functional 1.000 local 28855 28856 Grid Information 28857 ---------------- 28858 Grid used for XC integration: medium 28859 Radial quadrature: Mura-Knowles 28860 Angular quadrature: Lebedev. 28861 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 28862 --- ---------- --------- --------- --------- 28863 Ar 1.00 88 4.0 590 28864 Grid pruning is: on 28865 Number of quadrature shells: 88 28866 Spatial weights used: Erf1 28867 28868 Convergence Information 28869 ----------------------- 28870 Convergence aids based upon iterative change in 28871 total energy or number of iterations. 28872 Levelshifting, if invoked, occurs when the 28873 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 28874 DIIS, if invoked, will attempt to extrapolate 28875 using up to (NFOCK): 10 stored Fock matrices. 28876 28877 Damping( 0%) Levelshifting(0.5) DIIS 28878 --------------- ------------------- --------------- 28879 dE on: start ASAP start 28880 dE off: 2 iters 30 iters 30 iters 28881 28882 28883 Screening Tolerance Information 28884 ------------------------------- 28885 Density screening/tol_rho: 1.00D-10 28886 AO Gaussian exp screening on grid/accAOfunc: 14 28887 CD Gaussian exp screening on grid/accCDfunc: 20 28888 XC Gaussian exp screening on grid/accXCfunc: 20 28889 Schwarz screening/accCoul: 1.00D-08 28890 28891 ================================== 28892 === Current Density Functional === 28893 ================================== 28894 28895 1.00000000 PBE (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) 28896 28897 Superposition of Atomic Density Guess 28898 ------------------------------------- 28899 28900 Sum of atomic energies: -526.71772032 28901 28902 Non-variational initial energy 28903 ------------------------------ 28904 28905 Total energy = -526.717720 28906 1-e energy = -727.986939 28907 2-e energy = 201.269218 28908 HOMO = -0.592639 28909 LUMO = 0.610043 28910 28911 Time after variat. SCF: 17.1 28912 Time prior to 1st pass: 17.1 28913 28914 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 28915 Record size in doubles = 12289 No. of grid_pts per rec = 3070 28916 Max. records in memory = 6 Max. recs in file = 253312716 28917 28918 28919 Memory utilization after 1st SCF pass: 28920 Heap Space remaining (MW): 13.03 13031073 28921 Stack Space remaining (MW): 13.11 13107002 28922 28923 convergence iter energy DeltaE RMS-Dens Diis-err time 28924 ---------------- ----- ----------------- --------- --------- --------- ------ 28925 d= 0,ls=0.0,diis 1 -527.2615094005 -5.27D+02 6.43D-03 1.82D-01 17.1 28926 d= 0,ls=0.0,diis 2 -527.2646312889 -3.12D-03 2.24D-03 7.42D-04 17.1 28927 d= 0,ls=0.0,diis 3 -527.2646636119 -3.23D-05 1.03D-03 4.03D-04 17.1 28928 d= 0,ls=0.0,diis 4 -527.2647156116 -5.20D-05 9.72D-06 6.53D-08 17.2 28929 d= 0,ls=0.0,diis 5 -527.2647156168 -5.15D-09 2.98D-08 2.90D-13 17.2 28930 28931 28932 Total DFT energy = -527.264715616792 28933 One electron energy = -728.107513439347 28934 Coulomb energy = 231.477513433311 28935 Exchange-Corr. energy = -30.634715610757 28936 Nuclear repulsion energy = 0.000000000000 28937 28938 Numeric. integr. density = 18.000000114589 28939 28940 Total iterative time = 0.1s 28941 28942 28943 28944 DFT Final Molecular Orbital Analysis 28945 ------------------------------------ 28946 28947 Vector 1 Occ=2.000000D+00 E=-1.141949D+02 28948 MO Center= -9.5D-19, 1.7D-18, 5.2D-19, r^2= 2.8D-03 28949 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28950 ----- ------------ --------------- ----- ------------ --------------- 28951 1 0.996242 1 Ar s 28952 28953 Vector 2 Occ=2.000000D+00 E=-1.083167D+01 28954 MO Center= 3.6D-17, 3.5D-17, -7.5D-17, r^2= 5.8D-02 28955 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28956 ----- ------------ --------------- ----- ------------ --------------- 28957 2 1.045064 1 Ar s 1 -0.311026 1 Ar s 28958 28959 Vector 3 Occ=2.000000D+00 E=-8.450127D+00 28960 MO Center= -1.2D-17, 9.8D-18, -1.0D-17, r^2= 5.0D-02 28961 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28962 ----- ------------ --------------- ----- ------------ --------------- 28963 5 0.906920 1 Ar px 7 -0.395486 1 Ar pz 28964 28965 Vector 4 Occ=2.000000D+00 E=-8.450127D+00 28966 MO Center= -2.1D-17, 4.6D-18, -3.6D-18, r^2= 5.0D-02 28967 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28968 ----- ------------ --------------- ----- ------------ --------------- 28969 6 0.733766 1 Ar py 7 0.580155 1 Ar pz 28970 5 0.339721 1 Ar px 28971 28972 Vector 5 Occ=2.000000D+00 E=-8.450127D+00 28973 MO Center= 1.1D-17, -3.3D-17, -1.1D-17, r^2= 5.0D-02 28974 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28975 ----- ------------ --------------- ----- ------------ --------------- 28976 7 -0.705276 1 Ar pz 6 0.663701 1 Ar py 28977 5 -0.229106 1 Ar px 28978 28979 Vector 6 Occ=2.000000D+00 E=-8.823119D-01 28980 MO Center= 6.3D-17, -2.3D-17, 4.0D-16, r^2= 6.5D-01 28981 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28982 ----- ------------ --------------- ----- ------------ --------------- 28983 3 0.647053 1 Ar s 4 0.450099 1 Ar s 28984 2 0.399459 1 Ar s 28985 28986 Vector 7 Occ=2.000000D+00 E=-3.767710D-01 28987 MO Center= 2.1D-18, -1.9D-16, -2.3D-16, r^2= 9.3D-01 28988 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28989 ----- ------------ --------------- ----- ------------ --------------- 28990 10 0.677756 1 Ar pz 9 0.428576 1 Ar py 28991 13 0.277937 1 Ar pz 7 -0.265923 1 Ar pz 28992 12 0.175753 1 Ar py 6 -0.168156 1 Ar py 28993 28994 Vector 8 Occ=2.000000D+00 E=-3.767710D-01 28995 MO Center= -1.6D-16, 1.1D-16, -1.1D-16, r^2= 9.3D-01 28996 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28997 ----- ------------ --------------- ----- ------------ --------------- 28998 8 0.670891 1 Ar px 9 -0.441894 1 Ar py 28999 11 0.275122 1 Ar px 5 -0.263230 1 Ar px 29000 12 -0.181214 1 Ar py 6 0.173381 1 Ar py 29001 29002 Vector 9 Occ=2.000000D+00 E=-3.767710D-01 29003 MO Center= 9.1D-17, 1.3D-16, -1.1D-16, r^2= 9.3D-01 29004 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29005 ----- ------------ --------------- ----- ------------ --------------- 29006 9 0.533847 1 Ar py 8 0.439244 1 Ar px 29007 10 -0.431291 1 Ar pz 12 0.218922 1 Ar py 29008 6 -0.209459 1 Ar py 11 0.180127 1 Ar px 29009 13 -0.176866 1 Ar pz 5 -0.172341 1 Ar px 29010 7 0.169221 1 Ar pz 29011 29012 Vector 10 Occ=0.000000D+00 E= 3.966596D-01 29013 MO Center= -1.6D-16, -4.4D-16, 9.0D-16, r^2= 2.5D+00 29014 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29015 ----- ------------ --------------- ----- ------------ --------------- 29016 13 1.077167 1 Ar pz 10 -0.945307 1 Ar pz 29017 12 -0.519926 1 Ar py 9 0.456280 1 Ar py 29018 7 0.265714 1 Ar pz 11 -0.192086 1 Ar px 29019 8 0.168572 1 Ar px 29020 29021 Vector 11 Occ=0.000000D+00 E= 3.966596D-01 29022 MO Center= 5.0D-17, -7.2D-16, -3.1D-16, r^2= 2.5D+00 29023 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29024 ----- ------------ --------------- ----- ------------ --------------- 29025 12 1.094138 1 Ar py 9 -0.960201 1 Ar py 29026 13 0.510525 1 Ar pz 10 -0.448030 1 Ar pz 29027 6 0.269900 1 Ar py 29028 29029 Vector 12 Occ=0.000000D+00 E= 3.966596D-01 29030 MO Center= 3.9D-16, -3.4D-17, 5.7D-17, r^2= 2.5D+00 29031 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29032 ----- ------------ --------------- ----- ------------ --------------- 29033 11 1.192006 1 Ar px 8 -1.046088 1 Ar px 29034 5 0.294042 1 Ar px 13 0.215835 1 Ar pz 29035 10 -0.189414 1 Ar pz 29036 29037 Vector 13 Occ=0.000000D+00 E= 4.958857D-01 29038 MO Center= -4.7D-16, 1.3D-15, -6.6D-16, r^2= 1.7D+00 29039 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29040 ----- ------------ --------------- ----- ------------ --------------- 29041 4 1.957238 1 Ar s 3 -1.332917 1 Ar s 29042 14 -0.255375 1 Ar dxx 17 -0.255375 1 Ar dyy 29043 19 -0.255375 1 Ar dzz 29044 29045 Vector 14 Occ=0.000000D+00 E= 8.526631D-01 29046 MO Center= 1.8D-16, -9.8D-17, 9.6D-17, r^2= 5.8D-01 29047 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29048 ----- ------------ --------------- ----- ------------ --------------- 29049 17 0.995479 1 Ar dyy 14 -0.568134 1 Ar dxx 29050 19 -0.427346 1 Ar dzz 29051 29052 Vector 15 Occ=0.000000D+00 E= 8.526631D-01 29053 MO Center= -2.0D-16, 8.4D-18, 9.5D-17, r^2= 5.8D-01 29054 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29055 ----- ------------ --------------- ----- ------------ --------------- 29056 19 -0.900683 1 Ar dzz 14 0.822199 1 Ar dxx 29057 29058 Vector 16 Occ=0.000000D+00 E= 8.526631D-01 29059 MO Center= 4.6D-17, -7.0D-17, -1.8D-16, r^2= 5.8D-01 29060 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29061 ----- ------------ --------------- ----- ------------ --------------- 29062 18 1.394525 1 Ar dyz 16 -1.007460 1 Ar dxz 29063 15 0.197463 1 Ar dxy 29064 29065 Vector 17 Occ=0.000000D+00 E= 8.526631D-01 29066 MO Center= -1.4D-16, 1.5D-16, 8.8D-18, r^2= 5.8D-01 29067 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29068 ----- ------------ --------------- ----- ------------ --------------- 29069 15 1.708326 1 Ar dxy 18 -0.252951 1 Ar dyz 29070 29071 Vector 18 Occ=0.000000D+00 E= 8.526631D-01 29072 MO Center= 4.5D-17, 2.2D-18, -1.3D-16, r^2= 5.8D-01 29073 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29074 ----- ------------ --------------- ----- ------------ --------------- 29075 16 1.407953 1 Ar dxz 18 0.994862 1 Ar dyz 29076 15 0.161986 1 Ar dxy 29077 29078 Vector 19 Occ=0.000000D+00 E= 4.143527D+00 29079 MO Center= -2.5D-17, -3.5D-18, 2.7D-17, r^2= 6.5D-01 29080 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29081 ----- ------------ --------------- ----- ------------ --------------- 29082 3 3.827192 1 Ar s 14 -2.025065 1 Ar dxx 29083 17 -2.025065 1 Ar dyy 19 -2.025065 1 Ar dzz 29084 4 0.916447 1 Ar s 2 0.679985 1 Ar s 29085 1 -0.197495 1 Ar s 29086 29087 ----------------------- 29088 Performance information 29089 ----------------------- 29090 29091 Timer overhead = 5.00D-07 seconds/call 29092 29093 Nr. of calls CPU time (s) Wall time (s) GFlops 29094 --------------- ------------------- ------------------------------ ------------------- 29095Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 29096dft: 1-e 5 5 5 0.0 0.0 0.0 2.27E-4 2.29E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 29097dft: gues 1 1 1 3.20E-2 3.27E-2 3.40E-2 3.34E-2 3.34E-2 3.34E-2 3.34E-2 0.0 0.0 0.0 29098dft: xc 5 5 5 0.13 0.13 0.13 0.13 0.13 0.13 2.65E-2 0.0 0.0 0.0 29099dft:xcrho 40 47 55 1.30E-2 1.42E-2 1.50E-2 1.36E-2 1.45E-2 1.52E-2 2.76E-4 0.0 0.0 0.0 29100dft:tabcd 40 47 55 2.00E-2 2.15E-2 2.30E-2 1.94E-2 2.01E-2 2.10E-2 3.82E-4 0.0 0.0 0.0 29101dft:ebf 40 47 55 1.50E-2 1.72E-2 2.10E-2 1.68E-2 1.87E-2 2.15E-2 3.91E-4 0.0 0.0 0.0 29102dft:excf 40 47 55 1.80E-2 1.82E-2 1.90E-2 1.76E-2 1.84E-2 1.90E-2 3.45E-4 0.0 0.0 0.0 29103dft:diag 6 6 6 0.0 5.00E-4 1.00E-3 4.12E-4 4.14E-4 4.14E-4 6.91E-5 0.0 0.0 0.0 29104dft:vcoul 5 5 5 0.0 0.0 0.0 3.74E-5 3.86E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 29105dft:bld12 5 5 5 0.0 0.0 0.0 5.02E-4 5.02E-4 5.03E-4 1.01E-4 0.0 0.0 0.0 29106dft:diis 5 5 5 0.0 0.0 0.0 1.75E-3 1.75E-3 1.76E-3 3.51E-4 0.0 0.0 0.0 29107dft:fockb 5 5 5 0.13 0.13 0.13 0.13 0.13 0.13 2.66E-2 0.0 0.0 0.0 29108dft:dgemm 41 41 41 0.0 5.00E-4 1.00E-3 1.10E-3 1.14E-3 1.16E-3 2.82E-5 0.0 0.0 0.0 29109dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 4.71E-3 4.71E-3 4.71E-3 4.71E-3 0.0 0.0 0.0 29110dft:scf 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 29111dft:total 1 1 1 0.18 0.18 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 29112 29113 The average no. of pstat calls per process was 2.69D+02 29114 with a timing overhead of 1.34D-04s 29115 29116 29117 Task times cpu: 0.2s wall: 0.2s 29118 29119 29120 NWChem Input Module 29121 ------------------- 29122 29123 29124 29125 NWChem DFT Module 29126 ----------------- 29127 29128 29129 29130 29131 Summary of "ao basis" -> "ao basis" (cartesian) 29132 ------------------------------------------------------------------------------ 29133 Tag Description Shells Functions and Types 29134 ---------------- ------------------------------ ------ --------------------- 29135 Ar user specified 8 19 4s3p1d 29136 29137 29138 Caching 1-el integrals 29139 29140 General Information 29141 ------------------- 29142 SCF calculation type: DFT 29143 Wavefunction type: closed shell. 29144 No. of atoms : 1 29145 No. of electrons : 18 29146 Alpha electrons : 9 29147 Beta electrons : 9 29148 Charge : 0 29149 Spin multiplicity: 1 29150 Use of symmetry is: off; symmetry adaption is: off 29151 Maximum number of iterations: 30 29152 AO basis - number of functions: 19 29153 number of shells: 8 29154 Convergence on energy requested: 1.00D-06 29155 Convergence on density requested: 1.00D-05 29156 Convergence on gradient requested: 5.00D-04 29157 29158 XC Information 29159 -------------- 29160 Slater Exchange Functional 1.000 local 29161 VWN V Correlation Functional 1.000 local 29162 29163 Grid Information 29164 ---------------- 29165 Grid used for XC integration: medium 29166 Radial quadrature: Mura-Knowles 29167 Angular quadrature: Lebedev. 29168 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 29169 --- ---------- --------- --------- --------- 29170 Ar 1.00 88 4.0 590 29171 Grid pruning is: on 29172 Number of quadrature shells: 88 29173 Spatial weights used: Erf1 29174 29175 Convergence Information 29176 ----------------------- 29177 Convergence aids based upon iterative change in 29178 total energy or number of iterations. 29179 Levelshifting, if invoked, occurs when the 29180 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 29181 DIIS, if invoked, will attempt to extrapolate 29182 using up to (NFOCK): 10 stored Fock matrices. 29183 29184 Damping( 0%) Levelshifting(0.5) DIIS 29185 --------------- ------------------- --------------- 29186 dE on: start ASAP start 29187 dE off: 2 iters 30 iters 30 iters 29188 29189 29190 Screening Tolerance Information 29191 ------------------------------- 29192 Density screening/tol_rho: 1.00D-10 29193 AO Gaussian exp screening on grid/accAOfunc: 14 29194 CD Gaussian exp screening on grid/accCDfunc: 20 29195 XC Gaussian exp screening on grid/accXCfunc: 20 29196 Schwarz screening/accCoul: 1.00D-08 29197 29198 ================================== 29199 === Current Density Functional === 29200 ================================== 29201 29202 1.00000000 revPBE (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) 29203 29204 Superposition of Atomic Density Guess 29205 ------------------------------------- 29206 29207 Sum of atomic energies: -526.71772032 29208 29209 Non-variational initial energy 29210 ------------------------------ 29211 29212 Total energy = -526.717720 29213 1-e energy = -727.986939 29214 2-e energy = 201.269218 29215 HOMO = -0.592639 29216 LUMO = 0.610043 29217 29218 Time after variat. SCF: 17.2 29219 Time prior to 1st pass: 17.2 29220 29221 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 29222 Record size in doubles = 12289 No. of grid_pts per rec = 3070 29223 Max. records in memory = 6 Max. recs in file = 253312716 29224 29225 29226 Memory utilization after 1st SCF pass: 29227 Heap Space remaining (MW): 13.03 13031073 29228 Stack Space remaining (MW): 13.11 13107002 29229 29230 convergence iter energy DeltaE RMS-Dens Diis-err time 29231 ---------------- ----- ----------------- --------- --------- --------- ------ 29232 d= 0,ls=0.0,diis 1 -527.3723761367 -5.27D+02 6.29D-03 1.56D-01 17.3 29233 d= 0,ls=0.0,diis 2 -527.3751057951 -2.73D-03 2.49D-03 8.00D-04 17.3 29234 d= 0,ls=0.0,diis 3 -527.3751447197 -3.89D-05 1.13D-03 4.88D-04 17.3 29235 d= 0,ls=0.0,diis 4 -527.3752075150 -6.28D-05 1.58D-05 9.68D-08 17.3 29236 d= 0,ls=0.0,diis 5 -527.3752075281 -1.31D-08 7.36D-09 2.50D-14 17.4 29237 29238 29239 Total DFT energy = -527.375207528093 29240 One electron energy = -728.137134952717 29241 Coulomb energy = 231.510739769727 29242 Exchange-Corr. energy = -30.748812345103 29243 Nuclear repulsion energy = 0.000000000000 29244 29245 Numeric. integr. density = 18.000000114030 29246 29247 Total iterative time = 0.1s 29248 29249 29250 29251 DFT Final Molecular Orbital Analysis 29252 ------------------------------------ 29253 29254 Vector 1 Occ=2.000000D+00 E=-1.142087D+02 29255 MO Center= 2.9D-18, -1.0D-18, -4.3D-20, r^2= 2.8D-03 29256 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29257 ----- ------------ --------------- ----- ------------ --------------- 29258 1 0.996281 1 Ar s 29259 29260 Vector 2 Occ=2.000000D+00 E=-1.083294D+01 29261 MO Center= -3.9D-17, -8.8D-17, -1.4D-16, r^2= 5.8D-02 29262 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29263 ----- ------------ --------------- ----- ------------ --------------- 29264 2 1.045632 1 Ar s 1 -0.311126 1 Ar s 29265 29266 Vector 3 Occ=2.000000D+00 E=-8.445689D+00 29267 MO Center= -1.8D-18, -9.3D-18, 6.3D-18, r^2= 5.0D-02 29268 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29269 ----- ------------ --------------- ----- ------------ --------------- 29270 5 0.817229 1 Ar px 6 -0.509919 1 Ar py 29271 7 0.250511 1 Ar pz 29272 29273 Vector 4 Occ=2.000000D+00 E=-8.445689D+00 29274 MO Center= -7.0D-18, -1.2D-18, -1.4D-17, r^2= 5.0D-02 29275 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29276 ----- ------------ --------------- ----- ------------ --------------- 29277 7 0.720396 1 Ar pz 5 -0.508713 1 Ar px 29278 6 -0.461384 1 Ar py 29279 29280 Vector 5 Occ=2.000000D+00 E=-8.445689D+00 29281 MO Center= 1.6D-17, 1.2D-16, 1.5D-16, r^2= 5.0D-02 29282 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29283 ----- ------------ --------------- ----- ------------ --------------- 29284 6 0.719544 1 Ar py 7 0.639460 1 Ar pz 29285 5 0.252949 1 Ar px 29286 29287 Vector 6 Occ=2.000000D+00 E=-8.816620D-01 29288 MO Center= -6.9D-18, 6.9D-17, 6.0D-17, r^2= 6.5D-01 29289 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29290 ----- ------------ --------------- ----- ------------ --------------- 29291 3 0.642679 1 Ar s 4 0.449122 1 Ar s 29292 2 0.398233 1 Ar s 29293 29294 Vector 7 Occ=2.000000D+00 E=-3.753362D-01 29295 MO Center= -1.8D-16, -7.0D-17, -3.0D-17, r^2= 9.3D-01 29296 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29297 ----- ------------ --------------- ----- ------------ --------------- 29298 10 0.669604 1 Ar pz 9 0.451345 1 Ar py 29299 13 0.273683 1 Ar pz 7 -0.262497 1 Ar pz 29300 12 0.184476 1 Ar py 6 -0.176935 1 Ar py 29301 29302 Vector 8 Occ=2.000000D+00 E=-3.753362D-01 29303 MO Center= 1.1D-16, -2.4D-16, 4.0D-17, r^2= 9.3D-01 29304 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29305 ----- ------------ --------------- ----- ------------ --------------- 29306 8 0.539349 1 Ar px 9 0.460690 1 Ar py 29307 10 -0.402465 1 Ar pz 11 0.220445 1 Ar px 29308 5 -0.211434 1 Ar px 12 0.188295 1 Ar py 29309 6 -0.180598 1 Ar py 13 -0.164497 1 Ar pz 29310 7 0.157773 1 Ar pz 29311 29312 Vector 9 Occ=2.000000D+00 E=-3.753362D-01 29313 MO Center= -3.3D-17, 1.3D-17, -1.9D-16, r^2= 9.3D-01 29314 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29315 ----- ------------ --------------- ----- ------------ --------------- 29316 8 0.600986 1 Ar px 9 -0.499162 1 Ar py 29317 11 0.245638 1 Ar px 5 -0.235597 1 Ar px 29318 10 0.234014 1 Ar pz 12 -0.204020 1 Ar py 29319 6 0.195680 1 Ar py 29320 29321 Vector 10 Occ=0.000000D+00 E= 4.023200D-01 29322 MO Center= -4.9D-16, 1.5D-15, 1.0D-15, r^2= 2.5D+00 29323 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29324 ----- ------------ --------------- ----- ------------ --------------- 29325 12 0.944983 1 Ar py 9 -0.828724 1 Ar py 29326 13 0.677581 1 Ar pz 10 -0.594220 1 Ar pz 29327 11 -0.340506 1 Ar px 8 0.298614 1 Ar px 29328 6 0.232757 1 Ar py 7 0.166894 1 Ar pz 29329 29330 Vector 11 Occ=0.000000D+00 E= 4.023200D-01 29331 MO Center= -1.1D-15, -4.4D-16, 5.3D-17, r^2= 2.5D+00 29332 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29333 ----- ------------ --------------- ----- ------------ --------------- 29334 11 1.127590 1 Ar px 8 -0.988866 1 Ar px 29335 12 0.440775 1 Ar py 9 -0.386548 1 Ar py 29336 5 0.277735 1 Ar px 29337 29338 Vector 12 Occ=0.000000D+00 E= 4.023200D-01 29339 MO Center= 5.7D-16, -1.2D-15, 2.0D-15, r^2= 2.5D+00 29340 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29341 ----- ------------ --------------- ----- ------------ --------------- 29342 13 1.003308 1 Ar pz 10 -0.879873 1 Ar pz 29343 12 -0.617071 1 Ar py 9 0.541155 1 Ar py 29344 11 0.283989 1 Ar px 8 -0.249051 1 Ar px 29345 7 0.247123 1 Ar pz 6 -0.151990 1 Ar py 29346 29347 Vector 13 Occ=0.000000D+00 E= 5.009267D-01 29348 MO Center= 8.7D-16, 3.0D-16, -3.0D-15, r^2= 1.7D+00 29349 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29350 ----- ------------ --------------- ----- ------------ --------------- 29351 4 1.957437 1 Ar s 3 -1.332047 1 Ar s 29352 14 -0.255847 1 Ar dxx 17 -0.255847 1 Ar dyy 29353 19 -0.255847 1 Ar dzz 29354 29355 Vector 14 Occ=0.000000D+00 E= 8.526652D-01 29356 MO Center= 1.7D-17, -1.2D-16, 4.2D-17, r^2= 5.8D-01 29357 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29358 ----- ------------ --------------- ----- ------------ --------------- 29359 19 -0.899229 1 Ar dzz 17 0.827013 1 Ar dyy 29360 29361 Vector 15 Occ=0.000000D+00 E= 8.526652D-01 29362 MO Center= -3.4D-17, -7.0D-17, 2.5D-17, r^2= 5.8D-01 29363 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29364 ----- ------------ --------------- ----- ------------ --------------- 29365 14 0.997272 1 Ar dxx 17 -0.561016 1 Ar dyy 29366 19 -0.436255 1 Ar dzz 29367 29368 Vector 16 Occ=0.000000D+00 E= 8.526652D-01 29369 MO Center= 7.0D-18, -3.2D-17, -4.1D-17, r^2= 5.8D-01 29370 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29371 ----- ------------ --------------- ----- ------------ --------------- 29372 18 1.325017 1 Ar dyz 15 0.872268 1 Ar dxy 29373 16 0.693586 1 Ar dxz 29374 29375 Vector 17 Occ=0.000000D+00 E= 8.526652D-01 29376 MO Center= 3.4D-16, 3.0D-17, -1.2D-16, r^2= 5.8D-01 29377 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29378 ----- ------------ --------------- ----- ------------ --------------- 29379 18 1.110928 1 Ar dyz 15 -0.957594 1 Ar dxy 29380 16 -0.920307 1 Ar dxz 29381 29382 Vector 18 Occ=0.000000D+00 E= 8.526652D-01 29383 MO Center= 2.0D-17, 4.3D-17, -4.4D-17, r^2= 5.8D-01 29384 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29385 ----- ------------ --------------- ----- ------------ --------------- 29386 16 1.292684 1 Ar dxz 15 -1.149694 1 Ar dxy 29387 29388 Vector 19 Occ=0.000000D+00 E= 4.151421D+00 29389 MO Center= 1.4D-17, 2.6D-17, 2.8D-17, r^2= 6.5D-01 29390 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29391 ----- ------------ --------------- ----- ------------ --------------- 29392 3 3.828221 1 Ar s 14 -2.024991 1 Ar dxx 29393 17 -2.024991 1 Ar dyy 19 -2.024991 1 Ar dzz 29394 4 0.916500 1 Ar s 2 0.679836 1 Ar s 29395 1 -0.197404 1 Ar s 29396 29397 ----------------------- 29398 Performance information 29399 ----------------------- 29400 29401 Timer overhead = 4.00D-07 seconds/call 29402 29403 Nr. of calls CPU time (s) Wall time (s) GFlops 29404 --------------- ------------------- ------------------------------ ------------------- 29405Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 29406dft: 1-e 5 5 5 0.0 0.0 0.0 2.26E-4 2.28E-4 2.29E-4 4.57E-5 0.0 0.0 0.0 29407dft: gues 1 1 1 3.20E-2 3.25E-2 3.30E-2 3.34E-2 3.34E-2 3.34E-2 3.34E-2 0.0 0.0 0.0 29408dft: xc 5 5 5 0.13 0.13 0.13 0.13 0.13 0.13 2.66E-2 0.0 0.0 0.0 29409dft:xcrho 40 47 55 1.30E-2 1.60E-2 1.80E-2 1.35E-2 1.46E-2 1.52E-2 2.77E-4 0.0 0.0 0.0 29410dft:tabcd 40 47 55 2.00E-2 2.05E-2 2.10E-2 1.94E-2 2.03E-2 2.23E-2 4.05E-4 0.0 0.0 0.0 29411dft:ebf 40 47 55 1.60E-2 1.70E-2 1.80E-2 1.70E-2 1.86E-2 2.13E-2 3.87E-4 0.0 0.0 0.0 29412dft:excf 40 47 55 1.60E-2 1.70E-2 1.90E-2 1.77E-2 1.85E-2 1.91E-2 3.47E-4 0.0 0.0 0.0 29413dft:diag 6 6 6 0.0 0.0 0.0 4.03E-4 4.03E-4 4.03E-4 6.72E-5 0.0 0.0 0.0 29414dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.88E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 29415dft:bld12 5 5 5 0.0 1.50E-3 2.00E-3 5.13E-4 5.13E-4 5.14E-4 1.03E-4 0.0 0.0 0.0 29416dft:diis 5 5 5 0.0 1.50E-3 2.00E-3 1.77E-3 1.77E-3 1.78E-3 3.55E-4 0.0 0.0 0.0 29417dft:fockb 5 5 5 0.13 0.13 0.13 0.13 0.13 0.13 2.67E-2 0.0 0.0 0.0 29418dft:dgemm 41 41 41 0.0 0.0 0.0 1.10E-3 1.13E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 29419dft:scfen 1 1 1 0.0 3.25E-3 5.00E-3 4.82E-3 4.82E-3 4.82E-3 4.82E-3 0.0 0.0 0.0 29420dft:scf 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 29421dft:total 1 1 1 0.18 0.18 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 29422 29423 The average no. of pstat calls per process was 2.69D+02 29424 with a timing overhead of 1.08D-04s 29425 29426 29427 Task times cpu: 0.2s wall: 0.2s 29428 29429 29430 NWChem Input Module 29431 ------------------- 29432 29433 29434 29435 NWChem DFT Module 29436 ----------------- 29437 29438 29439 29440 29441 Summary of "ao basis" -> "ao basis" (cartesian) 29442 ------------------------------------------------------------------------------ 29443 Tag Description Shells Functions and Types 29444 ---------------- ------------------------------ ------ --------------------- 29445 Ar user specified 8 19 4s3p1d 29446 29447 29448 Caching 1-el integrals 29449 29450 General Information 29451 ------------------- 29452 SCF calculation type: DFT 29453 Wavefunction type: closed shell. 29454 No. of atoms : 1 29455 No. of electrons : 18 29456 Alpha electrons : 9 29457 Beta electrons : 9 29458 Charge : 0 29459 Spin multiplicity: 1 29460 Use of symmetry is: off; symmetry adaption is: off 29461 Maximum number of iterations: 30 29462 AO basis - number of functions: 19 29463 number of shells: 8 29464 Convergence on energy requested: 1.00D-06 29465 Convergence on density requested: 1.00D-05 29466 Convergence on gradient requested: 5.00D-04 29467 29468 XC Information 29469 -------------- 29470 Slater Exchange Functional 1.000 local 29471 VWN V Correlation Functional 1.000 local 29472 29473 Grid Information 29474 ---------------- 29475 Grid used for XC integration: medium 29476 Radial quadrature: Mura-Knowles 29477 Angular quadrature: Lebedev. 29478 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 29479 --- ---------- --------- --------- --------- 29480 Ar 1.00 88 4.0 590 29481 Grid pruning is: on 29482 Number of quadrature shells: 88 29483 Spatial weights used: Erf1 29484 29485 Convergence Information 29486 ----------------------- 29487 Convergence aids based upon iterative change in 29488 total energy or number of iterations. 29489 Levelshifting, if invoked, occurs when the 29490 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 29491 DIIS, if invoked, will attempt to extrapolate 29492 using up to (NFOCK): 10 stored Fock matrices. 29493 29494 Damping( 0%) Levelshifting(0.5) DIIS 29495 --------------- ------------------- --------------- 29496 dE on: start ASAP start 29497 dE off: 2 iters 30 iters 30 iters 29498 29499 29500 Screening Tolerance Information 29501 ------------------------------- 29502 Density screening/tol_rho: 1.00D-10 29503 AO Gaussian exp screening on grid/accAOfunc: 14 29504 CD Gaussian exp screening on grid/accCDfunc: 20 29505 XC Gaussian exp screening on grid/accXCfunc: 20 29506 Schwarz screening/accCoul: 1.00D-08 29507 29508 ================================== 29509 === Current Density Functional === 29510 ================================== 29511 29512 1.00000000 RPBE (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) 29513 29514 Superposition of Atomic Density Guess 29515 ------------------------------------- 29516 29517 Sum of atomic energies: -526.71772032 29518 29519 Non-variational initial energy 29520 ------------------------------ 29521 29522 Total energy = -526.717720 29523 1-e energy = -727.986939 29524 2-e energy = 201.269218 29525 HOMO = -0.592639 29526 LUMO = 0.610043 29527 29528 Time after variat. SCF: 17.4 29529 Time prior to 1st pass: 17.4 29530 29531 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 29532 Record size in doubles = 12289 No. of grid_pts per rec = 3070 29533 Max. records in memory = 6 Max. recs in file = 253312716 29534 29535 29536 Memory utilization after 1st SCF pass: 29537 Heap Space remaining (MW): 13.03 13031073 29538 Stack Space remaining (MW): 13.11 13107002 29539 29540 convergence iter energy DeltaE RMS-Dens Diis-err time 29541 ---------------- ----- ----------------- --------- --------- --------- ------ 29542 d= 0,ls=0.0,diis 1 -527.4122204010 -5.27D+02 6.14D-03 1.46D-01 17.4 29543 d= 0,ls=0.0,diis 2 -527.4148151122 -2.59D-03 2.33D-03 7.20D-04 17.5 29544 d= 0,ls=0.0,diis 3 -527.4148484813 -3.34D-05 1.06D-03 4.32D-04 17.5 29545 d= 0,ls=0.0,diis 4 -527.4149042990 -5.58D-05 1.37D-05 7.62D-08 17.5 29546 d= 0,ls=0.0,diis 5 -527.4149043089 -9.90D-09 2.03D-08 1.32D-13 17.6 29547 29548 29549 Total DFT energy = -527.414904308920 29550 One electron energy = -728.125928360577 29551 Coulomb energy = 231.499164827206 29552 Exchange-Corr. energy = -30.788140775549 29553 Nuclear repulsion energy = 0.000000000000 29554 29555 Numeric. integr. density = 18.000000114363 29556 29557 Total iterative time = 0.1s 29558 29559 29560 29561 DFT Final Molecular Orbital Analysis 29562 ------------------------------------ 29563 29564 Vector 1 Occ=2.000000D+00 E=-1.142164D+02 29565 MO Center= 1.5D-18, 2.4D-19, -2.9D-18, r^2= 2.8D-03 29566 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29567 ----- ------------ --------------- ----- ------------ --------------- 29568 1 0.996297 1 Ar s 29569 29570 Vector 2 Occ=2.000000D+00 E=-1.083515D+01 29571 MO Center= -4.3D-17, -4.1D-17, 1.0D-16, r^2= 5.8D-02 29572 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29573 ----- ------------ --------------- ----- ------------ --------------- 29574 2 1.045846 1 Ar s 1 -0.311162 1 Ar s 29575 29576 Vector 3 Occ=2.000000D+00 E=-8.445737D+00 29577 MO Center= -3.4D-17, 7.0D-17, -4.2D-17, r^2= 5.0D-02 29578 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29579 ----- ------------ --------------- ----- ------------ --------------- 29580 6 0.698745 1 Ar py 7 -0.574374 1 Ar pz 29581 5 -0.415424 1 Ar px 29582 29583 Vector 4 Occ=2.000000D+00 E=-8.445737D+00 29584 MO Center= 2.3D-17, 4.3D-17, -1.4D-18, r^2= 5.0D-02 29585 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29586 ----- ------------ --------------- ----- ------------ --------------- 29587 6 0.708860 1 Ar py 7 0.566135 1 Ar pz 29588 5 0.409555 1 Ar px 29589 29590 Vector 5 Occ=2.000000D+00 E=-8.445737D+00 29591 MO Center= 1.1D-16, 1.8D-17, -3.8D-17, r^2= 5.0D-02 29592 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29593 ----- ------------ --------------- ----- ------------ --------------- 29594 5 0.806483 1 Ar px 7 -0.583363 1 Ar pz 29595 29596 Vector 6 Occ=2.000000D+00 E=-8.821211D-01 29597 MO Center= 2.7D-17, 7.2D-17, 1.9D-16, r^2= 6.5D-01 29598 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29599 ----- ------------ --------------- ----- ------------ --------------- 29600 3 0.641809 1 Ar s 4 0.448038 1 Ar s 29601 2 0.397813 1 Ar s 29602 29603 Vector 7 Occ=2.000000D+00 E=-3.755021D-01 29604 MO Center= 1.3D-18, -1.3D-17, -3.4D-17, r^2= 9.3D-01 29605 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29606 ----- ------------ --------------- ----- ------------ --------------- 29607 9 0.785032 1 Ar py 12 0.321502 1 Ar py 29608 6 -0.307715 1 Ar py 10 -0.205161 1 Ar pz 29609 29610 Vector 8 Occ=2.000000D+00 E=-3.755021D-01 29611 MO Center= 2.2D-16, -9.7D-17, -3.7D-16, r^2= 9.3D-01 29612 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29613 ----- ------------ --------------- ----- ------------ --------------- 29614 10 0.739965 1 Ar pz 13 0.303046 1 Ar pz 29615 7 -0.290050 1 Ar pz 8 -0.262199 1 Ar px 29616 9 0.219350 1 Ar py 29617 29618 Vector 9 Occ=2.000000D+00 E=-3.755021D-01 29619 MO Center= -3.4D-17, 6.5D-18, 2.8D-17, r^2= 9.3D-01 29620 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29621 ----- ------------ --------------- ----- ------------ --------------- 29622 8 0.767866 1 Ar px 11 0.314472 1 Ar px 29623 5 -0.300987 1 Ar px 10 0.273444 1 Ar pz 29624 29625 Vector 10 Occ=0.000000D+00 E= 4.002294D-01 29626 MO Center= -5.8D-16, 3.1D-15, 1.2D-15, r^2= 2.5D+00 29627 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29628 ----- ------------ --------------- ----- ------------ --------------- 29629 12 1.102280 1 Ar py 9 -0.967078 1 Ar py 29630 13 0.461509 1 Ar pz 10 -0.404902 1 Ar pz 29631 6 0.271586 1 Ar py 11 -0.199286 1 Ar px 29632 8 0.174842 1 Ar px 29633 29634 Vector 11 Occ=0.000000D+00 E= 4.002294D-01 29635 MO Center= 3.0D-16, -7.8D-16, 1.9D-15, r^2= 2.5D+00 29636 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29637 ----- ------------ --------------- ----- ------------ --------------- 29638 13 1.117959 1 Ar pz 10 -0.980834 1 Ar pz 29639 12 -0.439787 1 Ar py 9 0.385844 1 Ar py 29640 7 0.275449 1 Ar pz 11 0.156462 1 Ar px 29641 29642 Vector 12 Occ=0.000000D+00 E= 4.002294D-01 29643 MO Center= -2.3D-15, -4.9D-16, 1.4D-16, r^2= 2.5D+00 29644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29645 ----- ------------ --------------- ----- ------------ --------------- 29646 11 1.184707 1 Ar px 8 -1.039395 1 Ar px 29647 5 0.291895 1 Ar px 12 0.243502 1 Ar py 29648 9 -0.213635 1 Ar py 29649 29650 Vector 13 Occ=0.000000D+00 E= 5.022470D-01 29651 MO Center= 2.7D-15, -2.0D-15, -3.1D-15, r^2= 1.7D+00 29652 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29653 ----- ------------ --------------- ----- ------------ --------------- 29654 4 1.957679 1 Ar s 3 -1.331512 1 Ar s 29655 14 -0.255996 1 Ar dxx 17 -0.255996 1 Ar dyy 29656 19 -0.255996 1 Ar dzz 29657 29658 Vector 14 Occ=0.000000D+00 E= 8.519025D-01 29659 MO Center= 6.7D-17, -8.0D-18, -5.6D-19, r^2= 5.8D-01 29660 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29661 ----- ------------ --------------- ----- ------------ --------------- 29662 16 1.291703 1 Ar dxz 15 -1.127010 1 Ar dxy 29663 18 -0.208820 1 Ar dyz 29664 29665 Vector 15 Occ=0.000000D+00 E= 8.519025D-01 29666 MO Center= 2.9D-17, 9.2D-17, -5.5D-17, r^2= 5.8D-01 29667 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29668 ----- ------------ --------------- ----- ------------ --------------- 29669 17 0.991635 1 Ar dyy 14 -0.550635 1 Ar dxx 29670 19 -0.441000 1 Ar dzz 15 0.172491 1 Ar dxy 29671 29672 Vector 16 Occ=0.000000D+00 E= 8.519025D-01 29673 MO Center= 8.6D-17, -7.4D-18, 1.1D-17, r^2= 5.8D-01 29674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29675 ----- ------------ --------------- ----- ------------ --------------- 29676 19 -0.892633 1 Ar dzz 14 0.833455 1 Ar dxx 29677 29678 Vector 17 Occ=0.000000D+00 E= 8.519025D-01 29679 MO Center= -4.0D-18, -4.6D-17, 3.0D-17, r^2= 5.8D-01 29680 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29681 ----- ------------ --------------- ----- ------------ --------------- 29682 16 1.077137 1 Ar dxz 15 1.066142 1 Ar dxy 29683 18 0.820525 1 Ar dyz 29684 29685 Vector 18 Occ=0.000000D+00 E= 8.519025D-01 29686 MO Center= 7.0D-18, -7.1D-17, 4.2D-17, r^2= 5.8D-01 29687 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29688 ----- ------------ --------------- ----- ------------ --------------- 29689 18 1.508072 1 Ar dyz 15 -0.747646 1 Ar dxy 29690 16 -0.407764 1 Ar dxz 29691 29692 Vector 19 Occ=0.000000D+00 E= 4.153040D+00 29693 MO Center= -5.3D-17, 5.8D-17, 8.0D-18, r^2= 6.5D-01 29694 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29695 ----- ------------ --------------- ----- ------------ --------------- 29696 3 3.828548 1 Ar s 14 -2.024966 1 Ar dxx 29697 17 -2.024966 1 Ar dyy 19 -2.024966 1 Ar dzz 29698 4 0.916515 1 Ar s 2 0.679755 1 Ar s 29699 1 -0.197362 1 Ar s 29700 29701 ----------------------- 29702 Performance information 29703 ----------------------- 29704 29705 Timer overhead = 5.00D-07 seconds/call 29706 29707 Nr. of calls CPU time (s) Wall time (s) GFlops 29708 --------------- ------------------- ------------------------------ ------------------- 29709Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 29710dft: 1-e 5 5 5 0.0 0.0 0.0 2.27E-4 2.28E-4 2.29E-4 4.58E-5 0.0 0.0 0.0 29711dft: gues 1 1 1 3.00E-2 3.22E-2 3.40E-2 3.40E-2 3.40E-2 3.40E-2 3.40E-2 0.0 0.0 0.0 29712dft: xc 5 5 5 0.13 0.13 0.13 0.13 0.13 0.13 2.67E-2 0.0 0.0 0.0 29713dft:xcrho 40 47 55 1.20E-2 1.42E-2 1.50E-2 1.33E-2 1.45E-2 1.52E-2 2.76E-4 0.0 0.0 0.0 29714dft:tabcd 40 47 55 1.80E-2 2.02E-2 2.30E-2 1.93E-2 2.03E-2 2.23E-2 4.05E-4 0.0 0.0 0.0 29715dft:ebf 40 47 55 1.70E-2 1.95E-2 2.40E-2 1.69E-2 1.86E-2 2.14E-2 3.88E-4 0.0 0.0 0.0 29716dft:excf 40 47 55 1.60E-2 1.92E-2 2.10E-2 1.82E-2 1.89E-2 1.95E-2 3.54E-4 0.0 0.0 0.0 29717dft:diag 6 6 6 0.0 0.0 0.0 4.04E-4 4.06E-4 4.07E-4 6.79E-5 0.0 0.0 0.0 29718dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.86E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 29719dft:bld12 5 5 5 2.00E-3 2.00E-3 2.00E-3 5.28E-4 5.28E-4 5.29E-4 1.06E-4 0.0 0.0 0.0 29720dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.79E-3 1.79E-3 1.79E-3 3.59E-4 0.0 0.0 0.0 29721dft:fockb 5 5 5 0.13 0.13 0.13 0.13 0.13 0.13 2.68E-2 0.0 0.0 0.0 29722dft:dgemm 41 41 41 9.99E-4 9.99E-4 1.00E-3 1.12E-3 1.16E-3 1.17E-3 2.86E-5 0.0 0.0 0.0 29723dft:scfen 1 1 1 2.00E-3 4.25E-3 5.00E-3 4.65E-3 4.65E-3 4.65E-3 4.65E-3 0.0 0.0 0.0 29724dft:scf 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 29725dft:total 1 1 1 0.18 0.18 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 29726 29727 The average no. of pstat calls per process was 2.69D+02 29728 with a timing overhead of 1.34D-04s 29729 29730 29731 Task times cpu: 0.2s wall: 0.2s 29732 29733 29734 NWChem Input Module 29735 ------------------- 29736 29737 29738 29739 NWChem DFT Module 29740 ----------------- 29741 29742 29743 29744 29745 Summary of "ao basis" -> "ao basis" (cartesian) 29746 ------------------------------------------------------------------------------ 29747 Tag Description Shells Functions and Types 29748 ---------------- ------------------------------ ------ --------------------- 29749 Ar user specified 8 19 4s3p1d 29750 29751 29752 Caching 1-el integrals 29753 29754 General Information 29755 ------------------- 29756 SCF calculation type: DFT 29757 Wavefunction type: closed shell. 29758 No. of atoms : 1 29759 No. of electrons : 18 29760 Alpha electrons : 9 29761 Beta electrons : 9 29762 Charge : 0 29763 Spin multiplicity: 1 29764 Use of symmetry is: off; symmetry adaption is: off 29765 Maximum number of iterations: 30 29766 AO basis - number of functions: 19 29767 number of shells: 8 29768 Convergence on energy requested: 1.00D-06 29769 Convergence on density requested: 1.00D-05 29770 Convergence on gradient requested: 5.00D-04 29771 29772 XC Information 29773 -------------- 29774 Slater Exchange Functional 1.000 local 29775 VWN V Correlation Functional 1.000 local 29776 29777 Grid Information 29778 ---------------- 29779 Grid used for XC integration: medium 29780 Radial quadrature: Mura-Knowles 29781 Angular quadrature: Lebedev. 29782 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 29783 --- ---------- --------- --------- --------- 29784 Ar 1.00 88 4.0 590 29785 Grid pruning is: on 29786 Number of quadrature shells: 88 29787 Spatial weights used: Erf1 29788 29789 Convergence Information 29790 ----------------------- 29791 Convergence aids based upon iterative change in 29792 total energy or number of iterations. 29793 Levelshifting, if invoked, occurs when the 29794 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 29795 DIIS, if invoked, will attempt to extrapolate 29796 using up to (NFOCK): 10 stored Fock matrices. 29797 29798 Damping( 0%) Levelshifting(0.5) DIIS 29799 --------------- ------------------- --------------- 29800 dE on: start ASAP start 29801 dE off: 2 iters 30 iters 30 iters 29802 29803 29804 Screening Tolerance Information 29805 ------------------------------- 29806 Density screening/tol_rho: 1.00D-10 29807 AO Gaussian exp screening on grid/accAOfunc: 14 29808 CD Gaussian exp screening on grid/accCDfunc: 20 29809 XC Gaussian exp screening on grid/accXCfunc: 20 29810 Schwarz screening/accCoul: 1.00D-08 29811 29812 ================================== 29813 === Current Density Functional === 29814 ================================== 29815 29816 1.00000000 PBEOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 111, 5656 (1999) doi:10.1063/1.479954) 29817 29818 Superposition of Atomic Density Guess 29819 ------------------------------------- 29820 29821 Sum of atomic energies: -526.71772032 29822 29823 Non-variational initial energy 29824 ------------------------------ 29825 29826 Total energy = -526.717720 29827 1-e energy = -727.986939 29828 2-e energy = 201.269218 29829 HOMO = -0.592639 29830 LUMO = 0.610043 29831 29832 Time after variat. SCF: 17.6 29833 Time prior to 1st pass: 17.6 29834 29835 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 29836 Record size in doubles = 12289 No. of grid_pts per rec = 3070 29837 Max. records in memory = 6 Max. recs in file = 253312716 29838 29839 29840 Memory utilization after 1st SCF pass: 29841 Heap Space remaining (MW): 13.03 13031073 29842 Stack Space remaining (MW): 13.11 13107002 29843 29844 convergence iter energy DeltaE RMS-Dens Diis-err time 29845 ---------------- ----- ----------------- --------- --------- --------- ------ 29846 d= 0,ls=0.0,diis 1 -527.2833028605 -5.27D+02 6.62D-03 2.01D-01 17.6 29847 d= 0,ls=0.0,diis 2 -527.2868229480 -3.52D-03 1.97D-03 6.83D-04 17.7 29848 d= 0,ls=0.0,diis 3 -527.2868476344 -2.47D-05 9.34D-04 3.24D-04 17.7 29849 d= 0,ls=0.0,diis 4 -527.2868897980 -4.22D-05 8.01D-06 9.90D-08 17.7 29850 d= 0,ls=0.0,diis 5 -527.2868898004 -2.33D-09 7.87D-08 2.15D-12 17.7 29851 29852 29853 Total DFT energy = -527.286889800371 29854 One electron energy = -728.075652543272 29855 Coulomb energy = 231.442258686700 29856 Exchange-Corr. energy = -30.653495943800 29857 Nuclear repulsion energy = 0.000000000000 29858 29859 Numeric. integr. density = 18.000000115491 29860 29861 Total iterative time = 0.1s 29862 29863 29864 29865 DFT Final Molecular Orbital Analysis 29866 ------------------------------------ 29867 29868 Vector 1 Occ=2.000000D+00 E=-1.142196D+02 29869 MO Center= 1.0D-18, -5.3D-19, -2.9D-19, r^2= 2.8D-03 29870 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29871 ----- ------------ --------------- ----- ------------ --------------- 29872 1 0.996248 1 Ar s 29873 29874 Vector 2 Occ=2.000000D+00 E=-1.082441D+01 29875 MO Center= 1.8D-17, 2.4D-17, -5.7D-17, r^2= 5.8D-02 29876 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29877 ----- ------------ --------------- ----- ------------ --------------- 29878 2 1.044584 1 Ar s 1 -0.310855 1 Ar s 29879 29880 Vector 3 Occ=2.000000D+00 E=-8.447717D+00 29881 MO Center= -6.3D-18, 2.9D-17, 1.1D-17, r^2= 5.0D-02 29882 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29883 ----- ------------ --------------- ----- ------------ --------------- 29884 5 0.921986 1 Ar px 6 0.265679 1 Ar py 29885 7 0.263804 1 Ar pz 29886 29887 Vector 4 Occ=2.000000D+00 E=-8.447717D+00 29888 MO Center= 2.7D-18, 2.4D-17, 4.2D-17, r^2= 5.0D-02 29889 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29890 ----- ------------ --------------- ----- ------------ --------------- 29891 7 0.959340 1 Ar pz 5 -0.248391 1 Ar px 29892 29893 Vector 5 Occ=2.000000D+00 E=-8.447717D+00 29894 MO Center= 5.7D-18, 1.2D-17, 1.2D-18, r^2= 5.0D-02 29895 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29896 ----- ------------ --------------- ----- ------------ --------------- 29897 6 0.954697 1 Ar py 5 -0.280142 1 Ar px 29898 29899 Vector 6 Occ=2.000000D+00 E=-8.733639D-01 29900 MO Center= 6.7D-17, 6.9D-18, 9.2D-17, r^2= 6.5D-01 29901 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29902 ----- ------------ --------------- ----- ------------ --------------- 29903 3 0.653391 1 Ar s 4 0.449898 1 Ar s 29904 2 0.400789 1 Ar s 29905 29906 Vector 7 Occ=2.000000D+00 E=-3.684525D-01 29907 MO Center= 1.1D-16, -2.2D-16, 2.4D-17, r^2= 9.3D-01 29908 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29909 ----- ------------ --------------- ----- ------------ --------------- 29910 10 0.737333 1 Ar pz 8 0.321773 1 Ar px 29911 13 0.303991 1 Ar pz 7 -0.289541 1 Ar pz 29912 29913 Vector 8 Occ=2.000000D+00 E=-3.684525D-01 29914 MO Center= -1.7D-18, -1.1D-16, 2.3D-17, r^2= 9.3D-01 29915 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29916 ----- ------------ --------------- ----- ------------ --------------- 29917 8 0.731863 1 Ar px 10 -0.337759 1 Ar pz 29918 11 0.301736 1 Ar px 5 -0.287393 1 Ar px 29919 29920 Vector 9 Occ=2.000000D+00 E=-3.684525D-01 29921 MO Center= 6.7D-17, -7.5D-17, -5.6D-17, r^2= 9.3D-01 29922 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29923 ----- ------------ --------------- ----- ------------ --------------- 29924 9 0.796772 1 Ar py 12 0.328497 1 Ar py 29925 6 -0.312882 1 Ar py 8 0.151312 1 Ar px 29926 29927 Vector 10 Occ=0.000000D+00 E= 3.969890D-01 29928 MO Center= -1.8D-16, -4.3D-17, -2.7D-15, r^2= 2.5D+00 29929 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29930 ----- ------------ --------------- ----- ------------ --------------- 29931 13 1.209272 1 Ar pz 10 -1.062440 1 Ar pz 29932 7 0.298869 1 Ar pz 29933 29934 Vector 11 Occ=0.000000D+00 E= 3.969890D-01 29935 MO Center= -1.9D-16, -4.9D-17, 1.1D-17, r^2= 2.5D+00 29936 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29937 ----- ------------ --------------- ----- ------------ --------------- 29938 11 1.209256 1 Ar px 8 -1.062426 1 Ar px 29939 5 0.298865 1 Ar px 29940 29941 Vector 12 Occ=0.000000D+00 E= 3.969890D-01 29942 MO Center= 7.9D-17, 1.8D-15, -7.0D-17, r^2= 2.5D+00 29943 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29944 ----- ------------ --------------- ----- ------------ --------------- 29945 12 1.211026 1 Ar py 9 -1.063982 1 Ar py 29946 6 0.299302 1 Ar py 29947 29948 Vector 13 Occ=0.000000D+00 E= 5.003988D-01 29949 MO Center= 2.9D-16, -1.7D-15, 2.6D-15, r^2= 1.7D+00 29950 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29951 ----- ------------ --------------- ----- ------------ --------------- 29952 4 1.957321 1 Ar s 3 -1.333497 1 Ar s 29953 14 -0.254803 1 Ar dxx 17 -0.254803 1 Ar dyy 29954 19 -0.254803 1 Ar dzz 29955 29956 Vector 14 Occ=0.000000D+00 E= 8.625678D-01 29957 MO Center= 4.1D-17, -1.0D-16, -1.0D-16, r^2= 5.8D-01 29958 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29959 ----- ------------ --------------- ----- ------------ --------------- 29960 17 0.943411 1 Ar dyy 19 -0.750202 1 Ar dzz 29961 14 -0.193209 1 Ar dxx 29962 29963 Vector 15 Occ=0.000000D+00 E= 8.625678D-01 29964 MO Center= -1.2D-16, -3.7D-17, 1.2D-17, r^2= 5.8D-01 29965 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29966 ----- ------------ --------------- ----- ------------ --------------- 29967 14 0.978003 1 Ar dxx 19 -0.660220 1 Ar dzz 29968 17 -0.317783 1 Ar dyy 29969 29970 Vector 16 Occ=0.000000D+00 E= 8.625678D-01 29971 MO Center= -2.1D-16, 2.3D-17, -7.9D-17, r^2= 5.8D-01 29972 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29973 ----- ------------ --------------- ----- ------------ --------------- 29974 16 1.577260 1 Ar dxz 15 -0.696113 1 Ar dxy 29975 29976 Vector 17 Occ=0.000000D+00 E= 8.625678D-01 29977 MO Center= -1.1D-16, 3.7D-17, 2.1D-16, r^2= 5.8D-01 29978 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29979 ----- ------------ --------------- ----- ------------ --------------- 29980 15 1.299858 1 Ar dxy 18 -0.929373 1 Ar dyz 29981 16 0.659571 1 Ar dxz 29982 29983 Vector 18 Occ=0.000000D+00 E= 8.625678D-01 29984 MO Center= 4.0D-17, 7.1D-17, 3.6D-18, r^2= 5.8D-01 29985 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29986 ----- ------------ --------------- ----- ------------ --------------- 29987 18 1.454718 1 Ar dyz 15 0.892782 1 Ar dxy 29988 16 0.272040 1 Ar dxz 29989 29990 Vector 19 Occ=0.000000D+00 E= 4.144564D+00 29991 MO Center= 4.4D-17, 3.5D-17, -1.3D-17, r^2= 6.5D-01 29992 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29993 ----- ------------ --------------- ----- ------------ --------------- 29994 3 3.825921 1 Ar s 14 -2.025148 1 Ar dxx 29995 17 -2.025148 1 Ar dyy 19 -2.025148 1 Ar dzz 29996 4 0.916370 1 Ar s 2 0.679940 1 Ar s 29997 1 -0.197477 1 Ar s 29998 29999 ----------------------- 30000 Performance information 30001 ----------------------- 30002 30003 Timer overhead = 5.00D-07 seconds/call 30004 30005 Nr. of calls CPU time (s) Wall time (s) GFlops 30006 --------------- ------------------- ------------------------------ ------------------- 30007Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 30008dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.32E-4 2.34E-4 2.37E-4 4.73E-5 0.0 0.0 0.0 30009dft: gues 1 1 1 3.10E-2 3.22E-2 3.40E-2 3.37E-2 3.37E-2 3.37E-2 3.37E-2 0.0 0.0 0.0 30010dft: xc 5 5 5 0.12 0.12 0.12 0.13 0.13 0.13 2.50E-2 0.0 0.0 0.0 30011dft:xcrho 35 47 60 1.20E-2 1.40E-2 1.60E-2 1.37E-2 1.45E-2 1.52E-2 2.54E-4 0.0 0.0 0.0 30012dft:tabcd 35 47 60 1.70E-2 1.95E-2 2.20E-2 1.88E-2 2.04E-2 2.17E-2 3.62E-4 0.0 0.0 0.0 30013dft:ebf 35 47 60 1.50E-2 1.80E-2 2.20E-2 1.72E-2 1.87E-2 2.16E-2 3.61E-4 0.0 0.0 0.0 30014dft:excf 35 47 60 1.00E-2 1.20E-2 1.40E-2 1.14E-2 1.16E-2 1.19E-2 1.99E-4 0.0 0.0 0.0 30015dft:diag 6 6 6 0.0 0.0 0.0 4.05E-4 4.06E-4 4.06E-4 6.76E-5 0.0 0.0 0.0 30016dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.77E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 30017dft:bld12 5 5 5 0.0 0.0 0.0 5.00E-4 5.00E-4 5.01E-4 1.00E-4 0.0 0.0 0.0 30018dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 1.77E-3 1.77E-3 1.77E-3 3.55E-4 0.0 0.0 0.0 30019dft:fockb 5 5 5 0.12 0.12 0.12 0.13 0.13 0.13 2.51E-2 0.0 0.0 0.0 30020dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.10E-3 1.14E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 30021dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 4.50E-3 4.50E-3 4.50E-3 4.50E-3 0.0 0.0 0.0 30022dft:scf 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 30023dft:total 1 1 1 0.17 0.18 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 30024 30025 The average no. of pstat calls per process was 2.69D+02 30026 with a timing overhead of 1.34D-04s 30027 30028 30029 Task times cpu: 0.2s wall: 0.2s 30030 30031 30032 NWChem Input Module 30033 ------------------- 30034 30035 30036 30037 NWChem DFT Module 30038 ----------------- 30039 30040 30041 30042 30043 Summary of "ao basis" -> "ao basis" (cartesian) 30044 ------------------------------------------------------------------------------ 30045 Tag Description Shells Functions and Types 30046 ---------------- ------------------------------ ------ --------------------- 30047 Ar user specified 8 19 4s3p1d 30048 30049 30050 Caching 1-el integrals 30051 30052 General Information 30053 ------------------- 30054 SCF calculation type: DFT 30055 Wavefunction type: closed shell. 30056 No. of atoms : 1 30057 No. of electrons : 18 30058 Alpha electrons : 9 30059 Beta electrons : 9 30060 Charge : 0 30061 Spin multiplicity: 1 30062 Use of symmetry is: off; symmetry adaption is: off 30063 Maximum number of iterations: 30 30064 AO basis - number of functions: 19 30065 number of shells: 8 30066 Convergence on energy requested: 1.00D-06 30067 Convergence on density requested: 1.00D-05 30068 Convergence on gradient requested: 5.00D-04 30069 30070 XC Information 30071 -------------- 30072 Slater Exchange Functional 1.000 local 30073 VWN V Correlation Functional 1.000 local 30074 30075 Grid Information 30076 ---------------- 30077 Grid used for XC integration: medium 30078 Radial quadrature: Mura-Knowles 30079 Angular quadrature: Lebedev. 30080 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 30081 --- ---------- --------- --------- --------- 30082 Ar 1.00 88 4.0 590 30083 Grid pruning is: on 30084 Number of quadrature shells: 88 30085 Spatial weights used: Erf1 30086 30087 Convergence Information 30088 ----------------------- 30089 Convergence aids based upon iterative change in 30090 total energy or number of iterations. 30091 Levelshifting, if invoked, occurs when the 30092 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 30093 DIIS, if invoked, will attempt to extrapolate 30094 using up to (NFOCK): 10 stored Fock matrices. 30095 30096 Damping( 0%) Levelshifting(0.5) DIIS 30097 --------------- ------------------- --------------- 30098 dE on: start ASAP start 30099 dE off: 2 iters 30 iters 30 iters 30100 30101 30102 Screening Tolerance Information 30103 ------------------------------- 30104 Density screening/tol_rho: 1.00D-10 30105 AO Gaussian exp screening on grid/accAOfunc: 14 30106 CD Gaussian exp screening on grid/accCDfunc: 20 30107 XC Gaussian exp screening on grid/accXCfunc: 20 30108 Schwarz screening/accCoul: 1.00D-08 30109 30110 ================================== 30111 === Current Density Functional === 30112 ================================== 30113 30114 0.28000000 Hartree-Fock Exchange 30115 1.00000000 PW6B95 (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 30116 30117 Superposition of Atomic Density Guess 30118 ------------------------------------- 30119 30120 Sum of atomic energies: -526.71772032 30121 30122 Non-variational initial energy 30123 ------------------------------ 30124 30125 Total energy = -526.717720 30126 1-e energy = -727.986939 30127 2-e energy = 201.269218 30128 HOMO = -0.592639 30129 LUMO = 0.610043 30130 30131 Time after variat. SCF: 17.8 30132 Time prior to 1st pass: 17.8 30133 30134 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 30135 Record size in doubles = 12289 No. of grid_pts per rec = 3070 30136 Max. records in memory = 6 Max. recs in file = 253312716 30137 30138 30139 Memory utilization after 1st SCF pass: 30140 Heap Space remaining (MW): 13.03 13031073 30141 Stack Space remaining (MW): 13.11 13107002 30142 30143 convergence iter energy DeltaE RMS-Dens Diis-err time 30144 ---------------- ----- ----------------- --------- --------- --------- ------ 30145 d= 0,ls=0.0,diis 1 -527.8552167210 -5.28D+02 6.38D-03 7.59D-02 17.8 30146 d= 0,ls=0.0,diis 2 -527.8569089515 -1.69D-03 3.51D-03 1.61D-03 17.9 30147 d= 0,ls=0.0,diis 3 -527.8570523891 -1.43D-04 1.33D-03 6.97D-04 17.9 30148 d= 0,ls=0.0,diis 4 -527.8571380925 -8.57D-05 2.08D-05 1.65D-07 17.9 30149 d= 0,ls=0.0,diis 5 -527.8571381129 -2.04D-08 4.77D-07 7.84D-11 18.0 30150 30151 30152 Total DFT energy = -527.857138112867 30153 One electron energy = -728.364647809558 30154 Coulomb energy = 231.761646839575 30155 Exchange-Corr. energy = -31.254137142884 30156 Nuclear repulsion energy = 0.000000000000 30157 30158 Numeric. integr. density = 18.000000111475 30159 30160 Total iterative time = 0.2s 30161 30162 30163 30164 DFT Final Molecular Orbital Analysis 30165 ------------------------------------ 30166 30167 Vector 1 Occ=2.000000D+00 E=-1.155400D+02 30168 MO Center= -3.5D-18, 3.8D-18, -2.2D-18, r^2= 2.8D-03 30169 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30170 ----- ------------ --------------- ----- ------------ --------------- 30171 1 0.996379 1 Ar s 30172 30173 Vector 2 Occ=2.000000D+00 E=-1.125455D+01 30174 MO Center= -5.2D-17, 5.9D-17, 9.7D-18, r^2= 5.7D-02 30175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30176 ----- ------------ --------------- ----- ------------ --------------- 30177 2 1.047545 1 Ar s 1 -0.311664 1 Ar s 30178 30179 Vector 3 Occ=2.000000D+00 E=-8.781134D+00 30180 MO Center= 3.2D-17, 2.9D-17, -4.2D-17, r^2= 5.0D-02 30181 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30182 ----- ------------ --------------- ----- ------------ --------------- 30183 7 0.727864 1 Ar pz 5 -0.597117 1 Ar px 30184 6 -0.326327 1 Ar py 30185 30186 Vector 4 Occ=2.000000D+00 E=-8.781134D+00 30187 MO Center= -2.6D-17, 5.3D-17, -2.0D-17, r^2= 5.0D-02 30188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30189 ----- ------------ --------------- ----- ------------ --------------- 30190 5 0.699089 1 Ar px 7 0.673823 1 Ar pz 30191 6 0.223744 1 Ar py 30192 30193 Vector 5 Occ=2.000000D+00 E=-8.781134D+00 30194 MO Center= 2.6D-17, -1.5D-17, 1.6D-17, r^2= 5.0D-02 30195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30196 ----- ------------ --------------- ----- ------------ --------------- 30197 6 0.914480 1 Ar py 5 -0.384123 1 Ar px 30198 30199 Vector 6 Occ=2.000000D+00 E=-9.950629D-01 30200 MO Center= 2.3D-16, -2.0D-16, -7.9D-17, r^2= 6.5D-01 30201 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30202 ----- ------------ --------------- ----- ------------ --------------- 30203 3 0.648021 1 Ar s 4 0.448770 1 Ar s 30204 2 0.396430 1 Ar s 30205 30206 Vector 7 Occ=2.000000D+00 E=-4.433859D-01 30207 MO Center= -1.1D-16, -5.2D-17, 1.6D-16, r^2= 9.3D-01 30208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30209 ----- ------------ --------------- ----- ------------ --------------- 30210 10 0.671464 1 Ar pz 8 -0.372547 1 Ar px 30211 9 -0.284393 1 Ar py 13 0.270245 1 Ar pz 30212 7 -0.261214 1 Ar pz 30213 30214 Vector 8 Occ=2.000000D+00 E=-4.433859D-01 30215 MO Center= -8.7D-18, 1.3D-16, -8.7D-17, r^2= 9.3D-01 30216 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30217 ----- ------------ --------------- ----- ------------ --------------- 30218 8 0.663766 1 Ar px 10 0.444489 1 Ar pz 30219 11 0.267146 1 Ar px 5 -0.258219 1 Ar px 30220 9 0.179943 1 Ar py 13 0.178894 1 Ar pz 30221 7 -0.172916 1 Ar pz 30222 30223 Vector 9 Occ=2.000000D+00 E=-4.433859D-01 30224 MO Center= -8.1D-17, 3.2D-16, 4.4D-17, r^2= 9.3D-01 30225 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30226 ----- ------------ --------------- ----- ------------ --------------- 30227 9 0.746509 1 Ar py 8 -0.301925 1 Ar px 30228 12 0.300448 1 Ar py 6 -0.290409 1 Ar py 30229 30230 Vector 10 Occ=0.000000D+00 E= 4.448116D-01 30231 MO Center= 1.6D-16, -9.2D-16, -1.8D-16, r^2= 2.5D+00 30232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30233 ----- ------------ --------------- ----- ------------ --------------- 30234 12 1.189328 1 Ar py 9 -1.039651 1 Ar py 30235 6 0.290294 1 Ar py 11 -0.231353 1 Ar px 30236 8 0.202237 1 Ar px 30237 30238 Vector 11 Occ=0.000000D+00 E= 4.448116D-01 30239 MO Center= -9.7D-16, -4.2D-16, -8.7D-17, r^2= 2.5D+00 30240 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30241 ----- ------------ --------------- ----- ------------ --------------- 30242 11 1.171397 1 Ar px 8 -1.023977 1 Ar px 30243 5 0.285918 1 Ar px 13 0.225175 1 Ar pz 30244 12 0.218350 1 Ar py 10 -0.196836 1 Ar pz 30245 9 -0.190870 1 Ar py 30246 30247 Vector 12 Occ=0.000000D+00 E= 4.448116D-01 30248 MO Center= 1.4D-16, 7.8D-17, -9.6D-16, r^2= 2.5D+00 30249 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30250 ----- ------------ --------------- ----- ------------ --------------- 30251 13 1.190513 1 Ar pz 10 -1.040687 1 Ar pz 30252 7 0.290584 1 Ar pz 11 -0.211792 1 Ar px 30253 8 0.185138 1 Ar px 30254 30255 Vector 13 Occ=0.000000D+00 E= 5.494836D-01 30256 MO Center= 5.6D-16, 1.1D-15, 1.2D-15, r^2= 1.7D+00 30257 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30258 ----- ------------ --------------- ----- ------------ --------------- 30259 4 1.960778 1 Ar s 3 -1.318909 1 Ar s 30260 14 -0.262546 1 Ar dxx 17 -0.262546 1 Ar dyy 30261 19 -0.262546 1 Ar dzz 30262 30263 Vector 14 Occ=0.000000D+00 E= 9.335310D-01 30264 MO Center= 2.8D-17, -4.9D-17, 4.7D-17, r^2= 5.8D-01 30265 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30266 ----- ------------ --------------- ----- ------------ --------------- 30267 15 1.209579 1 Ar dxy 16 0.919341 1 Ar dxz 30268 18 -0.824660 1 Ar dyz 30269 30270 Vector 15 Occ=0.000000D+00 E= 9.335310D-01 30271 MO Center= -4.1D-18, 2.9D-17, 1.1D-16, r^2= 5.8D-01 30272 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30273 ----- ------------ --------------- ----- ------------ --------------- 30274 18 1.215845 1 Ar dyz 16 1.163702 1 Ar dxz 30275 19 -0.205201 1 Ar dzz 17 0.203121 1 Ar dyy 30276 30277 Vector 16 Occ=0.000000D+00 E= 9.335310D-01 30278 MO Center= 1.1D-17, 2.9D-18, 8.5D-17, r^2= 5.8D-01 30279 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30280 ----- ------------ --------------- ----- ------------ --------------- 30281 19 0.913424 1 Ar dzz 14 -0.705580 1 Ar dxx 30282 18 0.407187 1 Ar dyz 15 0.288049 1 Ar dxy 30283 17 -0.207844 1 Ar dyy 30284 30285 Vector 17 Occ=0.000000D+00 E= 9.335310D-01 30286 MO Center= 1.7D-17, -3.9D-17, -2.1D-18, r^2= 5.8D-01 30287 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30288 ----- ------------ --------------- ----- ------------ --------------- 30289 17 0.939544 1 Ar dyy 14 -0.702005 1 Ar dxx 30290 18 -0.360614 1 Ar dyz 19 -0.237539 1 Ar dzz 30291 30292 Vector 18 Occ=0.000000D+00 E= 9.335310D-01 30293 MO Center= -1.0D-16, 3.3D-16, -2.0D-16, r^2= 5.8D-01 30294 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30295 ----- ------------ --------------- ----- ------------ --------------- 30296 15 1.203466 1 Ar dxy 16 -0.893863 1 Ar dxz 30297 18 0.738792 1 Ar dyz 19 -0.258229 1 Ar dzz 30298 17 0.170400 1 Ar dyy 30299 30300 Vector 19 Occ=0.000000D+00 E= 4.249521D+00 30301 MO Center= 5.5D-17, -2.8D-17, -1.9D-17, r^2= 6.5D-01 30302 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30303 ----- ------------ --------------- ----- ------------ --------------- 30304 3 3.831820 1 Ar s 14 -2.024126 1 Ar dxx 30305 17 -2.024126 1 Ar dyy 19 -2.024126 1 Ar dzz 30306 4 0.909508 1 Ar s 2 0.677955 1 Ar s 30307 1 -0.196936 1 Ar s 30308 30309 ----------------------- 30310 Performance information 30311 ----------------------- 30312 30313 Timer overhead = 6.00D-07 seconds/call 30314 30315 Nr. of calls CPU time (s) Wall time (s) GFlops 30316 --------------- ------------------- ------------------------------ ------------------- 30317Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 30318dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.28E-4 2.29E-4 4.58E-5 0.0 0.0 0.0 30319dft: gues 1 1 1 3.10E-2 3.22E-2 3.30E-2 3.33E-2 3.33E-2 3.33E-2 3.33E-2 0.0 0.0 0.0 30320dft: xc 5 5 5 0.17 0.17 0.17 0.18 0.18 0.18 3.58E-2 0.0 0.0 0.0 30321dft:xcrho 35 47 60 3.10E-2 3.35E-2 3.70E-2 3.34E-2 3.45E-2 3.51E-2 5.85E-4 0.0 0.0 0.0 30322dft:tabcd 35 47 60 2.00E-2 2.25E-2 2.50E-2 2.14E-2 2.25E-2 2.39E-2 3.98E-4 0.0 0.0 0.0 30323dft:ebf 35 47 60 1.20E-2 1.82E-2 2.20E-2 1.70E-2 1.90E-2 2.36E-2 3.93E-4 0.0 0.0 0.0 30324dft:excf 35 47 60 2.40E-2 2.70E-2 3.10E-2 2.45E-2 2.54E-2 2.65E-2 4.42E-4 0.0 0.0 0.0 30325dft:diag 6 6 6 0.0 0.0 0.0 4.07E-4 4.08E-4 4.10E-4 6.83E-5 0.0 0.0 0.0 30326dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.81E-5 4.05E-5 8.11E-6 0.0 0.0 0.0 30327dft:bld12 5 5 5 2.00E-3 2.75E-3 3.00E-3 6.14E-4 6.19E-4 6.21E-4 1.24E-4 0.0 0.0 0.0 30328dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 1.88E-3 1.88E-3 1.88E-3 3.77E-4 0.0 0.0 0.0 30329dft:fockb 5 5 5 0.17 0.17 0.17 0.18 0.18 0.18 3.59E-2 0.0 0.0 0.0 30330dft:dgemm 41 41 41 9.99E-4 9.99E-4 1.00E-3 1.09E-3 1.14E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 30331dft:scfen 1 1 1 1.00E-3 4.00E-3 5.00E-3 4.77E-3 4.77E-3 4.77E-3 4.77E-3 0.0 0.0 0.0 30332dft:scf 1 1 1 0.21 0.22 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 30333dft:total 1 1 1 0.22 0.23 0.23 0.24 0.24 0.24 0.24 0.0 0.0 0.0 30334 30335 The average no. of pstat calls per process was 2.69D+02 30336 with a timing overhead of 1.61D-04s 30337 30338 30339 Task times cpu: 0.2s wall: 0.2s 30340 30341 30342 NWChem Input Module 30343 ------------------- 30344 30345 30346 30347 NWChem DFT Module 30348 ----------------- 30349 30350 30351 30352 30353 Summary of "ao basis" -> "ao basis" (cartesian) 30354 ------------------------------------------------------------------------------ 30355 Tag Description Shells Functions and Types 30356 ---------------- ------------------------------ ------ --------------------- 30357 Ar user specified 8 19 4s3p1d 30358 30359 30360 Caching 1-el integrals 30361 30362 General Information 30363 ------------------- 30364 SCF calculation type: DFT 30365 Wavefunction type: closed shell. 30366 No. of atoms : 1 30367 No. of electrons : 18 30368 Alpha electrons : 9 30369 Beta electrons : 9 30370 Charge : 0 30371 Spin multiplicity: 1 30372 Use of symmetry is: off; symmetry adaption is: off 30373 Maximum number of iterations: 30 30374 AO basis - number of functions: 19 30375 number of shells: 8 30376 Convergence on energy requested: 1.00D-06 30377 Convergence on density requested: 1.00D-05 30378 Convergence on gradient requested: 5.00D-04 30379 30380 XC Information 30381 -------------- 30382 Slater Exchange Functional 1.000 local 30383 VWN V Correlation Functional 1.000 local 30384 30385 Grid Information 30386 ---------------- 30387 Grid used for XC integration: medium 30388 Radial quadrature: Mura-Knowles 30389 Angular quadrature: Lebedev. 30390 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 30391 --- ---------- --------- --------- --------- 30392 Ar 1.00 88 4.0 590 30393 Grid pruning is: on 30394 Number of quadrature shells: 88 30395 Spatial weights used: Erf1 30396 30397 Convergence Information 30398 ----------------------- 30399 Convergence aids based upon iterative change in 30400 total energy or number of iterations. 30401 Levelshifting, if invoked, occurs when the 30402 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 30403 DIIS, if invoked, will attempt to extrapolate 30404 using up to (NFOCK): 10 stored Fock matrices. 30405 30406 Damping( 0%) Levelshifting(0.5) DIIS 30407 --------------- ------------------- --------------- 30408 dE on: start ASAP start 30409 dE off: 2 iters 30 iters 30 iters 30410 30411 30412 Screening Tolerance Information 30413 ------------------------------- 30414 Density screening/tol_rho: 1.00D-10 30415 AO Gaussian exp screening on grid/accAOfunc: 14 30416 CD Gaussian exp screening on grid/accCDfunc: 20 30417 XC Gaussian exp screening on grid/accXCfunc: 20 30418 Schwarz screening/accCoul: 1.00D-08 30419 30420 ================================== 30421 === Current Density Functional === 30422 ================================== 30423 30424 0.46000000 Hartree-Fock Exchange 30425 1.00000000 PWB6K (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 30426 30427 Superposition of Atomic Density Guess 30428 ------------------------------------- 30429 30430 Sum of atomic energies: -526.71772032 30431 30432 Non-variational initial energy 30433 ------------------------------ 30434 30435 Total energy = -526.717720 30436 1-e energy = -727.986939 30437 2-e energy = 201.269218 30438 HOMO = -0.592639 30439 LUMO = 0.610043 30440 30441 Time after variat. SCF: 18.0 30442 Time prior to 1st pass: 18.0 30443 30444 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 30445 Record size in doubles = 12289 No. of grid_pts per rec = 3070 30446 Max. records in memory = 6 Max. recs in file = 253312716 30447 30448 30449 Memory utilization after 1st SCF pass: 30450 Heap Space remaining (MW): 13.03 13031073 30451 Stack Space remaining (MW): 13.11 13107002 30452 30453 convergence iter energy DeltaE RMS-Dens Diis-err time 30454 ---------------- ----- ----------------- --------- --------- --------- ------ 30455 d= 0,ls=0.0,diis 1 -527.7397595678 -5.28D+02 5.39D-03 3.95D-02 18.1 30456 d= 0,ls=0.0,diis 2 -527.7408450776 -1.09D-03 2.55D-03 1.06D-03 18.1 30457 d= 0,ls=0.0,diis 3 -527.7409532486 -1.08D-04 8.28D-04 2.73D-04 18.1 30458 d= 0,ls=0.0,diis 4 -527.7409857193 -3.25D-05 1.01D-05 4.01D-08 18.2 30459 d= 0,ls=0.0,diis 5 -527.7409857236 -4.37D-09 5.74D-07 9.41D-11 18.2 30460 30461 30462 Total DFT energy = -527.740985723636 30463 One electron energy = -728.386842845454 30464 Coulomb energy = 231.789538785833 30465 Exchange-Corr. energy = -31.143681664015 30466 Nuclear repulsion energy = 0.000000000000 30467 30468 Numeric. integr. density = 18.000000111365 30469 30470 Total iterative time = 0.2s 30471 30472 30473 30474 DFT Final Molecular Orbital Analysis 30475 ------------------------------------ 30476 30477 Vector 1 Occ=2.000000D+00 E=-1.163058D+02 30478 MO Center= 6.4D-19, 4.4D-19, -3.0D-18, r^2= 2.8D-03 30479 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30480 ----- ------------ --------------- ----- ------------ --------------- 30481 1 0.996370 1 Ar s 30482 30483 Vector 2 Occ=2.000000D+00 E=-1.152523D+01 30484 MO Center= 7.6D-17, -4.5D-17, -3.6D-17, r^2= 5.7D-02 30485 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30486 ----- ------------ --------------- ----- ------------ --------------- 30487 2 1.048996 1 Ar s 1 -0.312239 1 Ar s 30488 30489 Vector 3 Occ=2.000000D+00 E=-8.984821D+00 30490 MO Center= 3.9D-18, 2.6D-18, -8.3D-18, r^2= 4.9D-02 30491 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30492 ----- ------------ --------------- ----- ------------ --------------- 30493 7 0.773845 1 Ar pz 5 0.606398 1 Ar px 30494 6 0.165074 1 Ar py 30495 30496 Vector 4 Occ=2.000000D+00 E=-8.984821D+00 30497 MO Center= -2.8D-17, -2.1D-17, 6.9D-18, r^2= 4.9D-02 30498 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30499 ----- ------------ --------------- ----- ------------ --------------- 30500 5 0.756195 1 Ar px 7 -0.627999 1 Ar pz 30501 6 0.166101 1 Ar py 30502 30503 Vector 5 Occ=2.000000D+00 E=-8.984821D+00 30504 MO Center= 2.6D-17, 4.5D-17, -3.5D-18, r^2= 4.9D-02 30505 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30506 ----- ------------ --------------- ----- ------------ --------------- 30507 6 0.969002 1 Ar py 5 -0.232925 1 Ar px 30508 30509 Vector 6 Occ=2.000000D+00 E=-1.073020D+00 30510 MO Center= -1.0D-16, 4.4D-17, 2.9D-16, r^2= 6.5D-01 30511 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30512 ----- ------------ --------------- ----- ------------ --------------- 30513 3 0.642179 1 Ar s 4 0.449946 1 Ar s 30514 2 0.394177 1 Ar s 30515 30516 Vector 7 Occ=2.000000D+00 E=-4.882310D-01 30517 MO Center= -7.1D-17, 1.2D-16, -3.0D-16, r^2= 9.2D-01 30518 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30519 ----- ------------ --------------- ----- ------------ --------------- 30520 10 0.806973 1 Ar pz 13 0.324559 1 Ar pz 30521 7 -0.313030 1 Ar pz 30522 30523 Vector 8 Occ=2.000000D+00 E=-4.882310D-01 30524 MO Center= -1.2D-16, -8.3D-17, -1.4D-17, r^2= 9.2D-01 30525 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30526 ----- ------------ --------------- ----- ------------ --------------- 30527 8 0.686351 1 Ar px 9 0.444587 1 Ar py 30528 11 0.276046 1 Ar px 5 -0.266240 1 Ar px 30529 12 0.178810 1 Ar py 6 -0.172459 1 Ar py 30530 30531 Vector 9 Occ=2.000000D+00 E=-4.882310D-01 30532 MO Center= 1.0D-16, -1.1D-16, -9.9D-17, r^2= 9.2D-01 30533 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30534 ----- ------------ --------------- ----- ------------ --------------- 30535 9 0.674347 1 Ar py 8 -0.445545 1 Ar px 30536 12 0.271218 1 Ar py 6 -0.261584 1 Ar py 30537 11 -0.179195 1 Ar px 5 0.172830 1 Ar px 30538 30539 Vector 10 Occ=0.000000D+00 E= 4.801963D-01 30540 MO Center= 5.0D-16, -3.6D-16, -3.7D-16, r^2= 2.5D+00 30541 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30542 ----- ------------ --------------- ----- ------------ --------------- 30543 11 0.873769 1 Ar px 8 -0.763701 1 Ar px 30544 13 -0.635614 1 Ar pz 10 0.555546 1 Ar pz 30545 12 -0.550620 1 Ar py 9 0.481259 1 Ar py 30546 5 0.212732 1 Ar px 7 -0.154750 1 Ar pz 30547 30548 Vector 11 Occ=0.000000D+00 E= 4.801963D-01 30549 MO Center= 2.8D-16, 7.8D-16, -4.0D-16, r^2= 2.5D+00 30550 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30551 ----- ------------ --------------- ----- ------------ --------------- 30552 12 1.070649 1 Ar py 9 -0.935781 1 Ar py 30553 13 -0.453068 1 Ar pz 10 0.395996 1 Ar pz 30554 11 0.345108 1 Ar px 8 -0.301635 1 Ar px 30555 6 0.260665 1 Ar py 30556 30557 Vector 12 Occ=0.000000D+00 E= 4.801963D-01 30558 MO Center= 8.6D-16, 6.9D-17, 1.3D-15, r^2= 2.5D+00 30559 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30560 ----- ------------ --------------- ----- ------------ --------------- 30561 13 0.928107 1 Ar pz 10 -0.811195 1 Ar pz 30562 11 0.766869 1 Ar px 8 -0.670267 1 Ar px 30563 7 0.225961 1 Ar pz 5 0.186706 1 Ar px 30564 30565 Vector 13 Occ=0.000000D+00 E= 5.890932D-01 30566 MO Center= -1.8D-15, -4.6D-16, -6.3D-16, r^2= 1.7D+00 30567 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30568 ----- ------------ --------------- ----- ------------ --------------- 30569 4 1.963024 1 Ar s 3 -1.307989 1 Ar s 30570 14 -0.268700 1 Ar dxx 17 -0.268700 1 Ar dyy 30571 19 -0.268700 1 Ar dzz 30572 30573 Vector 14 Occ=0.000000D+00 E= 9.921822D-01 30574 MO Center= -2.9D-18, -6.3D-17, -2.1D-17, r^2= 5.8D-01 30575 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30576 ----- ------------ --------------- ----- ------------ --------------- 30577 17 0.909109 1 Ar dyy 19 -0.808858 1 Ar dzz 30578 30579 Vector 15 Occ=0.000000D+00 E= 9.921822D-01 30580 MO Center= 1.6D-16, -2.1D-17, -5.2D-17, r^2= 5.8D-01 30581 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30582 ----- ------------ --------------- ----- ------------ --------------- 30583 14 0.985867 1 Ar dxx 19 -0.579373 1 Ar dzz 30584 17 -0.406494 1 Ar dyy 18 -0.180439 1 Ar dyz 30585 30586 Vector 16 Occ=0.000000D+00 E= 9.921822D-01 30587 MO Center= -4.5D-17, 7.1D-17, 3.9D-17, r^2= 5.8D-01 30588 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30589 ----- ------------ --------------- ----- ------------ --------------- 30590 15 1.410708 1 Ar dxy 18 -1.003518 1 Ar dyz 30591 30592 Vector 17 Occ=0.000000D+00 E= 9.921822D-01 30593 MO Center= 2.5D-16, 2.5D-16, 3.3D-17, r^2= 5.8D-01 30594 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30595 ----- ------------ --------------- ----- ------------ --------------- 30596 16 1.097723 1 Ar dxz 18 1.098416 1 Ar dyz 30597 15 0.749990 1 Ar dxy 30598 30599 Vector 18 Occ=0.000000D+00 E= 9.921822D-01 30600 MO Center= -9.1D-17, 1.9D-17, -9.4D-17, r^2= 5.8D-01 30601 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30602 ----- ------------ --------------- ----- ------------ --------------- 30603 16 1.330547 1 Ar dxz 18 -0.866217 1 Ar dyz 30604 15 -0.658372 1 Ar dxy 30605 30606 Vector 19 Occ=0.000000D+00 E= 4.346859D+00 30607 MO Center= -2.6D-17, 1.4D-17, 3.4D-17, r^2= 6.4D-01 30608 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30609 ----- ------------ --------------- ----- ------------ --------------- 30610 3 3.836487 1 Ar s 14 -2.023293 1 Ar dxx 30611 17 -2.023293 1 Ar dyy 19 -2.023293 1 Ar dzz 30612 4 0.904067 1 Ar s 2 0.677013 1 Ar s 30613 1 -0.196832 1 Ar s 30614 30615 ----------------------- 30616 Performance information 30617 ----------------------- 30618 30619 Timer overhead = 5.00D-07 seconds/call 30620 30621 Nr. of calls CPU time (s) Wall time (s) GFlops 30622 --------------- ------------------- ------------------------------ ------------------- 30623Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 30624dft: 1-e 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.39E-4 2.41E-4 2.43E-4 4.86E-5 0.0 0.0 0.0 30625dft: gues 1 1 1 3.20E-2 3.32E-2 3.40E-2 3.39E-2 3.39E-2 3.39E-2 3.39E-2 0.0 0.0 0.0 30626dft: xc 5 5 5 0.17 0.17 0.18 0.18 0.18 0.18 3.59E-2 0.0 0.0 0.0 30627dft:xcrho 35 47 60 3.20E-2 3.35E-2 3.50E-2 3.42E-2 3.47E-2 3.53E-2 5.89E-4 0.0 0.0 0.0 30628dft:tabcd 35 47 60 2.10E-2 2.17E-2 2.40E-2 2.14E-2 2.25E-2 2.38E-2 3.97E-4 0.0 0.0 0.0 30629dft:ebf 35 47 60 1.30E-2 1.75E-2 2.30E-2 1.68E-2 1.89E-2 2.37E-2 3.96E-4 0.0 0.0 0.0 30630dft:excf 35 47 60 2.30E-2 2.67E-2 2.80E-2 2.46E-2 2.54E-2 2.65E-2 4.42E-4 0.0 0.0 0.0 30631dft:diag 6 6 6 0.0 0.0 0.0 4.01E-4 4.02E-4 4.03E-4 6.71E-5 0.0 0.0 0.0 30632dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.74E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 30633dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 5.09E-4 5.10E-4 5.10E-4 1.02E-4 0.0 0.0 0.0 30634dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.78E-3 1.78E-3 1.78E-3 3.56E-4 0.0 0.0 0.0 30635dft:fockb 5 5 5 0.18 0.18 0.18 0.18 0.18 0.18 3.60E-2 0.0 0.0 0.0 30636dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.10E-3 1.14E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 30637dft:scfen 1 1 1 0.0 3.25E-3 5.00E-3 4.68E-3 4.68E-3 4.68E-3 4.68E-3 0.0 0.0 0.0 30638dft:scf 1 1 1 0.21 0.22 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 30639dft:total 1 1 1 0.23 0.23 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 30640 30641 The average no. of pstat calls per process was 2.69D+02 30642 with a timing overhead of 1.34D-04s 30643 30644 30645 Task times cpu: 0.2s wall: 0.2s 30646 30647 30648 NWChem Input Module 30649 ------------------- 30650 30651 30652 30653 NWChem DFT Module 30654 ----------------- 30655 30656 30657 30658 30659 Summary of "ao basis" -> "ao basis" (cartesian) 30660 ------------------------------------------------------------------------------ 30661 Tag Description Shells Functions and Types 30662 ---------------- ------------------------------ ------ --------------------- 30663 Ar user specified 8 19 4s3p1d 30664 30665 30666 Caching 1-el integrals 30667 30668 General Information 30669 ------------------- 30670 SCF calculation type: DFT 30671 Wavefunction type: closed shell. 30672 No. of atoms : 1 30673 No. of electrons : 18 30674 Alpha electrons : 9 30675 Beta electrons : 9 30676 Charge : 0 30677 Spin multiplicity: 1 30678 Use of symmetry is: off; symmetry adaption is: off 30679 Maximum number of iterations: 30 30680 AO basis - number of functions: 19 30681 number of shells: 8 30682 Convergence on energy requested: 1.00D-06 30683 Convergence on density requested: 1.00D-05 30684 Convergence on gradient requested: 5.00D-04 30685 30686 XC Information 30687 -------------- 30688 Slater Exchange Functional 1.000 local 30689 VWN V Correlation Functional 1.000 local 30690 30691 Grid Information 30692 ---------------- 30693 Grid used for XC integration: medium 30694 Radial quadrature: Mura-Knowles 30695 Angular quadrature: Lebedev. 30696 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 30697 --- ---------- --------- --------- --------- 30698 Ar 1.00 88 4.0 590 30699 Grid pruning is: on 30700 Number of quadrature shells: 88 30701 Spatial weights used: Erf1 30702 30703 Convergence Information 30704 ----------------------- 30705 Convergence aids based upon iterative change in 30706 total energy or number of iterations. 30707 Levelshifting, if invoked, occurs when the 30708 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 30709 DIIS, if invoked, will attempt to extrapolate 30710 using up to (NFOCK): 10 stored Fock matrices. 30711 30712 Damping( 0%) Levelshifting(0.5) DIIS 30713 --------------- ------------------- --------------- 30714 dE on: start ASAP start 30715 dE off: 2 iters 30 iters 30 iters 30716 30717 30718 Screening Tolerance Information 30719 ------------------------------- 30720 Density screening/tol_rho: 1.00D-10 30721 AO Gaussian exp screening on grid/accAOfunc: 14 30722 CD Gaussian exp screening on grid/accCDfunc: 20 30723 XC Gaussian exp screening on grid/accXCfunc: 20 30724 Schwarz screening/accCoul: 1.00D-08 30725 30726 ================================== 30727 === Current Density Functional === 30728 ================================== 30729 30730 0.61441290 Hartree-Fock Exchange 30731 1.00000000 DLDF (K Pernal, R Podeszwa, K Patkowski, K Szalewicz, Phys.Rev.Lett. 103, 263201 (2009) doi:10.1103/PhysRevLett.103.263201) 30732 30733 Superposition of Atomic Density Guess 30734 ------------------------------------- 30735 30736 Sum of atomic energies: -526.71772032 30737 30738 Non-variational initial energy 30739 ------------------------------ 30740 30741 Total energy = -526.717720 30742 1-e energy = -727.986939 30743 2-e energy = 201.269218 30744 HOMO = -0.592639 30745 LUMO = 0.610043 30746 30747 Time after variat. SCF: 18.2 30748 Time prior to 1st pass: 18.2 30749 30750 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 30751 Record size in doubles = 12289 No. of grid_pts per rec = 3070 30752 Max. records in memory = 6 Max. recs in file = 253312716 30753 30754 30755 Memory utilization after 1st SCF pass: 30756 Heap Space remaining (MW): 13.03 13031073 30757 Stack Space remaining (MW): 13.11 13107002 30758 30759 convergence iter energy DeltaE RMS-Dens Diis-err time 30760 ---------------- ----- ----------------- --------- --------- --------- ------ 30761 d= 0,ls=0.0,diis 1 -528.5920642084 -5.29D+02 3.99D-03 1.07D-02 18.3 30762 d= 0,ls=0.0,diis 2 -528.5925695681 -5.05D-04 1.63D-03 5.33D-04 18.3 30763 d= 0,ls=0.0,diis 3 -528.5926302133 -6.06D-05 4.22D-04 7.38D-05 18.4 30764 d= 0,ls=0.0,diis 4 -528.5926386942 -8.48D-06 1.51D-05 6.34D-08 18.4 30765 d= 0,ls=0.0,diis 5 -528.5926387018 -7.52D-09 6.79D-07 1.10D-10 18.4 30766 30767 30768 Total DFT energy = -528.592638701756 30769 One electron energy = -728.347429334777 30770 Coulomb energy = 231.752272973525 30771 Exchange-Corr. energy = -31.997482340504 30772 Nuclear repulsion energy = 0.000000000000 30773 30774 Numeric. integr. density = 18.000000113275 30775 30776 Total iterative time = 0.2s 30777 30778 30779 30780 DFT Final Molecular Orbital Analysis 30781 ------------------------------------ 30782 30783 Vector 1 Occ=2.000000D+00 E=-1.168988D+02 30784 MO Center= -3.4D-19, 1.8D-18, 2.7D-19, r^2= 2.8D-03 30785 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30786 ----- ------------ --------------- ----- ------------ --------------- 30787 1 0.996449 1 Ar s 30788 30789 Vector 2 Occ=2.000000D+00 E=-1.173936D+01 30790 MO Center= -7.4D-17, 3.1D-18, -1.2D-16, r^2= 5.7D-02 30791 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30792 ----- ------------ --------------- ----- ------------ --------------- 30793 2 1.050625 1 Ar s 1 -0.312649 1 Ar s 30794 30795 Vector 3 Occ=2.000000D+00 E=-9.157183D+00 30796 MO Center= -6.5D-18, 8.9D-18, -8.2D-18, r^2= 4.9D-02 30797 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30798 ----- ------------ --------------- ----- ------------ --------------- 30799 6 0.693455 1 Ar py 5 0.548669 1 Ar px 30800 7 -0.461849 1 Ar pz 30801 30802 Vector 4 Occ=2.000000D+00 E=-9.157183D+00 30803 MO Center= 2.6D-17, -4.1D-17, 3.0D-17, r^2= 4.9D-02 30804 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30805 ----- ------------ --------------- ----- ------------ --------------- 30806 5 0.832914 1 Ar px 6 -0.470429 1 Ar py 30807 7 0.283149 1 Ar pz 30808 30809 Vector 5 Occ=2.000000D+00 E=-9.157183D+00 30810 MO Center= 5.6D-18, 8.7D-17, 8.6D-17, r^2= 4.9D-02 30811 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30812 ----- ------------ --------------- ----- ------------ --------------- 30813 7 0.837702 1 Ar pz 6 0.541330 1 Ar py 30814 30815 Vector 6 Occ=2.000000D+00 E=-1.140850D+00 30816 MO Center= 3.7D-16, -2.8D-16, 2.2D-16, r^2= 6.5D-01 30817 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30818 ----- ------------ --------------- ----- ------------ --------------- 30819 3 0.640543 1 Ar s 4 0.447009 1 Ar s 30820 2 0.392063 1 Ar s 30821 30822 Vector 7 Occ=2.000000D+00 E=-5.325749D-01 30823 MO Center= 6.2D-18, -5.6D-17, 1.7D-17, r^2= 9.3D-01 30824 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30825 ----- ------------ --------------- ----- ------------ --------------- 30826 10 0.641922 1 Ar pz 9 0.475475 1 Ar py 30827 13 0.261178 1 Ar pz 7 -0.248187 1 Ar pz 30828 12 0.193456 1 Ar py 6 -0.183834 1 Ar py 30829 8 -0.169164 1 Ar px 30830 30831 Vector 8 Occ=2.000000D+00 E=-5.325749D-01 30832 MO Center= -2.9D-16, 9.1D-17, -5.3D-17, r^2= 9.3D-01 30833 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30834 ----- ------------ --------------- ----- ------------ --------------- 30835 8 0.698713 1 Ar px 10 0.354486 1 Ar pz 30836 11 0.284284 1 Ar px 5 -0.270145 1 Ar px 30837 9 -0.229992 1 Ar py 30838 30839 Vector 9 Occ=2.000000D+00 E=-5.325749D-01 30840 MO Center= 6.1D-18, 7.9D-17, -5.3D-17, r^2= 9.3D-01 30841 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30842 ----- ------------ --------------- ----- ------------ --------------- 30843 9 0.622723 1 Ar py 8 0.387221 1 Ar px 30844 10 -0.359211 1 Ar pz 12 0.253366 1 Ar py 30845 6 -0.240764 1 Ar py 11 0.157548 1 Ar px 30846 30847 Vector 10 Occ=0.000000D+00 E= 4.823723D-01 30848 MO Center= 4.9D-16, 1.0D-17, 2.8D-15, r^2= 2.5D+00 30849 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30850 ----- ------------ --------------- ----- ------------ --------------- 30851 13 1.188165 1 Ar pz 10 -1.041031 1 Ar pz 30852 7 0.289204 1 Ar pz 11 0.238368 1 Ar px 30853 8 -0.208851 1 Ar px 30854 30855 Vector 11 Occ=0.000000D+00 E= 4.823723D-01 30856 MO Center= -6.5D-16, -5.8D-16, 1.7D-16, r^2= 2.5D+00 30857 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30858 ----- ------------ --------------- ----- ------------ --------------- 30859 11 0.931366 1 Ar px 8 -0.816032 1 Ar px 30860 12 0.750159 1 Ar py 9 -0.657265 1 Ar py 30861 5 0.226699 1 Ar px 13 -0.196484 1 Ar pz 30862 6 0.182592 1 Ar py 10 0.172153 1 Ar pz 30863 30864 Vector 12 Occ=0.000000D+00 E= 4.823723D-01 30865 MO Center= 9.7D-16, -1.0D-15, -8.2D-17, r^2= 2.5D+00 30866 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30867 ----- ------------ --------------- ----- ------------ --------------- 30868 12 0.951744 1 Ar py 9 -0.833886 1 Ar py 30869 11 -0.737919 1 Ar px 8 0.646541 1 Ar px 30870 6 0.231659 1 Ar py 5 -0.179613 1 Ar px 30871 30872 Vector 13 Occ=0.000000D+00 E= 5.966591D-01 30873 MO Center= -7.1D-16, 1.6D-15, -2.7D-15, r^2= 1.7D+00 30874 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30875 ----- ------------ --------------- ----- ------------ --------------- 30876 4 1.968042 1 Ar s 3 -1.287979 1 Ar s 30877 14 -0.278847 1 Ar dxx 17 -0.278847 1 Ar dyy 30878 19 -0.278847 1 Ar dzz 30879 30880 Vector 14 Occ=0.000000D+00 E= 1.022505D+00 30881 MO Center= 3.3D-17, 3.8D-17, -9.8D-17, r^2= 5.8D-01 30882 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30883 ----- ------------ --------------- ----- ------------ --------------- 30884 19 0.971496 1 Ar dzz 14 -0.689857 1 Ar dxx 30885 17 -0.281639 1 Ar dyy 30886 30887 Vector 15 Occ=0.000000D+00 E= 1.022505D+00 30888 MO Center= -1.7D-16, -9.5D-17, 4.6D-17, r^2= 5.8D-01 30889 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30890 ----- ------------ --------------- ----- ------------ --------------- 30891 17 0.938460 1 Ar dyy 14 -0.711999 1 Ar dxx 30892 15 0.324534 1 Ar dxy 19 -0.226461 1 Ar dzz 30893 30894 Vector 16 Occ=0.000000D+00 E= 1.022505D+00 30895 MO Center= -4.2D-17, 5.3D-17, 8.8D-17, r^2= 5.8D-01 30896 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30897 ----- ------------ --------------- ----- ------------ --------------- 30898 15 1.189865 1 Ar dxy 18 -0.982933 1 Ar dyz 30899 16 0.731964 1 Ar dxz 17 -0.162028 1 Ar dyy 30900 30901 Vector 17 Occ=0.000000D+00 E= 1.022505D+00 30902 MO Center= -1.3D-16, 1.0D-16, -1.4D-16, r^2= 5.8D-01 30903 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30904 ----- ------------ --------------- ----- ------------ --------------- 30905 15 1.180368 1 Ar dxy 16 -1.057850 1 Ar dxz 30906 18 0.683237 1 Ar dyz 30907 30908 Vector 18 Occ=0.000000D+00 E= 1.022505D+00 30909 MO Center= 1.1D-16, 1.1D-16, -3.7D-18, r^2= 5.8D-01 30910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30911 ----- ------------ --------------- ----- ------------ --------------- 30912 18 1.251671 1 Ar dyz 16 1.152359 1 Ar dxz 30913 15 0.290648 1 Ar dxy 30914 30915 Vector 19 Occ=0.000000D+00 E= 4.392636D+00 30916 MO Center= -2.6D-17, -2.2D-17, -5.8D-19, r^2= 6.4D-01 30917 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30918 ----- ------------ --------------- ----- ------------ --------------- 30919 3 3.843446 1 Ar s 14 -2.021885 1 Ar dxx 30920 17 -2.021885 1 Ar dyy 19 -2.021885 1 Ar dzz 30921 4 0.894565 1 Ar s 2 0.675672 1 Ar s 30922 1 -0.196717 1 Ar s 30923 30924 ----------------------- 30925 Performance information 30926 ----------------------- 30927 30928 Timer overhead = 5.00D-07 seconds/call 30929 30930 Nr. of calls CPU time (s) Wall time (s) GFlops 30931 --------------- ------------------- ------------------------------ ------------------- 30932Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 30933dft: 1-e 5 5 5 0.0 0.0 0.0 2.29E-4 2.30E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 30934dft: gues 1 1 1 3.10E-2 3.27E-2 3.40E-2 3.38E-2 3.38E-2 3.38E-2 3.38E-2 0.0 0.0 0.0 30935dft: xc 5 5 5 0.17 0.17 0.18 0.18 0.18 0.18 3.55E-2 0.0 0.0 0.0 30936dft:xcrho 35 47 60 2.80E-2 3.20E-2 3.40E-2 3.42E-2 3.47E-2 3.55E-2 5.91E-4 0.0 0.0 0.0 30937dft:tabcd 35 47 60 2.10E-2 2.40E-2 2.70E-2 2.14E-2 2.25E-2 2.39E-2 3.98E-4 0.0 0.0 0.0 30938dft:ebf 35 47 60 1.50E-2 2.05E-2 2.50E-2 1.68E-2 1.90E-2 2.37E-2 3.96E-4 0.0 0.0 0.0 30939dft:excf 35 47 60 2.20E-2 2.47E-2 3.00E-2 2.42E-2 2.49E-2 2.61E-2 4.34E-4 0.0 0.0 0.0 30940dft:diag 6 6 6 0.0 0.0 0.0 3.99E-4 4.00E-4 4.01E-4 6.68E-5 0.0 0.0 0.0 30941dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.86E-5 4.05E-5 8.11E-6 0.0 0.0 0.0 30942dft:bld12 5 5 5 9.99E-4 2.25E-3 3.00E-3 5.24E-4 5.26E-4 5.27E-4 1.05E-4 0.0 0.0 0.0 30943dft:diis 5 5 5 2.00E-3 4.00E-3 5.00E-3 1.80E-3 1.80E-3 1.80E-3 3.60E-4 0.0 0.0 0.0 30944dft:fockb 5 5 5 0.17 0.17 0.18 0.18 0.18 0.18 3.56E-2 0.0 0.0 0.0 30945dft:dgemm 41 41 41 2.00E-3 3.25E-3 4.00E-3 1.11E-3 1.15E-3 1.17E-3 2.85E-5 0.0 0.0 0.0 30946dft:scfen 1 1 1 9.99E-4 3.50E-3 5.00E-3 4.76E-3 4.76E-3 4.76E-3 4.76E-3 0.0 0.0 0.0 30947dft:scf 1 1 1 0.21 0.22 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 30948dft:total 1 1 1 0.22 0.23 0.23 0.24 0.24 0.24 0.24 0.0 0.0 0.0 30949 30950 The average no. of pstat calls per process was 2.69D+02 30951 with a timing overhead of 1.34D-04s 30952 30953 30954 Task times cpu: 0.2s wall: 0.2s 30955 30956 30957 NWChem Input Module 30958 ------------------- 30959 30960 30961 30962 NWChem DFT Module 30963 ----------------- 30964 30965 30966 30967 30968 Summary of "ao basis" -> "ao basis" (cartesian) 30969 ------------------------------------------------------------------------------ 30970 Tag Description Shells Functions and Types 30971 ---------------- ------------------------------ ------ --------------------- 30972 Ar user specified 8 19 4s3p1d 30973 30974 30975 Caching 1-el integrals 30976 30977 General Information 30978 ------------------- 30979 SCF calculation type: DFT 30980 Wavefunction type: closed shell. 30981 No. of atoms : 1 30982 No. of electrons : 18 30983 Alpha electrons : 9 30984 Beta electrons : 9 30985 Charge : 0 30986 Spin multiplicity: 1 30987 Use of symmetry is: off; symmetry adaption is: off 30988 Maximum number of iterations: 30 30989 AO basis - number of functions: 19 30990 number of shells: 8 30991 Convergence on energy requested: 1.00D-06 30992 Convergence on density requested: 1.00D-05 30993 Convergence on gradient requested: 5.00D-04 30994 30995 XC Information 30996 -------------- 30997 Slater Exchange Functional 1.000 local 30998 VWN V Correlation Functional 1.000 local 30999 31000 Grid Information 31001 ---------------- 31002 Grid used for XC integration: medium 31003 Radial quadrature: Mura-Knowles 31004 Angular quadrature: Lebedev. 31005 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 31006 --- ---------- --------- --------- --------- 31007 Ar 1.00 88 4.0 590 31008 Grid pruning is: on 31009 Number of quadrature shells: 88 31010 Spatial weights used: Erf1 31011 31012 Convergence Information 31013 ----------------------- 31014 Convergence aids based upon iterative change in 31015 total energy or number of iterations. 31016 Levelshifting, if invoked, occurs when the 31017 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 31018 DIIS, if invoked, will attempt to extrapolate 31019 using up to (NFOCK): 10 stored Fock matrices. 31020 31021 Damping( 0%) Levelshifting(0.5) DIIS 31022 --------------- ------------------- --------------- 31023 dE on: start ASAP start 31024 dE off: 2 iters 30 iters 30 iters 31025 31026 31027 Screening Tolerance Information 31028 ------------------------------- 31029 Density screening/tol_rho: 1.00D-10 31030 AO Gaussian exp screening on grid/accAOfunc: 14 31031 CD Gaussian exp screening on grid/accCDfunc: 20 31032 XC Gaussian exp screening on grid/accXCfunc: 20 31033 Schwarz screening/accCoul: 1.00D-08 31034 31035 ================================== 31036 === Current Density Functional === 31037 ================================== 31038 31039 1.00000000 HCTH (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) 31040 31041 Superposition of Atomic Density Guess 31042 ------------------------------------- 31043 31044 Sum of atomic energies: -526.71772032 31045 31046 Non-variational initial energy 31047 ------------------------------ 31048 31049 Total energy = -526.717720 31050 1-e energy = -727.986939 31051 2-e energy = 201.269218 31052 HOMO = -0.592639 31053 LUMO = 0.610043 31054 31055 Time after variat. SCF: 18.5 31056 Time prior to 1st pass: 18.5 31057 31058 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 31059 Record size in doubles = 12289 No. of grid_pts per rec = 3070 31060 Max. records in memory = 6 Max. recs in file = 253312716 31061 31062 31063 Memory utilization after 1st SCF pass: 31064 Heap Space remaining (MW): 13.03 13031073 31065 Stack Space remaining (MW): 13.11 13107002 31066 31067 convergence iter energy DeltaE RMS-Dens Diis-err time 31068 ---------------- ----- ----------------- --------- --------- --------- ------ 31069 d= 0,ls=0.0,diis 1 -527.5827460281 -5.28D+02 1.01D-02 1.23D-01 18.5 31070 d= 0,ls=0.0,diis 2 -527.5846674850 -1.92D-03 7.55D-03 6.50D-03 18.5 31071 d= 0,ls=0.0,diis 3 -527.5851309352 -4.63D-04 3.09D-03 3.64D-03 18.6 31072 d= 0,ls=0.0,diis 4 -527.5855883346 -4.57D-04 4.36D-05 6.44D-07 18.6 31073 d= 0,ls=0.0,diis 5 -527.5855884265 -9.19D-08 2.64D-07 2.54D-11 18.6 31074 31075 31076 Total DFT energy = -527.585588426470 31077 One electron energy = -728.572708471083 31078 Coulomb energy = 231.985920907736 31079 Exchange-Corr. energy = -30.998800863123 31080 Nuclear repulsion energy = 0.000000000000 31081 31082 Numeric. integr. density = 18.000000107886 31083 31084 Total iterative time = 0.1s 31085 31086 31087 31088 DFT Final Molecular Orbital Analysis 31089 ------------------------------------ 31090 31091 Vector 1 Occ=2.000000D+00 E=-1.141578D+02 31092 MO Center= -1.6D-18, 1.2D-18, -2.9D-18, r^2= 2.8D-03 31093 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31094 ----- ------------ --------------- ----- ------------ --------------- 31095 1 0.996118 1 Ar s 31096 31097 Vector 2 Occ=2.000000D+00 E=-1.089304D+01 31098 MO Center= 2.7D-17, -7.2D-19, 1.3D-16, r^2= 5.7D-02 31099 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31100 ----- ------------ --------------- ----- ------------ --------------- 31101 2 1.047455 1 Ar s 1 -0.312070 1 Ar s 31102 31103 Vector 3 Occ=2.000000D+00 E=-8.517717D+00 31104 MO Center= 8.8D-19, 4.9D-17, -7.7D-17, r^2= 5.0D-02 31105 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31106 ----- ------------ --------------- ----- ------------ --------------- 31107 7 0.946175 1 Ar pz 5 0.248309 1 Ar px 31108 6 -0.189461 1 Ar py 31109 31110 Vector 4 Occ=2.000000D+00 E=-8.517717D+00 31111 MO Center= 3.4D-18, -4.3D-18, -1.3D-17, r^2= 5.0D-02 31112 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31113 ----- ------------ --------------- ----- ------------ --------------- 31114 5 0.702566 1 Ar px 6 0.705222 1 Ar py 31115 31116 Vector 5 Occ=2.000000D+00 E=-8.517717D+00 31117 MO Center= 1.1D-17, 2.2D-18, -5.2D-18, r^2= 5.0D-02 31118 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31119 ----- ------------ --------------- ----- ------------ --------------- 31120 6 -0.677914 1 Ar py 5 0.661471 1 Ar px 31121 7 -0.309338 1 Ar pz 31122 31123 Vector 6 Occ=2.000000D+00 E=-8.884459D-01 31124 MO Center= 6.6D-17, -6.5D-17, 6.1D-17, r^2= 6.5D-01 31125 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31126 ----- ------------ --------------- ----- ------------ --------------- 31127 3 0.647280 1 Ar s 4 0.442341 1 Ar s 31128 2 0.396495 1 Ar s 31129 31130 Vector 7 Occ=2.000000D+00 E=-3.803687D-01 31131 MO Center= -9.7D-18, 1.1D-16, -2.1D-16, r^2= 9.2D-01 31132 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31133 ----- ------------ --------------- ----- ------------ --------------- 31134 10 0.767769 1 Ar pz 13 0.302266 1 Ar pz 31135 7 -0.298320 1 Ar pz 9 -0.288524 1 Ar py 31136 31137 Vector 8 Occ=2.000000D+00 E=-3.803687D-01 31138 MO Center= -2.5D-16, -2.1D-16, -2.5D-17, r^2= 9.2D-01 31139 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31140 ----- ------------ --------------- ----- ------------ --------------- 31141 9 0.593328 1 Ar py 8 0.502480 1 Ar px 31142 10 0.271425 1 Ar pz 12 0.233590 1 Ar py 31143 6 -0.230540 1 Ar py 11 0.197823 1 Ar px 31144 5 -0.195241 1 Ar px 31145 31146 Vector 9 Occ=2.000000D+00 E=-3.803687D-01 31147 MO Center= 1.1D-16, 1.7D-16, -1.6D-16, r^2= 9.2D-01 31148 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31149 ----- ------------ --------------- ----- ------------ --------------- 31150 8 0.648251 1 Ar px 9 -0.492861 1 Ar py 31151 11 0.255212 1 Ar px 5 -0.251880 1 Ar px 31152 12 -0.194036 1 Ar py 6 0.191503 1 Ar py 31153 31154 Vector 10 Occ=0.000000D+00 E= 4.036865D-01 31155 MO Center= 6.6D-16, 4.7D-16, 4.3D-15, r^2= 2.5D+00 31156 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31157 ----- ------------ --------------- ----- ------------ --------------- 31158 13 1.189143 1 Ar pz 10 -1.034710 1 Ar pz 31159 7 0.288429 1 Ar pz 11 0.208388 1 Ar px 31160 8 -0.181325 1 Ar px 31161 31162 Vector 11 Occ=0.000000D+00 E= 4.036865D-01 31163 MO Center= -2.1D-17, -1.0D-16, 1.1D-17, r^2= 2.5D+00 31164 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31165 ----- ------------ --------------- ----- ------------ --------------- 31166 12 1.183137 1 Ar py 9 -1.029484 1 Ar py 31167 6 0.286972 1 Ar py 11 -0.259660 1 Ar px 31168 8 0.225938 1 Ar px 31169 31170 Vector 12 Occ=0.000000D+00 E= 4.036865D-01 31171 MO Center= -4.6D-16, -1.1D-16, 1.5D-16, r^2= 2.5D+00 31172 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31173 ----- ------------ --------------- ----- ------------ --------------- 31174 11 1.167561 1 Ar px 8 -1.015931 1 Ar px 31175 5 0.283194 1 Ar px 12 0.240156 1 Ar py 31176 13 -0.230596 1 Ar pz 9 -0.208967 1 Ar py 31177 10 0.200648 1 Ar pz 31178 31179 Vector 13 Occ=0.000000D+00 E= 5.022950D-01 31180 MO Center= -3.3D-16, -2.0D-16, -4.4D-15, r^2= 1.7D+00 31181 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31182 ----- ------------ --------------- ----- ------------ --------------- 31183 4 1.958430 1 Ar s 3 -1.332109 1 Ar s 31184 14 -0.254605 1 Ar dxx 17 -0.254605 1 Ar dyy 31185 19 -0.254605 1 Ar dzz 31186 31187 Vector 14 Occ=0.000000D+00 E= 8.479364D-01 31188 MO Center= -4.4D-18, -2.9D-17, -5.5D-17, r^2= 5.8D-01 31189 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31190 ----- ------------ --------------- ----- ------------ --------------- 31191 14 0.928299 1 Ar dxx 19 -0.785864 1 Ar dzz 31192 31193 Vector 15 Occ=0.000000D+00 E= 8.479364D-01 31194 MO Center= -3.4D-17, -1.1D-16, 9.0D-17, r^2= 5.8D-01 31195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31196 ----- ------------ --------------- ----- ------------ --------------- 31197 17 0.989610 1 Ar dyy 19 -0.617888 1 Ar dzz 31198 14 -0.371721 1 Ar dxx 31199 31200 Vector 16 Occ=0.000000D+00 E= 8.479364D-01 31201 MO Center= -9.4D-18, 9.6D-17, 1.6D-16, r^2= 5.8D-01 31202 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31203 ----- ------------ --------------- ----- ------------ --------------- 31204 18 1.605322 1 Ar dyz 16 0.529864 1 Ar dxz 31205 15 -0.376406 1 Ar dxy 31206 31207 Vector 17 Occ=0.000000D+00 E= 8.479364D-01 31208 MO Center= 5.9D-18, -2.0D-19, 1.2D-16, r^2= 5.8D-01 31209 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31210 ----- ------------ --------------- ----- ------------ --------------- 31211 16 1.637946 1 Ar dxz 18 -0.466859 1 Ar dyz 31212 15 0.312445 1 Ar dxy 31213 31214 Vector 18 Occ=0.000000D+00 E= 8.479364D-01 31215 MO Center= 2.6D-16, 6.1D-17, 7.1D-17, r^2= 5.8D-01 31216 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31217 ----- ------------ --------------- ----- ------------ --------------- 31218 15 1.661493 1 Ar dxy 18 0.451594 1 Ar dyz 31219 16 -0.188040 1 Ar dxz 31220 31221 Vector 19 Occ=0.000000D+00 E= 4.150410D+00 31222 MO Center= 5.7D-17, 6.3D-18, 7.8D-17, r^2= 6.5D-01 31223 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31224 ----- ------------ --------------- ----- ------------ --------------- 31225 3 3.827371 1 Ar s 14 -2.025121 1 Ar dxx 31226 17 -2.025121 1 Ar dyy 19 -2.025121 1 Ar dzz 31227 4 0.917674 1 Ar s 2 0.678039 1 Ar s 31228 1 -0.197001 1 Ar s 31229 31230 ----------------------- 31231 Performance information 31232 ----------------------- 31233 31234 Timer overhead = 5.00D-07 seconds/call 31235 31236 Nr. of calls CPU time (s) Wall time (s) GFlops 31237 --------------- ------------------- ------------------------------ ------------------- 31238Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 31239dft: 1-e 5 5 5 0.0 0.0 0.0 2.26E-4 2.27E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 31240dft: gues 1 1 1 3.20E-2 3.27E-2 3.40E-2 3.37E-2 3.37E-2 3.37E-2 3.37E-2 0.0 0.0 0.0 31241dft: xc 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.89E-2 0.0 0.0 0.0 31242dft:xcrho 35 47 60 1.00E-2 1.35E-2 1.70E-2 1.33E-2 1.45E-2 1.52E-2 2.53E-4 0.0 0.0 0.0 31243dft:tabcd 35 47 60 1.70E-2 1.92E-2 2.20E-2 1.87E-2 2.00E-2 2.10E-2 3.50E-4 0.0 0.0 0.0 31244dft:ebf 35 47 60 1.50E-2 1.87E-2 2.50E-2 1.72E-2 1.86E-2 2.13E-2 3.56E-4 0.0 0.0 0.0 31245dft:excf 35 47 60 2.80E-2 3.10E-2 3.70E-2 3.02E-2 3.11E-2 3.21E-2 5.36E-4 0.0 0.0 0.0 31246dft:diag 6 6 6 0.0 0.0 0.0 4.02E-4 4.03E-4 4.04E-4 6.74E-5 0.0 0.0 0.0 31247dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.92E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 31248dft:bld12 5 5 5 0.0 0.0 0.0 5.35E-4 5.36E-4 5.37E-4 1.07E-4 0.0 0.0 0.0 31249dft:diis 5 5 5 0.0 1.50E-3 2.00E-3 1.81E-3 1.81E-3 1.81E-3 3.62E-4 0.0 0.0 0.0 31250dft:fockb 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.90E-2 0.0 0.0 0.0 31251dft:dgemm 41 41 41 0.0 5.00E-4 1.00E-3 1.10E-3 1.14E-3 1.15E-3 2.82E-5 0.0 0.0 0.0 31252dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 4.68E-3 4.68E-3 4.68E-3 4.68E-3 0.0 0.0 0.0 31253dft:scf 1 1 1 0.18 0.18 0.18 0.19 0.19 0.19 0.19 0.0 0.0 0.0 31254dft:total 1 1 1 0.19 0.20 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 31255 31256 The average no. of pstat calls per process was 2.69D+02 31257 with a timing overhead of 1.34D-04s 31258 31259 31260 Task times cpu: 0.2s wall: 0.2s 31261 31262 31263 NWChem Input Module 31264 ------------------- 31265 31266 31267 31268 NWChem DFT Module 31269 ----------------- 31270 31271 31272 31273 31274 Summary of "ao basis" -> "ao basis" (cartesian) 31275 ------------------------------------------------------------------------------ 31276 Tag Description Shells Functions and Types 31277 ---------------- ------------------------------ ------ --------------------- 31278 Ar user specified 8 19 4s3p1d 31279 31280 31281 Caching 1-el integrals 31282 31283 General Information 31284 ------------------- 31285 SCF calculation type: DFT 31286 Wavefunction type: closed shell. 31287 No. of atoms : 1 31288 No. of electrons : 18 31289 Alpha electrons : 9 31290 Beta electrons : 9 31291 Charge : 0 31292 Spin multiplicity: 1 31293 Use of symmetry is: off; symmetry adaption is: off 31294 Maximum number of iterations: 30 31295 AO basis - number of functions: 19 31296 number of shells: 8 31297 Convergence on energy requested: 1.00D-06 31298 Convergence on density requested: 1.00D-05 31299 Convergence on gradient requested: 5.00D-04 31300 31301 XC Information 31302 -------------- 31303 Slater Exchange Functional 1.000 local 31304 VWN V Correlation Functional 1.000 local 31305 31306 Grid Information 31307 ---------------- 31308 Grid used for XC integration: medium 31309 Radial quadrature: Mura-Knowles 31310 Angular quadrature: Lebedev. 31311 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 31312 --- ---------- --------- --------- --------- 31313 Ar 1.00 88 4.0 590 31314 Grid pruning is: on 31315 Number of quadrature shells: 88 31316 Spatial weights used: Erf1 31317 31318 Convergence Information 31319 ----------------------- 31320 Convergence aids based upon iterative change in 31321 total energy or number of iterations. 31322 Levelshifting, if invoked, occurs when the 31323 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 31324 DIIS, if invoked, will attempt to extrapolate 31325 using up to (NFOCK): 10 stored Fock matrices. 31326 31327 Damping( 0%) Levelshifting(0.5) DIIS 31328 --------------- ------------------- --------------- 31329 dE on: start ASAP start 31330 dE off: 2 iters 30 iters 30 iters 31331 31332 31333 Screening Tolerance Information 31334 ------------------------------- 31335 Density screening/tol_rho: 1.00D-10 31336 AO Gaussian exp screening on grid/accAOfunc: 14 31337 CD Gaussian exp screening on grid/accCDfunc: 20 31338 XC Gaussian exp screening on grid/accXCfunc: 20 31339 Schwarz screening/accCoul: 1.00D-08 31340 31341 ================================== 31342 === Current Density Functional === 31343 ================================== 31344 31345 1.00000000 HCTH120 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) 31346 31347 Superposition of Atomic Density Guess 31348 ------------------------------------- 31349 31350 Sum of atomic energies: -526.71772032 31351 31352 Non-variational initial energy 31353 ------------------------------ 31354 31355 Total energy = -526.717720 31356 1-e energy = -727.986939 31357 2-e energy = 201.269218 31358 HOMO = -0.592639 31359 LUMO = 0.610043 31360 31361 Time after variat. SCF: 18.7 31362 Time prior to 1st pass: 18.7 31363 31364 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 31365 Record size in doubles = 12289 No. of grid_pts per rec = 3070 31366 Max. records in memory = 6 Max. recs in file = 253312716 31367 31368 31369 Memory utilization after 1st SCF pass: 31370 Heap Space remaining (MW): 13.03 13031073 31371 Stack Space remaining (MW): 13.11 13107002 31372 31373 convergence iter energy DeltaE RMS-Dens Diis-err time 31374 ---------------- ----- ----------------- --------- --------- --------- ------ 31375 d= 0,ls=0.0,diis 1 -527.5735260795 -5.28D+02 9.29D-03 1.33D-01 18.7 31376 d= 0,ls=0.0,diis 2 -527.5754647719 -1.94D-03 7.19D-03 5.57D-03 18.7 31377 d= 0,ls=0.0,diis 3 -527.5757951077 -3.30D-04 3.08D-03 3.66D-03 18.8 31378 d= 0,ls=0.0,diis 4 -527.5762589143 -4.64D-04 4.94D-05 8.32D-07 18.8 31379 d= 0,ls=0.0,diis 5 -527.5762590340 -1.20D-07 2.31D-07 1.94D-11 18.8 31380 31381 31382 Total DFT energy = -527.576259034018 31383 One electron energy = -728.506653779432 31384 Coulomb energy = 231.913788610171 31385 Exchange-Corr. energy = -30.983393864757 31386 Nuclear repulsion energy = 0.000000000000 31387 31388 Numeric. integr. density = 18.000000109310 31389 31390 Total iterative time = 0.1s 31391 31392 31393 31394 DFT Final Molecular Orbital Analysis 31395 ------------------------------------ 31396 31397 Vector 1 Occ=2.000000D+00 E=-1.141516D+02 31398 MO Center= -1.6D-18, 2.0D-18, -4.5D-18, r^2= 2.8D-03 31399 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31400 ----- ------------ --------------- ----- ------------ --------------- 31401 1 0.996099 1 Ar s 31402 31403 Vector 2 Occ=2.000000D+00 E=-1.089665D+01 31404 MO Center= -7.4D-18, 7.1D-17, 2.5D-16, r^2= 5.7D-02 31405 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31406 ----- ------------ --------------- ----- ------------ --------------- 31407 2 1.047183 1 Ar s 1 -0.312023 1 Ar s 31408 31409 Vector 3 Occ=2.000000D+00 E=-8.523438D+00 31410 MO Center= -5.8D-17, -4.0D-17, -6.8D-17, r^2= 5.0D-02 31411 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31412 ----- ------------ --------------- ----- ------------ --------------- 31413 5 0.673314 1 Ar px 7 0.595233 1 Ar pz 31414 6 0.430126 1 Ar py 31415 31416 Vector 4 Occ=2.000000D+00 E=-8.523438D+00 31417 MO Center= 6.2D-17, 5.4D-17, -1.8D-16, r^2= 5.0D-02 31418 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31419 ----- ------------ --------------- ----- ------------ --------------- 31420 7 0.790710 1 Ar pz 5 -0.573377 1 Ar px 31421 6 -0.196672 1 Ar py 31422 31423 Vector 5 Occ=2.000000D+00 E=-8.523438D+00 31424 MO Center= 3.1D-18, -2.5D-17, 1.3D-17, r^2= 5.0D-02 31425 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31426 ----- ------------ --------------- ----- ------------ --------------- 31427 6 0.876912 1 Ar py 5 -0.458857 1 Ar px 31428 31429 Vector 6 Occ=2.000000D+00 E=-8.916976D-01 31430 MO Center= 6.9D-17, 1.5D-16, -1.7D-16, r^2= 6.5D-01 31431 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31432 ----- ------------ --------------- ----- ------------ --------------- 31433 3 0.651147 1 Ar s 4 0.442191 1 Ar s 31434 2 0.397288 1 Ar s 31435 31436 Vector 7 Occ=2.000000D+00 E=-3.840500D-01 31437 MO Center= 7.5D-17, 2.7D-16, 1.8D-16, r^2= 9.2D-01 31438 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31439 ----- ------------ --------------- ----- ------------ --------------- 31440 8 0.769098 1 Ar px 11 0.305479 1 Ar px 31441 5 -0.299140 1 Ar px 9 -0.287904 1 Ar py 31442 31443 Vector 8 Occ=2.000000D+00 E=-3.840500D-01 31444 MO Center= -3.4D-17, -1.9D-16, 4.9D-17, r^2= 9.2D-01 31445 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31446 ----- ------------ --------------- ----- ------------ --------------- 31447 9 0.762350 1 Ar py 12 0.302799 1 Ar py 31448 6 -0.296515 1 Ar py 8 0.288964 1 Ar px 31449 31450 Vector 9 Occ=2.000000D+00 E=-3.840500D-01 31451 MO Center= 3.2D-17, -9.8D-17, 2.0D-16, r^2= 9.2D-01 31452 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31453 ----- ------------ --------------- ----- ------------ --------------- 31454 10 0.814831 1 Ar pz 13 0.323644 1 Ar pz 31455 7 -0.316927 1 Ar pz 31456 31457 Vector 10 Occ=0.000000D+00 E= 3.921427D-01 31458 MO Center= 1.8D-15, -5.8D-16, -3.1D-17, r^2= 2.5D+00 31459 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31460 ----- ------------ --------------- ----- ------------ --------------- 31461 11 1.166964 1 Ar px 8 -1.017285 1 Ar px 31462 12 -0.330248 1 Ar py 9 0.287889 1 Ar py 31463 5 0.283826 1 Ar px 31464 31465 Vector 11 Occ=0.000000D+00 E= 3.921427D-01 31466 MO Center= -9.6D-16, -3.5D-15, -4.9D-16, r^2= 2.5D+00 31467 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31468 ----- ------------ --------------- ----- ------------ --------------- 31469 12 1.160349 1 Ar py 9 -1.011518 1 Ar py 31470 11 0.323014 1 Ar px 6 0.282217 1 Ar py 31471 8 -0.281583 1 Ar px 31472 31473 Vector 12 Occ=0.000000D+00 E= 3.921427D-01 31474 MO Center= 2.7D-16, 4.4D-16, -4.2D-15, r^2= 2.5D+00 31475 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31476 ----- ------------ --------------- ----- ------------ --------------- 31477 13 1.203728 1 Ar pz 10 -1.049333 1 Ar pz 31478 7 0.292768 1 Ar pz 31479 31480 Vector 13 Occ=0.000000D+00 E= 4.955921D-01 31481 MO Center= -1.0D-15, 3.5D-15, 4.4D-15, r^2= 1.7D+00 31482 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31483 ----- ------------ --------------- ----- ------------ --------------- 31484 4 1.958650 1 Ar s 3 -1.331754 1 Ar s 31485 14 -0.254626 1 Ar dxx 17 -0.254626 1 Ar dyy 31486 19 -0.254626 1 Ar dzz 31487 31488 Vector 14 Occ=0.000000D+00 E= 8.453913D-01 31489 MO Center= -9.0D-17, -4.7D-17, 1.3D-16, r^2= 5.8D-01 31490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31491 ----- ------------ --------------- ----- ------------ --------------- 31492 14 0.967091 1 Ar dxx 19 -0.695678 1 Ar dzz 31493 17 -0.271413 1 Ar dyy 31494 31495 Vector 15 Occ=0.000000D+00 E= 8.453913D-01 31496 MO Center= 1.9D-17, -2.4D-16, 1.1D-17, r^2= 5.8D-01 31497 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31498 ----- ------------ --------------- ----- ------------ --------------- 31499 17 0.960558 1 Ar dyy 19 -0.717827 1 Ar dzz 31500 14 -0.242731 1 Ar dxx 31501 31502 Vector 16 Occ=0.000000D+00 E= 8.453913D-01 31503 MO Center= -2.3D-17, 3.8D-17, 2.7D-17, r^2= 5.8D-01 31504 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31505 ----- ------------ --------------- ----- ------------ --------------- 31506 18 1.398609 1 Ar dyz 16 0.862400 1 Ar dxz 31507 15 0.532079 1 Ar dxy 31508 31509 Vector 17 Occ=0.000000D+00 E= 8.453913D-01 31510 MO Center= 3.0D-17, -4.0D-17, 4.8D-17, r^2= 5.8D-01 31511 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31512 ----- ------------ --------------- ----- ------------ --------------- 31513 16 1.362670 1 Ar dxz 18 -0.993550 1 Ar dyz 31514 15 0.392140 1 Ar dxy 31515 31516 Vector 18 Occ=0.000000D+00 E= 8.453913D-01 31517 MO Center= 3.8D-17, 8.2D-17, -1.8D-17, r^2= 5.8D-01 31518 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31519 ----- ------------ --------------- ----- ------------ --------------- 31520 15 1.599923 1 Ar dxy 16 -0.623505 1 Ar dxz 31521 18 -0.224233 1 Ar dyz 31522 31523 Vector 19 Occ=0.000000D+00 E= 4.145224D+00 31524 MO Center= 1.9D-17, 4.6D-17, -4.6D-17, r^2= 6.5D-01 31525 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31526 ----- ------------ --------------- ----- ------------ --------------- 31527 3 3.826847 1 Ar s 14 -2.025129 1 Ar dxx 31528 17 -2.025129 1 Ar dyy 19 -2.025129 1 Ar dzz 31529 4 0.917276 1 Ar s 2 0.677995 1 Ar s 31530 1 -0.197025 1 Ar s 31531 31532 ----------------------- 31533 Performance information 31534 ----------------------- 31535 31536 Timer overhead = 5.00D-07 seconds/call 31537 31538 Nr. of calls CPU time (s) Wall time (s) GFlops 31539 --------------- ------------------- ------------------------------ ------------------- 31540Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 31541dft: 1-e 5 5 5 0.0 0.0 0.0 2.28E-4 2.29E-4 2.30E-4 4.59E-5 0.0 0.0 0.0 31542dft: gues 1 1 1 3.00E-2 3.20E-2 3.30E-2 3.34E-2 3.34E-2 3.35E-2 3.35E-2 0.0 0.0 0.0 31543dft: xc 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.87E-2 0.0 0.0 0.0 31544dft:xcrho 40 47 55 6.00E-3 1.22E-2 1.70E-2 1.35E-2 1.45E-2 1.53E-2 2.77E-4 0.0 0.0 0.0 31545dft:tabcd 40 47 55 1.90E-2 2.20E-2 2.60E-2 1.93E-2 1.98E-2 2.07E-2 3.76E-4 0.0 0.0 0.0 31546dft:ebf 40 47 55 1.70E-2 1.92E-2 2.30E-2 1.69E-2 1.85E-2 2.15E-2 3.91E-4 0.0 0.0 0.0 31547dft:excf 40 47 55 2.60E-2 3.02E-2 3.30E-2 2.98E-2 3.11E-2 3.21E-2 5.83E-4 0.0 0.0 0.0 31548dft:diag 6 6 6 0.0 5.00E-4 1.00E-3 4.09E-4 4.10E-4 4.11E-4 6.85E-5 0.0 0.0 0.0 31549dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.73E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 31550dft:bld12 5 5 5 0.0 0.0 0.0 5.08E-4 5.09E-4 5.10E-4 1.02E-4 0.0 0.0 0.0 31551dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 1.78E-3 1.78E-3 1.78E-3 3.57E-4 0.0 0.0 0.0 31552dft:fockb 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.88E-2 0.0 0.0 0.0 31553dft:dgemm 41 41 41 0.0 0.0 0.0 1.09E-3 1.13E-3 1.15E-3 2.80E-5 0.0 0.0 0.0 31554dft:scfen 1 1 1 3.00E-3 4.50E-3 5.00E-3 4.60E-3 4.60E-3 4.60E-3 4.60E-3 0.0 0.0 0.0 31555dft:scf 1 1 1 0.18 0.18 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 31556dft:total 1 1 1 0.19 0.20 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 31557 31558 The average no. of pstat calls per process was 2.69D+02 31559 with a timing overhead of 1.34D-04s 31560 31561 31562 Task times cpu: 0.2s wall: 0.2s 31563 31564 31565 NWChem Input Module 31566 ------------------- 31567 31568 31569 31570 NWChem DFT Module 31571 ----------------- 31572 31573 31574 31575 31576 Summary of "ao basis" -> "ao basis" (cartesian) 31577 ------------------------------------------------------------------------------ 31578 Tag Description Shells Functions and Types 31579 ---------------- ------------------------------ ------ --------------------- 31580 Ar user specified 8 19 4s3p1d 31581 31582 31583 Caching 1-el integrals 31584 31585 General Information 31586 ------------------- 31587 SCF calculation type: DFT 31588 Wavefunction type: closed shell. 31589 No. of atoms : 1 31590 No. of electrons : 18 31591 Alpha electrons : 9 31592 Beta electrons : 9 31593 Charge : 0 31594 Spin multiplicity: 1 31595 Use of symmetry is: off; symmetry adaption is: off 31596 Maximum number of iterations: 30 31597 AO basis - number of functions: 19 31598 number of shells: 8 31599 Convergence on energy requested: 1.00D-06 31600 Convergence on density requested: 1.00D-05 31601 Convergence on gradient requested: 5.00D-04 31602 31603 XC Information 31604 -------------- 31605 Slater Exchange Functional 1.000 local 31606 VWN V Correlation Functional 1.000 local 31607 31608 Grid Information 31609 ---------------- 31610 Grid used for XC integration: medium 31611 Radial quadrature: Mura-Knowles 31612 Angular quadrature: Lebedev. 31613 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 31614 --- ---------- --------- --------- --------- 31615 Ar 1.00 88 4.0 590 31616 Grid pruning is: on 31617 Number of quadrature shells: 88 31618 Spatial weights used: Erf1 31619 31620 Convergence Information 31621 ----------------------- 31622 Convergence aids based upon iterative change in 31623 total energy or number of iterations. 31624 Levelshifting, if invoked, occurs when the 31625 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 31626 DIIS, if invoked, will attempt to extrapolate 31627 using up to (NFOCK): 10 stored Fock matrices. 31628 31629 Damping( 0%) Levelshifting(0.5) DIIS 31630 --------------- ------------------- --------------- 31631 dE on: start ASAP start 31632 dE off: 2 iters 30 iters 30 iters 31633 31634 31635 Screening Tolerance Information 31636 ------------------------------- 31637 Density screening/tol_rho: 1.00D-10 31638 AO Gaussian exp screening on grid/accAOfunc: 14 31639 CD Gaussian exp screening on grid/accCDfunc: 20 31640 XC Gaussian exp screening on grid/accXCfunc: 20 31641 Schwarz screening/accCoul: 1.00D-08 31642 31643 ================================== 31644 === Current Density Functional === 31645 ================================== 31646 31647 1.00000000 HCTH147 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) 31648 31649 Superposition of Atomic Density Guess 31650 ------------------------------------- 31651 31652 Sum of atomic energies: -526.71772032 31653 31654 Non-variational initial energy 31655 ------------------------------ 31656 31657 Total energy = -526.717720 31658 1-e energy = -727.986939 31659 2-e energy = 201.269218 31660 HOMO = -0.592639 31661 LUMO = 0.610043 31662 31663 Time after variat. SCF: 18.9 31664 Time prior to 1st pass: 18.9 31665 31666 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 31667 Record size in doubles = 12289 No. of grid_pts per rec = 3070 31668 Max. records in memory = 6 Max. recs in file = 253312716 31669 31670 31671 Memory utilization after 1st SCF pass: 31672 Heap Space remaining (MW): 13.03 13031073 31673 Stack Space remaining (MW): 13.11 13107002 31674 31675 convergence iter energy DeltaE RMS-Dens Diis-err time 31676 ---------------- ----- ----------------- --------- --------- --------- ------ 31677 d= 0,ls=0.0,diis 1 -527.5335183238 -5.28D+02 9.44D-03 1.37D-01 18.9 31678 d= 0,ls=0.0,diis 2 -527.5355202999 -2.00D-03 7.23D-03 5.66D-03 18.9 31679 d= 0,ls=0.0,diis 3 -527.5358686078 -3.48D-04 3.08D-03 3.64D-03 19.0 31680 d= 0,ls=0.0,diis 4 -527.5363282250 -4.60D-04 4.87D-05 8.10D-07 19.0 31681 d= 0,ls=0.0,diis 5 -527.5363283411 -1.16D-07 2.71D-07 2.65D-11 19.0 31682 31683 31684 Total DFT energy = -527.536328341096 31685 One electron energy = -728.516505153894 31686 Coulomb energy = 231.924235557393 31687 Exchange-Corr. energy = -30.944058744595 31688 Nuclear repulsion energy = 0.000000000000 31689 31690 Numeric. integr. density = 18.000000108934 31691 31692 Total iterative time = 0.1s 31693 31694 31695 31696 DFT Final Molecular Orbital Analysis 31697 ------------------------------------ 31698 31699 Vector 1 Occ=2.000000D+00 E=-1.141332D+02 31700 MO Center= 1.7D-18, -1.4D-19, -2.2D-18, r^2= 2.8D-03 31701 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31702 ----- ------------ --------------- ----- ------------ --------------- 31703 1 0.996087 1 Ar s 31704 31705 Vector 2 Occ=2.000000D+00 E=-1.089368D+01 31706 MO Center= -3.8D-18, -1.2D-17, 6.7D-17, r^2= 5.7D-02 31707 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31708 ----- ------------ --------------- ----- ------------ --------------- 31709 2 1.047126 1 Ar s 1 -0.312030 1 Ar s 31710 31711 Vector 3 Occ=2.000000D+00 E=-8.519923D+00 31712 MO Center= 1.7D-17, 3.6D-17, -4.8D-17, r^2= 5.0D-02 31713 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31714 ----- ------------ --------------- ----- ------------ --------------- 31715 7 0.888920 1 Ar pz 6 -0.422141 1 Ar py 31716 5 -0.155546 1 Ar px 31717 31718 Vector 4 Occ=2.000000D+00 E=-8.519923D+00 31719 MO Center= 5.7D-18, 5.0D-17, 1.4D-17, r^2= 5.0D-02 31720 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31721 ----- ------------ --------------- ----- ------------ --------------- 31722 6 0.848634 1 Ar py 5 -0.402184 1 Ar px 31723 7 0.332634 1 Ar pz 31724 31725 Vector 5 Occ=2.000000D+00 E=-8.519923D+00 31726 MO Center= 2.3D-17, -6.0D-18, -4.5D-18, r^2= 5.0D-02 31727 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31728 ----- ------------ --------------- ----- ------------ --------------- 31729 5 0.898126 1 Ar px 6 0.306911 1 Ar py 31730 7 0.302906 1 Ar pz 31731 31732 Vector 6 Occ=2.000000D+00 E=-8.920597D-01 31733 MO Center= 1.0D-16, -1.8D-16, -5.5D-17, r^2= 6.5D-01 31734 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31735 ----- ------------ --------------- ----- ------------ --------------- 31736 3 0.649836 1 Ar s 4 0.442707 1 Ar s 31737 2 0.397199 1 Ar s 31738 31739 Vector 7 Occ=2.000000D+00 E=-3.844041D-01 31740 MO Center= -7.7D-19, 1.5D-16, 1.5D-17, r^2= 9.2D-01 31741 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31742 ----- ------------ --------------- ----- ------------ --------------- 31743 9 0.802522 1 Ar py 12 0.318013 1 Ar py 31744 6 -0.312164 1 Ar py 8 0.165940 1 Ar px 31745 31746 Vector 8 Occ=2.000000D+00 E=-3.844041D-01 31747 MO Center= -9.0D-17, 6.6D-17, -3.2D-16, r^2= 9.2D-01 31748 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31749 ----- ------------ --------------- ----- ------------ --------------- 31750 10 0.777958 1 Ar pz 13 0.308279 1 Ar pz 31751 7 -0.302609 1 Ar pz 8 0.240392 1 Ar px 31752 31753 Vector 9 Occ=2.000000D+00 E=-3.844041D-01 31754 MO Center= -2.8D-16, 3.5D-16, -1.7D-16, r^2= 9.2D-01 31755 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31756 ----- ------------ --------------- ----- ------------ --------------- 31757 8 0.768513 1 Ar px 11 0.304537 1 Ar px 31758 5 -0.298935 1 Ar px 10 -0.257602 1 Ar pz 31759 31760 Vector 10 Occ=0.000000D+00 E= 3.947088D-01 31761 MO Center= -6.5D-16, 2.0D-16, -2.0D-16, r^2= 2.5D+00 31762 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31763 ----- ------------ --------------- ----- ------------ --------------- 31764 11 1.199976 1 Ar px 8 -1.045553 1 Ar px 31765 5 0.291732 1 Ar px 12 -0.180793 1 Ar py 31766 9 0.157527 1 Ar py 31767 31768 Vector 11 Occ=0.000000D+00 E= 3.947088D-01 31769 MO Center= 1.0D-16, 1.4D-15, -1.1D-16, r^2= 2.5D+00 31770 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31771 ----- ------------ --------------- ----- ------------ --------------- 31772 12 1.198344 1 Ar py 9 -1.044131 1 Ar py 31773 6 0.291335 1 Ar py 11 0.181598 1 Ar px 31774 8 -0.158228 1 Ar px 31775 31776 Vector 12 Occ=0.000000D+00 E= 3.947088D-01 31777 MO Center= -1.1D-16, 2.7D-16, 4.3D-15, r^2= 2.5D+00 31778 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31779 ----- ------------ --------------- ----- ------------ --------------- 31780 13 1.211862 1 Ar pz 10 -1.055910 1 Ar pz 31781 7 0.294622 1 Ar pz 31782 31783 Vector 13 Occ=0.000000D+00 E= 4.959846D-01 31784 MO Center= 6.4D-16, -1.5D-15, -4.0D-15, r^2= 1.7D+00 31785 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31786 ----- ------------ --------------- ----- ------------ --------------- 31787 4 1.958416 1 Ar s 3 -1.332298 1 Ar s 31788 14 -0.254467 1 Ar dxx 17 -0.254467 1 Ar dyy 31789 19 -0.254467 1 Ar dzz 31790 31791 Vector 14 Occ=0.000000D+00 E= 8.448187D-01 31792 MO Center= 3.2D-17, -1.5D-16, -4.3D-17, r^2= 5.8D-01 31793 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31794 ----- ------------ --------------- ----- ------------ --------------- 31795 15 1.702926 1 Ar dxy 19 -0.180266 1 Ar dzz 31796 31797 Vector 15 Occ=0.000000D+00 E= 8.448187D-01 31798 MO Center= 2.9D-17, -1.6D-16, -2.1D-17, r^2= 5.8D-01 31799 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31800 ----- ------------ --------------- ----- ------------ --------------- 31801 19 -0.875492 1 Ar dzz 17 0.832315 1 Ar dyy 31802 15 -0.261369 1 Ar dxy 31803 31804 Vector 16 Occ=0.000000D+00 E= 8.448187D-01 31805 MO Center= -6.9D-17, -1.1D-16, 1.3D-16, r^2= 5.8D-01 31806 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31807 ----- ------------ --------------- ----- ------------ --------------- 31808 14 0.991172 1 Ar dxx 17 -0.543608 1 Ar dyy 31809 19 -0.447564 1 Ar dzz 15 -0.172947 1 Ar dxy 31810 31811 Vector 17 Occ=0.000000D+00 E= 8.448187D-01 31812 MO Center= -9.5D-18, -5.0D-17, -1.0D-18, r^2= 5.8D-01 31813 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31814 ----- ------------ --------------- ----- ------------ --------------- 31815 18 1.689761 1 Ar dyz 16 0.370457 1 Ar dxz 31816 31817 Vector 18 Occ=0.000000D+00 E= 8.448187D-01 31818 MO Center= 6.6D-17, -4.5D-19, 3.5D-16, r^2= 5.8D-01 31819 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31820 ----- ------------ --------------- ----- ------------ --------------- 31821 16 1.688164 1 Ar dxz 18 -0.364554 1 Ar dyz 31822 31823 Vector 19 Occ=0.000000D+00 E= 4.146866D+00 31824 MO Center= 8.6D-18, -8.6D-17, 2.1D-17, r^2= 6.5D-01 31825 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31826 ----- ------------ --------------- ----- ------------ --------------- 31827 3 3.826882 1 Ar s 14 -2.025148 1 Ar dxx 31828 17 -2.025148 1 Ar dyy 19 -2.025148 1 Ar dzz 31829 4 0.917528 1 Ar s 2 0.678133 1 Ar s 31830 1 -0.197068 1 Ar s 31831 31832 ----------------------- 31833 Performance information 31834 ----------------------- 31835 31836 Timer overhead = 5.00D-07 seconds/call 31837 31838 Nr. of calls CPU time (s) Wall time (s) GFlops 31839 --------------- ------------------- ------------------------------ ------------------- 31840Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 31841dft: 1-e 5 5 5 0.0 0.0 0.0 2.26E-4 2.29E-4 2.31E-4 4.62E-5 0.0 0.0 0.0 31842dft: gues 1 1 1 3.20E-2 3.27E-2 3.30E-2 3.37E-2 3.37E-2 3.37E-2 3.37E-2 0.0 0.0 0.0 31843dft: xc 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.88E-2 0.0 0.0 0.0 31844dft:xcrho 35 47 60 7.00E-3 9.50E-3 1.20E-2 1.33E-2 1.45E-2 1.51E-2 2.52E-4 0.0 0.0 0.0 31845dft:tabcd 35 47 60 1.60E-2 2.12E-2 2.60E-2 1.87E-2 2.00E-2 2.15E-2 3.59E-4 0.0 0.0 0.0 31846dft:ebf 35 47 60 1.60E-2 2.07E-2 2.60E-2 1.72E-2 1.86E-2 2.13E-2 3.55E-4 0.0 0.0 0.0 31847dft:excf 35 47 60 3.00E-2 3.22E-2 3.50E-2 3.03E-2 3.11E-2 3.22E-2 5.36E-4 0.0 0.0 0.0 31848dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 4.10E-4 4.11E-4 4.12E-4 6.87E-5 0.0 0.0 0.0 31849dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.95E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 31850dft:bld12 5 5 5 0.0 0.0 0.0 5.01E-4 5.03E-4 5.04E-4 1.01E-4 0.0 0.0 0.0 31851dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 1.76E-3 1.76E-3 1.77E-3 3.53E-4 0.0 0.0 0.0 31852dft:fockb 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.89E-2 0.0 0.0 0.0 31853dft:dgemm 41 41 41 0.0 0.0 0.0 1.10E-3 1.13E-3 1.15E-3 2.80E-5 0.0 0.0 0.0 31854dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 4.55E-3 4.55E-3 4.55E-3 4.55E-3 0.0 0.0 0.0 31855dft:scf 1 1 1 0.18 0.18 0.18 0.19 0.19 0.19 0.19 0.0 0.0 0.0 31856dft:total 1 1 1 0.19 0.20 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 31857 31858 The average no. of pstat calls per process was 2.69D+02 31859 with a timing overhead of 1.34D-04s 31860 31861 31862 Task times cpu: 0.2s wall: 0.2s 31863 31864 31865 NWChem Input Module 31866 ------------------- 31867 31868 31869 31870 NWChem DFT Module 31871 ----------------- 31872 31873 31874 31875 31876 Summary of "ao basis" -> "ao basis" (cartesian) 31877 ------------------------------------------------------------------------------ 31878 Tag Description Shells Functions and Types 31879 ---------------- ------------------------------ ------ --------------------- 31880 Ar user specified 8 19 4s3p1d 31881 31882 31883 Caching 1-el integrals 31884 31885 General Information 31886 ------------------- 31887 SCF calculation type: DFT 31888 Wavefunction type: closed shell. 31889 No. of atoms : 1 31890 No. of electrons : 18 31891 Alpha electrons : 9 31892 Beta electrons : 9 31893 Charge : 0 31894 Spin multiplicity: 1 31895 Use of symmetry is: off; symmetry adaption is: off 31896 Maximum number of iterations: 30 31897 AO basis - number of functions: 19 31898 number of shells: 8 31899 Convergence on energy requested: 1.00D-06 31900 Convergence on density requested: 1.00D-05 31901 Convergence on gradient requested: 5.00D-04 31902 31903 XC Information 31904 -------------- 31905 Slater Exchange Functional 1.000 local 31906 VWN V Correlation Functional 1.000 local 31907 31908 Grid Information 31909 ---------------- 31910 Grid used for XC integration: medium 31911 Radial quadrature: Mura-Knowles 31912 Angular quadrature: Lebedev. 31913 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 31914 --- ---------- --------- --------- --------- 31915 Ar 1.00 88 4.0 590 31916 Grid pruning is: on 31917 Number of quadrature shells: 88 31918 Spatial weights used: Erf1 31919 31920 Convergence Information 31921 ----------------------- 31922 Convergence aids based upon iterative change in 31923 total energy or number of iterations. 31924 Levelshifting, if invoked, occurs when the 31925 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 31926 DIIS, if invoked, will attempt to extrapolate 31927 using up to (NFOCK): 10 stored Fock matrices. 31928 31929 Damping( 0%) Levelshifting(0.5) DIIS 31930 --------------- ------------------- --------------- 31931 dE on: start ASAP start 31932 dE off: 2 iters 30 iters 30 iters 31933 31934 31935 Screening Tolerance Information 31936 ------------------------------- 31937 Density screening/tol_rho: 1.00D-10 31938 AO Gaussian exp screening on grid/accAOfunc: 14 31939 CD Gaussian exp screening on grid/accCDfunc: 20 31940 XC Gaussian exp screening on grid/accXCfunc: 20 31941 Schwarz screening/accCoul: 1.00D-08 31942 31943 ================================== 31944 === Current Density Functional === 31945 ================================== 31946 31947 1.00000000 HCTH407 (AD Boese, NC Handy, J.Chem.Phys. 114, 5497 (2001) doi:10.1063/1.1347371) 31948 31949 Superposition of Atomic Density Guess 31950 ------------------------------------- 31951 31952 Sum of atomic energies: -526.71772032 31953 31954 Non-variational initial energy 31955 ------------------------------ 31956 31957 Total energy = -526.717720 31958 1-e energy = -727.986939 31959 2-e energy = 201.269218 31960 HOMO = -0.592639 31961 LUMO = 0.610043 31962 31963 Time after variat. SCF: 19.1 31964 Time prior to 1st pass: 19.1 31965 31966 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 31967 Record size in doubles = 12289 No. of grid_pts per rec = 3070 31968 Max. records in memory = 6 Max. recs in file = 253312716 31969 31970 31971 Memory utilization after 1st SCF pass: 31972 Heap Space remaining (MW): 13.03 13031073 31973 Stack Space remaining (MW): 13.11 13107002 31974 31975 convergence iter energy DeltaE RMS-Dens Diis-err time 31976 ---------------- ----- ----------------- --------- --------- --------- ------ 31977 d= 0,ls=0.0,diis 1 -527.5549033184 -5.28D+02 1.04D-02 1.45D-01 19.1 31978 d= 0,ls=0.0,diis 2 -527.5570048788 -2.10D-03 8.03D-03 7.00D-03 19.1 31979 d= 0,ls=0.0,diis 3 -527.5574317714 -4.27D-04 3.42D-03 4.51D-03 19.2 31980 d= 0,ls=0.0,diis 4 -527.5580056975 -5.74D-04 5.23D-05 9.32D-07 19.2 31981 d= 0,ls=0.0,diis 5 -527.5580058328 -1.35D-07 2.37D-07 2.09D-11 19.2 31982 31983 31984 Total DFT energy = -527.558005832838 31985 One electron energy = -728.557552727518 31986 Coulomb energy = 231.968536585341 31987 Exchange-Corr. energy = -30.968989690660 31988 Nuclear repulsion energy = 0.000000000000 31989 31990 Numeric. integr. density = 18.000000108079 31991 31992 Total iterative time = 0.2s 31993 31994 31995 31996 DFT Final Molecular Orbital Analysis 31997 ------------------------------------ 31998 31999 Vector 1 Occ=2.000000D+00 E=-1.141370D+02 32000 MO Center= -3.4D-19, 5.2D-19, 1.0D-18, r^2= 2.8D-03 32001 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32002 ----- ------------ --------------- ----- ------------ --------------- 32003 1 0.996065 1 Ar s 32004 32005 Vector 2 Occ=2.000000D+00 E=-1.088920D+01 32006 MO Center= 5.0D-17, -9.9D-17, -1.7D-16, r^2= 5.7D-02 32007 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32008 ----- ------------ --------------- ----- ------------ --------------- 32009 2 1.046980 1 Ar s 1 -0.312031 1 Ar s 32010 32011 Vector 3 Occ=2.000000D+00 E=-8.521418D+00 32012 MO Center= 4.4D-17, 2.0D-17, 9.3D-17, r^2= 5.0D-02 32013 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32014 ----- ------------ --------------- ----- ------------ --------------- 32015 5 0.779205 1 Ar px 7 0.536273 1 Ar pz 32016 6 0.312953 1 Ar py 32017 32018 Vector 4 Occ=2.000000D+00 E=-8.521418D+00 32019 MO Center= -7.2D-17, 5.6D-17, 1.3D-16, r^2= 5.0D-02 32020 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32021 ----- ------------ --------------- ----- ------------ --------------- 32022 7 0.752464 1 Ar pz 5 -0.610746 1 Ar px 32023 6 0.231247 1 Ar py 32024 32025 Vector 5 Occ=2.000000D+00 E=-8.521418D+00 32026 MO Center= -8.6D-18, 2.5D-17, -2.9D-17, r^2= 5.0D-02 32027 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32028 ----- ------------ --------------- ----- ------------ --------------- 32029 6 0.917209 1 Ar py 7 -0.372689 1 Ar pz 32030 32031 Vector 6 Occ=2.000000D+00 E=-8.944770D-01 32032 MO Center= 1.0D-16, 1.4D-16, 8.4D-17, r^2= 6.5D-01 32033 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32034 ----- ------------ --------------- ----- ------------ --------------- 32035 3 0.646284 1 Ar s 4 0.439499 1 Ar s 32036 2 0.396454 1 Ar s 32037 32038 Vector 7 Occ=2.000000D+00 E=-3.871285D-01 32039 MO Center= 3.4D-17, 9.1D-17, -4.9D-17, r^2= 9.2D-01 32040 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32041 ----- ------------ --------------- ----- ------------ --------------- 32042 9 0.811575 1 Ar py 12 0.319907 1 Ar py 32043 6 -0.315471 1 Ar py 32044 32045 Vector 8 Occ=2.000000D+00 E=-3.871285D-01 32046 MO Center= -1.9D-16, 5.5D-17, 8.0D-17, r^2= 9.2D-01 32047 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32048 ----- ------------ --------------- ----- ------------ --------------- 32049 8 0.763843 1 Ar px 11 0.301091 1 Ar px 32050 5 -0.296916 1 Ar px 10 -0.277589 1 Ar pz 32051 32052 Vector 9 Occ=2.000000D+00 E=-3.871285D-01 32053 MO Center= -2.5D-17, 9.9D-17, -4.3D-17, r^2= 9.2D-01 32054 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32055 ----- ------------ --------------- ----- ------------ --------------- 32056 10 0.770289 1 Ar pz 13 0.303632 1 Ar pz 32057 7 -0.299422 1 Ar pz 8 0.287343 1 Ar px 32058 32059 Vector 10 Occ=0.000000D+00 E= 3.888070D-01 32060 MO Center= 3.7D-16, -1.7D-15, -4.6D-16, r^2= 2.5D+00 32061 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32062 ----- ------------ --------------- ----- ------------ --------------- 32063 12 1.148554 1 Ar py 9 -0.999648 1 Ar py 32064 13 0.297902 1 Ar pz 6 0.278752 1 Ar py 32065 10 -0.259280 1 Ar pz 11 -0.256776 1 Ar px 32066 8 0.223485 1 Ar px 32067 32068 Vector 11 Occ=0.000000D+00 E= 3.888070D-01 32069 MO Center= -3.4D-17, 1.1D-16, -4.5D-16, r^2= 2.5D+00 32070 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32071 ----- ------------ --------------- ----- ------------ --------------- 32072 13 1.176067 1 Ar pz 10 -1.023594 1 Ar pz 32073 12 -0.300524 1 Ar py 7 0.285429 1 Ar pz 32074 9 0.261562 1 Ar py 32075 32076 Vector 12 Occ=0.000000D+00 E= 3.888070D-01 32077 MO Center= 1.6D-15, 3.5D-16, 5.6D-17, r^2= 2.5D+00 32078 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32079 ----- ------------ --------------- ----- ------------ --------------- 32080 11 1.186387 1 Ar px 8 -1.032576 1 Ar px 32081 5 0.287934 1 Ar px 12 0.253701 1 Ar py 32082 9 -0.220809 1 Ar py 32083 32084 Vector 13 Occ=0.000000D+00 E= 4.988548D-01 32085 MO Center= -2.1D-15, 1.1D-15, 9.1D-16, r^2= 1.7D+00 32086 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32087 ----- ------------ --------------- ----- ------------ --------------- 32088 4 1.959351 1 Ar s 3 -1.329631 1 Ar s 32089 14 -0.255513 1 Ar dxx 17 -0.255513 1 Ar dyy 32090 19 -0.255513 1 Ar dzz 32091 32092 Vector 14 Occ=0.000000D+00 E= 8.397434D-01 32093 MO Center= -1.6D-17, 1.0D-16, -1.9D-17, r^2= 5.8D-01 32094 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32095 ----- ------------ --------------- ----- ------------ --------------- 32096 19 0.929595 1 Ar dzz 17 -0.783765 1 Ar dyy 32097 32098 Vector 15 Occ=0.000000D+00 E= 8.397434D-01 32099 MO Center= 9.3D-18, -8.4D-17, 3.9D-17, r^2= 5.8D-01 32100 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32101 ----- ------------ --------------- ----- ------------ --------------- 32102 14 0.989189 1 Ar dxx 17 -0.620840 1 Ar dyy 32103 19 -0.368349 1 Ar dzz 32104 32105 Vector 16 Occ=0.000000D+00 E= 8.397434D-01 32106 MO Center= 2.5D-17, 1.4D-16, -1.3D-16, r^2= 5.8D-01 32107 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32108 ----- ------------ --------------- ----- ------------ --------------- 32109 15 1.268362 1 Ar dxy 16 -1.157956 1 Ar dxz 32110 18 -0.222728 1 Ar dyz 32111 32112 Vector 17 Occ=0.000000D+00 E= 8.397434D-01 32113 MO Center= -1.1D-17, 2.7D-16, -1.2D-16, r^2= 5.8D-01 32114 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32115 ----- ------------ --------------- ----- ------------ --------------- 32116 18 1.687784 1 Ar dyz 15 0.378459 1 Ar dxy 32117 32118 Vector 18 Occ=0.000000D+00 E= 8.397434D-01 32119 MO Center= 1.3D-16, -4.4D-17, -3.6D-17, r^2= 5.8D-01 32120 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32121 ----- ------------ --------------- ----- ------------ --------------- 32122 16 1.284733 1 Ar dxz 15 1.116881 1 Ar dxy 32123 18 -0.318678 1 Ar dyz 32124 32125 Vector 19 Occ=0.000000D+00 E= 4.148136D+00 32126 MO Center= 6.5D-17, -1.4D-18, -7.0D-17, r^2= 6.5D-01 32127 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32128 ----- ------------ --------------- ----- ------------ --------------- 32129 3 3.828415 1 Ar s 14 -2.025005 1 Ar dxx 32130 17 -2.025005 1 Ar dyy 19 -2.025005 1 Ar dzz 32131 4 0.917075 1 Ar s 2 0.678793 1 Ar s 32132 1 -0.197318 1 Ar s 32133 32134 ----------------------- 32135 Performance information 32136 ----------------------- 32137 32138 Timer overhead = 5.00D-07 seconds/call 32139 32140 Nr. of calls CPU time (s) Wall time (s) GFlops 32141 --------------- ------------------- ------------------------------ ------------------- 32142Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 32143dft: 1-e 5 5 5 0.0 0.0 0.0 2.29E-4 2.30E-4 2.30E-4 4.61E-5 0.0 0.0 0.0 32144dft: gues 1 1 1 3.30E-2 3.32E-2 3.40E-2 3.37E-2 3.37E-2 3.37E-2 3.37E-2 0.0 0.0 0.0 32145dft: xc 5 5 5 0.14 0.15 0.15 0.15 0.15 0.15 2.99E-2 0.0 0.0 0.0 32146dft:xcrho 35 47 65 1.10E-2 1.37E-2 1.60E-2 1.41E-2 1.45E-2 1.49E-2 2.29E-4 0.0 0.0 0.0 32147dft:tabcd 35 47 65 1.70E-2 1.90E-2 2.10E-2 1.88E-2 2.04E-2 2.12E-2 3.25E-4 0.0 0.0 0.0 32148dft:ebf 35 47 65 1.70E-2 2.00E-2 2.50E-2 1.64E-2 1.87E-2 2.33E-2 3.58E-4 0.0 0.0 0.0 32149dft:excf 35 47 65 2.80E-2 3.10E-2 3.30E-2 2.91E-2 3.11E-2 3.30E-2 5.08E-4 0.0 0.0 0.0 32150dft:diag 6 6 6 0.0 0.0 0.0 4.03E-4 4.04E-4 4.05E-4 6.76E-5 0.0 0.0 0.0 32151dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.80E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 32152dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 5.06E-4 5.07E-4 5.08E-4 1.02E-4 0.0 0.0 0.0 32153dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.77E-3 1.77E-3 1.77E-3 3.55E-4 0.0 0.0 0.0 32154dft:fockb 5 5 5 0.14 0.15 0.15 0.15 0.15 0.15 3.00E-2 0.0 0.0 0.0 32155dft:dgemm 41 41 41 1.00E-3 1.50E-3 2.00E-3 1.11E-3 1.15E-3 1.16E-3 2.83E-5 0.0 0.0 0.0 32156dft:scfen 1 1 1 1.00E-3 3.00E-3 4.00E-3 4.60E-3 4.60E-3 4.60E-3 4.60E-3 0.0 0.0 0.0 32157dft:scf 1 1 1 0.18 0.19 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 32158dft:total 1 1 1 0.20 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 32159 32160 The average no. of pstat calls per process was 2.69D+02 32161 with a timing overhead of 1.34D-04s 32162 32163 32164 Task times cpu: 0.2s wall: 0.2s 32165 32166 32167 NWChem Input Module 32168 ------------------- 32169 32170 32171 32172 NWChem DFT Module 32173 ----------------- 32174 32175 32176 32177 32178 Summary of "ao basis" -> "ao basis" (cartesian) 32179 ------------------------------------------------------------------------------ 32180 Tag Description Shells Functions and Types 32181 ---------------- ------------------------------ ------ --------------------- 32182 Ar user specified 8 19 4s3p1d 32183 32184 32185 Caching 1-el integrals 32186 32187 General Information 32188 ------------------- 32189 SCF calculation type: DFT 32190 Wavefunction type: closed shell. 32191 No. of atoms : 1 32192 No. of electrons : 18 32193 Alpha electrons : 9 32194 Beta electrons : 9 32195 Charge : 0 32196 Spin multiplicity: 1 32197 Use of symmetry is: off; symmetry adaption is: off 32198 Maximum number of iterations: 30 32199 AO basis - number of functions: 19 32200 number of shells: 8 32201 Convergence on energy requested: 1.00D-06 32202 Convergence on density requested: 1.00D-05 32203 Convergence on gradient requested: 5.00D-04 32204 32205 XC Information 32206 -------------- 32207 Slater Exchange Functional 1.000 local 32208 VWN V Correlation Functional 1.000 local 32209 32210 Grid Information 32211 ---------------- 32212 Grid used for XC integration: medium 32213 Radial quadrature: Mura-Knowles 32214 Angular quadrature: Lebedev. 32215 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 32216 --- ---------- --------- --------- --------- 32217 Ar 1.00 88 4.0 590 32218 Grid pruning is: on 32219 Number of quadrature shells: 88 32220 Spatial weights used: Erf1 32221 32222 Convergence Information 32223 ----------------------- 32224 Convergence aids based upon iterative change in 32225 total energy or number of iterations. 32226 Levelshifting, if invoked, occurs when the 32227 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 32228 DIIS, if invoked, will attempt to extrapolate 32229 using up to (NFOCK): 10 stored Fock matrices. 32230 32231 Damping( 0%) Levelshifting(0.5) DIIS 32232 --------------- ------------------- --------------- 32233 dE on: start ASAP start 32234 dE off: 2 iters 30 iters 30 iters 32235 32236 32237 Screening Tolerance Information 32238 ------------------------------- 32239 Density screening/tol_rho: 1.00D-10 32240 AO Gaussian exp screening on grid/accAOfunc: 14 32241 CD Gaussian exp screening on grid/accCDfunc: 20 32242 XC Gaussian exp screening on grid/accXCfunc: 20 32243 Schwarz screening/accCoul: 1.00D-08 32244 32245 ================================== 32246 === Current Density Functional === 32247 ================================== 32248 32249 1.00000000 HCTH407P (AD Boese, A Chandra, JML Martin, D Marx, J.Chem.Phys. 119, 5965 (2003) doi:10.1063/1.1599338) 32250 32251 Superposition of Atomic Density Guess 32252 ------------------------------------- 32253 32254 Sum of atomic energies: -526.71772032 32255 32256 Non-variational initial energy 32257 ------------------------------ 32258 32259 Total energy = -526.717720 32260 1-e energy = -727.986939 32261 2-e energy = 201.269218 32262 HOMO = -0.592639 32263 LUMO = 0.610043 32264 32265 Time after variat. SCF: 19.3 32266 Time prior to 1st pass: 19.3 32267 32268 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 32269 Record size in doubles = 12289 No. of grid_pts per rec = 3070 32270 Max. records in memory = 6 Max. recs in file = 253312716 32271 32272 32273 Memory utilization after 1st SCF pass: 32274 Heap Space remaining (MW): 13.03 13031073 32275 Stack Space remaining (MW): 13.11 13107002 32276 32277 convergence iter energy DeltaE RMS-Dens Diis-err time 32278 ---------------- ----- ----------------- --------- --------- --------- ------ 32279 d= 0,ls=0.0,diis 1 -527.5629801438 -5.28D+02 1.04D-02 1.28D-01 19.3 32280 d= 0,ls=0.0,diis 2 -527.5648633406 -1.88D-03 7.97D-03 6.96D-03 19.3 32281 d= 0,ls=0.0,diis 3 -527.5652961449 -4.33D-04 3.38D-03 4.42D-03 19.4 32282 d= 0,ls=0.0,diis 4 -527.5658619004 -5.66D-04 5.06D-05 8.62D-07 19.4 32283 d= 0,ls=0.0,diis 5 -527.5658620273 -1.27D-07 1.01D-07 4.20D-12 19.4 32284 32285 32286 Total DFT energy = -527.565862027292 32287 One electron energy = -728.556995284332 32288 Coulomb energy = 231.969428121636 32289 Exchange-Corr. energy = -30.978294864596 32290 Nuclear repulsion energy = 0.000000000000 32291 32292 Numeric. integr. density = 18.000000108224 32293 32294 Total iterative time = 0.1s 32295 32296 32297 32298 DFT Final Molecular Orbital Analysis 32299 ------------------------------------ 32300 32301 Vector 1 Occ=2.000000D+00 E=-1.141420D+02 32302 MO Center= -1.4D-18, 5.4D-19, -2.2D-18, r^2= 2.8D-03 32303 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32304 ----- ------------ --------------- ----- ------------ --------------- 32305 1 0.996085 1 Ar s 32306 32307 Vector 2 Occ=2.000000D+00 E=-1.088981D+01 32308 MO Center= -4.6D-19, 2.9D-17, 8.2D-17, r^2= 5.7D-02 32309 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32310 ----- ------------ --------------- ----- ------------ --------------- 32311 2 1.047523 1 Ar s 1 -0.312164 1 Ar s 32312 32313 Vector 3 Occ=2.000000D+00 E=-8.518535D+00 32314 MO Center= -1.5D-17, 3.6D-17, 1.8D-17, r^2= 5.0D-02 32315 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32316 ----- ------------ --------------- ----- ------------ --------------- 32317 5 0.685833 1 Ar px 6 -0.520041 1 Ar py 32318 7 0.502181 1 Ar pz 32319 32320 Vector 4 Occ=2.000000D+00 E=-8.518535D+00 32321 MO Center= 1.7D-17, 4.3D-17, -2.5D-17, r^2= 5.0D-02 32322 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32323 ----- ------------ --------------- ----- ------------ --------------- 32324 7 0.787330 1 Ar pz 5 -0.609291 1 Ar px 32325 32326 Vector 5 Occ=2.000000D+00 E=-8.518535D+00 32327 MO Center= -2.1D-17, -3.6D-17, 1.3D-17, r^2= 5.0D-02 32328 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32329 ----- ------------ --------------- ----- ------------ --------------- 32330 6 0.848930 1 Ar py 5 0.389091 1 Ar px 32331 7 0.347737 1 Ar pz 32332 32333 Vector 6 Occ=2.000000D+00 E=-8.939884D-01 32334 MO Center= -8.5D-17, -8.5D-17, -3.2D-17, r^2= 6.5D-01 32335 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32336 ----- ------------ --------------- ----- ------------ --------------- 32337 3 0.641540 1 Ar s 4 0.436440 1 Ar s 32338 2 0.394970 1 Ar s 32339 32340 Vector 7 Occ=2.000000D+00 E=-3.859161D-01 32341 MO Center= -2.5D-17, 1.4D-17, 2.5D-16, r^2= 9.2D-01 32342 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32343 ----- ------------ --------------- ----- ------------ --------------- 32344 10 0.821607 1 Ar pz 13 0.324161 1 Ar pz 32345 7 -0.319125 1 Ar pz 32346 32347 Vector 8 Occ=2.000000D+00 E=-3.859161D-01 32348 MO Center= -3.2D-17, 2.0D-16, 1.4D-16, r^2= 9.2D-01 32349 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32350 ----- ------------ --------------- ----- ------------ --------------- 32351 9 0.648355 1 Ar py 8 0.505729 1 Ar px 32352 12 0.255805 1 Ar py 6 -0.251831 1 Ar py 32353 11 0.199533 1 Ar px 5 -0.196433 1 Ar px 32354 32355 Vector 9 Occ=2.000000D+00 E=-3.859161D-01 32356 MO Center= 2.6D-16, 8.2D-17, -1.8D-16, r^2= 9.2D-01 32357 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32358 ----- ------------ --------------- ----- ------------ --------------- 32359 8 0.647570 1 Ar px 9 -0.506968 1 Ar py 32360 11 0.255496 1 Ar px 5 -0.251526 1 Ar px 32361 12 -0.200022 1 Ar py 6 0.196914 1 Ar py 32362 32363 Vector 10 Occ=0.000000D+00 E= 3.882950D-01 32364 MO Center= -2.0D-16, -3.9D-17, -1.8D-15, r^2= 2.5D+00 32365 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32366 ----- ------------ --------------- ----- ------------ --------------- 32367 13 1.209840 1 Ar pz 10 -1.053195 1 Ar pz 32368 7 0.293468 1 Ar pz 32369 32370 Vector 11 Occ=0.000000D+00 E= 3.882950D-01 32371 MO Center= -1.4D-18, -5.2D-17, 2.9D-17, r^2= 2.5D+00 32372 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32373 ----- ------------ --------------- ----- ------------ --------------- 32374 11 1.206490 1 Ar px 8 -1.050278 1 Ar px 32375 5 0.292656 1 Ar px 32376 32377 Vector 12 Occ=0.000000D+00 E= 3.882950D-01 32378 MO Center= -1.0D-16, 2.6D-15, -7.2D-17, r^2= 2.5D+00 32379 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32380 ----- ------------ --------------- ----- ------------ --------------- 32381 12 1.210230 1 Ar py 9 -1.053534 1 Ar py 32382 6 0.293563 1 Ar py 32383 32384 Vector 13 Occ=0.000000D+00 E= 5.032972D-01 32385 MO Center= 4.9D-16, -2.4D-15, 1.8D-15, r^2= 1.7D+00 32386 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32387 ----- ------------ --------------- ----- ------------ --------------- 32388 4 1.960879 1 Ar s 3 -1.324244 1 Ar s 32389 14 -0.258064 1 Ar dxx 17 -0.258064 1 Ar dyy 32390 19 -0.258064 1 Ar dzz 32391 32392 Vector 14 Occ=0.000000D+00 E= 8.384252D-01 32393 MO Center= -4.6D-17, -4.2D-16, 8.4D-17, r^2= 5.8D-01 32394 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32395 ----- ------------ --------------- ----- ------------ --------------- 32396 17 0.991753 1 Ar dyy 19 -0.588979 1 Ar dzz 32397 14 -0.402774 1 Ar dxx 32398 32399 Vector 15 Occ=0.000000D+00 E= 8.384252D-01 32400 MO Center= -3.5D-17, -2.0D-17, 4.8D-17, r^2= 5.8D-01 32401 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32402 ----- ------------ --------------- ----- ------------ --------------- 32403 14 0.912357 1 Ar dxx 19 -0.806925 1 Ar dzz 32404 32405 Vector 16 Occ=0.000000D+00 E= 8.384252D-01 32406 MO Center= -9.7D-17, 8.8D-17, 1.7D-18, r^2= 5.8D-01 32407 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32408 ----- ------------ --------------- ----- ------------ --------------- 32409 15 1.686593 1 Ar dxy 16 0.356593 1 Ar dxz 32410 32411 Vector 17 Occ=0.000000D+00 E= 8.384252D-01 32412 MO Center= 2.4D-16, 7.3D-17, -6.9D-17, r^2= 5.8D-01 32413 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32414 ----- ------------ --------------- ----- ------------ --------------- 32415 16 1.601883 1 Ar dxz 18 0.522154 1 Ar dyz 32416 15 -0.380065 1 Ar dxy 32417 32418 Vector 18 Occ=0.000000D+00 E= 8.384252D-01 32419 MO Center= 2.9D-17, -9.6D-17, 1.3D-16, r^2= 5.8D-01 32420 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32421 ----- ------------ --------------- ----- ------------ --------------- 32422 18 1.644591 1 Ar dyz 16 -0.542052 1 Ar dxz 32423 32424 Vector 19 Occ=0.000000D+00 E= 4.156514D+00 32425 MO Center= -7.5D-17, -6.5D-17, -3.7D-17, r^2= 6.5D-01 32426 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32427 ----- ------------ --------------- ----- ------------ --------------- 32428 3 3.831062 1 Ar s 14 -2.024653 1 Ar dxx 32429 17 -2.024653 1 Ar dyy 19 -2.024653 1 Ar dzz 32430 4 0.915267 1 Ar s 2 0.678821 1 Ar s 32431 1 -0.197387 1 Ar s 32432 32433 ----------------------- 32434 Performance information 32435 ----------------------- 32436 32437 Timer overhead = 3.00D-07 seconds/call 32438 32439 Nr. of calls CPU time (s) Wall time (s) GFlops 32440 --------------- ------------------- ------------------------------ ------------------- 32441Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 32442dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.28E-4 2.29E-4 4.58E-5 0.0 0.0 0.0 32443dft: gues 1 1 1 3.30E-2 3.32E-2 3.40E-2 3.35E-2 3.35E-2 3.35E-2 3.35E-2 0.0 0.0 0.0 32444dft: xc 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.88E-2 0.0 0.0 0.0 32445dft:xcrho 40 47 55 1.10E-2 1.32E-2 1.60E-2 1.34E-2 1.45E-2 1.52E-2 2.76E-4 0.0 0.0 0.0 32446dft:tabcd 40 47 55 1.50E-2 1.97E-2 2.20E-2 1.93E-2 1.98E-2 2.08E-2 3.78E-4 0.0 0.0 0.0 32447dft:ebf 40 47 55 1.80E-2 2.00E-2 2.30E-2 1.70E-2 1.86E-2 2.15E-2 3.90E-4 0.0 0.0 0.0 32448dft:excf 40 47 55 3.00E-2 3.20E-2 3.40E-2 2.99E-2 3.11E-2 3.23E-2 5.88E-4 0.0 0.0 0.0 32449dft:diag 6 6 6 0.0 0.0 0.0 4.02E-4 4.03E-4 4.04E-4 6.74E-5 0.0 0.0 0.0 32450dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 4.03E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 32451dft:bld12 5 5 5 2.00E-3 2.00E-3 2.00E-3 5.25E-4 5.26E-4 5.27E-4 1.05E-4 0.0 0.0 0.0 32452dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.78E-3 1.78E-3 1.78E-3 3.56E-4 0.0 0.0 0.0 32453dft:fockb 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.89E-2 0.0 0.0 0.0 32454dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.09E-3 1.13E-3 1.15E-3 2.80E-5 0.0 0.0 0.0 32455dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 4.53E-3 4.53E-3 4.53E-3 4.53E-3 0.0 0.0 0.0 32456dft:scf 1 1 1 0.18 0.18 0.18 0.19 0.19 0.19 0.19 0.0 0.0 0.0 32457dft:total 1 1 1 0.19 0.20 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 32458 32459 The average no. of pstat calls per process was 2.69D+02 32460 with a timing overhead of 8.07D-05s 32461 32462 32463 Task times cpu: 0.2s wall: 0.2s 32464 32465 32466 NWChem Input Module 32467 ------------------- 32468 32469 32470 32471 NWChem DFT Module 32472 ----------------- 32473 32474 32475 32476 32477 Summary of "ao basis" -> "ao basis" (cartesian) 32478 ------------------------------------------------------------------------------ 32479 Tag Description Shells Functions and Types 32480 ---------------- ------------------------------ ------ --------------------- 32481 Ar user specified 8 19 4s3p1d 32482 32483 32484 Caching 1-el integrals 32485 32486 General Information 32487 ------------------- 32488 SCF calculation type: DFT 32489 Wavefunction type: closed shell. 32490 No. of atoms : 1 32491 No. of electrons : 18 32492 Alpha electrons : 9 32493 Beta electrons : 9 32494 Charge : 0 32495 Spin multiplicity: 1 32496 Use of symmetry is: off; symmetry adaption is: off 32497 Maximum number of iterations: 30 32498 AO basis - number of functions: 19 32499 number of shells: 8 32500 Convergence on energy requested: 1.00D-06 32501 Convergence on density requested: 1.00D-05 32502 Convergence on gradient requested: 5.00D-04 32503 32504 XC Information 32505 -------------- 32506 Slater Exchange Functional 1.000 local 32507 VWN V Correlation Functional 1.000 local 32508 32509 Grid Information 32510 ---------------- 32511 Grid used for XC integration: medium 32512 Radial quadrature: Mura-Knowles 32513 Angular quadrature: Lebedev. 32514 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 32515 --- ---------- --------- --------- --------- 32516 Ar 1.00 88 4.0 590 32517 Grid pruning is: on 32518 Number of quadrature shells: 88 32519 Spatial weights used: Erf1 32520 32521 Convergence Information 32522 ----------------------- 32523 Convergence aids based upon iterative change in 32524 total energy or number of iterations. 32525 Levelshifting, if invoked, occurs when the 32526 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 32527 DIIS, if invoked, will attempt to extrapolate 32528 using up to (NFOCK): 10 stored Fock matrices. 32529 32530 Damping( 0%) Levelshifting(0.5) DIIS 32531 --------------- ------------------- --------------- 32532 dE on: start ASAP start 32533 dE off: 2 iters 30 iters 30 iters 32534 32535 32536 Screening Tolerance Information 32537 ------------------------------- 32538 Density screening/tol_rho: 1.00D-10 32539 AO Gaussian exp screening on grid/accAOfunc: 14 32540 CD Gaussian exp screening on grid/accCDfunc: 20 32541 XC Gaussian exp screening on grid/accXCfunc: 20 32542 Schwarz screening/accCoul: 1.00D-08 32543 32544 ================================== 32545 === Current Density Functional === 32546 ================================== 32547 32548 1.00000000 HCTHP14 (G Menconi, PJ Wilson, DJ Tozer, J.Chem.Phys. 114, 3958 (2001) doi:10.1063/1.1342776) 32549 32550 Superposition of Atomic Density Guess 32551 ------------------------------------- 32552 32553 Sum of atomic energies: -526.71772032 32554 32555 Non-variational initial energy 32556 ------------------------------ 32557 32558 Total energy = -526.717720 32559 1-e energy = -727.986939 32560 2-e energy = 201.269218 32561 HOMO = -0.592639 32562 LUMO = 0.610043 32563 32564 Time after variat. SCF: 19.5 32565 Time prior to 1st pass: 19.5 32566 32567 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 32568 Record size in doubles = 12289 No. of grid_pts per rec = 3070 32569 Max. records in memory = 6 Max. recs in file = 253312716 32570 32571 32572 Memory utilization after 1st SCF pass: 32573 Heap Space remaining (MW): 13.03 13031073 32574 Stack Space remaining (MW): 13.11 13107002 32575 32576 convergence iter energy DeltaE RMS-Dens Diis-err time 32577 ---------------- ----- ----------------- --------- --------- --------- ------ 32578 d= 0,ls=0.0,diis 1 -527.3701831274 -5.27D+02 9.17D-03 2.40D-01 19.5 32579 d= 0,ls=0.0,diis 2 -527.3735687690 -3.39D-03 6.21D-03 3.86D-03 19.5 32580 d= 0,ls=0.0,diis 3 -527.3737538521 -1.85D-04 2.78D-03 3.01D-03 19.6 32581 d= 0,ls=0.0,diis 4 -527.3741363554 -3.83D-04 4.99D-05 8.56D-07 19.6 32582 d= 0,ls=0.0,diis 5 -527.3741364799 -1.24D-07 2.03D-07 1.55D-11 19.6 32583 32584 32585 Total DFT energy = -527.374136479851 32586 One electron energy = -728.375911044765 32587 Coulomb energy = 231.766710692966 32588 Exchange-Corr. energy = -30.764936128052 32589 Nuclear repulsion energy = 0.000000000000 32590 32591 Numeric. integr. density = 18.000000109935 32592 32593 Total iterative time = 0.1s 32594 32595 32596 32597 DFT Final Molecular Orbital Analysis 32598 ------------------------------------ 32599 32600 Vector 1 Occ=2.000000D+00 E=-1.139913D+02 32601 MO Center= 7.9D-21, -5.7D-19, -1.1D-18, r^2= 2.8D-03 32602 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32603 ----- ------------ --------------- ----- ------------ --------------- 32604 1 0.995946 1 Ar s 32605 32606 Vector 2 Occ=2.000000D+00 E=-1.087063D+01 32607 MO Center= 2.9D-17, -1.4D-17, -2.2D-17, r^2= 5.8D-02 32608 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32609 ----- ------------ --------------- ----- ------------ --------------- 32610 2 1.044951 1 Ar s 1 -0.311628 1 Ar s 32611 32612 Vector 3 Occ=2.000000D+00 E=-8.503167D+00 32613 MO Center= -1.5D-17, 2.1D-19, 1.4D-17, r^2= 5.0D-02 32614 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32615 ----- ------------ --------------- ----- ------------ --------------- 32616 7 0.782701 1 Ar pz 5 -0.578952 1 Ar px 32617 6 -0.207513 1 Ar py 32618 32619 Vector 4 Occ=2.000000D+00 E=-8.503167D+00 32620 MO Center= -1.7D-18, -2.2D-17, -3.3D-17, r^2= 5.0D-02 32621 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32622 ----- ------------ --------------- ----- ------------ --------------- 32623 5 0.792631 1 Ar px 7 0.495626 1 Ar pz 32624 6 -0.341992 1 Ar py 32625 32626 Vector 5 Occ=2.000000D+00 E=-8.503167D+00 32627 MO Center= 1.1D-17, 4.1D-17, 1.3D-17, r^2= 5.0D-02 32628 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32629 ----- ------------ --------------- ----- ------------ --------------- 32630 6 0.911508 1 Ar py 7 0.364144 1 Ar pz 32631 5 0.165587 1 Ar px 32632 32633 Vector 6 Occ=2.000000D+00 E=-9.137785D-01 32634 MO Center= 7.3D-17, 4.3D-17, 3.9D-17, r^2= 6.5D-01 32635 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32636 ----- ------------ --------------- ----- ------------ --------------- 32637 3 0.648302 1 Ar s 4 0.445430 1 Ar s 32638 2 0.399164 1 Ar s 32639 32640 Vector 7 Occ=2.000000D+00 E=-4.078455D-01 32641 MO Center= -1.1D-16, -2.0D-16, -1.1D-16, r^2= 9.2D-01 32642 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32643 ----- ------------ --------------- ----- ------------ --------------- 32644 9 0.745177 1 Ar py 10 0.304678 1 Ar pz 32645 12 0.297115 1 Ar py 6 -0.291379 1 Ar py 32646 8 0.160177 1 Ar px 32647 32648 Vector 8 Occ=2.000000D+00 E=-4.078455D-01 32649 MO Center= 1.3D-16, 5.5D-16, 2.3D-16, r^2= 9.2D-01 32650 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32651 ----- ------------ --------------- ----- ------------ --------------- 32652 10 0.549899 1 Ar pz 8 0.509503 1 Ar px 32653 9 -0.334353 1 Ar py 13 0.219254 1 Ar pz 32654 7 -0.215021 1 Ar pz 11 0.203148 1 Ar px 32655 5 -0.199226 1 Ar px 32656 32657 Vector 9 Occ=2.000000D+00 E=-4.078455D-01 32658 MO Center= 2.5D-16, -2.9D-17, -3.0D-16, r^2= 9.2D-01 32659 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32660 ----- ------------ --------------- ----- ------------ --------------- 32661 8 0.623317 1 Ar px 10 -0.527785 1 Ar pz 32662 11 0.248527 1 Ar px 5 -0.243729 1 Ar px 32663 13 -0.210437 1 Ar pz 7 0.206374 1 Ar pz 32664 32665 Vector 10 Occ=0.000000D+00 E= 3.702062D-01 32666 MO Center= -2.3D-15, 2.4D-16, -5.9D-16, r^2= 2.5D+00 32667 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32668 ----- ------------ --------------- ----- ------------ --------------- 32669 11 1.166207 1 Ar px 8 -1.017420 1 Ar px 32670 13 0.328792 1 Ar pz 10 -0.286844 1 Ar pz 32671 5 0.285181 1 Ar px 32672 32673 Vector 11 Occ=0.000000D+00 E= 3.702062D-01 32674 MO Center= 7.2D-17, 5.2D-17, -3.3D-16, r^2= 2.5D+00 32675 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32676 ----- ------------ --------------- ----- ------------ --------------- 32677 13 1.160215 1 Ar pz 10 -1.012192 1 Ar pz 32678 11 -0.333594 1 Ar px 8 0.291034 1 Ar px 32679 7 0.283716 1 Ar pz 32680 32681 Vector 12 Occ=0.000000D+00 E= 3.702062D-01 32682 MO Center= -4.7D-17, -5.4D-17, -9.1D-17, r^2= 2.5D+00 32683 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32684 ----- ------------ --------------- ----- ------------ --------------- 32685 12 1.205602 1 Ar py 9 -1.051789 1 Ar py 32686 6 0.294815 1 Ar py 32687 32688 Vector 13 Occ=0.000000D+00 E= 4.696909D-01 32689 MO Center= 2.2D-15, 2.1D-16, 1.1D-15, r^2= 1.7D+00 32690 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32691 ----- ------------ --------------- ----- ------------ --------------- 32692 4 1.958229 1 Ar s 3 -1.331442 1 Ar s 32693 14 -0.255392 1 Ar dxx 17 -0.255392 1 Ar dyy 32694 19 -0.255392 1 Ar dzz 32695 32696 Vector 14 Occ=0.000000D+00 E= 8.198046D-01 32697 MO Center= -1.7D-18, -1.7D-16, 1.0D-16, r^2= 5.8D-01 32698 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32699 ----- ------------ --------------- ----- ------------ --------------- 32700 19 0.910481 1 Ar dzz 17 -0.808099 1 Ar dyy 32701 32702 Vector 15 Occ=0.000000D+00 E= 8.198046D-01 32703 MO Center= -7.4D-17, -1.1D-16, 6.3D-17, r^2= 5.8D-01 32704 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32705 ----- ------------ --------------- ----- ------------ --------------- 32706 14 0.991666 1 Ar dxx 17 -0.580223 1 Ar dyy 32707 19 -0.411444 1 Ar dzz 32708 32709 Vector 16 Occ=0.000000D+00 E= 8.198046D-01 32710 MO Center= -1.7D-16, 9.7D-17, 8.4D-18, r^2= 5.8D-01 32711 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32712 ----- ------------ --------------- ----- ------------ --------------- 32713 16 1.505690 1 Ar dxz 18 -0.740741 1 Ar dyz 32714 15 0.421061 1 Ar dxy 32715 32716 Vector 17 Occ=0.000000D+00 E= 8.198046D-01 32717 MO Center= -1.0D-16, -3.2D-16, 2.8D-17, r^2= 5.8D-01 32718 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32719 ----- ------------ --------------- ----- ------------ --------------- 32720 18 1.521451 1 Ar dyz 16 0.585322 1 Ar dxz 32721 15 0.561165 1 Ar dxy 32722 32723 Vector 18 Occ=0.000000D+00 E= 8.198046D-01 32724 MO Center= 7.6D-17, 1.4D-16, -2.7D-17, r^2= 5.8D-01 32725 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32726 ----- ------------ --------------- ----- ------------ --------------- 32727 15 1.583297 1 Ar dxy 16 -0.610400 1 Ar dxz 32728 18 -0.344714 1 Ar dyz 32729 32730 Vector 19 Occ=0.000000D+00 E= 4.117715D+00 32731 MO Center= 4.5D-17, -5.2D-17, -1.6D-17, r^2= 6.5D-01 32732 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32733 ----- ------------ --------------- ----- ------------ --------------- 32734 3 3.827491 1 Ar s 14 -2.025058 1 Ar dxx 32735 17 -2.025058 1 Ar dyy 19 -2.025058 1 Ar dzz 32736 4 0.916611 1 Ar s 2 0.680318 1 Ar s 32737 1 -0.197921 1 Ar s 32738 32739 ----------------------- 32740 Performance information 32741 ----------------------- 32742 32743 Timer overhead = 5.00D-07 seconds/call 32744 32745 Nr. of calls CPU time (s) Wall time (s) GFlops 32746 --------------- ------------------- ------------------------------ ------------------- 32747Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 32748dft: 1-e 5 5 5 0.0 0.0 0.0 2.29E-4 2.30E-4 2.32E-4 4.63E-5 0.0 0.0 0.0 32749dft: gues 1 1 1 3.20E-2 3.30E-2 3.40E-2 3.34E-2 3.34E-2 3.34E-2 3.34E-2 0.0 0.0 0.0 32750dft: xc 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.87E-2 0.0 0.0 0.0 32751dft:xcrho 40 47 55 6.00E-3 1.07E-2 1.70E-2 1.35E-2 1.45E-2 1.51E-2 2.75E-4 0.0 0.0 0.0 32752dft:tabcd 40 47 55 1.50E-2 2.12E-2 2.80E-2 1.93E-2 1.98E-2 2.07E-2 3.76E-4 0.0 0.0 0.0 32753dft:ebf 40 47 55 1.50E-2 1.97E-2 2.30E-2 1.68E-2 1.86E-2 2.15E-2 3.91E-4 0.0 0.0 0.0 32754dft:excf 40 47 55 2.50E-2 3.17E-2 4.20E-2 2.97E-2 3.11E-2 3.22E-2 5.86E-4 0.0 0.0 0.0 32755dft:diag 6 6 6 0.0 0.0 0.0 4.05E-4 4.07E-4 4.09E-4 6.81E-5 0.0 0.0 0.0 32756dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.76E-5 3.93E-5 7.87E-6 0.0 0.0 0.0 32757dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 5.03E-4 5.04E-4 5.06E-4 1.01E-4 0.0 0.0 0.0 32758dft:diis 5 5 5 3.00E-3 3.75E-3 4.00E-3 1.79E-3 1.79E-3 1.79E-3 3.58E-4 0.0 0.0 0.0 32759dft:fockb 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.88E-2 0.0 0.0 0.0 32760dft:dgemm 41 41 41 2.00E-3 2.25E-3 3.00E-3 1.11E-3 1.15E-3 1.16E-3 2.83E-5 0.0 0.0 0.0 32761dft:scfen 1 1 1 0.0 3.50E-3 5.00E-3 4.68E-3 4.68E-3 4.68E-3 4.68E-3 0.0 0.0 0.0 32762dft:scf 1 1 1 0.18 0.18 0.18 0.19 0.19 0.19 0.19 0.0 0.0 0.0 32763dft:total 1 1 1 0.19 0.20 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 32764 32765 The average no. of pstat calls per process was 2.69D+02 32766 with a timing overhead of 1.34D-04s 32767 32768 32769 Task times cpu: 0.2s wall: 0.2s 32770 32771 32772 NWChem Input Module 32773 ------------------- 32774 32775 32776 32777 NWChem DFT Module 32778 ----------------- 32779 32780 32781 32782 32783 Summary of "ao basis" -> "ao basis" (cartesian) 32784 ------------------------------------------------------------------------------ 32785 Tag Description Shells Functions and Types 32786 ---------------- ------------------------------ ------ --------------------- 32787 Ar user specified 8 19 4s3p1d 32788 32789 32790 Caching 1-el integrals 32791 32792 General Information 32793 ------------------- 32794 SCF calculation type: DFT 32795 Wavefunction type: closed shell. 32796 No. of atoms : 1 32797 No. of electrons : 18 32798 Alpha electrons : 9 32799 Beta electrons : 9 32800 Charge : 0 32801 Spin multiplicity: 1 32802 Use of symmetry is: off; symmetry adaption is: off 32803 Maximum number of iterations: 30 32804 AO basis - number of functions: 19 32805 number of shells: 8 32806 Convergence on energy requested: 1.00D-06 32807 Convergence on density requested: 1.00D-05 32808 Convergence on gradient requested: 5.00D-04 32809 32810 XC Information 32811 -------------- 32812 Slater Exchange Functional 1.000 local 32813 VWN V Correlation Functional 1.000 local 32814 32815 Grid Information 32816 ---------------- 32817 Grid used for XC integration: medium 32818 Radial quadrature: Mura-Knowles 32819 Angular quadrature: Lebedev. 32820 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 32821 --- ---------- --------- --------- --------- 32822 Ar 1.00 88 4.0 590 32823 Grid pruning is: on 32824 Number of quadrature shells: 88 32825 Spatial weights used: Erf1 32826 32827 Convergence Information 32828 ----------------------- 32829 Convergence aids based upon iterative change in 32830 total energy or number of iterations. 32831 Levelshifting, if invoked, occurs when the 32832 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 32833 DIIS, if invoked, will attempt to extrapolate 32834 using up to (NFOCK): 10 stored Fock matrices. 32835 32836 Damping( 0%) Levelshifting(0.5) DIIS 32837 --------------- ------------------- --------------- 32838 dE on: start ASAP start 32839 dE off: 2 iters 30 iters 30 iters 32840 32841 32842 Screening Tolerance Information 32843 ------------------------------- 32844 Density screening/tol_rho: 1.00D-10 32845 AO Gaussian exp screening on grid/accAOfunc: 14 32846 CD Gaussian exp screening on grid/accCDfunc: 20 32847 XC Gaussian exp screening on grid/accXCfunc: 20 32848 Schwarz screening/accCoul: 1.00D-08 32849 32850 ================================== 32851 === Current Density Functional === 32852 ================================== 32853 32854 1.00000000 PKZB (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) 32855 32856 Superposition of Atomic Density Guess 32857 ------------------------------------- 32858 32859 Sum of atomic energies: -526.71772032 32860 32861 Non-variational initial energy 32862 ------------------------------ 32863 32864 Total energy = -526.717720 32865 1-e energy = -727.986939 32866 2-e energy = 201.269218 32867 HOMO = -0.592639 32868 LUMO = 0.610043 32869 32870 Time after variat. SCF: 19.7 32871 Time prior to 1st pass: 19.7 32872 32873 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 32874 Record size in doubles = 12289 No. of grid_pts per rec = 3070 32875 Max. records in memory = 6 Max. recs in file = 253312716 32876 32877 32878 Memory utilization after 1st SCF pass: 32879 Heap Space remaining (MW): 13.03 13031073 32880 Stack Space remaining (MW): 13.11 13107002 32881 32882 convergence iter energy DeltaE RMS-Dens Diis-err time 32883 ---------------- ----- ----------------- --------- --------- --------- ------ 32884 d= 0,ls=0.0,diis 1 -526.9202821925 -5.27D+02 6.41D-03 1.27D-01 19.7 32885 d= 0,ls=0.0,diis 2 -526.9224286036 -2.15D-03 1.76D-03 4.94D-04 19.7 32886 d= 0,ls=0.0,diis 3 -526.9224561110 -2.75D-05 7.80D-04 2.24D-04 19.8 32887 d= 0,ls=0.0,diis 4 -526.9224850021 -2.89D-05 4.99D-06 3.30D-08 19.8 32888 d= 0,ls=0.0,diis 5 -526.9224850031 -1.04D-09 7.72D-08 2.16D-12 19.8 32889 32890 32891 Total DFT energy = -526.922485003090 32892 One electron energy = -728.110935793177 32893 Coulomb energy = 231.484981658225 32894 Exchange-Corr. energy = -30.296530868138 32895 Nuclear repulsion energy = 0.000000000000 32896 32897 Numeric. integr. density = 18.000000113635 32898 32899 Total iterative time = 0.2s 32900 32901 32902 32903 DFT Final Molecular Orbital Analysis 32904 ------------------------------------ 32905 32906 Vector 1 Occ=2.000000D+00 E=-1.141469D+02 32907 MO Center= -2.4D-19, 1.9D-19, -3.5D-18, r^2= 2.8D-03 32908 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32909 ----- ------------ --------------- ----- ------------ --------------- 32910 1 0.996243 1 Ar s 32911 32912 Vector 2 Occ=2.000000D+00 E=-1.084108D+01 32913 MO Center= 4.6D-17, -2.3D-17, 5.0D-17, r^2= 5.7D-02 32914 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32915 ----- ------------ --------------- ----- ------------ --------------- 32916 2 1.046845 1 Ar s 1 -0.311626 1 Ar s 32917 32918 Vector 3 Occ=2.000000D+00 E=-8.427977D+00 32919 MO Center= -3.8D-17, 2.1D-17, 1.1D-18, r^2= 5.0D-02 32920 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32921 ----- ------------ --------------- ----- ------------ --------------- 32922 5 0.809126 1 Ar px 7 -0.433180 1 Ar pz 32923 6 -0.385351 1 Ar py 32924 32925 Vector 4 Occ=2.000000D+00 E=-8.427977D+00 32926 MO Center= -1.4D-17, 3.5D-17, -6.0D-17, r^2= 5.0D-02 32927 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32928 ----- ------------ --------------- ----- ------------ --------------- 32929 7 0.742024 1 Ar pz 6 -0.658182 1 Ar py 32930 32931 Vector 5 Occ=2.000000D+00 E=-8.427977D+00 32932 MO Center= -4.9D-17, -4.6D-18, 2.0D-17, r^2= 5.0D-02 32933 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32934 ----- ------------ --------------- ----- ------------ --------------- 32935 6 0.639630 1 Ar py 5 0.573689 1 Ar px 32936 7 0.502574 1 Ar pz 32937 32938 Vector 6 Occ=2.000000D+00 E=-8.855162D-01 32939 MO Center= 4.3D-17, 5.2D-17, 1.4D-16, r^2= 6.5D-01 32940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32941 ----- ------------ --------------- ----- ------------ --------------- 32942 3 0.626876 1 Ar s 4 0.451283 1 Ar s 32943 2 0.394918 1 Ar s 32944 32945 Vector 7 Occ=2.000000D+00 E=-3.736810D-01 32946 MO Center= -8.8D-17, -5.0D-17, 2.5D-17, r^2= 9.3D-01 32947 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32948 ----- ------------ --------------- ----- ------------ --------------- 32949 8 0.815169 1 Ar px 11 0.332387 1 Ar px 32950 5 -0.319373 1 Ar px 32951 32952 Vector 8 Occ=2.000000D+00 E=-3.736810D-01 32953 MO Center= -1.0D-16, 1.3D-16, 9.1D-17, r^2= 9.3D-01 32954 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32955 ----- ------------ --------------- ----- ------------ --------------- 32956 9 0.814218 1 Ar py 12 0.331999 1 Ar py 32957 6 -0.319000 1 Ar py 32958 32959 Vector 9 Occ=2.000000D+00 E=-3.736810D-01 32960 MO Center= -1.4D-17, -5.8D-17, 8.7D-17, r^2= 9.3D-01 32961 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32962 ----- ------------ --------------- ----- ------------ --------------- 32963 10 0.813576 1 Ar pz 13 0.331737 1 Ar pz 32964 7 -0.318749 1 Ar pz 32965 32966 Vector 10 Occ=0.000000D+00 E= 4.281800D-01 32967 MO Center= -1.1D-17, -6.6D-16, -1.0D-16, r^2= 2.5D+00 32968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32969 ----- ------------ --------------- ----- ------------ --------------- 32970 12 1.201787 1 Ar py 9 -1.053408 1 Ar py 32971 6 0.295641 1 Ar py 32972 32973 Vector 11 Occ=0.000000D+00 E= 4.281800D-01 32974 MO Center= -1.2D-15, 2.2D-17, 1.2D-16, r^2= 2.5D+00 32975 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32976 ----- ------------ --------------- ----- ------------ --------------- 32977 11 1.209488 1 Ar px 8 -1.060158 1 Ar px 32978 5 0.297536 1 Ar px 32979 32980 Vector 12 Occ=0.000000D+00 E= 4.281800D-01 32981 MO Center= -7.9D-17, -1.3D-17, 1.2D-16, r^2= 2.5D+00 32982 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32983 ----- ------------ --------------- ----- ------------ --------------- 32984 13 1.202116 1 Ar pz 10 -1.053696 1 Ar pz 32985 7 0.295722 1 Ar pz 32986 32987 Vector 13 Occ=0.000000D+00 E= 5.269273D-01 32988 MO Center= 1.2D-15, 6.3D-16, 1.6D-19, r^2= 1.7D+00 32989 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32990 ----- ------------ --------------- ----- ------------ --------------- 32991 4 1.955039 1 Ar s 3 -1.338796 1 Ar s 32992 14 -0.253186 1 Ar dxx 17 -0.253186 1 Ar dyy 32993 19 -0.253186 1 Ar dzz 32994 32995 Vector 14 Occ=0.000000D+00 E= 8.616267D-01 32996 MO Center= -5.2D-17, 2.3D-17, -4.4D-18, r^2= 5.8D-01 32997 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32998 ----- ------------ --------------- ----- ------------ --------------- 32999 17 0.900053 1 Ar dyy 14 -0.812143 1 Ar dxx 33000 16 0.204114 1 Ar dxz 33001 33002 Vector 15 Occ=0.000000D+00 E= 8.616267D-01 33003 MO Center= -2.1D-18, 4.0D-17, 3.1D-16, r^2= 5.8D-01 33004 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33005 ----- ------------ --------------- ----- ------------ --------------- 33006 19 0.992754 1 Ar dzz 14 -0.575698 1 Ar dxx 33007 17 -0.417057 1 Ar dyy 33008 33009 Vector 16 Occ=0.000000D+00 E= 8.616267D-01 33010 MO Center= -1.6D-16, -8.4D-17, 1.1D-16, r^2= 5.8D-01 33011 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33012 ----- ------------ --------------- ----- ------------ --------------- 33013 18 1.234839 1 Ar dyz 15 -1.032425 1 Ar dxy 33014 16 0.624451 1 Ar dxz 33015 33016 Vector 17 Occ=0.000000D+00 E= 8.616267D-01 33017 MO Center= 2.5D-16, -1.1D-16, -7.0D-17, r^2= 5.8D-01 33018 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33019 ----- ------------ --------------- ----- ------------ --------------- 33020 16 1.580600 1 Ar dxz 18 -0.657138 1 Ar dyz 33021 15 0.179859 1 Ar dxy 33022 33023 Vector 18 Occ=0.000000D+00 E= 8.616267D-01 33024 MO Center= -1.2D-16, 1.4D-16, -8.8D-17, r^2= 5.8D-01 33025 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33026 ----- ------------ --------------- ----- ------------ --------------- 33027 15 1.376150 1 Ar dxy 18 1.016866 1 Ar dyz 33028 16 0.256327 1 Ar dxz 33029 33030 Vector 19 Occ=0.000000D+00 E= 4.213698D+00 33031 MO Center= 5.4D-17, 9.9D-18, -1.5D-17, r^2= 6.5D-01 33032 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33033 ----- ------------ --------------- ----- ------------ --------------- 33034 3 3.828455 1 Ar s 14 -2.025279 1 Ar dxx 33035 17 -2.025279 1 Ar dyy 19 -2.025279 1 Ar dzz 33036 4 0.920549 1 Ar s 2 0.679894 1 Ar s 33037 1 -0.197275 1 Ar s 33038 33039 ----------------------- 33040 Performance information 33041 ----------------------- 33042 33043 Timer overhead = 4.00D-07 seconds/call 33044 33045 Nr. of calls CPU time (s) Wall time (s) GFlops 33046 --------------- ------------------- ------------------------------ ------------------- 33047Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 33048dft: 1-e 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.41E-4 2.43E-4 2.45E-4 4.90E-5 0.0 0.0 0.0 33049dft: gues 1 1 1 3.00E-2 3.22E-2 3.40E-2 3.39E-2 3.39E-2 3.39E-2 3.39E-2 0.0 0.0 0.0 33050dft: xc 5 5 5 0.17 0.17 0.17 0.17 0.17 0.17 3.40E-2 0.0 0.0 0.0 33051dft:xcrho 40 47 55 3.30E-2 3.40E-2 3.50E-2 3.41E-2 3.48E-2 3.60E-2 6.54E-4 0.0 0.0 0.0 33052dft:tabcd 40 47 55 2.10E-2 2.25E-2 2.40E-2 2.18E-2 2.24E-2 2.38E-2 4.33E-4 0.0 0.0 0.0 33053dft:ebf 40 47 55 1.90E-2 2.05E-2 2.20E-2 1.72E-2 1.90E-2 2.37E-2 4.31E-4 0.0 0.0 0.0 33054dft:excf 40 47 55 2.60E-2 2.82E-2 3.20E-2 2.70E-2 2.82E-2 2.99E-2 5.43E-4 0.0 0.0 0.0 33055dft:diag 6 6 6 0.0 0.0 0.0 4.02E-4 4.02E-4 4.03E-4 6.72E-5 0.0 0.0 0.0 33056dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.76E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 33057dft:bld12 5 5 5 0.0 0.0 0.0 5.05E-4 5.06E-4 5.07E-4 1.01E-4 0.0 0.0 0.0 33058dft:diis 5 5 5 0.0 0.0 0.0 1.76E-3 1.76E-3 1.76E-3 3.53E-4 0.0 0.0 0.0 33059dft:fockb 5 5 5 0.17 0.17 0.17 0.17 0.17 0.17 3.41E-2 0.0 0.0 0.0 33060dft:dgemm 41 41 41 1.00E-3 1.50E-3 2.00E-3 1.13E-3 1.18E-3 1.22E-3 2.99E-5 0.0 0.0 0.0 33061dft:scfen 1 1 1 2.00E-3 3.50E-3 4.00E-3 4.54E-3 4.54E-3 4.54E-3 4.54E-3 0.0 0.0 0.0 33062dft:scf 1 1 1 0.21 0.21 0.21 0.21 0.21 0.21 0.21 0.0 0.0 0.0 33063dft:total 1 1 1 0.22 0.22 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 33064 33065 The average no. of pstat calls per process was 2.69D+02 33066 with a timing overhead of 1.08D-04s 33067 33068 33069 Task times cpu: 0.2s wall: 0.2s 33070 33071 33072 NWChem Input Module 33073 ------------------- 33074 33075 33076 33077 NWChem DFT Module 33078 ----------------- 33079 33080 33081 33082 33083 Summary of "ao basis" -> "ao basis" (cartesian) 33084 ------------------------------------------------------------------------------ 33085 Tag Description Shells Functions and Types 33086 ---------------- ------------------------------ ------ --------------------- 33087 Ar user specified 8 19 4s3p1d 33088 33089 33090 Caching 1-el integrals 33091 33092 General Information 33093 ------------------- 33094 SCF calculation type: DFT 33095 Wavefunction type: closed shell. 33096 No. of atoms : 1 33097 No. of electrons : 18 33098 Alpha electrons : 9 33099 Beta electrons : 9 33100 Charge : 0 33101 Spin multiplicity: 1 33102 Use of symmetry is: off; symmetry adaption is: off 33103 Maximum number of iterations: 30 33104 AO basis - number of functions: 19 33105 number of shells: 8 33106 Convergence on energy requested: 1.00D-06 33107 Convergence on density requested: 1.00D-05 33108 Convergence on gradient requested: 5.00D-04 33109 33110 XC Information 33111 -------------- 33112 Slater Exchange Functional 1.000 local 33113 VWN V Correlation Functional 1.000 local 33114 33115 Grid Information 33116 ---------------- 33117 Grid used for XC integration: medium 33118 Radial quadrature: Mura-Knowles 33119 Angular quadrature: Lebedev. 33120 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 33121 --- ---------- --------- --------- --------- 33122 Ar 1.00 88 4.0 590 33123 Grid pruning is: on 33124 Number of quadrature shells: 88 33125 Spatial weights used: Erf1 33126 33127 Convergence Information 33128 ----------------------- 33129 Convergence aids based upon iterative change in 33130 total energy or number of iterations. 33131 Levelshifting, if invoked, occurs when the 33132 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 33133 DIIS, if invoked, will attempt to extrapolate 33134 using up to (NFOCK): 10 stored Fock matrices. 33135 33136 Damping( 0%) Levelshifting(0.5) DIIS 33137 --------------- ------------------- --------------- 33138 dE on: start ASAP start 33139 dE off: 2 iters 30 iters 30 iters 33140 33141 33142 Screening Tolerance Information 33143 ------------------------------- 33144 Density screening/tol_rho: 1.00D-10 33145 AO Gaussian exp screening on grid/accAOfunc: 14 33146 CD Gaussian exp screening on grid/accCDfunc: 20 33147 XC Gaussian exp screening on grid/accXCfunc: 20 33148 Schwarz screening/accCoul: 1.00D-08 33149 33150 ================================== 33151 === Current Density Functional === 33152 ================================== 33153 33154 1.00000000 TPSS (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) 33155 33156 Superposition of Atomic Density Guess 33157 ------------------------------------- 33158 33159 Sum of atomic energies: -526.71772032 33160 33161 Non-variational initial energy 33162 ------------------------------ 33163 33164 Total energy = -526.717720 33165 1-e energy = -727.986939 33166 2-e energy = 201.269218 33167 HOMO = -0.592639 33168 LUMO = 0.610043 33169 33170 Time after variat. SCF: 19.9 33171 Time prior to 1st pass: 19.9 33172 33173 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 33174 Record size in doubles = 12289 No. of grid_pts per rec = 3070 33175 Max. records in memory = 6 Max. recs in file = 253312716 33176 33177 33178 Memory utilization after 1st SCF pass: 33179 Heap Space remaining (MW): 13.03 13031073 33180 Stack Space remaining (MW): 13.11 13107002 33181 33182 convergence iter energy DeltaE RMS-Dens Diis-err time 33183 ---------------- ----- ----------------- --------- --------- --------- ------ 33184 d= 0,ls=0.0,diis 1 -527.4834383471 -5.27D+02 5.43D-03 1.08D-01 19.9 33185 d= 0,ls=0.0,diis 2 -527.4856354135 -2.20D-03 2.47D-03 7.51D-04 20.0 33186 d= 0,ls=0.0,diis 3 -527.4856808723 -4.55D-05 1.08D-03 4.49D-04 20.0 33187 d= 0,ls=0.0,diis 4 -527.4857379531 -5.71D-05 1.82D-05 1.16D-07 20.0 33188 d= 0,ls=0.0,diis 5 -527.4857379698 -1.67D-08 4.24D-08 7.12D-13 20.1 33189 33190 33191 Total DFT energy = -527.485737969765 33192 One electron energy = -728.165752642204 33193 Coulomb energy = 231.543866616245 33194 Exchange-Corr. energy = -30.863851943806 33195 Nuclear repulsion energy = 0.000000000000 33196 33197 Numeric. integr. density = 18.000000113577 33198 33199 Total iterative time = 0.2s 33200 33201 33202 33203 DFT Final Molecular Orbital Analysis 33204 ------------------------------------ 33205 33206 Vector 1 Occ=2.000000D+00 E=-1.145398D+02 33207 MO Center= 7.6D-19, -3.8D-19, -3.7D-18, r^2= 2.8D-03 33208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33209 ----- ------------ --------------- ----- ------------ --------------- 33210 1 0.996437 1 Ar s 33211 33212 Vector 2 Occ=2.000000D+00 E=-1.090150D+01 33213 MO Center= -1.3D-18, 2.2D-17, 9.3D-17, r^2= 5.7D-02 33214 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33215 ----- ------------ --------------- ----- ------------ --------------- 33216 2 1.046721 1 Ar s 1 -0.311168 1 Ar s 33217 33218 Vector 3 Occ=2.000000D+00 E=-8.473132D+00 33219 MO Center= -5.1D-17, 1.6D-17, -6.7D-17, r^2= 5.0D-02 33220 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33221 ----- ------------ --------------- ----- ------------ --------------- 33222 7 0.823726 1 Ar pz 5 0.546056 1 Ar px 33223 33224 Vector 4 Occ=2.000000D+00 E=-8.473132D+00 33225 MO Center= -3.1D-17, -1.5D-17, -1.4D-17, r^2= 5.0D-02 33226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33227 ----- ------------ --------------- ----- ------------ --------------- 33228 6 0.941912 1 Ar py 5 0.312949 1 Ar px 33229 33230 Vector 5 Occ=2.000000D+00 E=-8.473132D+00 33231 MO Center= 5.4D-17, 2.8D-18, -4.0D-17, r^2= 5.0D-02 33232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33233 ----- ------------ --------------- ----- ------------ --------------- 33234 5 0.770958 1 Ar px 7 -0.553725 1 Ar pz 33235 6 -0.299171 1 Ar py 33236 33237 Vector 6 Occ=2.000000D+00 E=-9.002508D-01 33238 MO Center= -2.7D-16, -3.0D-16, -1.9D-17, r^2= 6.5D-01 33239 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33240 ----- ------------ --------------- ----- ------------ --------------- 33241 3 0.641039 1 Ar s 4 0.451589 1 Ar s 33242 2 0.397366 1 Ar s 33243 33244 Vector 7 Occ=2.000000D+00 E=-3.828330D-01 33245 MO Center= 1.7D-16, 2.5D-16, 4.1D-16, r^2= 9.3D-01 33246 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33247 ----- ------------ --------------- ----- ------------ --------------- 33248 9 0.586492 1 Ar py 10 0.471792 1 Ar pz 33249 8 0.315442 1 Ar px 12 0.239060 1 Ar py 33250 6 -0.230018 1 Ar py 13 0.192307 1 Ar pz 33251 7 -0.185034 1 Ar pz 33252 33253 Vector 8 Occ=2.000000D+00 E=-3.828330D-01 33254 MO Center= 1.1D-16, 8.9D-18, -2.0D-16, r^2= 9.3D-01 33255 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33256 ----- ------------ --------------- ----- ------------ --------------- 33257 10 0.657916 1 Ar pz 9 -0.350667 1 Ar py 33258 8 -0.332029 1 Ar px 13 0.268174 1 Ar pz 33259 7 -0.258031 1 Ar pz 33260 33261 Vector 9 Occ=2.000000D+00 E=-3.828330D-01 33262 MO Center= -1.2D-16, -5.0D-17, -1.8D-16, r^2= 9.3D-01 33263 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33264 ----- ------------ --------------- ----- ------------ --------------- 33265 8 0.675513 1 Ar px 9 -0.446233 1 Ar py 33266 11 0.275346 1 Ar px 5 -0.264932 1 Ar px 33267 12 -0.181889 1 Ar py 6 0.175010 1 Ar py 33268 33269 Vector 10 Occ=0.000000D+00 E= 4.137751D-01 33270 MO Center= 5.9D-17, -1.6D-15, 1.3D-16, r^2= 2.5D+00 33271 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33272 ----- ------------ --------------- ----- ------------ --------------- 33273 12 1.188848 1 Ar py 9 -1.041986 1 Ar py 33274 6 0.292625 1 Ar py 11 -0.188375 1 Ar px 33275 8 0.165104 1 Ar px 33276 33277 Vector 11 Occ=0.000000D+00 E= 4.137751D-01 33278 MO Center= -3.5D-15, -1.1D-15, -4.1D-15, r^2= 2.5D+00 33279 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33280 ----- ------------ --------------- ----- ------------ --------------- 33281 13 0.907845 1 Ar pz 10 -0.795696 1 Ar pz 33282 11 0.769346 1 Ar px 8 -0.674306 1 Ar px 33283 12 0.228960 1 Ar py 7 0.223458 1 Ar pz 33284 9 -0.200676 1 Ar py 5 0.189368 1 Ar px 33285 33286 Vector 12 Occ=0.000000D+00 E= 4.137751D-01 33287 MO Center= -7.4D-17, -5.8D-17, 8.5D-17, r^2= 2.5D+00 33288 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33289 ----- ------------ --------------- ----- ------------ --------------- 33290 11 0.917126 1 Ar px 8 -0.803831 1 Ar px 33291 13 -0.790356 1 Ar pz 10 0.692721 1 Ar pz 33292 5 0.225743 1 Ar px 7 -0.194539 1 Ar pz 33293 33294 Vector 13 Occ=0.000000D+00 E= 5.144739D-01 33295 MO Center= 3.1D-15, 2.3D-15, 3.6D-15, r^2= 1.7D+00 33296 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33297 ----- ------------ --------------- ----- ------------ --------------- 33298 4 1.957698 1 Ar s 3 -1.329395 1 Ar s 33299 14 -0.257688 1 Ar dxx 17 -0.257688 1 Ar dyy 33300 19 -0.257688 1 Ar dzz 33301 33302 Vector 14 Occ=0.000000D+00 E= 8.722259D-01 33303 MO Center= 3.2D-16, 9.8D-17, -1.1D-16, r^2= 5.8D-01 33304 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33305 ----- ------------ --------------- ----- ------------ --------------- 33306 16 1.660094 1 Ar dxz 18 0.490449 1 Ar dyz 33307 33308 Vector 15 Occ=0.000000D+00 E= 8.722259D-01 33309 MO Center= -1.3D-16, -2.8D-16, 1.5D-16, r^2= 5.8D-01 33310 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33311 ----- ------------ --------------- ----- ------------ --------------- 33312 14 0.999082 1 Ar dxx 19 -0.512392 1 Ar dzz 33313 17 -0.486689 1 Ar dyy 33314 33315 Vector 16 Occ=0.000000D+00 E= 8.722259D-01 33316 MO Center= -9.0D-19, -1.3D-17, 1.9D-16, r^2= 5.8D-01 33317 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33318 ----- ------------ --------------- ----- ------------ --------------- 33319 17 0.872080 1 Ar dyy 19 -0.858459 1 Ar dzz 33320 33321 Vector 17 Occ=0.000000D+00 E= 8.722259D-01 33322 MO Center= 1.6D-18, 7.3D-17, 8.5D-17, r^2= 5.8D-01 33323 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33324 ----- ------------ --------------- ----- ------------ --------------- 33325 18 1.603868 1 Ar dyz 16 -0.468214 1 Ar dxz 33326 15 0.450703 1 Ar dxy 33327 33328 Vector 18 Occ=0.000000D+00 E= 8.722259D-01 33329 MO Center= 2.8D-16, 2.7D-16, -5.6D-17, r^2= 5.8D-01 33330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33331 ----- ------------ --------------- ----- ------------ --------------- 33332 15 1.671298 1 Ar dxy 18 -0.426086 1 Ar dyz 33333 16 0.153890 1 Ar dxz 33334 33335 Vector 19 Occ=0.000000D+00 E= 4.213715D+00 33336 MO Center= -2.9D-17, -5.2D-17, 1.8D-17, r^2= 6.5D-01 33337 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33338 ----- ------------ --------------- ----- ------------ --------------- 33339 3 3.829391 1 Ar s 14 -2.024746 1 Ar dxx 33340 17 -2.024746 1 Ar dyy 19 -2.024746 1 Ar dzz 33341 4 0.914727 1 Ar s 2 0.678679 1 Ar s 33342 1 -0.196937 1 Ar s 33343 33344 ----------------------- 33345 Performance information 33346 ----------------------- 33347 33348 Timer overhead = 6.00D-07 seconds/call 33349 33350 Nr. of calls CPU time (s) Wall time (s) GFlops 33351 --------------- ------------------- ------------------------------ ------------------- 33352Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 33353dft: 1-e 5 5 5 0.0 0.0 0.0 2.27E-4 2.28E-4 2.29E-4 4.58E-5 0.0 0.0 0.0 33354dft: gues 1 1 1 3.10E-2 3.30E-2 3.40E-2 3.37E-2 3.37E-2 3.38E-2 3.38E-2 0.0 0.0 0.0 33355dft: xc 5 5 5 0.17 0.17 0.18 0.18 0.18 0.18 3.58E-2 0.0 0.0 0.0 33356dft:xcrho 35 47 60 2.80E-2 3.25E-2 3.50E-2 3.40E-2 3.46E-2 3.53E-2 5.88E-4 0.0 0.0 0.0 33357dft:tabcd 35 47 60 2.10E-2 2.20E-2 2.30E-2 2.12E-2 2.23E-2 2.38E-2 3.97E-4 0.0 0.0 0.0 33358dft:ebf 35 47 60 1.60E-2 1.80E-2 2.20E-2 1.68E-2 1.89E-2 2.37E-2 3.95E-4 0.0 0.0 0.0 33359dft:excf 35 47 60 3.40E-2 3.82E-2 4.10E-2 3.58E-2 3.70E-2 3.87E-2 6.46E-4 0.0 0.0 0.0 33360dft:diag 6 6 6 0.0 0.0 0.0 4.05E-4 4.06E-4 4.08E-4 6.80E-5 0.0 0.0 0.0 33361dft:vcoul 5 5 5 0.0 0.0 0.0 3.74E-5 3.86E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 33362dft:bld12 5 5 5 0.0 0.0 0.0 5.02E-4 5.02E-4 5.04E-4 1.01E-4 0.0 0.0 0.0 33363dft:diis 5 5 5 0.0 1.50E-3 2.00E-3 1.77E-3 1.77E-3 1.78E-3 3.55E-4 0.0 0.0 0.0 33364dft:fockb 5 5 5 0.17 0.17 0.18 0.18 0.18 0.18 3.59E-2 0.0 0.0 0.0 33365dft:dgemm 41 41 41 0.0 0.0 0.0 1.10E-3 1.14E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 33366dft:scfen 1 1 1 2.00E-3 3.50E-3 4.00E-3 4.69E-3 4.69E-3 4.69E-3 4.69E-3 0.0 0.0 0.0 33367dft:scf 1 1 1 0.21 0.22 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 33368dft:total 1 1 1 0.22 0.23 0.23 0.24 0.24 0.24 0.24 0.0 0.0 0.0 33369 33370 The average no. of pstat calls per process was 2.69D+02 33371 with a timing overhead of 1.61D-04s 33372 33373 33374 Task times cpu: 0.2s wall: 0.2s 33375 33376 33377 NWChem Input Module 33378 ------------------- 33379 33380 33381 33382 NWChem DFT Module 33383 ----------------- 33384 33385 33386 33387 33388 Summary of "ao basis" -> "ao basis" (cartesian) 33389 ------------------------------------------------------------------------------ 33390 Tag Description Shells Functions and Types 33391 ---------------- ------------------------------ ------ --------------------- 33392 Ar user specified 8 19 4s3p1d 33393 33394 33395 Caching 1-el integrals 33396 33397 General Information 33398 ------------------- 33399 SCF calculation type: DFT 33400 Wavefunction type: closed shell. 33401 No. of atoms : 1 33402 No. of electrons : 18 33403 Alpha electrons : 9 33404 Beta electrons : 9 33405 Charge : 0 33406 Spin multiplicity: 1 33407 Use of symmetry is: off; symmetry adaption is: off 33408 Maximum number of iterations: 30 33409 AO basis - number of functions: 19 33410 number of shells: 8 33411 Convergence on energy requested: 1.00D-06 33412 Convergence on density requested: 1.00D-05 33413 Convergence on gradient requested: 5.00D-04 33414 33415 XC Information 33416 -------------- 33417 Slater Exchange Functional 1.000 local 33418 VWN V Correlation Functional 1.000 local 33419 33420 Grid Information 33421 ---------------- 33422 Grid used for XC integration: medium 33423 Radial quadrature: Mura-Knowles 33424 Angular quadrature: Lebedev. 33425 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 33426 --- ---------- --------- --------- --------- 33427 Ar 1.00 88 4.0 590 33428 Grid pruning is: on 33429 Number of quadrature shells: 88 33430 Spatial weights used: Erf1 33431 33432 Convergence Information 33433 ----------------------- 33434 Convergence aids based upon iterative change in 33435 total energy or number of iterations. 33436 Levelshifting, if invoked, occurs when the 33437 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 33438 DIIS, if invoked, will attempt to extrapolate 33439 using up to (NFOCK): 10 stored Fock matrices. 33440 33441 Damping( 0%) Levelshifting(0.5) DIIS 33442 --------------- ------------------- --------------- 33443 dE on: start ASAP start 33444 dE off: 2 iters 30 iters 30 iters 33445 33446 33447 Screening Tolerance Information 33448 ------------------------------- 33449 Density screening/tol_rho: 1.00D-10 33450 AO Gaussian exp screening on grid/accAOfunc: 14 33451 CD Gaussian exp screening on grid/accCDfunc: 20 33452 XC Gaussian exp screening on grid/accXCfunc: 20 33453 Schwarz screening/accCoul: 1.00D-08 33454 33455 ================================== 33456 === Current Density Functional === 33457 ================================== 33458 33459 0.10000000 Hartree-Fock Exchange 33460 1.00000000 TPSSH (VN Staveroverov, GE Scuseria, J Tao, JP Perdew, J.Chem.Phys. 119, 12129 (2003) doi:10.1063/1.1626543) 33461 33462 Superposition of Atomic Density Guess 33463 ------------------------------------- 33464 33465 Sum of atomic energies: -526.71772032 33466 33467 Non-variational initial energy 33468 ------------------------------ 33469 33470 Total energy = -526.717720 33471 1-e energy = -727.986939 33472 2-e energy = 201.269218 33473 HOMO = -0.592639 33474 LUMO = 0.610043 33475 33476 Time after variat. SCF: 20.1 33477 Time prior to 1st pass: 20.1 33478 33479 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 33480 Record size in doubles = 12289 No. of grid_pts per rec = 3070 33481 Max. records in memory = 6 Max. recs in file = 253312716 33482 33483 33484 Memory utilization after 1st SCF pass: 33485 Heap Space remaining (MW): 13.03 13031073 33486 Stack Space remaining (MW): 13.11 13107002 33487 33488 convergence iter energy DeltaE RMS-Dens Diis-err time 33489 ---------------- ----- ----------------- --------- --------- --------- ------ 33490 d= 0,ls=0.0,diis 1 -527.4781950272 -5.27D+02 4.99D-03 8.60D-02 20.2 33491 d= 0,ls=0.0,diis 2 -527.4799819319 -1.79D-03 2.23D-03 6.10D-04 20.2 33492 d= 0,ls=0.0,diis 3 -527.4800292581 -4.73D-05 9.18D-04 3.28D-04 20.2 33493 d= 0,ls=0.0,diis 4 -527.4800703161 -4.11D-05 1.44D-05 7.60D-08 20.3 33494 d= 0,ls=0.0,diis 5 -527.4800703263 -1.02D-08 1.76D-07 1.19D-11 20.3 33495 33496 33497 Total DFT energy = -527.480070326285 33498 One electron energy = -728.191490662733 33499 Coulomb energy = 231.573420053201 33500 Exchange-Corr. energy = -30.861999716753 33501 Nuclear repulsion energy = 0.000000000000 33502 33503 Numeric. integr. density = 18.000000113341 33504 33505 Total iterative time = 0.2s 33506 33507 33508 33509 DFT Final Molecular Orbital Analysis 33510 ------------------------------------ 33511 33512 Vector 1 Occ=2.000000D+00 E=-1.149455D+02 33513 MO Center= 1.4D-18, 4.3D-18, -1.2D-18, r^2= 2.8D-03 33514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33515 ----- ------------ --------------- ----- ------------ --------------- 33516 1 0.996424 1 Ar s 33517 33518 Vector 2 Occ=2.000000D+00 E=-1.104622D+01 33519 MO Center= -7.9D-17, -4.3D-17, -2.9D-17, r^2= 5.7D-02 33520 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33521 ----- ------------ --------------- ----- ------------ --------------- 33522 2 1.047387 1 Ar s 1 -0.311456 1 Ar s 33523 33524 Vector 3 Occ=2.000000D+00 E=-8.585949D+00 33525 MO Center= 6.7D-17, 2.2D-17, 3.9D-17, r^2= 5.0D-02 33526 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33527 ----- ------------ --------------- ----- ------------ --------------- 33528 5 0.838147 1 Ar px 7 0.500827 1 Ar pz 33529 6 0.194366 1 Ar py 33530 33531 Vector 4 Occ=2.000000D+00 E=-8.585949D+00 33532 MO Center= 2.1D-17, 1.7D-17, 9.5D-18, r^2= 5.0D-02 33533 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33534 ----- ------------ --------------- ----- ------------ --------------- 33535 7 0.812297 1 Ar pz 5 -0.534746 1 Ar px 33536 6 0.212874 1 Ar py 33537 33538 Vector 5 Occ=2.000000D+00 E=-8.585949D+00 33539 MO Center= -6.6D-18, 6.0D-17, -6.8D-18, r^2= 5.0D-02 33540 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33541 ----- ------------ --------------- ----- ------------ --------------- 33542 6 0.952892 1 Ar py 7 -0.283622 1 Ar pz 33543 33544 Vector 6 Occ=2.000000D+00 E=-9.421827D-01 33545 MO Center= -6.8D-17, -3.2D-16, 2.9D-17, r^2= 6.5D-01 33546 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33547 ----- ------------ --------------- ----- ------------ --------------- 33548 3 0.639248 1 Ar s 4 0.452190 1 Ar s 33549 2 0.396413 1 Ar s 33550 33551 Vector 7 Occ=2.000000D+00 E=-4.077056D-01 33552 MO Center= 9.8D-17, 4.2D-17, -6.8D-17, r^2= 9.3D-01 33553 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33554 ----- ------------ --------------- ----- ------------ --------------- 33555 8 0.643534 1 Ar px 9 0.472255 1 Ar py 33556 11 0.261937 1 Ar px 5 -0.251918 1 Ar px 33557 12 0.192221 1 Ar py 6 -0.184869 1 Ar py 33558 10 -0.171503 1 Ar pz 33559 33560 Vector 8 Occ=2.000000D+00 E=-4.077056D-01 33561 MO Center= -7.2D-17, 7.9D-17, -7.1D-17, r^2= 9.3D-01 33562 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33563 ----- ------------ --------------- ----- ------------ --------------- 33564 10 0.521932 1 Ar pz 8 0.455875 1 Ar px 33565 9 -0.431670 1 Ar py 13 0.212441 1 Ar pz 33566 7 -0.204316 1 Ar pz 11 0.185554 1 Ar px 33567 5 -0.178457 1 Ar px 12 -0.175702 1 Ar py 33568 6 0.168982 1 Ar py 33569 33570 Vector 9 Occ=2.000000D+00 E=-4.077056D-01 33571 MO Center= -1.2D-16, 1.3D-16, 1.2D-16, r^2= 9.3D-01 33572 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33573 ----- ------------ --------------- ----- ------------ --------------- 33574 10 0.603943 1 Ar pz 9 0.507159 1 Ar py 33575 13 0.245822 1 Ar pz 7 -0.236420 1 Ar pz 33576 8 -0.211225 1 Ar px 12 0.206428 1 Ar py 33577 6 -0.198533 1 Ar py 33578 33579 Vector 10 Occ=0.000000D+00 E= 4.314363D-01 33580 MO Center= 4.8D-15, -6.5D-16, 2.3D-16, r^2= 2.5D+00 33581 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33582 ----- ------------ --------------- ----- ------------ --------------- 33583 11 1.201146 1 Ar px 8 -1.052455 1 Ar px 33584 5 0.295128 1 Ar px 12 -0.150097 1 Ar py 33585 33586 Vector 11 Occ=0.000000D+00 E= 4.314363D-01 33587 MO Center= 2.1D-18, 5.6D-17, 2.5D-17, r^2= 2.5D+00 33588 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33589 ----- ------------ --------------- ----- ------------ --------------- 33590 12 1.184480 1 Ar py 9 -1.037852 1 Ar py 33591 6 0.291033 1 Ar py 13 -0.202010 1 Ar pz 33592 10 0.177003 1 Ar pz 11 0.157895 1 Ar px 33593 33594 Vector 12 Occ=0.000000D+00 E= 4.314363D-01 33595 MO Center= -1.8D-17, -4.7D-16, -2.0D-15, r^2= 2.5D+00 33596 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33597 ----- ------------ --------------- ----- ------------ --------------- 33598 13 1.193513 1 Ar pz 10 -1.045767 1 Ar pz 33599 7 0.293252 1 Ar pz 12 0.207869 1 Ar py 33600 9 -0.182137 1 Ar py 33601 33602 Vector 13 Occ=0.000000D+00 E= 5.333198D-01 33603 MO Center= -4.7D-15, 1.1D-15, 1.8D-15, r^2= 1.7D+00 33604 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33605 ----- ------------ --------------- ----- ------------ --------------- 33606 4 1.958790 1 Ar s 3 -1.324247 1 Ar s 33607 14 -0.260566 1 Ar dxx 17 -0.260566 1 Ar dyy 33608 19 -0.260566 1 Ar dzz 33609 33610 Vector 14 Occ=0.000000D+00 E= 9.019400D-01 33611 MO Center= -1.0D-18, -5.2D-17, -4.0D-17, r^2= 5.8D-01 33612 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33613 ----- ------------ --------------- ----- ------------ --------------- 33614 14 0.976827 1 Ar dxx 17 -0.671197 1 Ar dyy 33615 19 -0.305630 1 Ar dzz 33616 33617 Vector 15 Occ=0.000000D+00 E= 9.019400D-01 33618 MO Center= -7.5D-18, -5.7D-19, -1.6D-16, r^2= 5.8D-01 33619 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33620 ----- ------------ --------------- ----- ------------ --------------- 33621 19 0.952003 1 Ar dzz 17 -0.740066 1 Ar dyy 33622 14 -0.211937 1 Ar dxx 33623 33624 Vector 16 Occ=0.000000D+00 E= 9.019400D-01 33625 MO Center= -3.0D-17, 1.4D-16, -7.2D-17, r^2= 5.8D-01 33626 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33627 ----- ------------ --------------- ----- ------------ --------------- 33628 15 1.565455 1 Ar dxy 16 -0.690620 1 Ar dxz 33629 18 0.268469 1 Ar dyz 33630 33631 Vector 17 Occ=0.000000D+00 E= 9.019400D-01 33632 MO Center= 7.0D-19, 1.5D-17, -9.7D-18, r^2= 5.8D-01 33633 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33634 ----- ------------ --------------- ----- ------------ --------------- 33635 18 1.625672 1 Ar dyz 15 -0.451343 1 Ar dxy 33636 16 -0.390240 1 Ar dxz 33637 33638 Vector 18 Occ=0.000000D+00 E= 9.019400D-01 33639 MO Center= 1.6D-16, 1.3D-16, 1.6D-16, r^2= 5.8D-01 33640 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33641 ----- ------------ --------------- ----- ------------ --------------- 33642 16 1.539017 1 Ar dxz 15 0.587153 1 Ar dxy 33643 18 0.531272 1 Ar dyz 33644 33645 Vector 19 Occ=0.000000D+00 E= 4.257558D+00 33646 MO Center= -1.4D-17, -1.2D-17, 4.3D-17, r^2= 6.5D-01 33647 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33648 ----- ------------ --------------- ----- ------------ --------------- 33649 3 3.831453 1 Ar s 14 -2.024368 1 Ar dxx 33650 17 -2.024368 1 Ar dyy 19 -2.024368 1 Ar dzz 33651 4 0.912090 1 Ar s 2 0.678212 1 Ar s 33652 1 -0.196890 1 Ar s 33653 33654 ----------------------- 33655 Performance information 33656 ----------------------- 33657 33658 Timer overhead = 5.00D-07 seconds/call 33659 33660 Nr. of calls CPU time (s) Wall time (s) GFlops 33661 --------------- ------------------- ------------------------------ ------------------- 33662Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 33663dft: 1-e 5 5 5 0.0 0.0 0.0 2.28E-4 2.31E-4 2.33E-4 4.66E-5 0.0 0.0 0.0 33664dft: gues 1 1 1 3.10E-2 3.20E-2 3.30E-2 3.37E-2 3.37E-2 3.38E-2 3.38E-2 0.0 0.0 0.0 33665dft: xc 5 5 5 0.18 0.19 0.19 0.19 0.19 0.19 3.84E-2 0.0 0.0 0.0 33666dft:xcrho 40 47 55 3.50E-2 3.67E-2 3.80E-2 3.41E-2 3.46E-2 3.52E-2 6.40E-4 0.0 0.0 0.0 33667dft:tabcd 40 47 55 1.70E-2 1.97E-2 2.20E-2 2.13E-2 2.23E-2 2.38E-2 4.33E-4 0.0 0.0 0.0 33668dft:ebf 40 47 55 1.20E-2 1.75E-2 2.60E-2 1.69E-2 1.90E-2 2.37E-2 4.32E-4 0.0 0.0 0.0 33669dft:excf 40 47 55 3.40E-2 3.77E-2 4.20E-2 3.57E-2 3.70E-2 3.88E-2 7.05E-4 0.0 0.0 0.0 33670dft:diag 6 6 6 0.0 0.0 0.0 4.02E-4 4.03E-4 4.05E-4 6.75E-5 0.0 0.0 0.0 33671dft:vcoul 5 5 5 1.00E-3 1.00E-3 1.00E-3 4.51E-5 4.68E-5 4.84E-5 9.68E-6 0.0 0.0 0.0 33672dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 5.06E-4 5.06E-4 5.07E-4 1.01E-4 0.0 0.0 0.0 33673dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.77E-3 1.77E-3 1.77E-3 3.55E-4 0.0 0.0 0.0 33674dft:fockb 5 5 5 0.18 0.19 0.19 0.19 0.19 0.19 3.85E-2 0.0 0.0 0.0 33675dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.10E-3 1.14E-3 1.15E-3 2.82E-5 0.0 0.0 0.0 33676dft:scfen 1 1 1 1.00E-3 2.75E-3 4.00E-3 4.77E-3 4.77E-3 4.77E-3 4.77E-3 0.0 0.0 0.0 33677dft:scf 1 1 1 0.22 0.23 0.23 0.24 0.24 0.24 0.24 0.0 0.0 0.0 33678dft:total 1 1 1 0.24 0.24 0.25 0.25 0.25 0.25 0.25 0.0 0.0 0.0 33679 33680 The average no. of pstat calls per process was 2.69D+02 33681 with a timing overhead of 1.34D-04s 33682 33683 33684 Task times cpu: 0.2s wall: 0.3s 33685 33686 33687 NWChem Input Module 33688 ------------------- 33689 33690 33691 33692 NWChem DFT Module 33693 ----------------- 33694 33695 33696 33697 33698 Summary of "ao basis" -> "ao basis" (cartesian) 33699 ------------------------------------------------------------------------------ 33700 Tag Description Shells Functions and Types 33701 ---------------- ------------------------------ ------ --------------------- 33702 Ar user specified 8 19 4s3p1d 33703 33704 33705 Caching 1-el integrals 33706 33707 General Information 33708 ------------------- 33709 SCF calculation type: DFT 33710 Wavefunction type: closed shell. 33711 No. of atoms : 1 33712 No. of electrons : 18 33713 Alpha electrons : 9 33714 Beta electrons : 9 33715 Charge : 0 33716 Spin multiplicity: 1 33717 Use of symmetry is: off; symmetry adaption is: off 33718 Maximum number of iterations: 30 33719 AO basis - number of functions: 19 33720 number of shells: 8 33721 Convergence on energy requested: 1.00D-06 33722 Convergence on density requested: 1.00D-05 33723 Convergence on gradient requested: 5.00D-04 33724 33725 XC Information 33726 -------------- 33727 Slater Exchange Functional 1.000 local 33728 VWN V Correlation Functional 1.000 local 33729 33730 Grid Information 33731 ---------------- 33732 Grid used for XC integration: medium 33733 Radial quadrature: Mura-Knowles 33734 Angular quadrature: Lebedev. 33735 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 33736 --- ---------- --------- --------- --------- 33737 Ar 1.00 88 4.0 590 33738 Grid pruning is: on 33739 Number of quadrature shells: 88 33740 Spatial weights used: Erf1 33741 33742 Convergence Information 33743 ----------------------- 33744 Convergence aids based upon iterative change in 33745 total energy or number of iterations. 33746 Levelshifting, if invoked, occurs when the 33747 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 33748 DIIS, if invoked, will attempt to extrapolate 33749 using up to (NFOCK): 10 stored Fock matrices. 33750 33751 Damping( 0%) Levelshifting(0.5) DIIS 33752 --------------- ------------------- --------------- 33753 dE on: start ASAP start 33754 dE off: 2 iters 30 iters 30 iters 33755 33756 33757 Screening Tolerance Information 33758 ------------------------------- 33759 Density screening/tol_rho: 1.00D-10 33760 AO Gaussian exp screening on grid/accAOfunc: 14 33761 CD Gaussian exp screening on grid/accCDfunc: 20 33762 XC Gaussian exp screening on grid/accXCfunc: 20 33763 Schwarz screening/accCoul: 1.00D-08 33764 33765 ================================== 33766 === Current Density Functional === 33767 ================================== 33768 33769 1.00000000 KT1 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) 33770 33771 Superposition of Atomic Density Guess 33772 ------------------------------------- 33773 33774 Sum of atomic energies: -526.71772032 33775 33776 Non-variational initial energy 33777 ------------------------------ 33778 33779 Total energy = -526.717720 33780 1-e energy = -727.986939 33781 2-e energy = 201.269218 33782 HOMO = -0.592639 33783 LUMO = 0.610043 33784 33785 Time after variat. SCF: 20.4 33786 Time prior to 1st pass: 20.4 33787 33788 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 33789 Record size in doubles = 12289 No. of grid_pts per rec = 3070 33790 Max. records in memory = 6 Max. recs in file = 253312716 33791 33792 33793 Memory utilization after 1st SCF pass: 33794 Heap Space remaining (MW): 13.03 13031073 33795 Stack Space remaining (MW): 13.11 13107002 33796 33797 convergence iter energy DeltaE RMS-Dens Diis-err time 33798 ---------------- ----- ----------------- --------- --------- --------- ------ 33799 d= 0,ls=0.0,diis 1 -529.7089451267 -5.30D+02 3.52D-03 2.41D-02 20.4 33800 d= 0,ls=0.0,diis 2 -529.7095553665 -6.10D-04 1.97D-04 2.49D-05 20.4 33801 d= 0,ls=0.0,diis 3 -529.7095558777 -5.11D-07 9.58D-05 1.65D-06 20.4 33802 d= 0,ls=0.0,diis 4 -529.7095560023 -1.25D-07 3.36D-05 4.10D-07 20.5 33803 d= 0,ls=0.0,diis 5 -529.7095560570 -5.47D-08 3.18D-08 3.56D-13 20.5 33804 33805 33806 Total DFT energy = -529.709556056959 33807 One electron energy = -728.056616585598 33808 Coulomb energy = 231.439000113119 33809 Exchange-Corr. energy = -33.091939584480 33810 Nuclear repulsion energy = 0.000000000000 33811 33812 Numeric. integr. density = 18.000000119370 33813 33814 Total iterative time = 0.1s 33815 33816 33817 33818 DFT Final Molecular Orbital Analysis 33819 ------------------------------------ 33820 33821 Vector 1 Occ=2.000000D+00 E=-1.147747D+02 33822 MO Center= 6.9D-19, 5.4D-20, -2.3D-18, r^2= 2.8D-03 33823 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33824 ----- ------------ --------------- ----- ------------ --------------- 33825 1 0.996917 1 Ar s 33826 33827 Vector 2 Occ=2.000000D+00 E=-1.094774D+01 33828 MO Center= -4.3D-17, 1.4D-17, -2.0D-17, r^2= 5.7D-02 33829 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33830 ----- ------------ --------------- ----- ------------ --------------- 33831 2 1.050896 1 Ar s 1 -0.311458 1 Ar s 33832 33833 Vector 3 Occ=2.000000D+00 E=-8.515378D+00 33834 MO Center= -3.0D-18, 3.7D-17, 1.3D-17, r^2= 4.9D-02 33835 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33836 ----- ------------ --------------- ----- ------------ --------------- 33837 7 0.877460 1 Ar pz 5 -0.466722 1 Ar px 33838 33839 Vector 4 Occ=2.000000D+00 E=-8.515378D+00 33840 MO Center= -6.9D-18, 4.3D-18, 4.9D-17, r^2= 4.9D-02 33841 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33842 ----- ------------ --------------- ----- ------------ --------------- 33843 5 0.837077 1 Ar px 7 0.468859 1 Ar pz 33844 6 0.270393 1 Ar py 33845 33846 Vector 5 Occ=2.000000D+00 E=-8.515378D+00 33847 MO Center= 5.5D-18, -4.2D-18, -1.8D-18, r^2= 4.9D-02 33848 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33849 ----- ------------ --------------- ----- ------------ --------------- 33850 6 0.956375 1 Ar py 5 -0.274066 1 Ar px 33851 33852 Vector 6 Occ=2.000000D+00 E=-8.901985D-01 33853 MO Center= 4.8D-17, 5.7D-17, 2.3D-16, r^2= 6.5D-01 33854 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33855 ----- ------------ --------------- ----- ------------ --------------- 33856 3 0.650901 1 Ar s 4 0.447912 1 Ar s 33857 2 0.394790 1 Ar s 33858 33859 Vector 7 Occ=2.000000D+00 E=-3.788550D-01 33860 MO Center= 7.9D-17, -6.8D-17, -3.0D-16, r^2= 9.4D-01 33861 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33862 ----- ------------ --------------- ----- ------------ --------------- 33863 10 0.792875 1 Ar pz 13 0.334375 1 Ar pz 33864 7 -0.308947 1 Ar pz 33865 33866 Vector 8 Occ=2.000000D+00 E=-3.788550D-01 33867 MO Center= 1.5D-16, -1.5D-16, 1.5D-16, r^2= 9.4D-01 33868 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33869 ----- ------------ --------------- ----- ------------ --------------- 33870 8 0.625361 1 Ar px 9 -0.489276 1 Ar py 33871 11 0.263730 1 Ar px 5 -0.243675 1 Ar px 33872 12 -0.206340 1 Ar py 6 0.190648 1 Ar py 33873 10 0.153703 1 Ar pz 33874 33875 Vector 9 Occ=2.000000D+00 E=-3.788550D-01 33876 MO Center= -8.2D-17, -1.7D-18, 1.1D-16, r^2= 9.4D-01 33877 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33878 ----- ------------ --------------- ----- ------------ --------------- 33879 9 0.630968 1 Ar py 8 0.504138 1 Ar px 33880 12 0.266095 1 Ar py 6 -0.245860 1 Ar py 33881 11 0.212607 1 Ar px 5 -0.196439 1 Ar px 33882 33883 Vector 10 Occ=0.000000D+00 E= 3.921114D-01 33884 MO Center= -2.7D-16, 3.1D-18, 9.6D-17, r^2= 2.5D+00 33885 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33886 ----- ------------ --------------- ----- ------------ --------------- 33887 13 0.935920 1 Ar pz 10 -0.826278 1 Ar pz 33888 11 -0.760421 1 Ar px 8 0.671338 1 Ar px 33889 7 0.230803 1 Ar pz 5 -0.187524 1 Ar px 33890 33891 Vector 11 Occ=0.000000D+00 E= 3.921114D-01 33892 MO Center= -1.0D-15, -2.2D-16, -8.9D-16, r^2= 2.5D+00 33893 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33894 ----- ------------ --------------- ----- ------------ --------------- 33895 11 0.911257 1 Ar px 8 -0.804505 1 Ar px 33896 13 0.762747 1 Ar pz 10 -0.673393 1 Ar pz 33897 5 0.224721 1 Ar px 12 0.225078 1 Ar py 33898 9 -0.198710 1 Ar py 7 0.188097 1 Ar pz 33899 33900 Vector 12 Occ=0.000000D+00 E= 3.921114D-01 33901 MO Center= -9.4D-18, -2.9D-17, -2.5D-17, r^2= 2.5D+00 33902 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33903 ----- ------------ --------------- ----- ------------ --------------- 33904 12 1.184705 1 Ar py 9 -1.045918 1 Ar py 33905 6 0.292154 1 Ar py 11 -0.232817 1 Ar px 33906 8 0.205543 1 Ar px 33907 33908 Vector 13 Occ=0.000000D+00 E= 4.841922D-01 33909 MO Center= 1.1D-15, 1.3D-16, 5.6D-16, r^2= 1.7D+00 33910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33911 ----- ------------ --------------- ----- ------------ --------------- 33912 4 1.959113 1 Ar s 3 -1.326734 1 Ar s 33913 14 -0.258173 1 Ar dxx 17 -0.258173 1 Ar dyy 33914 19 -0.258173 1 Ar dzz 33915 33916 Vector 14 Occ=0.000000D+00 E= 8.549981D-01 33917 MO Center= 1.5D-16, 1.1D-18, 9.0D-17, r^2= 5.8D-01 33918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33919 ----- ------------ --------------- ----- ------------ --------------- 33920 19 0.962858 1 Ar dzz 14 -0.698860 1 Ar dxx 33921 17 -0.263997 1 Ar dyy 33922 33923 Vector 15 Occ=0.000000D+00 E= 8.549981D-01 33924 MO Center= 8.9D-17, -8.9D-17, 1.6D-17, r^2= 5.8D-01 33925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33926 ----- ------------ --------------- ----- ------------ --------------- 33927 17 0.952282 1 Ar dyy 14 -0.705007 1 Ar dxx 33928 19 -0.247275 1 Ar dzz 16 0.230940 1 Ar dxz 33929 33930 Vector 16 Occ=0.000000D+00 E= 8.549981D-01 33931 MO Center= -1.1D-16, 5.2D-17, 3.0D-17, r^2= 5.8D-01 33932 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33933 ----- ------------ --------------- ----- ------------ --------------- 33934 15 1.379065 1 Ar dxy 18 -1.001975 1 Ar dyz 33935 16 -0.234961 1 Ar dxz 33936 33937 Vector 17 Occ=0.000000D+00 E= 8.549981D-01 33938 MO Center= 1.1D-16, -1.2D-16, 7.5D-17, r^2= 5.8D-01 33939 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33940 ----- ------------ --------------- ----- ------------ --------------- 33941 18 -1.145202 1 Ar dyz 16 1.114848 1 Ar dxz 33942 15 -0.628989 1 Ar dxy 33943 33944 Vector 18 Occ=0.000000D+00 E= 8.549981D-01 33945 MO Center= 4.4D-17, 4.2D-17, -1.5D-16, r^2= 5.8D-01 33946 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33947 ----- ------------ --------------- ----- ------------ --------------- 33948 16 1.283668 1 Ar dxz 15 0.817995 1 Ar dxy 33949 18 0.820080 1 Ar dyz 33950 33951 Vector 19 Occ=0.000000D+00 E= 4.153334D+00 33952 MO Center= 2.1D-18, 6.2D-17, 9.5D-18, r^2= 6.5D-01 33953 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33954 ----- ------------ --------------- ----- ------------ --------------- 33955 3 3.828478 1 Ar s 14 -2.024625 1 Ar dxx 33956 17 -2.024625 1 Ar dyy 19 -2.024625 1 Ar dzz 33957 4 0.913499 1 Ar s 2 0.673742 1 Ar s 33958 1 -0.194994 1 Ar s 33959 33960 ----------------------- 33961 Performance information 33962 ----------------------- 33963 33964 Timer overhead = 4.00D-07 seconds/call 33965 33966 Nr. of calls CPU time (s) Wall time (s) GFlops 33967 --------------- ------------------- ------------------------------ ------------------- 33968Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 33969dft: 1-e 5 5 5 0.0 0.0 0.0 2.27E-4 2.29E-4 2.30E-4 4.60E-5 0.0 0.0 0.0 33970dft: gues 1 1 1 3.20E-2 3.30E-2 3.40E-2 3.38E-2 3.39E-2 3.39E-2 3.39E-2 0.0 0.0 0.0 33971dft: xc 5 5 5 0.12 0.12 0.12 0.12 0.12 0.12 2.47E-2 0.0 0.0 0.0 33972dft:xcrho 35 47 55 1.40E-2 1.47E-2 1.50E-2 1.41E-2 1.47E-2 1.53E-2 2.78E-4 0.0 0.0 0.0 33973dft:tabcd 35 47 55 2.00E-2 2.10E-2 2.30E-2 1.97E-2 2.03E-2 2.08E-2 3.78E-4 0.0 0.0 0.0 33974dft:ebf 35 47 55 1.70E-2 2.10E-2 2.50E-2 1.68E-2 1.86E-2 2.16E-2 3.92E-4 0.0 0.0 0.0 33975dft:excf 35 47 55 9.00E-3 9.25E-3 1.00E-2 9.39E-3 9.99E-3 1.05E-2 1.92E-4 0.0 0.0 0.0 33976dft:diag 6 6 6 0.0 0.0 0.0 4.01E-4 4.03E-4 4.04E-4 6.74E-5 0.0 0.0 0.0 33977dft:vcoul 5 5 5 0.0 0.0 0.0 3.46E-5 3.74E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 33978dft:bld12 5 5 5 0.0 0.0 0.0 4.99E-4 5.00E-4 5.01E-4 1.00E-4 0.0 0.0 0.0 33979dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.76E-3 1.76E-3 1.76E-3 3.52E-4 0.0 0.0 0.0 33980dft:fockb 5 5 5 0.12 0.12 0.12 0.12 0.12 0.12 2.48E-2 0.0 0.0 0.0 33981dft:dgemm 41 41 41 0.0 0.0 0.0 1.09E-3 1.13E-3 1.15E-3 2.80E-5 0.0 0.0 0.0 33982dft:scfen 1 1 1 3.00E-3 4.25E-3 5.00E-3 4.70E-3 4.70E-3 4.70E-3 4.70E-3 0.0 0.0 0.0 33983dft:scf 1 1 1 0.16 0.16 0.16 0.17 0.17 0.17 0.17 0.0 0.0 0.0 33984dft:total 1 1 1 0.17 0.18 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 33985 33986 The average no. of pstat calls per process was 2.69D+02 33987 with a timing overhead of 1.08D-04s 33988 33989 33990 Task times cpu: 0.2s wall: 0.2s 33991 33992 33993 NWChem Input Module 33994 ------------------- 33995 33996 33997 33998 NWChem DFT Module 33999 ----------------- 34000 34001 34002 34003 34004 Summary of "ao basis" -> "ao basis" (cartesian) 34005 ------------------------------------------------------------------------------ 34006 Tag Description Shells Functions and Types 34007 ---------------- ------------------------------ ------ --------------------- 34008 Ar user specified 8 19 4s3p1d 34009 34010 34011 Caching 1-el integrals 34012 34013 General Information 34014 ------------------- 34015 SCF calculation type: DFT 34016 Wavefunction type: closed shell. 34017 No. of atoms : 1 34018 No. of electrons : 18 34019 Alpha electrons : 9 34020 Beta electrons : 9 34021 Charge : 0 34022 Spin multiplicity: 1 34023 Use of symmetry is: off; symmetry adaption is: off 34024 Maximum number of iterations: 30 34025 AO basis - number of functions: 19 34026 number of shells: 8 34027 Convergence on energy requested: 1.00D-06 34028 Convergence on density requested: 1.00D-05 34029 Convergence on gradient requested: 5.00D-04 34030 34031 XC Information 34032 -------------- 34033 Slater Exchange Functional 1.000 local 34034 VWN V Correlation Functional 1.000 local 34035 34036 Grid Information 34037 ---------------- 34038 Grid used for XC integration: medium 34039 Radial quadrature: Mura-Knowles 34040 Angular quadrature: Lebedev. 34041 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 34042 --- ---------- --------- --------- --------- 34043 Ar 1.00 88 4.0 590 34044 Grid pruning is: on 34045 Number of quadrature shells: 88 34046 Spatial weights used: Erf1 34047 34048 Convergence Information 34049 ----------------------- 34050 Convergence aids based upon iterative change in 34051 total energy or number of iterations. 34052 Levelshifting, if invoked, occurs when the 34053 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 34054 DIIS, if invoked, will attempt to extrapolate 34055 using up to (NFOCK): 10 stored Fock matrices. 34056 34057 Damping( 0%) Levelshifting(0.5) DIIS 34058 --------------- ------------------- --------------- 34059 dE on: start ASAP start 34060 dE off: 2 iters 30 iters 30 iters 34061 34062 34063 Screening Tolerance Information 34064 ------------------------------- 34065 Density screening/tol_rho: 1.00D-10 34066 AO Gaussian exp screening on grid/accAOfunc: 14 34067 CD Gaussian exp screening on grid/accCDfunc: 20 34068 XC Gaussian exp screening on grid/accXCfunc: 20 34069 Schwarz screening/accCoul: 1.00D-08 34070 34071 ================================== 34072 === Current Density Functional === 34073 ================================== 34074 34075 1.00000000 KT2 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) 34076 34077 Superposition of Atomic Density Guess 34078 ------------------------------------- 34079 34080 Sum of atomic energies: -526.71772032 34081 34082 Non-variational initial energy 34083 ------------------------------ 34084 34085 Total energy = -526.717720 34086 1-e energy = -727.986939 34087 2-e energy = 201.269218 34088 HOMO = -0.592639 34089 LUMO = 0.610043 34090 34091 Time after variat. SCF: 20.6 34092 Time prior to 1st pass: 20.6 34093 34094 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 34095 Record size in doubles = 12289 No. of grid_pts per rec = 3070 34096 Max. records in memory = 6 Max. recs in file = 253312716 34097 34098 34099 Memory utilization after 1st SCF pass: 34100 Heap Space remaining (MW): 13.03 13031073 34101 Stack Space remaining (MW): 13.11 13107002 34102 34103 convergence iter energy DeltaE RMS-Dens Diis-err time 34104 ---------------- ----- ----------------- --------- --------- --------- ------ 34105 d= 0,ls=0.0,diis 1 -531.1023505889 -5.31D+02 1.04D-02 5.82D-02 20.6 34106 d= 0,ls=0.0,diis 2 -531.1031446809 -7.94D-04 6.09D-03 5.75D-03 20.6 34107 d= 0,ls=0.0,diis 3 -531.1036632898 -5.19D-04 2.12D-03 1.60D-03 20.6 34108 d= 0,ls=0.0,diis 4 -531.1038713678 -2.08D-04 1.74D-05 9.45D-08 20.7 34109 d= 0,ls=0.0,diis 5 -531.1038713821 -1.44D-08 3.19D-07 3.78D-11 20.7 34110 34111 34112 Total DFT energy = -531.103871382149 34113 One electron energy = -728.601856302294 34114 Coulomb energy = 232.034971259791 34115 Exchange-Corr. energy = -34.536986339645 34116 Nuclear repulsion energy = 0.000000000000 34117 34118 Numeric. integr. density = 18.000000112005 34119 34120 Total iterative time = 0.1s 34121 34122 34123 34124 DFT Final Molecular Orbital Analysis 34125 ------------------------------------ 34126 34127 Vector 1 Occ=2.000000D+00 E=-1.151430D+02 34128 MO Center= 7.8D-19, 2.2D-18, -2.3D-18, r^2= 2.8D-03 34129 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34130 ----- ------------ --------------- ----- ------------ --------------- 34131 1 0.997157 1 Ar s 34132 34133 Vector 2 Occ=2.000000D+00 E=-1.102597D+01 34134 MO Center= 3.1D-17, 2.2D-18, 8.8D-18, r^2= 5.7D-02 34135 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34136 ----- ------------ --------------- ----- ------------ --------------- 34137 2 1.053076 1 Ar s 1 -0.311633 1 Ar s 34138 34139 Vector 3 Occ=2.000000D+00 E=-8.598352D+00 34140 MO Center= 1.1D-17, -8.2D-19, -3.2D-17, r^2= 4.9D-02 34141 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34142 ----- ------------ --------------- ----- ------------ --------------- 34143 6 0.679349 1 Ar py 7 -0.521826 1 Ar pz 34144 5 0.512034 1 Ar px 34145 34146 Vector 4 Occ=2.000000D+00 E=-8.598352D+00 34147 MO Center= 2.8D-17, -7.2D-18, -3.6D-17, r^2= 4.9D-02 34148 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34149 ----- ------------ --------------- ----- ------------ --------------- 34150 7 0.781538 1 Ar pz 5 0.603323 1 Ar px 34151 34152 Vector 5 Occ=2.000000D+00 E=-8.598352D+00 34153 MO Center= -7.3D-19, -5.0D-18, 4.9D-18, r^2= 4.9D-02 34154 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34155 ----- ------------ --------------- ----- ------------ --------------- 34156 6 0.716439 1 Ar py 5 -0.608127 1 Ar px 34157 7 0.335995 1 Ar pz 34158 34159 Vector 6 Occ=2.000000D+00 E=-8.952758D-01 34160 MO Center= -2.3D-17, -7.7D-17, -4.5D-17, r^2= 6.4D-01 34161 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34162 ----- ------------ --------------- ----- ------------ --------------- 34163 3 0.665086 1 Ar s 4 0.440713 1 Ar s 34164 2 0.394135 1 Ar s 34165 34166 Vector 7 Occ=2.000000D+00 E=-3.813754D-01 34167 MO Center= -2.1D-17, 1.5D-16, -4.4D-17, r^2= 9.3D-01 34168 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34169 ----- ------------ --------------- ----- ------------ --------------- 34170 9 0.764821 1 Ar py 12 0.308816 1 Ar py 34171 6 -0.295041 1 Ar py 10 -0.287488 1 Ar pz 34172 34173 Vector 8 Occ=2.000000D+00 E=-3.813754D-01 34174 MO Center= 2.2D-17, 2.0D-18, 8.0D-17, r^2= 9.3D-01 34175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34176 ----- ------------ --------------- ----- ------------ --------------- 34177 10 0.740356 1 Ar pz 13 0.298937 1 Ar pz 34178 9 0.289154 1 Ar py 7 -0.285603 1 Ar pz 34179 8 0.194153 1 Ar px 34180 34181 Vector 9 Occ=2.000000D+00 E=-3.813754D-01 34182 MO Center= -4.8D-18, -1.0D-16, -6.4D-18, r^2= 9.3D-01 34183 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34184 ----- ------------ --------------- ----- ------------ --------------- 34185 8 0.793666 1 Ar px 11 0.320463 1 Ar px 34186 5 -0.306168 1 Ar px 10 -0.196612 1 Ar pz 34187 34188 Vector 10 Occ=0.000000D+00 E= 3.935588D-01 34189 MO Center= -3.8D-17, 2.9D-16, 2.1D-16, r^2= 2.5D+00 34190 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34191 ----- ------------ --------------- ----- ------------ --------------- 34192 12 0.907007 1 Ar py 13 0.804530 1 Ar pz 34193 9 -0.793419 1 Ar py 10 -0.703775 1 Ar pz 34194 6 0.219756 1 Ar py 7 0.194927 1 Ar pz 34195 34196 Vector 11 Occ=0.000000D+00 E= 3.935588D-01 34197 MO Center= -1.9D-17, -2.2D-16, 1.8D-16, r^2= 2.5D+00 34198 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34199 ----- ------------ --------------- ----- ------------ --------------- 34200 13 0.903914 1 Ar pz 12 -0.800635 1 Ar py 34201 10 -0.790713 1 Ar pz 9 0.700368 1 Ar py 34202 7 0.219007 1 Ar pz 6 -0.193984 1 Ar py 34203 34204 Vector 12 Occ=0.000000D+00 E= 3.935588D-01 34205 MO Center= 5.2D-17, -1.9D-17, 1.7D-18, r^2= 2.5D+00 34206 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34207 ----- ------------ --------------- ----- ------------ --------------- 34208 11 1.207471 1 Ar px 8 -1.056254 1 Ar px 34209 5 0.292555 1 Ar px 34210 34211 Vector 13 Occ=0.000000D+00 E= 4.863121D-01 34212 MO Center= -1.9D-16, -1.2D-16, -4.6D-16, r^2= 1.7D+00 34213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34214 ----- ------------ --------------- ----- ------------ --------------- 34215 4 1.958980 1 Ar s 3 -1.332846 1 Ar s 34216 14 -0.253298 1 Ar dxx 17 -0.253298 1 Ar dyy 34217 19 -0.253298 1 Ar dzz 34218 34219 Vector 14 Occ=0.000000D+00 E= 8.551777D-01 34220 MO Center= -4.5D-17, 1.0D-16, 1.5D-16, r^2= 5.8D-01 34221 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34222 ----- ------------ --------------- ----- ------------ --------------- 34223 19 0.981093 1 Ar dzz 17 -0.641146 1 Ar dyy 34224 14 -0.339947 1 Ar dxx 34225 34226 Vector 15 Occ=0.000000D+00 E= 8.551777D-01 34227 MO Center= 1.6D-17, -2.8D-17, -2.1D-17, r^2= 5.8D-01 34228 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34229 ----- ------------ --------------- ----- ------------ --------------- 34230 14 0.934183 1 Ar dxx 17 -0.767288 1 Ar dyy 34231 19 -0.166895 1 Ar dzz 34232 34233 Vector 16 Occ=0.000000D+00 E= 8.551777D-01 34234 MO Center= -1.5D-16, -3.0D-17, 1.4D-17, r^2= 5.8D-01 34235 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34236 ----- ------------ --------------- ----- ------------ --------------- 34237 15 1.611818 1 Ar dxy 16 0.616578 1 Ar dxz 34238 34239 Vector 17 Occ=0.000000D+00 E= 8.551777D-01 34240 MO Center= 1.1D-16, 6.2D-17, -1.3D-16, r^2= 5.8D-01 34241 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34242 ----- ------------ --------------- ----- ------------ --------------- 34243 16 1.595177 1 Ar dxz 15 -0.582387 1 Ar dxy 34244 18 0.310603 1 Ar dyz 34245 34246 Vector 18 Occ=0.000000D+00 E= 8.551777D-01 34247 MO Center= -4.1D-17, 3.8D-17, -7.1D-18, r^2= 5.8D-01 34248 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34249 ----- ------------ --------------- ----- ------------ --------------- 34250 18 1.692928 1 Ar dyz 15 0.242775 1 Ar dxy 34251 16 -0.227712 1 Ar dxz 34252 34253 Vector 19 Occ=0.000000D+00 E= 4.136227D+00 34254 MO Center= -3.0D-17, -4.3D-17, -4.2D-17, r^2= 6.5D-01 34255 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34256 ----- ------------ --------------- ----- ------------ --------------- 34257 3 3.823778 1 Ar s 14 -2.025200 1 Ar dxx 34258 17 -2.025200 1 Ar dyy 19 -2.025200 1 Ar dzz 34259 4 0.917274 1 Ar s 2 0.670722 1 Ar s 34260 1 -0.193665 1 Ar s 34261 34262 ----------------------- 34263 Performance information 34264 ----------------------- 34265 34266 Timer overhead = 4.00D-07 seconds/call 34267 34268 Nr. of calls CPU time (s) Wall time (s) GFlops 34269 --------------- ------------------- ------------------------------ ------------------- 34270Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 34271dft: 1-e 5 5 5 0.0 0.0 0.0 2.28E-4 2.29E-4 2.30E-4 4.60E-5 0.0 0.0 0.0 34272dft: gues 1 1 1 3.30E-2 3.32E-2 3.40E-2 3.37E-2 3.37E-2 3.38E-2 3.38E-2 0.0 0.0 0.0 34273dft: xc 5 5 5 0.12 0.12 0.12 0.12 0.12 0.12 2.48E-2 0.0 0.0 0.0 34274dft:xcrho 40 47 55 1.30E-2 1.45E-2 1.60E-2 1.41E-2 1.47E-2 1.52E-2 2.76E-4 0.0 0.0 0.0 34275dft:tabcd 40 47 55 2.00E-2 2.17E-2 2.60E-2 1.97E-2 2.02E-2 2.13E-2 3.88E-4 0.0 0.0 0.0 34276dft:ebf 40 47 55 1.70E-2 1.95E-2 2.30E-2 1.68E-2 1.87E-2 2.16E-2 3.94E-4 0.0 0.0 0.0 34277dft:excf 40 47 55 7.00E-3 9.25E-3 1.20E-2 9.48E-3 9.98E-3 1.05E-2 1.90E-4 0.0 0.0 0.0 34278dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 4.05E-4 4.06E-4 4.07E-4 6.79E-5 0.0 0.0 0.0 34279dft:vcoul 5 5 5 0.0 0.0 0.0 3.65E-5 3.84E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 34280dft:bld12 5 5 5 0.0 0.0 0.0 5.01E-4 5.01E-4 5.01E-4 1.00E-4 0.0 0.0 0.0 34281dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 1.77E-3 1.77E-3 1.78E-3 3.55E-4 0.0 0.0 0.0 34282dft:fockb 5 5 5 0.12 0.12 0.12 0.12 0.12 0.12 2.49E-2 0.0 0.0 0.0 34283dft:dgemm 41 41 41 0.0 0.0 0.0 1.10E-3 1.14E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 34284dft:scfen 1 1 1 3.00E-3 4.50E-3 5.00E-3 4.60E-3 4.61E-3 4.61E-3 4.61E-3 0.0 0.0 0.0 34285dft:scf 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 34286dft:total 1 1 1 0.17 0.18 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 34287 34288 The average no. of pstat calls per process was 2.69D+02 34289 with a timing overhead of 1.08D-04s 34290 34291 34292 Task times cpu: 0.2s wall: 0.2s 34293 34294 34295 NWChem Input Module 34296 ------------------- 34297 34298 34299 34300 NWChem DFT Module 34301 ----------------- 34302 34303 34304 34305 34306 Summary of "ao basis" -> "ao basis" (cartesian) 34307 ------------------------------------------------------------------------------ 34308 Tag Description Shells Functions and Types 34309 ---------------- ------------------------------ ------ --------------------- 34310 Ar user specified 8 19 4s3p1d 34311 34312 34313 Caching 1-el integrals 34314 34315 General Information 34316 ------------------- 34317 SCF calculation type: DFT 34318 Wavefunction type: closed shell. 34319 No. of atoms : 1 34320 No. of electrons : 18 34321 Alpha electrons : 9 34322 Beta electrons : 9 34323 Charge : 0 34324 Spin multiplicity: 1 34325 Use of symmetry is: off; symmetry adaption is: off 34326 Maximum number of iterations: 30 34327 AO basis - number of functions: 19 34328 number of shells: 8 34329 Convergence on energy requested: 1.00D-06 34330 Convergence on density requested: 1.00D-05 34331 Convergence on gradient requested: 5.00D-04 34332 34333 XC Information 34334 -------------- 34335 Slater Exchange Functional 1.000 local 34336 VWN V Correlation Functional 1.000 local 34337 34338 Grid Information 34339 ---------------- 34340 Grid used for XC integration: medium 34341 Radial quadrature: Mura-Knowles 34342 Angular quadrature: Lebedev. 34343 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 34344 --- ---------- --------- --------- --------- 34345 Ar 1.00 88 4.0 590 34346 Grid pruning is: on 34347 Number of quadrature shells: 88 34348 Spatial weights used: Erf1 34349 34350 Convergence Information 34351 ----------------------- 34352 Convergence aids based upon iterative change in 34353 total energy or number of iterations. 34354 Levelshifting, if invoked, occurs when the 34355 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 34356 DIIS, if invoked, will attempt to extrapolate 34357 using up to (NFOCK): 10 stored Fock matrices. 34358 34359 Damping( 0%) Levelshifting(0.5) DIIS 34360 --------------- ------------------- --------------- 34361 dE on: start ASAP start 34362 dE off: 2 iters 30 iters 30 iters 34363 34364 34365 Screening Tolerance Information 34366 ------------------------------- 34367 Density screening/tol_rho: 1.00D-10 34368 AO Gaussian exp screening on grid/accAOfunc: 14 34369 CD Gaussian exp screening on grid/accCDfunc: 20 34370 XC Gaussian exp screening on grid/accXCfunc: 20 34371 Schwarz screening/accCoul: 1.00D-08 34372 34373 ================================== 34374 === Current Density Functional === 34375 ================================== 34376 34377 0.28000000 Hartree-Fock Exchange 34378 1.00000000 M05 (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 34379 34380 Superposition of Atomic Density Guess 34381 ------------------------------------- 34382 34383 Sum of atomic energies: -526.71772032 34384 34385 Non-variational initial energy 34386 ------------------------------ 34387 34388 Total energy = -526.717720 34389 1-e energy = -727.986939 34390 2-e energy = 201.269218 34391 HOMO = -0.592639 34392 LUMO = 0.610043 34393 34394 Time after variat. SCF: 20.7 34395 Time prior to 1st pass: 20.7 34396 34397 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 34398 Record size in doubles = 12289 No. of grid_pts per rec = 3070 34399 Max. records in memory = 6 Max. recs in file = 253312716 34400 34401 34402 Memory utilization after 1st SCF pass: 34403 Heap Space remaining (MW): 13.03 13031073 34404 Stack Space remaining (MW): 13.11 13107002 34405 34406 convergence iter energy DeltaE RMS-Dens Diis-err time 34407 ---------------- ----- ----------------- --------- --------- --------- ------ 34408 d= 0,ls=0.0,diis 1 -527.4844631768 -5.27D+02 6.64D-03 7.26D-02 20.8 34409 d= 0,ls=0.0,diis 2 -527.4863953715 -1.93D-03 3.53D-03 1.64D-03 20.8 34410 d= 0,ls=0.0,diis 3 -527.4865535523 -1.58D-04 1.30D-03 6.53D-04 20.8 34411 d= 0,ls=0.0,diis 4 -527.4866344876 -8.09D-05 1.24D-05 5.53D-08 20.9 34412 d= 0,ls=0.0,diis 5 -527.4866344945 -6.90D-09 3.37D-07 2.89D-11 20.9 34413 34414 34415 Total DFT energy = -527.486634494458 34416 One electron energy = -728.375499751579 34417 Coulomb energy = 231.773118599856 34418 Exchange-Corr. energy = -30.884253342734 34419 Nuclear repulsion energy = 0.000000000000 34420 34421 Numeric. integr. density = 18.000000110857 34422 34423 Total iterative time = 0.2s 34424 34425 34426 34427 DFT Final Molecular Orbital Analysis 34428 ------------------------------------ 34429 34430 Vector 1 Occ=2.000000D+00 E=-1.151825D+02 34431 MO Center= 3.1D-19, -1.2D-18, -1.4D-18, r^2= 2.8D-03 34432 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34433 ----- ------------ --------------- ----- ------------ --------------- 34434 1 0.996454 1 Ar s 34435 34436 Vector 2 Occ=2.000000D+00 E=-1.123715D+01 34437 MO Center= 2.7D-16, 2.4D-16, 3.2D-16, r^2= 5.7D-02 34438 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34439 ----- ------------ --------------- ----- ------------ --------------- 34440 2 1.048014 1 Ar s 1 -0.311665 1 Ar s 34441 34442 Vector 3 Occ=2.000000D+00 E=-8.727550D+00 34443 MO Center= -1.9D-16, -2.5D-16, -2.9D-16, r^2= 5.0D-02 34444 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34445 ----- ------------ --------------- ----- ------------ --------------- 34446 7 0.661569 1 Ar pz 6 0.595167 1 Ar py 34447 5 0.446917 1 Ar px 34448 34449 Vector 4 Occ=2.000000D+00 E=-8.727550D+00 34450 MO Center= -1.3D-17, 2.4D-17, 3.5D-17, r^2= 5.0D-02 34451 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34452 ----- ------------ --------------- ----- ------------ --------------- 34453 5 0.866170 1 Ar px 7 -0.476131 1 Ar pz 34454 34455 Vector 5 Occ=2.000000D+00 E=-8.727550D+00 34456 MO Center= 4.4D-18, 3.4D-17, -3.8D-17, r^2= 5.0D-02 34457 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34458 ----- ------------ --------------- ----- ------------ --------------- 34459 6 0.789131 1 Ar py 7 -0.572065 1 Ar pz 34460 5 -0.204074 1 Ar px 34461 34462 Vector 6 Occ=2.000000D+00 E=-9.927978D-01 34463 MO Center= 3.8D-16, 4.2D-16, 4.8D-16, r^2= 6.5D-01 34464 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34465 ----- ------------ --------------- ----- ------------ --------------- 34466 3 0.642456 1 Ar s 4 0.444063 1 Ar s 34467 2 0.394769 1 Ar s 34468 34469 Vector 7 Occ=2.000000D+00 E=-4.376351D-01 34470 MO Center= -3.0D-16, -1.7D-16, -1.5D-16, r^2= 9.2D-01 34471 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34472 ----- ------------ --------------- ----- ------------ --------------- 34473 8 0.717746 1 Ar px 9 0.289184 1 Ar py 34474 11 0.287801 1 Ar px 5 -0.280066 1 Ar px 34475 10 0.270240 1 Ar pz 34476 34477 Vector 8 Occ=2.000000D+00 E=-4.376351D-01 34478 MO Center= 1.9D-16, 1.6D-16, -5.4D-17, r^2= 9.2D-01 34479 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34480 ----- ------------ --------------- ----- ------------ --------------- 34481 10 0.748527 1 Ar pz 13 0.300143 1 Ar pz 34482 7 -0.292077 1 Ar pz 9 -0.290453 1 Ar py 34483 8 -0.164805 1 Ar px 34484 34485 Vector 9 Occ=2.000000D+00 E=-4.376351D-01 34486 MO Center= 2.1D-16, -3.6D-16, -1.0D-16, r^2= 9.2D-01 34487 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34488 ----- ------------ --------------- ----- ------------ --------------- 34489 9 0.709808 1 Ar py 8 -0.359856 1 Ar px 34490 12 0.284618 1 Ar py 6 -0.276968 1 Ar py 34491 10 0.196198 1 Ar pz 34492 34493 Vector 10 Occ=0.000000D+00 E= 4.504696D-01 34494 MO Center= -1.4D-15, 4.6D-17, 2.9D-16, r^2= 2.5D+00 34495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34496 ----- ------------ --------------- ----- ------------ --------------- 34497 11 1.203402 1 Ar px 8 -1.051122 1 Ar px 34498 5 0.294306 1 Ar px 34499 34500 Vector 11 Occ=0.000000D+00 E= 4.504696D-01 34501 MO Center= -1.1D-16, -1.5D-15, 7.8D-16, r^2= 2.5D+00 34502 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34503 ----- ------------ --------------- ----- ------------ --------------- 34504 12 1.129731 1 Ar py 9 -0.986774 1 Ar py 34505 13 -0.440470 1 Ar pz 10 0.384732 1 Ar pz 34506 6 0.276289 1 Ar py 34507 34508 Vector 12 Occ=0.000000D+00 E= 4.504696D-01 34509 MO Center= -1.8D-16, -4.7D-16, -9.6D-16, r^2= 2.5D+00 34510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34511 ----- ------------ --------------- ----- ------------ --------------- 34512 13 1.122809 1 Ar pz 10 -0.980727 1 Ar pz 34513 12 0.433954 1 Ar py 9 -0.379041 1 Ar py 34514 7 0.274596 1 Ar pz 34515 34516 Vector 13 Occ=0.000000D+00 E= 5.606623D-01 34517 MO Center= 1.5D-15, 1.9D-15, 3.0D-16, r^2= 1.7D+00 34518 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34519 ----- ------------ --------------- ----- ------------ --------------- 34520 4 1.962886 1 Ar s 3 -1.311860 1 Ar s 34521 14 -0.265748 1 Ar dxx 17 -0.265748 1 Ar dyy 34522 19 -0.265748 1 Ar dzz 34523 34524 Vector 14 Occ=0.000000D+00 E= 9.283911D-01 34525 MO Center= 1.5D-16, -3.5D-17, -4.2D-16, r^2= 5.8D-01 34526 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34527 ----- ------------ --------------- ----- ------------ --------------- 34528 16 1.593099 1 Ar dxz 18 -0.648169 1 Ar dyz 34529 15 -0.200652 1 Ar dxy 34530 34531 Vector 15 Occ=0.000000D+00 E= 9.283911D-01 34532 MO Center= -2.9D-17, -1.0D-16, -9.7D-17, r^2= 5.8D-01 34533 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34534 ----- ------------ --------------- ----- ------------ --------------- 34535 17 0.968544 1 Ar dyy 19 -0.602927 1 Ar dzz 34536 14 -0.365616 1 Ar dxx 18 0.310959 1 Ar dyz 34537 16 0.158233 1 Ar dxz 34538 34539 Vector 16 Occ=0.000000D+00 E= 9.283911D-01 34540 MO Center= 8.8D-17, 4.7D-19, 2.9D-17, r^2= 5.8D-01 34541 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34542 ----- ------------ --------------- ----- ------------ --------------- 34543 14 0.916285 1 Ar dxx 19 -0.795119 1 Ar dzz 34544 18 -0.151696 1 Ar dyz 34545 34546 Vector 17 Occ=0.000000D+00 E= 9.283911D-01 34547 MO Center= -1.5D-17, 1.4D-16, -4.9D-17, r^2= 5.8D-01 34548 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34549 ----- ------------ --------------- ----- ------------ --------------- 34550 18 1.567828 1 Ar dyz 16 0.614743 1 Ar dxz 34551 17 -0.214026 1 Ar dyy 14 0.163293 1 Ar dxx 34552 34553 Vector 18 Occ=0.000000D+00 E= 9.283911D-01 34554 MO Center= -5.5D-17, -6.2D-17, -1.7D-17, r^2= 5.8D-01 34555 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34556 ----- ------------ --------------- ----- ------------ --------------- 34557 15 1.713893 1 Ar dxy 16 0.236058 1 Ar dxz 34558 34559 Vector 19 Occ=0.000000D+00 E= 4.217586D+00 34560 MO Center= -7.7D-17, -2.5D-17, -1.3D-17, r^2= 6.4D-01 34561 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34562 ----- ------------ --------------- ----- ------------ --------------- 34563 3 3.835160 1 Ar s 14 -2.023683 1 Ar dxx 34564 17 -2.023683 1 Ar dyy 19 -2.023683 1 Ar dzz 34565 4 0.907267 1 Ar s 2 0.678198 1 Ar s 34566 1 -0.197006 1 Ar s 34567 34568 ----------------------- 34569 Performance information 34570 ----------------------- 34571 34572 Timer overhead = 5.00D-07 seconds/call 34573 34574 Nr. of calls CPU time (s) Wall time (s) GFlops 34575 --------------- ------------------- ------------------------------ ------------------- 34576Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 34577dft: 1-e 5 5 5 0.0 0.0 0.0 2.28E-4 2.32E-4 2.33E-4 4.66E-5 0.0 0.0 0.0 34578dft: gues 1 1 1 3.00E-2 3.20E-2 3.40E-2 3.39E-2 3.39E-2 3.39E-2 3.39E-2 0.0 0.0 0.0 34579dft: xc 5 5 5 0.18 0.18 0.18 0.18 0.18 0.18 3.65E-2 0.0 0.0 0.0 34580dft:xcrho 35 47 60 3.50E-2 3.62E-2 3.70E-2 3.41E-2 3.47E-2 3.54E-2 5.90E-4 0.0 0.0 0.0 34581dft:tabcd 35 47 60 2.10E-2 2.25E-2 2.50E-2 2.13E-2 2.26E-2 2.38E-2 3.97E-4 0.0 0.0 0.0 34582dft:ebf 35 47 60 1.30E-2 1.72E-2 2.60E-2 1.69E-2 1.90E-2 2.37E-2 3.96E-4 0.0 0.0 0.0 34583dft:excf 35 47 60 2.50E-2 2.75E-2 3.10E-2 2.78E-2 2.86E-2 3.01E-2 5.01E-4 0.0 0.0 0.0 34584dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 4.07E-4 4.08E-4 4.10E-4 6.83E-5 0.0 0.0 0.0 34585dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.65E-5 3.86E-5 7.72E-6 0.0 0.0 0.0 34586dft:bld12 5 5 5 0.0 0.0 0.0 5.03E-4 5.03E-4 5.03E-4 1.01E-4 0.0 0.0 0.0 34587dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.78E-3 1.78E-3 1.78E-3 3.56E-4 0.0 0.0 0.0 34588dft:fockb 5 5 5 0.18 0.18 0.18 0.18 0.18 0.18 3.66E-2 0.0 0.0 0.0 34589dft:dgemm 41 41 41 0.0 0.0 0.0 1.10E-3 1.14E-3 1.15E-3 2.80E-5 0.0 0.0 0.0 34590dft:scfen 1 1 1 1.00E-3 4.00E-3 5.00E-3 4.69E-3 4.69E-3 4.69E-3 4.69E-3 0.0 0.0 0.0 34591dft:scf 1 1 1 0.22 0.22 0.22 0.23 0.23 0.23 0.23 0.0 0.0 0.0 34592dft:total 1 1 1 0.23 0.23 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 34593 34594 The average no. of pstat calls per process was 2.69D+02 34595 with a timing overhead of 1.34D-04s 34596 34597 34598 Task times cpu: 0.2s wall: 0.2s 34599 34600 34601 NWChem Input Module 34602 ------------------- 34603 34604 34605 34606 NWChem DFT Module 34607 ----------------- 34608 34609 34610 34611 34612 Summary of "ao basis" -> "ao basis" (cartesian) 34613 ------------------------------------------------------------------------------ 34614 Tag Description Shells Functions and Types 34615 ---------------- ------------------------------ ------ --------------------- 34616 Ar user specified 8 19 4s3p1d 34617 34618 34619 Caching 1-el integrals 34620 34621 General Information 34622 ------------------- 34623 SCF calculation type: DFT 34624 Wavefunction type: closed shell. 34625 No. of atoms : 1 34626 No. of electrons : 18 34627 Alpha electrons : 9 34628 Beta electrons : 9 34629 Charge : 0 34630 Spin multiplicity: 1 34631 Use of symmetry is: off; symmetry adaption is: off 34632 Maximum number of iterations: 30 34633 AO basis - number of functions: 19 34634 number of shells: 8 34635 Convergence on energy requested: 1.00D-06 34636 Convergence on density requested: 1.00D-05 34637 Convergence on gradient requested: 5.00D-04 34638 34639 XC Information 34640 -------------- 34641 Slater Exchange Functional 1.000 local 34642 VWN V Correlation Functional 1.000 local 34643 34644 Grid Information 34645 ---------------- 34646 Grid used for XC integration: medium 34647 Radial quadrature: Mura-Knowles 34648 Angular quadrature: Lebedev. 34649 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 34650 --- ---------- --------- --------- --------- 34651 Ar 1.00 88 4.0 590 34652 Grid pruning is: on 34653 Number of quadrature shells: 88 34654 Spatial weights used: Erf1 34655 34656 Convergence Information 34657 ----------------------- 34658 Convergence aids based upon iterative change in 34659 total energy or number of iterations. 34660 Levelshifting, if invoked, occurs when the 34661 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 34662 DIIS, if invoked, will attempt to extrapolate 34663 using up to (NFOCK): 10 stored Fock matrices. 34664 34665 Damping( 0%) Levelshifting(0.5) DIIS 34666 --------------- ------------------- --------------- 34667 dE on: start ASAP start 34668 dE off: 2 iters 30 iters 30 iters 34669 34670 34671 Screening Tolerance Information 34672 ------------------------------- 34673 Density screening/tol_rho: 1.00D-10 34674 AO Gaussian exp screening on grid/accAOfunc: 14 34675 CD Gaussian exp screening on grid/accCDfunc: 20 34676 XC Gaussian exp screening on grid/accXCfunc: 20 34677 Schwarz screening/accCoul: 1.00D-08 34678 34679 ================================== 34680 === Current Density Functional === 34681 ================================== 34682 34683 0.56000000 Hartree-Fock Exchange 34684 1.00000000 M05-2X (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 34685 34686 Superposition of Atomic Density Guess 34687 ------------------------------------- 34688 34689 Sum of atomic energies: -526.71772032 34690 34691 Non-variational initial energy 34692 ------------------------------ 34693 34694 Total energy = -526.717720 34695 1-e energy = -727.986939 34696 2-e energy = 201.269218 34697 HOMO = -0.592639 34698 LUMO = 0.610043 34699 34700 Time after variat. SCF: 21.0 34701 Time prior to 1st pass: 21.0 34702 34703 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 34704 Record size in doubles = 12289 No. of grid_pts per rec = 3070 34705 Max. records in memory = 6 Max. recs in file = 253312716 34706 34707 34708 Memory utilization after 1st SCF pass: 34709 Heap Space remaining (MW): 13.03 13031073 34710 Stack Space remaining (MW): 13.11 13107002 34711 34712 convergence iter energy DeltaE RMS-Dens Diis-err time 34713 ---------------- ----- ----------------- --------- --------- --------- ------ 34714 d= 0,ls=0.0,diis 1 -527.4645760414 -5.27D+02 6.49D-03 1.48D-01 21.0 34715 d= 0,ls=0.0,diis 2 -527.4672390529 -2.66D-03 8.23D-04 1.65D-04 21.0 34716 d= 0,ls=0.0,diis 3 -527.4672524864 -1.34D-05 3.17D-04 3.03D-05 21.1 34717 d= 0,ls=0.0,diis 4 -527.4672558096 -3.32D-06 3.98D-05 6.65D-07 21.1 34718 d= 0,ls=0.0,diis 5 -527.4672558841 -7.45D-08 5.56D-07 8.72D-11 21.2 34719 34720 34721 Total DFT energy = -527.467255884116 34722 One electron energy = -728.096454778922 34723 Coulomb energy = 231.469825310149 34724 Exchange-Corr. energy = -30.840626415343 34725 Nuclear repulsion energy = 0.000000000000 34726 34727 Numeric. integr. density = 18.000000115131 34728 34729 Total iterative time = 0.2s 34730 34731 34732 34733 DFT Final Molecular Orbital Analysis 34734 ------------------------------------ 34735 34736 Vector 1 Occ=2.000000D+00 E=-1.164141D+02 34737 MO Center= -8.0D-20, 2.7D-18, -7.0D-19, r^2= 2.8D-03 34738 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34739 ----- ------------ --------------- ----- ------------ --------------- 34740 1 0.996251 1 Ar s 34741 34742 Vector 2 Occ=2.000000D+00 E=-1.151096D+01 34743 MO Center= -8.6D-17, -4.0D-17, -4.4D-18, r^2= 5.7D-02 34744 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34745 ----- ------------ --------------- ----- ------------ --------------- 34746 2 1.045439 1 Ar s 1 -0.311321 1 Ar s 34747 34748 Vector 3 Occ=2.000000D+00 E=-9.036927D+00 34749 MO Center= 7.4D-18, 2.2D-17, -2.4D-17, r^2= 4.9D-02 34750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34751 ----- ------------ --------------- ----- ------------ --------------- 34752 6 0.738609 1 Ar py 7 -0.669362 1 Ar pz 34753 34754 Vector 4 Occ=2.000000D+00 E=-9.036927D+00 34755 MO Center= 4.7D-17, 1.6D-17, 2.5D-18, r^2= 4.9D-02 34756 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34757 ----- ------------ --------------- ----- ------------ --------------- 34758 5 0.995735 1 Ar px 34759 34760 Vector 5 Occ=2.000000D+00 E=-9.036927D+00 34761 MO Center= -5.0D-18, 2.6D-17, 5.1D-18, r^2= 4.9D-02 34762 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34763 ----- ------------ --------------- ----- ------------ --------------- 34764 7 0.738478 1 Ar pz 6 0.668163 1 Ar py 34765 34766 Vector 6 Occ=2.000000D+00 E=-1.076718D+00 34767 MO Center= -1.8D-16, -4.3D-16, -4.3D-16, r^2= 6.6D-01 34768 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34769 ----- ------------ --------------- ----- ------------ --------------- 34770 3 0.655072 1 Ar s 4 0.471423 1 Ar s 34771 2 0.400729 1 Ar s 34772 34773 Vector 7 Occ=2.000000D+00 E=-5.021322D-01 34774 MO Center= 2.7D-16, -4.6D-17, 9.9D-17, r^2= 9.3D-01 34775 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34776 ----- ------------ --------------- ----- ------------ --------------- 34777 8 0.694385 1 Ar px 9 -0.341409 1 Ar py 34778 11 0.285612 1 Ar px 5 -0.269569 1 Ar px 34779 10 -0.253374 1 Ar pz 34780 34781 Vector 8 Occ=2.000000D+00 E=-5.021322D-01 34782 MO Center= -6.5D-18, 2.4D-16, -2.2D-16, r^2= 9.3D-01 34783 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34784 ----- ------------ --------------- ----- ------------ --------------- 34785 9 0.610324 1 Ar py 10 -0.528114 1 Ar pz 34786 12 0.251037 1 Ar py 6 -0.236936 1 Ar py 34787 13 -0.217222 1 Ar pz 7 0.205021 1 Ar pz 34788 34789 Vector 9 Occ=2.000000D+00 E=-5.021322D-01 34790 MO Center= 5.3D-16, 6.1D-16, 8.3D-16, r^2= 9.3D-01 34791 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34792 ----- ------------ --------------- ----- ------------ --------------- 34793 10 0.565532 1 Ar pz 9 0.416981 1 Ar py 34794 8 0.411375 1 Ar px 13 0.232613 1 Ar pz 34795 7 -0.219547 1 Ar pz 12 0.171511 1 Ar py 34796 11 0.169205 1 Ar px 6 -0.161878 1 Ar py 34797 5 -0.159701 1 Ar px 34798 34799 Vector 10 Occ=0.000000D+00 E= 4.842591D-01 34800 MO Center= -4.6D-17, 2.2D-16, -1.9D-15, r^2= 2.5D+00 34801 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34802 ----- ------------ --------------- ----- ------------ --------------- 34803 13 1.203039 1 Ar pz 10 -1.056476 1 Ar pz 34804 7 0.294832 1 Ar pz 34805 34806 Vector 11 Occ=0.000000D+00 E= 4.842591D-01 34807 MO Center= -2.2D-15, -1.5D-15, -1.7D-16, r^2= 2.5D+00 34808 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34809 ----- ------------ --------------- ----- ------------ --------------- 34810 11 0.995209 1 Ar px 8 -0.873966 1 Ar px 34811 12 0.686786 1 Ar py 9 -0.603117 1 Ar py 34812 5 0.243898 1 Ar px 6 0.168312 1 Ar py 34813 34814 Vector 12 Occ=0.000000D+00 E= 4.842591D-01 34815 MO Center= 5.1D-16, -4.8D-16, -5.4D-17, r^2= 2.5D+00 34816 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34817 ----- ------------ --------------- ----- ------------ --------------- 34818 12 0.987811 1 Ar py 9 -0.867469 1 Ar py 34819 11 -0.690235 1 Ar px 8 0.606146 1 Ar px 34820 6 0.242085 1 Ar py 5 -0.169158 1 Ar px 34821 34822 Vector 13 Occ=0.000000D+00 E= 5.830384D-01 34823 MO Center= 1.5D-15, 1.5D-15, 1.9D-15, r^2= 1.7D+00 34824 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34825 ----- ------------ --------------- ----- ------------ --------------- 34826 4 1.948812 1 Ar s 3 -1.357161 1 Ar s 34827 14 -0.245466 1 Ar dxx 17 -0.245466 1 Ar dyy 34828 19 -0.245466 1 Ar dzz 34829 34830 Vector 14 Occ=0.000000D+00 E= 1.003879D+00 34831 MO Center= 6.2D-19, -7.0D-17, -2.3D-16, r^2= 5.8D-01 34832 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34833 ----- ------------ --------------- ----- ------------ --------------- 34834 17 0.878984 1 Ar dyy 19 -0.851892 1 Ar dzz 34835 34836 Vector 15 Occ=0.000000D+00 E= 1.003879D+00 34837 MO Center= 3.2D-17, -1.7D-17, -7.5D-18, r^2= 5.8D-01 34838 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34839 ----- ------------ --------------- ----- ------------ --------------- 34840 14 0.886769 1 Ar dxx 18 0.680827 1 Ar dyz 34841 19 -0.465978 1 Ar dzz 17 -0.420791 1 Ar dyy 34842 16 -0.418356 1 Ar dxz 34843 34844 Vector 16 Occ=0.000000D+00 E= 1.003879D+00 34845 MO Center= -3.5D-17, -4.3D-17, -1.3D-16, r^2= 5.8D-01 34846 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34847 ----- ------------ --------------- ----- ------------ --------------- 34848 18 1.293075 1 Ar dyz 16 -0.808309 1 Ar dxz 34849 14 -0.459124 1 Ar dxx 19 0.239030 1 Ar dzz 34850 17 0.220094 1 Ar dyy 15 0.204571 1 Ar dxy 34851 34852 Vector 17 Occ=0.000000D+00 E= 1.003879D+00 34853 MO Center= 5.6D-17, 2.0D-17, -7.8D-17, r^2= 5.8D-01 34854 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34855 ----- ------------ --------------- ----- ------------ --------------- 34856 16 1.439971 1 Ar dxz 18 0.929352 1 Ar dyz 34857 15 -0.249936 1 Ar dxy 34858 34859 Vector 18 Occ=0.000000D+00 E= 1.003879D+00 34860 MO Center= -6.4D-17, 5.3D-17, 1.0D-17, r^2= 5.8D-01 34861 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34862 ----- ------------ --------------- ----- ------------ --------------- 34863 15 1.701046 1 Ar dxy 16 0.313176 1 Ar dxz 34864 34865 Vector 19 Occ=0.000000D+00 E= 4.297601D+00 34866 MO Center= 5.4D-17, 3.2D-17, 2.3D-17, r^2= 6.6D-01 34867 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34868 ----- ------------ --------------- ----- ------------ --------------- 34869 3 3.817294 1 Ar s 14 -2.026297 1 Ar dxx 34870 17 -2.026297 1 Ar dyy 19 -2.026297 1 Ar dzz 34871 4 0.923662 1 Ar s 2 0.678613 1 Ar s 34872 1 -0.196598 1 Ar s 34873 34874 ----------------------- 34875 Performance information 34876 ----------------------- 34877 34878 Timer overhead = 5.00D-07 seconds/call 34879 34880 Nr. of calls CPU time (s) Wall time (s) GFlops 34881 --------------- ------------------- ------------------------------ ------------------- 34882Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 34883dft: 1-e 5 5 5 0.0 0.0 0.0 2.27E-4 2.29E-4 2.30E-4 4.60E-5 0.0 0.0 0.0 34884dft: gues 1 1 1 3.30E-2 3.32E-2 3.40E-2 3.36E-2 3.37E-2 3.37E-2 3.37E-2 0.0 0.0 0.0 34885dft: xc 5 5 5 0.18 0.18 0.18 0.18 0.18 0.18 3.66E-2 0.0 0.0 0.0 34886dft:xcrho 40 47 55 3.50E-2 3.60E-2 3.70E-2 3.39E-2 3.46E-2 3.52E-2 6.40E-4 0.0 0.0 0.0 34887dft:tabcd 40 47 55 2.00E-2 2.17E-2 2.40E-2 2.16E-2 2.24E-2 2.38E-2 4.32E-4 0.0 0.0 0.0 34888dft:ebf 40 47 55 1.40E-2 1.70E-2 2.30E-2 1.71E-2 1.90E-2 2.37E-2 4.32E-4 0.0 0.0 0.0 34889dft:excf 40 47 55 2.40E-2 2.75E-2 2.90E-2 2.74E-2 2.86E-2 3.01E-2 5.46E-4 0.0 0.0 0.0 34890dft:diag 6 6 6 0.0 0.0 0.0 4.01E-4 4.02E-4 4.04E-4 6.73E-5 0.0 0.0 0.0 34891dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.74E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 34892dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 5.06E-4 5.06E-4 5.07E-4 1.01E-4 0.0 0.0 0.0 34893dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 1.78E-3 1.78E-3 1.78E-3 3.57E-4 0.0 0.0 0.0 34894dft:fockb 5 5 5 0.18 0.18 0.18 0.18 0.18 0.18 3.67E-2 0.0 0.0 0.0 34895dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 1.11E-3 1.14E-3 1.16E-3 2.83E-5 0.0 0.0 0.0 34896dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 4.67E-3 4.67E-3 4.67E-3 4.67E-3 0.0 0.0 0.0 34897dft:scf 1 1 1 0.22 0.22 0.22 0.23 0.23 0.23 0.23 0.0 0.0 0.0 34898dft:total 1 1 1 0.23 0.23 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 34899 34900 The average no. of pstat calls per process was 2.69D+02 34901 with a timing overhead of 1.34D-04s 34902 34903 34904 Task times cpu: 0.2s wall: 0.2s 34905 34906 34907 NWChem Input Module 34908 ------------------- 34909 34910 34911 34912 NWChem DFT Module 34913 ----------------- 34914 34915 34916 34917 34918 Summary of "ao basis" -> "ao basis" (cartesian) 34919 ------------------------------------------------------------------------------ 34920 Tag Description Shells Functions and Types 34921 ---------------- ------------------------------ ------ --------------------- 34922 Ar user specified 8 19 4s3p1d 34923 34924 34925 Caching 1-el integrals 34926 34927 General Information 34928 ------------------- 34929 SCF calculation type: DFT 34930 Wavefunction type: closed shell. 34931 No. of atoms : 1 34932 No. of electrons : 18 34933 Alpha electrons : 9 34934 Beta electrons : 9 34935 Charge : 0 34936 Spin multiplicity: 1 34937 Use of symmetry is: off; symmetry adaption is: off 34938 Maximum number of iterations: 30 34939 AO basis - number of functions: 19 34940 number of shells: 8 34941 Convergence on energy requested: 1.00D-06 34942 Convergence on density requested: 1.00D-05 34943 Convergence on gradient requested: 5.00D-04 34944 34945 XC Information 34946 -------------- 34947 Slater Exchange Functional 1.000 local 34948 VWN V Correlation Functional 1.000 local 34949 34950 Grid Information 34951 ---------------- 34952 Grid used for XC integration: medium 34953 Radial quadrature: Mura-Knowles 34954 Angular quadrature: Lebedev. 34955 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 34956 --- ---------- --------- --------- --------- 34957 Ar 1.00 88 4.0 590 34958 Grid pruning is: on 34959 Number of quadrature shells: 88 34960 Spatial weights used: Erf1 34961 34962 Convergence Information 34963 ----------------------- 34964 Convergence aids based upon iterative change in 34965 total energy or number of iterations. 34966 Levelshifting, if invoked, occurs when the 34967 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 34968 DIIS, if invoked, will attempt to extrapolate 34969 using up to (NFOCK): 10 stored Fock matrices. 34970 34971 Damping( 0%) Levelshifting(0.5) DIIS 34972 --------------- ------------------- --------------- 34973 dE on: start ASAP start 34974 dE off: 2 iters 30 iters 30 iters 34975 34976 34977 Screening Tolerance Information 34978 ------------------------------- 34979 Density screening/tol_rho: 1.00D-10 34980 AO Gaussian exp screening on grid/accAOfunc: 14 34981 CD Gaussian exp screening on grid/accCDfunc: 20 34982 XC Gaussian exp screening on grid/accXCfunc: 20 34983 Schwarz screening/accCoul: 1.00D-08 34984 34985 ================================== 34986 === Current Density Functional === 34987 ================================== 34988 34989 0.27000000 Hartree-Fock Exchange 34990 1.00000000 M06 (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 34991 34992 Superposition of Atomic Density Guess 34993 ------------------------------------- 34994 34995 Sum of atomic energies: -526.71772032 34996 34997 Non-variational initial energy 34998 ------------------------------ 34999 35000 Total energy = -526.717720 35001 1-e energy = -727.986939 35002 2-e energy = 201.269218 35003 HOMO = -0.592639 35004 LUMO = 0.610043 35005 35006 Time after variat. SCF: 21.2 35007 Time prior to 1st pass: 21.2 35008 35009 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 35010 Record size in doubles = 12289 No. of grid_pts per rec = 3070 35011 Max. records in memory = 6 Max. recs in file = 253312716 35012 35013 35014 Memory utilization after 1st SCF pass: 35015 Heap Space remaining (MW): 13.03 13031073 35016 Stack Space remaining (MW): 13.11 13107002 35017 35018 convergence iter energy DeltaE RMS-Dens Diis-err time 35019 ---------------- ----- ----------------- --------- --------- --------- ------ 35020 d= 0,ls=0.0,diis 1 -527.4436427277 -5.27D+02 6.12D-03 1.09D-01 21.2 35021 d= 0,ls=0.0,diis 2 -527.4458546306 -2.21D-03 2.81D-03 1.04D-03 21.3 35022 d= 0,ls=0.0,diis 3 -527.4459580077 -1.03D-04 1.03D-03 4.01D-04 21.3 35023 d= 0,ls=0.0,diis 4 -527.4460078876 -4.99D-05 1.48D-05 7.74D-08 21.4 35024 d= 0,ls=0.0,diis 5 -527.4460078973 -9.67D-09 7.09D-07 1.43D-10 21.4 35025 35026 35027 Total DFT energy = -527.446007897322 35028 One electron energy = -728.301633694826 35029 Coulomb energy = 231.691324533809 35030 Exchange-Corr. energy = -30.835698736305 35031 Nuclear repulsion energy = 0.000000000000 35032 35033 Numeric. integr. density = 18.000000112242 35034 35035 Total iterative time = 0.2s 35036 35037 35038 35039 DFT Final Molecular Orbital Analysis 35040 ------------------------------------ 35041 35042 Vector 1 Occ=2.000000D+00 E=-1.152926D+02 35043 MO Center= 2.5D-18, 8.0D-19, -1.7D-18, r^2= 2.8D-03 35044 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35045 ----- ------------ --------------- ----- ------------ --------------- 35046 1 0.996233 1 Ar s 35047 35048 Vector 2 Occ=2.000000D+00 E=-1.127414D+01 35049 MO Center= 2.2D-16, 1.9D-16, 2.0D-16, r^2= 5.7D-02 35050 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35051 ----- ------------ --------------- ----- ------------ --------------- 35052 2 1.047229 1 Ar s 1 -0.311897 1 Ar s 35053 35054 Vector 3 Occ=2.000000D+00 E=-8.768643D+00 35055 MO Center= -2.6D-16, -1.2D-16, -4.5D-17, r^2= 5.0D-02 35056 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35057 ----- ------------ --------------- ----- ------------ --------------- 35058 5 0.873173 1 Ar px 6 0.440890 1 Ar py 35059 7 0.185774 1 Ar pz 35060 35061 Vector 4 Occ=2.000000D+00 E=-8.768643D+00 35062 MO Center= 4.7D-17, 2.4D-17, -1.2D-16, r^2= 5.0D-02 35063 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35064 ----- ------------ --------------- ----- ------------ --------------- 35065 7 0.977590 1 Ar pz 5 -0.181176 1 Ar px 35066 35067 Vector 5 Occ=2.000000D+00 E=-8.768643D+00 35068 MO Center= 3.2D-17, -8.0D-17, 1.2D-17, r^2= 5.0D-02 35069 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35070 ----- ------------ --------------- ----- ------------ --------------- 35071 6 0.891136 1 Ar py 5 -0.442799 1 Ar px 35072 35073 Vector 6 Occ=2.000000D+00 E=-9.948451D-01 35074 MO Center= 2.4D-16, 5.4D-16, 3.0D-16, r^2= 6.5D-01 35075 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35076 ----- ------------ --------------- ----- ------------ --------------- 35077 3 0.647615 1 Ar s 4 0.445317 1 Ar s 35078 2 0.396579 1 Ar s 35079 35080 Vector 7 Occ=2.000000D+00 E=-4.374713D-01 35081 MO Center= 5.2D-17, 1.3D-16, 1.2D-16, r^2= 9.3D-01 35082 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35083 ----- ------------ --------------- ----- ------------ --------------- 35084 8 0.783627 1 Ar px 11 0.316872 1 Ar px 35085 5 -0.306264 1 Ar px 9 -0.182068 1 Ar py 35086 35087 Vector 8 Occ=2.000000D+00 E=-4.374713D-01 35088 MO Center= 4.8D-17, -2.3D-16, -3.5D-16, r^2= 9.3D-01 35089 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35090 ----- ------------ --------------- ----- ------------ --------------- 35091 10 0.667779 1 Ar pz 9 0.416621 1 Ar py 35092 13 0.270027 1 Ar pz 7 -0.260987 1 Ar pz 35093 8 0.222204 1 Ar px 12 0.168467 1 Ar py 35094 6 -0.162828 1 Ar py 35095 35096 Vector 9 Occ=2.000000D+00 E=-4.374713D-01 35097 MO Center= 1.3D-16, 5.4D-17, 2.8D-16, r^2= 9.3D-01 35098 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35099 ----- ------------ --------------- ----- ------------ --------------- 35100 9 0.679820 1 Ar py 10 -0.448655 1 Ar pz 35101 12 0.274895 1 Ar py 6 -0.265693 1 Ar py 35102 13 -0.181420 1 Ar pz 7 0.175347 1 Ar pz 35103 35104 Vector 10 Occ=0.000000D+00 E= 4.472803D-01 35105 MO Center= -2.1D-15, 4.4D-16, 2.6D-17, r^2= 2.5D+00 35106 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35107 ----- ------------ --------------- ----- ------------ --------------- 35108 11 1.206404 1 Ar px 8 -1.055604 1 Ar px 35109 5 0.295888 1 Ar px 35110 35111 Vector 11 Occ=0.000000D+00 E= 4.472803D-01 35112 MO Center= -2.5D-16, -1.3D-15, -8.2D-17, r^2= 2.5D+00 35113 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35114 ----- ------------ --------------- ----- ------------ --------------- 35115 12 1.205866 1 Ar py 9 -1.055132 1 Ar py 35116 6 0.295756 1 Ar py 35117 35118 Vector 12 Occ=0.000000D+00 E= 4.472803D-01 35119 MO Center= 7.5D-18, 2.3D-17, 4.1D-16, r^2= 2.5D+00 35120 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35121 ----- ------------ --------------- ----- ------------ --------------- 35122 13 1.211490 1 Ar pz 10 -1.060053 1 Ar pz 35123 7 0.297135 1 Ar pz 35124 35125 Vector 13 Occ=0.000000D+00 E= 5.431552D-01 35126 MO Center= 2.1D-15, 1.1D-15, -3.6D-16, r^2= 1.7D+00 35127 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35128 ----- ------------ --------------- ----- ------------ --------------- 35129 4 1.967373 1 Ar s 3 -1.292749 1 Ar s 35130 14 -0.275827 1 Ar dxx 17 -0.275827 1 Ar dyy 35131 19 -0.275827 1 Ar dzz 35132 35133 Vector 14 Occ=0.000000D+00 E= 9.370037D-01 35134 MO Center= -7.1D-17, -9.5D-17, 1.6D-17, r^2= 5.8D-01 35135 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35136 ----- ------------ --------------- ----- ------------ --------------- 35137 17 -0.881871 1 Ar dyy 14 0.848816 1 Ar dxx 35138 35139 Vector 15 Occ=0.000000D+00 E= 9.370037D-01 35140 MO Center= 8.2D-17, -1.0D-16, 1.7D-17, r^2= 5.8D-01 35141 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35142 ----- ------------ --------------- ----- ------------ --------------- 35143 19 0.999403 1 Ar dzz 14 -0.528347 1 Ar dxx 35144 17 -0.471056 1 Ar dyy 35145 35146 Vector 16 Occ=0.000000D+00 E= 9.370037D-01 35147 MO Center= 5.1D-17, 1.8D-17, -1.1D-16, r^2= 5.8D-01 35148 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35149 ----- ------------ --------------- ----- ------------ --------------- 35150 16 1.714178 1 Ar dxz 15 -0.244225 1 Ar dxy 35151 35152 Vector 17 Occ=0.000000D+00 E= 9.370037D-01 35153 MO Center= 4.6D-17, -4.3D-16, -3.3D-17, r^2= 5.8D-01 35154 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35155 ----- ------------ --------------- ----- ------------ --------------- 35156 18 1.393709 1 Ar dyz 15 -1.012602 1 Ar dxy 35157 16 -0.177403 1 Ar dxz 35158 35159 Vector 18 Occ=0.000000D+00 E= 9.370037D-01 35160 MO Center= 2.0D-17, -2.6D-16, -1.3D-17, r^2= 5.8D-01 35161 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35162 ----- ------------ --------------- ----- ------------ --------------- 35163 15 1.383809 1 Ar dxy 18 1.026888 1 Ar dyz 35164 16 0.172788 1 Ar dxz 35165 35166 Vector 19 Occ=0.000000D+00 E= 4.219822D+00 35167 MO Center= -1.1D-16, -1.3D-17, -1.8D-18, r^2= 6.4D-01 35168 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35169 ----- ------------ --------------- ----- ------------ --------------- 35170 3 3.840800 1 Ar s 14 -2.022355 1 Ar dxx 35171 17 -2.022355 1 Ar dyy 19 -2.022355 1 Ar dzz 35172 4 0.896874 1 Ar s 2 0.678322 1 Ar s 35173 1 -0.197738 1 Ar s 35174 35175 ----------------------- 35176 Performance information 35177 ----------------------- 35178 35179 Timer overhead = 4.00D-07 seconds/call 35180 35181 Nr. of calls CPU time (s) Wall time (s) GFlops 35182 --------------- ------------------- ------------------------------ ------------------- 35183Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 35184dft: 1-e 5 5 5 0.0 0.0 0.0 2.28E-4 2.29E-4 2.30E-4 4.60E-5 0.0 0.0 0.0 35185dft: gues 1 1 1 3.20E-2 3.27E-2 3.40E-2 3.36E-2 3.36E-2 3.36E-2 3.36E-2 0.0 0.0 0.0 35186dft: xc 5 5 5 0.19 0.19 0.19 0.19 0.19 0.19 3.86E-2 0.0 0.0 0.0 35187dft:xcrho 40 47 55 3.30E-2 3.57E-2 3.80E-2 3.42E-2 3.47E-2 3.53E-2 6.43E-4 0.0 0.0 0.0 35188dft:tabcd 40 47 55 2.20E-2 2.35E-2 2.60E-2 2.13E-2 2.24E-2 2.41E-2 4.38E-4 0.0 0.0 0.0 35189dft:ebf 40 47 55 1.60E-2 1.82E-2 2.20E-2 1.69E-2 1.90E-2 2.38E-2 4.32E-4 0.0 0.0 0.0 35190dft:excf 40 47 55 3.30E-2 3.70E-2 4.00E-2 3.58E-2 3.72E-2 3.96E-2 7.20E-4 0.0 0.0 0.0 35191dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 4.09E-4 4.10E-4 4.10E-4 6.84E-5 0.0 0.0 0.0 35192dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.82E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 35193dft:bld12 5 5 5 0.0 0.0 0.0 4.98E-4 4.98E-4 4.98E-4 9.96E-5 0.0 0.0 0.0 35194dft:diis 5 5 5 0.0 0.0 0.0 1.76E-3 1.76E-3 1.76E-3 3.53E-4 0.0 0.0 0.0 35195dft:fockb 5 5 5 0.19 0.19 0.19 0.19 0.19 0.19 3.87E-2 0.0 0.0 0.0 35196dft:dgemm 41 41 41 0.0 0.0 0.0 1.09E-3 1.13E-3 1.15E-3 2.79E-5 0.0 0.0 0.0 35197dft:scfen 1 1 1 2.00E-3 3.25E-3 4.00E-3 4.55E-3 4.55E-3 4.55E-3 4.55E-3 0.0 0.0 0.0 35198dft:scf 1 1 1 0.23 0.23 0.23 0.24 0.24 0.24 0.24 0.0 0.0 0.0 35199dft:total 1 1 1 0.24 0.24 0.25 0.25 0.25 0.25 0.25 0.0 0.0 0.0 35200 35201 The average no. of pstat calls per process was 2.69D+02 35202 with a timing overhead of 1.08D-04s 35203 35204 35205 Task times cpu: 0.2s wall: 0.3s 35206 35207 35208 NWChem Input Module 35209 ------------------- 35210 35211 35212 35213 NWChem DFT Module 35214 ----------------- 35215 35216 35217 35218 35219 Summary of "ao basis" -> "ao basis" (cartesian) 35220 ------------------------------------------------------------------------------ 35221 Tag Description Shells Functions and Types 35222 ---------------- ------------------------------ ------ --------------------- 35223 Ar user specified 8 19 4s3p1d 35224 35225 35226 Caching 1-el integrals 35227 35228 General Information 35229 ------------------- 35230 SCF calculation type: DFT 35231 Wavefunction type: closed shell. 35232 No. of atoms : 1 35233 No. of electrons : 18 35234 Alpha electrons : 9 35235 Beta electrons : 9 35236 Charge : 0 35237 Spin multiplicity: 1 35238 Use of symmetry is: off; symmetry adaption is: off 35239 Maximum number of iterations: 30 35240 AO basis - number of functions: 19 35241 number of shells: 8 35242 Convergence on energy requested: 1.00D-06 35243 Convergence on density requested: 1.00D-05 35244 Convergence on gradient requested: 5.00D-04 35245 35246 XC Information 35247 -------------- 35248 Slater Exchange Functional 1.000 local 35249 VWN V Correlation Functional 1.000 local 35250 35251 Grid Information 35252 ---------------- 35253 Grid used for XC integration: medium 35254 Radial quadrature: Mura-Knowles 35255 Angular quadrature: Lebedev. 35256 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 35257 --- ---------- --------- --------- --------- 35258 Ar 1.00 88 4.0 590 35259 Grid pruning is: on 35260 Number of quadrature shells: 88 35261 Spatial weights used: Erf1 35262 35263 Convergence Information 35264 ----------------------- 35265 Convergence aids based upon iterative change in 35266 total energy or number of iterations. 35267 Levelshifting, if invoked, occurs when the 35268 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 35269 DIIS, if invoked, will attempt to extrapolate 35270 using up to (NFOCK): 10 stored Fock matrices. 35271 35272 Damping( 0%) Levelshifting(0.5) DIIS 35273 --------------- ------------------- --------------- 35274 dE on: start ASAP start 35275 dE off: 2 iters 30 iters 30 iters 35276 35277 35278 Screening Tolerance Information 35279 ------------------------------- 35280 Density screening/tol_rho: 1.00D-10 35281 AO Gaussian exp screening on grid/accAOfunc: 14 35282 CD Gaussian exp screening on grid/accCDfunc: 20 35283 XC Gaussian exp screening on grid/accXCfunc: 20 35284 Schwarz screening/accCoul: 1.00D-08 35285 35286 ================================== 35287 === Current Density Functional === 35288 ================================== 35289 35290 1.00000000 M06-L (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 35291 35292 Superposition of Atomic Density Guess 35293 ------------------------------------- 35294 35295 Sum of atomic energies: -526.71772032 35296 35297 Non-variational initial energy 35298 ------------------------------ 35299 35300 Total energy = -526.717720 35301 1-e energy = -727.986939 35302 2-e energy = 201.269218 35303 HOMO = -0.592639 35304 LUMO = 0.610043 35305 35306 Time after variat. SCF: 21.5 35307 Time prior to 1st pass: 21.5 35308 35309 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 35310 Record size in doubles = 12289 No. of grid_pts per rec = 3070 35311 Max. records in memory = 6 Max. recs in file = 253312716 35312 35313 35314 Memory utilization after 1st SCF pass: 35315 Heap Space remaining (MW): 13.03 13031073 35316 Stack Space remaining (MW): 13.11 13107002 35317 35318 convergence iter energy DeltaE RMS-Dens Diis-err time 35319 ---------------- ----- ----------------- --------- --------- --------- ------ 35320 d= 0,ls=0.0,diis 1 -527.4455719649 -5.27D+02 5.69D-03 6.75D-02 21.5 35321 d= 0,ls=0.0,diis 2 -527.4466710290 -1.10D-03 2.51D-03 7.19D-04 21.5 35322 d= 0,ls=0.0,diis 3 -527.4467360777 -6.50D-05 9.84D-04 3.52D-04 21.6 35323 d= 0,ls=0.0,diis 4 -527.4467822245 -4.61D-05 1.45D-05 7.35D-08 21.6 35324 d= 0,ls=0.0,diis 5 -527.4467822351 -1.07D-08 2.27D-07 2.02D-11 21.6 35325 35326 35327 Total DFT energy = -527.446782235124 35328 One electron energy = -728.279882872091 35329 Coulomb energy = 231.679216613201 35330 Exchange-Corr. energy = -30.846115976233 35331 Nuclear repulsion energy = 0.000000000000 35332 35333 Numeric. integr. density = 18.000000112824 35334 35335 Total iterative time = 0.2s 35336 35337 35338 35339 DFT Final Molecular Orbital Analysis 35340 ------------------------------------ 35341 35342 Vector 1 Occ=2.000000D+00 E=-1.147344D+02 35343 MO Center= 1.2D-18, 3.1D-18, -1.9D-18, r^2= 2.8D-03 35344 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35345 ----- ------------ --------------- ----- ------------ --------------- 35346 1 0.996095 1 Ar s 35347 35348 Vector 2 Occ=2.000000D+00 E=-1.107619D+01 35349 MO Center= 4.7D-17, 3.4D-17, -3.0D-17, r^2= 5.7D-02 35350 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35351 ----- ------------ --------------- ----- ------------ --------------- 35352 2 1.051578 1 Ar s 1 -0.313558 1 Ar s 35353 35354 Vector 3 Occ=2.000000D+00 E=-8.574470D+00 35355 MO Center= -3.2D-17, 2.3D-17, 3.4D-17, r^2= 5.0D-02 35356 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35357 ----- ------------ --------------- ----- ------------ --------------- 35358 7 0.788405 1 Ar pz 5 -0.589395 1 Ar px 35359 6 -0.153221 1 Ar py 35360 35361 Vector 4 Occ=2.000000D+00 E=-8.574470D+00 35362 MO Center= 2.8D-17, 1.7D-18, 1.4D-17, r^2= 5.0D-02 35363 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35364 ----- ------------ --------------- ----- ------------ --------------- 35365 5 0.778810 1 Ar px 7 0.607471 1 Ar pz 35366 35367 Vector 5 Occ=2.000000D+00 E=-8.574470D+00 35368 MO Center= -1.0D-18, -1.6D-17, 6.4D-18, r^2= 5.0D-02 35369 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35370 ----- ------------ --------------- ----- ------------ --------------- 35371 6 0.975751 1 Ar py 5 -0.196251 1 Ar px 35372 35373 Vector 6 Occ=2.000000D+00 E=-9.369095D-01 35374 MO Center= 2.9D-15, 2.8D-15, 2.9D-15, r^2= 6.5D-01 35375 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35376 ----- ------------ --------------- ----- ------------ --------------- 35377 3 0.619619 1 Ar s 4 0.442342 1 Ar s 35378 2 0.389515 1 Ar s 35379 35380 Vector 7 Occ=2.000000D+00 E=-3.955082D-01 35381 MO Center= -4.8D-15, -1.8D-15, 9.0D-16, r^2= 9.3D-01 35382 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35383 ----- ------------ --------------- ----- ------------ --------------- 35384 8 0.735677 1 Ar px 9 0.354751 1 Ar py 35385 11 0.298536 1 Ar px 5 -0.287010 1 Ar px 35386 35387 Vector 8 Occ=2.000000D+00 E=-3.955082D-01 35388 MO Center= 1.9D-15, -1.8D-15, -4.0D-15, r^2= 9.3D-01 35389 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35390 ----- ------------ --------------- ----- ------------ --------------- 35391 10 0.696637 1 Ar pz 9 0.393107 1 Ar py 35392 13 0.282694 1 Ar pz 7 -0.271779 1 Ar pz 35393 8 -0.166771 1 Ar px 12 0.159522 1 Ar py 35394 6 -0.153363 1 Ar py 35395 35396 Vector 9 Occ=2.000000D+00 E=-3.955082D-01 35397 MO Center= 3.4D-16, 1.6D-15, 5.7D-16, r^2= 9.3D-01 35398 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35399 ----- ------------ --------------- ----- ------------ --------------- 35400 9 0.622308 1 Ar py 10 -0.426341 1 Ar pz 35401 8 -0.314031 1 Ar px 12 0.252531 1 Ar py 35402 6 -0.242781 1 Ar py 13 -0.173008 1 Ar pz 35403 7 0.166328 1 Ar pz 35404 35405 Vector 10 Occ=0.000000D+00 E= 4.432678D-01 35406 MO Center= -4.7D-15, -6.7D-15, -6.1D-16, r^2= 2.5D+00 35407 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35408 ----- ------------ --------------- ----- ------------ --------------- 35409 12 0.981295 1 Ar py 9 -0.859284 1 Ar py 35410 11 0.696259 1 Ar px 8 -0.609689 1 Ar px 35411 6 0.239952 1 Ar py 5 0.170253 1 Ar px 35412 35413 Vector 11 Occ=0.000000D+00 E= 4.432678D-01 35414 MO Center= 2.7D-15, -9.9D-16, 3.7D-16, r^2= 2.5D+00 35415 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35416 ----- ------------ --------------- ----- ------------ --------------- 35417 11 0.991360 1 Ar px 8 -0.868099 1 Ar px 35418 12 -0.695370 1 Ar py 9 0.608910 1 Ar py 35419 5 0.242413 1 Ar px 6 -0.170036 1 Ar py 35420 35421 Vector 12 Occ=0.000000D+00 E= 4.432678D-01 35422 MO Center= 5.8D-16, 9.3D-16, -3.2D-15, r^2= 2.5D+00 35423 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35424 ----- ------------ --------------- ----- ------------ --------------- 35425 13 1.202010 1 Ar pz 10 -1.052557 1 Ar pz 35426 7 0.293922 1 Ar pz 12 -0.150812 1 Ar py 35427 35428 Vector 13 Occ=0.000000D+00 E= 5.254590D-01 35429 MO Center= 5.0D-15, 1.0D-14, 6.9D-15, r^2= 1.7D+00 35430 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35431 ----- ------------ --------------- ----- ------------ --------------- 35432 4 1.968189 1 Ar s 3 -1.287241 1 Ar s 35433 14 -0.279268 1 Ar dxx 17 -0.279268 1 Ar dyy 35434 19 -0.279268 1 Ar dzz 35435 35436 Vector 14 Occ=0.000000D+00 E= 8.904515D-01 35437 MO Center= -1.2D-15, 1.1D-16, -1.3D-15, r^2= 5.8D-01 35438 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35439 ----- ------------ --------------- ----- ------------ --------------- 35440 16 1.701376 1 Ar dxz 15 -0.271709 1 Ar dxy 35441 18 0.172913 1 Ar dyz 35442 35443 Vector 15 Occ=0.000000D+00 E= 8.904515D-01 35444 MO Center= -1.4D-15, -1.3D-15, -1.0D-16, r^2= 5.8D-01 35445 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35446 ----- ------------ --------------- ----- ------------ --------------- 35447 14 0.942129 1 Ar dxx 17 -0.760818 1 Ar dyy 35448 19 -0.181311 1 Ar dzz 35449 35450 Vector 16 Occ=0.000000D+00 E= 8.904515D-01 35451 MO Center= -1.8D-17, -8.7D-16, -1.8D-15, r^2= 5.8D-01 35452 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35453 ----- ------------ --------------- ----- ------------ --------------- 35454 19 0.982688 1 Ar dzz 17 -0.648038 1 Ar dyy 35455 14 -0.334650 1 Ar dxx 35456 35457 Vector 17 Occ=0.000000D+00 E= 8.904515D-01 35458 MO Center= -8.1D-16, -1.2D-15, -1.3D-15, r^2= 5.8D-01 35459 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35460 ----- ------------ --------------- ----- ------------ --------------- 35461 18 1.473090 1 Ar dyz 15 0.909976 1 Ar dxy 35462 35463 Vector 18 Occ=0.000000D+00 E= 8.904515D-01 35464 MO Center= -3.4D-16, -1.1D-15, 2.8D-17, r^2= 5.8D-01 35465 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35466 ----- ------------ --------------- ----- ------------ --------------- 35467 15 1.448358 1 Ar dxy 18 -0.892509 1 Ar dyz 35468 16 0.321096 1 Ar dxz 35469 35470 Vector 19 Occ=0.000000D+00 E= 4.353233D+00 35471 MO Center= 4.0D-16, 3.7D-16, 4.2D-16, r^2= 6.4D-01 35472 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35473 ----- ------------ --------------- ----- ------------ --------------- 35474 3 3.847042 1 Ar s 14 -2.021695 1 Ar dxx 35475 17 -2.021695 1 Ar dyy 19 -2.021695 1 Ar dzz 35476 4 0.896544 1 Ar s 2 0.675650 1 Ar s 35477 1 -0.197152 1 Ar s 35478 35479 ----------------------- 35480 Performance information 35481 ----------------------- 35482 35483 Timer overhead = 5.00D-07 seconds/call 35484 35485 Nr. of calls CPU time (s) Wall time (s) GFlops 35486 --------------- ------------------- ------------------------------ ------------------- 35487Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 35488dft: 1-e 5 5 5 0.0 0.0 0.0 2.27E-4 2.29E-4 2.31E-4 4.63E-5 0.0 0.0 0.0 35489dft: gues 1 1 1 3.00E-2 3.17E-2 3.30E-2 3.38E-2 3.38E-2 3.38E-2 3.38E-2 0.0 0.0 0.0 35490dft: xc 5 5 5 0.17 0.18 0.18 0.18 0.18 0.18 3.58E-2 0.0 0.0 0.0 35491dft:xcrho 35 47 60 3.30E-2 3.40E-2 3.50E-2 3.41E-2 3.47E-2 3.53E-2 5.89E-4 0.0 0.0 0.0 35492dft:tabcd 35 47 60 2.00E-2 2.27E-2 2.60E-2 2.14E-2 2.24E-2 2.38E-2 3.97E-4 0.0 0.0 0.0 35493dft:ebf 35 47 60 1.40E-2 1.90E-2 2.40E-2 1.69E-2 1.90E-2 2.37E-2 3.96E-4 0.0 0.0 0.0 35494dft:excf 35 47 60 3.40E-2 3.65E-2 3.80E-2 3.59E-2 3.72E-2 3.92E-2 6.54E-4 0.0 0.0 0.0 35495dft:diag 6 6 6 0.0 0.0 0.0 4.02E-4 4.03E-4 4.04E-4 6.73E-5 0.0 0.0 0.0 35496dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.86E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 35497dft:bld12 5 5 5 0.0 5.00E-4 1.00E-3 5.04E-4 5.05E-4 5.05E-4 1.01E-4 0.0 0.0 0.0 35498dft:diis 5 5 5 1.00E-3 1.50E-3 2.00E-3 1.77E-3 1.77E-3 1.77E-3 3.55E-4 0.0 0.0 0.0 35499dft:fockb 5 5 5 0.17 0.18 0.18 0.18 0.18 0.18 3.59E-2 0.0 0.0 0.0 35500dft:dgemm 41 41 41 1.00E-3 1.50E-3 2.00E-3 1.10E-3 1.14E-3 1.16E-3 2.82E-5 0.0 0.0 0.0 35501dft:scfen 1 1 1 1.00E-3 4.00E-3 5.00E-3 4.66E-3 4.66E-3 4.66E-3 4.66E-3 0.0 0.0 0.0 35502dft:scf 1 1 1 0.21 0.22 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 35503dft:total 1 1 1 0.23 0.23 0.23 0.24 0.24 0.24 0.24 0.0 0.0 0.0 35504 35505 The average no. of pstat calls per process was 2.69D+02 35506 with a timing overhead of 1.34D-04s 35507 35508 35509 Task times cpu: 0.2s wall: 0.2s 35510 35511 35512 NWChem Input Module 35513 ------------------- 35514 35515 35516 35517 NWChem DFT Module 35518 ----------------- 35519 35520 35521 35522 35523 Summary of "ao basis" -> "ao basis" (cartesian) 35524 ------------------------------------------------------------------------------ 35525 Tag Description Shells Functions and Types 35526 ---------------- ------------------------------ ------ --------------------- 35527 Ar user specified 8 19 4s3p1d 35528 35529 35530 Caching 1-el integrals 35531 35532 General Information 35533 ------------------- 35534 SCF calculation type: DFT 35535 Wavefunction type: closed shell. 35536 No. of atoms : 1 35537 No. of electrons : 18 35538 Alpha electrons : 9 35539 Beta electrons : 9 35540 Charge : 0 35541 Spin multiplicity: 1 35542 Use of symmetry is: off; symmetry adaption is: off 35543 Maximum number of iterations: 30 35544 AO basis - number of functions: 19 35545 number of shells: 8 35546 Convergence on energy requested: 1.00D-06 35547 Convergence on density requested: 1.00D-05 35548 Convergence on gradient requested: 5.00D-04 35549 35550 XC Information 35551 -------------- 35552 Slater Exchange Functional 1.000 local 35553 VWN V Correlation Functional 1.000 local 35554 35555 Grid Information 35556 ---------------- 35557 Grid used for XC integration: medium 35558 Radial quadrature: Mura-Knowles 35559 Angular quadrature: Lebedev. 35560 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 35561 --- ---------- --------- --------- --------- 35562 Ar 1.00 88 4.0 590 35563 Grid pruning is: on 35564 Number of quadrature shells: 88 35565 Spatial weights used: Erf1 35566 35567 Convergence Information 35568 ----------------------- 35569 Convergence aids based upon iterative change in 35570 total energy or number of iterations. 35571 Levelshifting, if invoked, occurs when the 35572 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 35573 DIIS, if invoked, will attempt to extrapolate 35574 using up to (NFOCK): 10 stored Fock matrices. 35575 35576 Damping( 0%) Levelshifting(0.5) DIIS 35577 --------------- ------------------- --------------- 35578 dE on: start ASAP start 35579 dE off: 2 iters 30 iters 30 iters 35580 35581 35582 Screening Tolerance Information 35583 ------------------------------- 35584 Density screening/tol_rho: 1.00D-10 35585 AO Gaussian exp screening on grid/accAOfunc: 14 35586 CD Gaussian exp screening on grid/accCDfunc: 20 35587 XC Gaussian exp screening on grid/accXCfunc: 20 35588 Schwarz screening/accCoul: 1.00D-08 35589 35590 ================================== 35591 === Current Density Functional === 35592 ================================== 35593 35594 0.54000000 Hartree-Fock Exchange 35595 1.00000000 M06-2X (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 35596 35597 Superposition of Atomic Density Guess 35598 ------------------------------------- 35599 35600 Sum of atomic energies: -526.71772032 35601 35602 Non-variational initial energy 35603 ------------------------------ 35604 35605 Total energy = -526.717720 35606 1-e energy = -727.986939 35607 2-e energy = 201.269218 35608 HOMO = -0.592639 35609 LUMO = 0.610043 35610 35611 Time after variat. SCF: 21.7 35612 Time prior to 1st pass: 21.7 35613 35614 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 35615 Record size in doubles = 12289 No. of grid_pts per rec = 3070 35616 Max. records in memory = 6 Max. recs in file = 253312716 35617 35618 35619 Memory utilization after 1st SCF pass: 35620 Heap Space remaining (MW): 13.03 13031073 35621 Stack Space remaining (MW): 13.11 13107002 35622 35623 convergence iter energy DeltaE RMS-Dens Diis-err time 35624 ---------------- ----- ----------------- --------- --------- --------- ------ 35625 d= 0,ls=0.0,diis 1 -527.4586097004 -5.27D+02 4.41D-03 8.80D-02 21.7 35626 d= 0,ls=0.0,diis 2 -527.4597001560 -1.09D-03 1.24D-03 2.56D-04 21.8 35627 d= 0,ls=0.0,diis 3 -527.4597229522 -2.28D-05 4.41D-04 7.56D-05 21.8 35628 d= 0,ls=0.0,diis 4 -527.4597319749 -9.02D-06 2.52D-06 8.00D-09 21.8 35629 d= 0,ls=0.0,diis 5 -527.4597319751 -2.62D-10 2.03D-07 1.17D-11 21.9 35630 35631 35632 Total DFT energy = -527.459731975147 35633 One electron energy = -728.205727371868 35634 Coulomb energy = 231.592984787764 35635 Exchange-Corr. energy = -30.846989391044 35636 Nuclear repulsion energy = 0.000000000000 35637 35638 Numeric. integr. density = 18.000000114028 35639 35640 Total iterative time = 0.2s 35641 35642 35643 35644 DFT Final Molecular Orbital Analysis 35645 ------------------------------------ 35646 35647 Vector 1 Occ=2.000000D+00 E=-1.163076D+02 35648 MO Center= -3.2D-18, 3.3D-18, -1.6D-19, r^2= 2.8D-03 35649 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35650 ----- ------------ --------------- ----- ------------ --------------- 35651 1 0.996109 1 Ar s 35652 35653 Vector 2 Occ=2.000000D+00 E=-1.150582D+01 35654 MO Center= -1.3D-16, -1.3D-17, -6.2D-17, r^2= 5.7D-02 35655 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35656 ----- ------------ --------------- ----- ------------ --------------- 35657 2 1.047713 1 Ar s 1 -0.312388 1 Ar s 35658 35659 Vector 3 Occ=2.000000D+00 E=-9.031513D+00 35660 MO Center= 1.3D-17, 2.9D-17, -3.2D-17, r^2= 4.9D-02 35661 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35662 ----- ------------ --------------- ----- ------------ --------------- 35663 7 0.775587 1 Ar pz 5 -0.525785 1 Ar px 35664 6 -0.342774 1 Ar py 35665 35666 Vector 4 Occ=2.000000D+00 E=-9.031513D+00 35667 MO Center= 1.1D-16, 3.0D-17, 1.2D-16, r^2= 4.9D-02 35668 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35669 ----- ------------ --------------- ----- ------------ --------------- 35670 5 0.782683 1 Ar px 7 0.599068 1 Ar pz 35671 6 0.154932 1 Ar py 35672 35673 Vector 5 Occ=2.000000D+00 E=-9.031513D+00 35674 MO Center= -1.5D-18, 1.4D-17, 6.3D-18, r^2= 4.9D-02 35675 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35676 ----- ------------ --------------- ----- ------------ --------------- 35677 6 0.924111 1 Ar py 5 -0.326246 1 Ar px 35678 7 0.187247 1 Ar pz 35679 35680 Vector 6 Occ=2.000000D+00 E=-1.075668D+00 35681 MO Center= 7.4D-16, 9.7D-16, 9.6D-16, r^2= 6.6D-01 35682 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35683 ----- ------------ --------------- ----- ------------ --------------- 35684 3 0.640185 1 Ar s 4 0.460433 1 Ar s 35685 2 0.395411 1 Ar s 35686 35687 Vector 7 Occ=2.000000D+00 E=-4.987576D-01 35688 MO Center= -1.6D-15, -1.2D-15, 2.0D-16, r^2= 9.3D-01 35689 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35690 ----- ------------ --------------- ----- ------------ --------------- 35691 8 0.652573 1 Ar px 9 0.485292 1 Ar py 35692 11 0.266680 1 Ar px 5 -0.252134 1 Ar px 35693 12 0.198319 1 Ar py 6 -0.187502 1 Ar py 35694 35695 Vector 8 Occ=2.000000D+00 E=-4.987576D-01 35696 MO Center= 2.2D-16, -2.3D-16, 2.7D-17, r^2= 9.3D-01 35697 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35698 ----- ------------ --------------- ----- ------------ --------------- 35699 9 0.653060 1 Ar py 8 -0.487987 1 Ar px 35700 12 0.266879 1 Ar py 6 -0.252322 1 Ar py 35701 11 -0.199420 1 Ar px 5 0.188543 1 Ar px 35702 35703 Vector 9 Occ=2.000000D+00 E=-4.987576D-01 35704 MO Center= -5.1D-17, -1.5D-16, -1.8D-15, r^2= 9.3D-01 35705 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35706 ----- ------------ --------------- ----- ------------ --------------- 35707 10 0.812871 1 Ar pz 13 0.332187 1 Ar pz 35708 7 -0.314068 1 Ar pz 35709 35710 Vector 10 Occ=0.000000D+00 E= 4.801808D-01 35711 MO Center= -5.0D-16, 7.7D-15, -1.1D-16, r^2= 2.5D+00 35712 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35713 ----- ------------ --------------- ----- ------------ --------------- 35714 12 1.209849 1 Ar py 9 -1.061014 1 Ar py 35715 6 0.294738 1 Ar py 35716 35717 Vector 11 Occ=0.000000D+00 E= 4.801808D-01 35718 MO Center= 7.9D-15, 4.1D-16, 2.4D-16, r^2= 2.5D+00 35719 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35720 ----- ------------ --------------- ----- ------------ --------------- 35721 11 1.209422 1 Ar px 8 -1.060639 1 Ar px 35722 5 0.294633 1 Ar px 35723 35724 Vector 12 Occ=0.000000D+00 E= 4.801808D-01 35725 MO Center= -2.4D-16, 6.2D-17, 8.3D-15, r^2= 2.5D+00 35726 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35727 ----- ------------ --------------- ----- ------------ --------------- 35728 13 1.211142 1 Ar pz 10 -1.062147 1 Ar pz 35729 7 0.295052 1 Ar pz 35730 35731 Vector 13 Occ=0.000000D+00 E= 5.814225D-01 35732 MO Center= -6.6D-15, -7.6D-15, -7.8D-15, r^2= 1.7D+00 35733 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35734 ----- ------------ --------------- ----- ------------ --------------- 35735 4 1.959860 1 Ar s 3 -1.315187 1 Ar s 35736 14 -0.266566 1 Ar dxx 17 -0.266566 1 Ar dyy 35737 19 -0.266566 1 Ar dzz 35738 35739 Vector 14 Occ=0.000000D+00 E= 1.001184D+00 35740 MO Center= 3.9D-16, -5.9D-18, -3.4D-16, r^2= 5.8D-01 35741 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35742 ----- ------------ --------------- ----- ------------ --------------- 35743 14 0.944358 1 Ar dxx 19 -0.743291 1 Ar dzz 35744 17 -0.201067 1 Ar dyy 35745 35746 Vector 15 Occ=0.000000D+00 E= 1.001184D+00 35747 MO Center= -1.0D-17, 2.0D-16, 4.8D-17, r^2= 5.8D-01 35748 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35749 ----- ------------ --------------- ----- ------------ --------------- 35750 17 0.978878 1 Ar dyy 19 -0.663261 1 Ar dzz 35751 14 -0.315617 1 Ar dxx 35752 35753 Vector 16 Occ=0.000000D+00 E= 1.001184D+00 35754 MO Center= 7.7D-17, 2.7D-17, -1.1D-17, r^2= 5.8D-01 35755 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35756 ----- ------------ --------------- ----- ------------ --------------- 35757 15 1.346633 1 Ar dxy 16 -1.044292 1 Ar dxz 35758 18 0.255742 1 Ar dyz 35759 35760 Vector 17 Occ=0.000000D+00 E= 1.001184D+00 35761 MO Center= 1.4D-16, 8.3D-17, 2.3D-16, r^2= 5.8D-01 35762 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35763 ----- ------------ --------------- ----- ------------ --------------- 35764 18 1.245736 1 Ar dyz 16 1.054307 1 Ar dxz 35765 15 0.578305 1 Ar dxy 35766 35767 Vector 18 Occ=0.000000D+00 E= 1.001184D+00 35768 MO Center= 1.9D-16, -2.3D-16, -2.2D-16, r^2= 5.8D-01 35769 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35770 ----- ------------ --------------- ----- ------------ --------------- 35771 18 1.173563 1 Ar dyz 15 -0.911633 1 Ar dxy 35772 16 -0.888453 1 Ar dxz 35773 35774 Vector 19 Occ=0.000000D+00 E= 4.331142D+00 35775 MO Center= -4.4D-17, -3.6D-17, -3.9D-17, r^2= 6.4D-01 35776 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35777 ----- ------------ --------------- ----- ------------ --------------- 35778 3 3.834409 1 Ar s 14 -2.023610 1 Ar dxx 35779 17 -2.023610 1 Ar dyy 19 -2.023610 1 Ar dzz 35780 4 0.905653 1 Ar s 2 0.678273 1 Ar s 35781 1 -0.197464 1 Ar s 35782 35783 ----------------------- 35784 Performance information 35785 ----------------------- 35786 35787 Timer overhead = 5.00D-07 seconds/call 35788 35789 Nr. of calls CPU time (s) Wall time (s) GFlops 35790 --------------- ------------------- ------------------------------ ------------------- 35791Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 35792dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.27E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 35793dft: gues 1 1 1 3.30E-2 3.37E-2 3.40E-2 3.36E-2 3.36E-2 3.37E-2 3.37E-2 0.0 0.0 0.0 35794dft: xc 5 5 5 0.18 0.18 0.18 0.18 0.18 0.18 3.66E-2 0.0 0.0 0.0 35795dft:xcrho 40 47 55 2.90E-2 3.47E-2 3.80E-2 3.21E-2 3.44E-2 3.61E-2 6.56E-4 0.0 0.0 0.0 35796dft:tabcd 40 47 55 2.10E-2 2.27E-2 2.50E-2 2.17E-2 2.24E-2 2.33E-2 4.24E-4 0.0 0.0 0.0 35797dft:ebf 40 47 55 1.50E-2 1.75E-2 2.20E-2 1.73E-2 1.89E-2 2.20E-2 4.00E-4 0.0 0.0 0.0 35798dft:excf 40 47 55 3.30E-2 3.40E-2 3.60E-2 3.31E-2 3.44E-2 3.57E-2 6.49E-4 0.0 0.0 0.0 35799dft:diag 6 6 6 0.0 0.0 0.0 4.03E-4 4.05E-4 4.06E-4 6.77E-5 0.0 0.0 0.0 35800dft:vcoul 5 5 5 0.0 0.0 0.0 3.53E-5 3.79E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 35801dft:bld12 5 5 5 0.0 0.0 0.0 5.04E-4 5.05E-4 5.06E-4 1.01E-4 0.0 0.0 0.0 35802dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 1.78E-3 1.79E-3 1.79E-3 3.57E-4 0.0 0.0 0.0 35803dft:fockb 5 5 5 0.18 0.18 0.18 0.18 0.18 0.18 3.67E-2 0.0 0.0 0.0 35804dft:dgemm 41 41 41 0.0 0.0 0.0 1.10E-3 1.14E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 35805dft:scfen 1 1 1 1.00E-3 3.50E-3 5.00E-3 4.62E-3 4.62E-3 4.62E-3 4.62E-3 0.0 0.0 0.0 35806dft:scf 1 1 1 0.22 0.22 0.23 0.23 0.23 0.23 0.23 0.0 0.0 0.0 35807dft:total 1 1 1 0.23 0.24 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 35808 35809 The average no. of pstat calls per process was 2.69D+02 35810 with a timing overhead of 1.34D-04s 35811 35812 35813 Task times cpu: 0.2s wall: 0.2s 35814 35815 35816 NWChem Input Module 35817 ------------------- 35818 35819 35820 35821 NWChem DFT Module 35822 ----------------- 35823 35824 35825 35826 35827 Summary of "ao basis" -> "ao basis" (cartesian) 35828 ------------------------------------------------------------------------------ 35829 Tag Description Shells Functions and Types 35830 ---------------- ------------------------------ ------ --------------------- 35831 Ar user specified 8 19 4s3p1d 35832 35833 35834 Caching 1-el integrals 35835 35836 General Information 35837 ------------------- 35838 SCF calculation type: DFT 35839 Wavefunction type: closed shell. 35840 No. of atoms : 1 35841 No. of electrons : 18 35842 Alpha electrons : 9 35843 Beta electrons : 9 35844 Charge : 0 35845 Spin multiplicity: 1 35846 Use of symmetry is: off; symmetry adaption is: off 35847 Maximum number of iterations: 30 35848 AO basis - number of functions: 19 35849 number of shells: 8 35850 Convergence on energy requested: 1.00D-06 35851 Convergence on density requested: 1.00D-05 35852 Convergence on gradient requested: 5.00D-04 35853 35854 XC Information 35855 -------------- 35856 Slater Exchange Functional 1.000 local 35857 VWN V Correlation Functional 1.000 local 35858 35859 Grid Information 35860 ---------------- 35861 Grid used for XC integration: medium 35862 Radial quadrature: Mura-Knowles 35863 Angular quadrature: Lebedev. 35864 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 35865 --- ---------- --------- --------- --------- 35866 Ar 1.00 88 4.0 590 35867 Grid pruning is: on 35868 Number of quadrature shells: 88 35869 Spatial weights used: Erf1 35870 35871 Convergence Information 35872 ----------------------- 35873 Convergence aids based upon iterative change in 35874 total energy or number of iterations. 35875 Levelshifting, if invoked, occurs when the 35876 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 35877 DIIS, if invoked, will attempt to extrapolate 35878 using up to (NFOCK): 10 stored Fock matrices. 35879 35880 Damping( 0%) Levelshifting(0.5) DIIS 35881 --------------- ------------------- --------------- 35882 dE on: start ASAP start 35883 dE off: 2 iters 30 iters 30 iters 35884 35885 35886 Screening Tolerance Information 35887 ------------------------------- 35888 Density screening/tol_rho: 1.00D-10 35889 AO Gaussian exp screening on grid/accAOfunc: 14 35890 CD Gaussian exp screening on grid/accCDfunc: 20 35891 XC Gaussian exp screening on grid/accXCfunc: 20 35892 Schwarz screening/accCoul: 1.00D-08 35893 35894 ================================== 35895 === Current Density Functional === 35896 ================================== 35897 35898 1.00000000 Hartree-Fock Exchange 35899 1.00000000 M06-HF (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 35900 35901 Superposition of Atomic Density Guess 35902 ------------------------------------- 35903 35904 Sum of atomic energies: -526.71772032 35905 35906 Non-variational initial energy 35907 ------------------------------ 35908 35909 Total energy = -526.717720 35910 1-e energy = -727.986939 35911 2-e energy = 201.269218 35912 HOMO = -0.592639 35913 LUMO = 0.610043 35914 35915 Time after variat. SCF: 21.9 35916 Time prior to 1st pass: 21.9 35917 35918 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 35919 Record size in doubles = 12289 No. of grid_pts per rec = 3070 35920 Max. records in memory = 6 Max. recs in file = 253312716 35921 35922 35923 Memory utilization after 1st SCF pass: 35924 Heap Space remaining (MW): 13.03 13031073 35925 Stack Space remaining (MW): 13.11 13107002 35926 35927 convergence iter energy DeltaE RMS-Dens Diis-err time 35928 ---------------- ----- ----------------- --------- --------- --------- ------ 35929 d= 0,ls=0.0,diis 1 -527.4792207908 -5.27D+02 1.00D-02 3.06D-01 22.0 35930 d= 0,ls=0.0,diis 2 -527.4850879296 -5.87D-03 1.66D-03 1.96D-03 22.0 35931 d= 0,ls=0.0,diis 3 -527.4851683574 -8.04D-05 4.78D-04 7.31D-05 22.0 35932 d= 0,ls=0.0,diis 4 -527.4851745814 -6.22D-06 6.88D-05 1.78D-06 22.1 35933 d= 0,ls=0.0,diis 5 -527.4851747866 -2.05D-07 3.15D-06 2.75D-09 22.1 35934 35935 35936 Total DFT energy = -527.485174786577 35937 One electron energy = -728.152731081422 35938 Coulomb energy = 231.529293020662 35939 Exchange-Corr. energy = -30.861736725817 35940 Nuclear repulsion energy = 0.000000000000 35941 35942 Numeric. integr. density = 18.000000113649 35943 35944 Total iterative time = 0.2s 35945 35946 35947 35948 DFT Final Molecular Orbital Analysis 35949 ------------------------------------ 35950 35951 Vector 1 Occ=2.000000D+00 E=-1.176779D+02 35952 MO Center= 2.2D-18, -1.5D-18, -6.9D-21, r^2= 2.8D-03 35953 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35954 ----- ------------ --------------- ----- ------------ --------------- 35955 1 0.996157 1 Ar s 35956 35957 Vector 2 Occ=2.000000D+00 E=-1.184031D+01 35958 MO Center= 3.5D-17, -1.1D-16, 5.0D-17, r^2= 5.8D-02 35959 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35960 ----- ------------ --------------- ----- ------------ --------------- 35961 2 1.042107 1 Ar s 1 -0.310532 1 Ar s 35962 35963 Vector 3 Occ=2.000000D+00 E=-9.410572D+00 35964 MO Center= -4.1D-18, -7.5D-18, 3.0D-18, r^2= 4.9D-02 35965 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35966 ----- ------------ --------------- ----- ------------ --------------- 35967 7 0.689540 1 Ar pz 5 0.682730 1 Ar px 35968 6 0.235166 1 Ar py 35969 35970 Vector 4 Occ=2.000000D+00 E=-9.410572D+00 35971 MO Center= 2.9D-18, 1.0D-16, -3.0D-17, r^2= 4.9D-02 35972 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35973 ----- ------------ --------------- ----- ------------ --------------- 35974 6 0.965773 1 Ar py 7 -0.234498 1 Ar pz 35975 35976 Vector 5 Occ=2.000000D+00 E=-9.410572D+00 35977 MO Center= 1.1D-17, 3.3D-17, -1.3D-17, r^2= 4.9D-02 35978 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35979 ----- ------------ --------------- ----- ------------ --------------- 35980 5 0.722210 1 Ar px 7 -0.682960 1 Ar pz 35981 35982 Vector 6 Occ=2.000000D+00 E=-1.187016D+00 35983 MO Center= -2.6D-15, -2.7D-15, -2.3D-15, r^2= 6.6D-01 35984 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35985 ----- ------------ --------------- ----- ------------ --------------- 35986 3 0.667041 1 Ar s 4 0.484764 1 Ar s 35987 2 0.404831 1 Ar s 35988 35989 Vector 7 Occ=2.000000D+00 E=-5.857492D-01 35990 MO Center= 6.5D-15, 2.9D-15, 2.9D-15, r^2= 9.3D-01 35991 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35992 ----- ------------ --------------- ----- ------------ --------------- 35993 8 0.677995 1 Ar px 9 0.323545 1 Ar py 35994 10 0.318991 1 Ar pz 11 0.276373 1 Ar px 35995 5 -0.260495 1 Ar px 35996 35997 Vector 8 Occ=2.000000D+00 E=-5.857492D-01 35998 MO Center= -1.4D-15, 2.6D-15, 6.4D-16, r^2= 9.3D-01 35999 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36000 ----- ------------ --------------- ----- ------------ --------------- 36001 9 0.703686 1 Ar py 8 -0.394308 1 Ar px 36002 12 0.286846 1 Ar py 6 -0.270365 1 Ar py 36003 11 -0.160733 1 Ar px 5 0.151498 1 Ar px 36004 36005 Vector 9 Occ=2.000000D+00 E=-5.857492D-01 36006 MO Center= -1.8D-16, -4.4D-16, 1.0D-15, r^2= 9.3D-01 36007 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36008 ----- ------------ --------------- ----- ------------ --------------- 36009 10 0.740876 1 Ar pz 13 0.302006 1 Ar pz 36010 7 -0.284654 1 Ar pz 9 -0.257409 1 Ar py 36011 8 -0.225738 1 Ar px 36012 36013 Vector 10 Occ=0.000000D+00 E= 5.179343D-01 36014 MO Center= -1.3D-14, -2.6D-15, -3.8D-15, r^2= 2.5D+00 36015 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36016 ----- ------------ --------------- ----- ------------ --------------- 36017 11 1.138496 1 Ar px 8 -0.997913 1 Ar px 36018 13 0.347665 1 Ar pz 10 -0.304735 1 Ar pz 36019 5 0.276620 1 Ar px 12 0.226792 1 Ar py 36020 9 -0.198787 1 Ar py 36021 36022 Vector 11 Occ=0.000000D+00 E= 5.179343D-01 36023 MO Center= 3.2D-15, -4.5D-15, -7.7D-15, r^2= 2.5D+00 36024 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36025 ----- ------------ --------------- ----- ------------ --------------- 36026 13 0.982793 1 Ar pz 10 -0.861436 1 Ar pz 36027 12 0.575023 1 Ar py 9 -0.504018 1 Ar py 36028 11 -0.414664 1 Ar px 8 0.363461 1 Ar px 36029 7 0.238789 1 Ar pz 36030 36031 Vector 12 Occ=0.000000D+00 E= 5.179343D-01 36032 MO Center= 1.0D-16, -4.6D-15, 2.8D-15, r^2= 2.5D+00 36033 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36034 ----- ------------ --------------- ----- ------------ --------------- 36035 12 1.042302 1 Ar py 9 -0.913597 1 Ar py 36036 13 -0.617840 1 Ar pz 10 0.541548 1 Ar pz 36037 6 0.253248 1 Ar py 7 -0.150117 1 Ar pz 36038 36039 Vector 13 Occ=0.000000D+00 E= 6.208526D-01 36040 MO Center= 7.0D-15, 9.4D-15, 6.5D-15, r^2= 1.7D+00 36041 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36042 ----- ------------ --------------- ----- ------------ --------------- 36043 4 1.947493 1 Ar s 3 -1.356567 1 Ar s 36044 14 -0.247337 1 Ar dxx 17 -0.247337 1 Ar dyy 36045 19 -0.247337 1 Ar dzz 36046 36047 Vector 14 Occ=0.000000D+00 E= 1.094504D+00 36048 MO Center= -6.8D-18, -1.2D-16, -9.4D-17, r^2= 5.8D-01 36049 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36050 ----- ------------ --------------- ----- ------------ --------------- 36051 17 0.959104 1 Ar dyy 19 -0.717007 1 Ar dzz 36052 14 -0.242097 1 Ar dxx 36053 36054 Vector 15 Occ=0.000000D+00 E= 1.094504D+00 36055 MO Center= -1.7D-17, -5.6D-17, -4.3D-17, r^2= 5.8D-01 36056 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36057 ----- ------------ --------------- ----- ------------ --------------- 36058 14 0.966657 1 Ar dxx 19 -0.696828 1 Ar dzz 36059 17 -0.269829 1 Ar dyy 36060 36061 Vector 16 Occ=0.000000D+00 E= 1.094504D+00 36062 MO Center= -3.6D-17, 8.1D-17, -1.3D-16, r^2= 5.8D-01 36063 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36064 ----- ------------ --------------- ----- ------------ --------------- 36065 16 1.236342 1 Ar dxz 15 -1.049944 1 Ar dxy 36066 18 0.594838 1 Ar dyz 36067 36068 Vector 17 Occ=0.000000D+00 E= 1.094504D+00 36069 MO Center= -2.7D-17, 6.0D-17, 8.0D-18, r^2= 5.8D-01 36070 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36071 ----- ------------ --------------- ----- ------------ --------------- 36072 15 1.364784 1 Ar dxy 16 1.006272 1 Ar dxz 36073 18 0.338223 1 Ar dyz 36074 36075 Vector 18 Occ=0.000000D+00 E= 1.094504D+00 36076 MO Center= -3.8D-17, 8.4D-17, -2.7D-16, r^2= 5.8D-01 36077 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36078 ----- ------------ --------------- ----- ------------ --------------- 36079 18 1.589434 1 Ar dyz 16 -0.676880 1 Ar dxz 36080 36081 Vector 19 Occ=0.000000D+00 E= 4.305126D+00 36082 MO Center= 2.2D-16, 2.2D-16, 2.3D-16, r^2= 6.6D-01 36083 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36084 ----- ------------ --------------- ----- ------------ --------------- 36085 3 3.815459 1 Ar s 14 -2.026028 1 Ar dxx 36086 17 -2.026028 1 Ar dyy 19 -2.026028 1 Ar dzz 36087 4 0.919530 1 Ar s 2 0.681266 1 Ar s 36088 1 -0.197646 1 Ar s 36089 36090 ----------------------- 36091 Performance information 36092 ----------------------- 36093 36094 Timer overhead = 3.00D-07 seconds/call 36095 36096 Nr. of calls CPU time (s) Wall time (s) GFlops 36097 --------------- ------------------- ------------------------------ ------------------- 36098Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 36099dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.46E-4 2.48E-4 2.49E-4 4.98E-5 0.0 0.0 0.0 36100dft: gues 1 1 1 3.20E-2 3.30E-2 3.40E-2 3.36E-2 3.37E-2 3.37E-2 3.37E-2 0.0 0.0 0.0 36101dft: xc 5 5 5 0.19 0.19 0.19 0.19 0.19 0.19 3.84E-2 0.0 0.0 0.0 36102dft:xcrho 40 47 55 3.20E-2 3.70E-2 4.00E-2 3.42E-2 3.47E-2 3.52E-2 6.40E-4 0.0 0.0 0.0 36103dft:tabcd 40 47 55 2.00E-2 2.25E-2 2.50E-2 2.14E-2 2.24E-2 2.39E-2 4.34E-4 0.0 0.0 0.0 36104dft:ebf 40 47 55 1.50E-2 1.97E-2 2.50E-2 1.68E-2 1.90E-2 2.38E-2 4.32E-4 0.0 0.0 0.0 36105dft:excf 40 47 55 3.30E-2 3.65E-2 3.90E-2 3.58E-2 3.71E-2 3.92E-2 7.12E-4 0.0 0.0 0.0 36106dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 4.12E-4 4.13E-4 4.14E-4 6.89E-5 0.0 0.0 0.0 36107dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.77E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 36108dft:bld12 5 5 5 0.0 0.0 0.0 5.01E-4 5.01E-4 5.02E-4 1.00E-4 0.0 0.0 0.0 36109dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 1.77E-3 1.77E-3 1.77E-3 3.54E-4 0.0 0.0 0.0 36110dft:fockb 5 5 5 0.19 0.19 0.19 0.19 0.19 0.19 3.85E-2 0.0 0.0 0.0 36111dft:dgemm 41 41 41 0.0 0.0 0.0 1.09E-3 1.13E-3 1.15E-3 2.80E-5 0.0 0.0 0.0 36112dft:scfen 1 1 1 2.00E-3 4.00E-3 5.00E-3 4.70E-3 4.70E-3 4.70E-3 4.70E-3 0.0 0.0 0.0 36113dft:scf 1 1 1 0.23 0.23 0.23 0.24 0.24 0.24 0.24 0.0 0.0 0.0 36114dft:total 1 1 1 0.24 0.24 0.25 0.25 0.25 0.25 0.25 0.0 0.0 0.0 36115 36116 The average no. of pstat calls per process was 2.69D+02 36117 with a timing overhead of 8.07D-05s 36118 36119 36120 Task times cpu: 0.2s wall: 0.3s 36121 36122 36123 NWChem Input Module 36124 ------------------- 36125 36126 36127 36128 NWChem DFT Module 36129 ----------------- 36130 36131 36132 36133 36134 Summary of "ao basis" -> "ao basis" (cartesian) 36135 ------------------------------------------------------------------------------ 36136 Tag Description Shells Functions and Types 36137 ---------------- ------------------------------ ------ --------------------- 36138 Ar user specified 8 19 4s3p1d 36139 36140 36141 Caching 1-el integrals 36142 36143 General Information 36144 ------------------- 36145 SCF calculation type: DFT 36146 Wavefunction type: closed shell. 36147 No. of atoms : 1 36148 No. of electrons : 18 36149 Alpha electrons : 9 36150 Beta electrons : 9 36151 Charge : 0 36152 Spin multiplicity: 1 36153 Use of symmetry is: off; symmetry adaption is: off 36154 Maximum number of iterations: 30 36155 AO basis - number of functions: 19 36156 number of shells: 8 36157 Convergence on energy requested: 1.00D-06 36158 Convergence on density requested: 1.00D-05 36159 Convergence on gradient requested: 5.00D-04 36160 36161 XC Information 36162 -------------- 36163 Slater Exchange Functional 1.000 local 36164 VWN V Correlation Functional 1.000 local 36165 36166 Grid Information 36167 ---------------- 36168 Grid used for XC integration: medium 36169 Radial quadrature: Mura-Knowles 36170 Angular quadrature: Lebedev. 36171 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 36172 --- ---------- --------- --------- --------- 36173 Ar 1.00 88 4.0 590 36174 Grid pruning is: on 36175 Number of quadrature shells: 88 36176 Spatial weights used: Erf1 36177 36178 Convergence Information 36179 ----------------------- 36180 Convergence aids based upon iterative change in 36181 total energy or number of iterations. 36182 Levelshifting, if invoked, occurs when the 36183 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 36184 DIIS, if invoked, will attempt to extrapolate 36185 using up to (NFOCK): 10 stored Fock matrices. 36186 36187 Damping( 0%) Levelshifting(0.5) DIIS 36188 --------------- ------------------- --------------- 36189 dE on: start ASAP start 36190 dE off: 2 iters 30 iters 30 iters 36191 36192 36193 Screening Tolerance Information 36194 ------------------------------- 36195 Density screening/tol_rho: 1.00D-10 36196 AO Gaussian exp screening on grid/accAOfunc: 14 36197 CD Gaussian exp screening on grid/accCDfunc: 20 36198 XC Gaussian exp screening on grid/accXCfunc: 20 36199 Schwarz screening/accCoul: 1.00D-08 36200 36201 ================================== 36202 === Current Density Functional === 36203 ================================== 36204 36205 0.52230000 Hartree-Fock Exchange 36206 1.00000000 M08-HX (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 36207 36208 Superposition of Atomic Density Guess 36209 ------------------------------------- 36210 36211 Sum of atomic energies: -526.71772032 36212 36213 Non-variational initial energy 36214 ------------------------------ 36215 36216 Total energy = -526.717720 36217 1-e energy = -727.986939 36218 2-e energy = 201.269218 36219 HOMO = -0.592639 36220 LUMO = 0.610043 36221 36222 Time after variat. SCF: 22.2 36223 Time prior to 1st pass: 22.2 36224 36225 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 36226 Record size in doubles = 12289 No. of grid_pts per rec = 3070 36227 Max. records in memory = 6 Max. recs in file = 253312716 36228 36229 36230 Memory utilization after 1st SCF pass: 36231 Heap Space remaining (MW): 13.03 13031073 36232 Stack Space remaining (MW): 13.11 13107002 36233 36234 convergence iter energy DeltaE RMS-Dens Diis-err time 36235 ---------------- ----- ----------------- --------- --------- --------- ------ 36236 d= 0,ls=0.0,diis 1 -527.4527663959 -5.27D+02 6.54D-03 1.90D-01 22.2 36237 d= 0,ls=0.0,diis 2 -527.4551366103 -2.37D-03 7.36D-04 1.58D-04 22.2 36238 d= 0,ls=0.0,diis 3 -527.4551475293 -1.09D-05 2.87D-04 2.31D-05 22.3 36239 d= 0,ls=0.0,diis 4 -527.4551502016 -2.67D-06 4.14D-05 7.25D-07 22.3 36240 d= 0,ls=0.0,diis 5 -527.4551502805 -7.89D-08 9.73D-07 2.09D-10 22.4 36241 36242 36243 Total DFT energy = -527.455150280530 36244 One electron energy = -728.102494261325 36245 Coulomb energy = 231.476000232736 36246 Exchange-Corr. energy = -30.828656251940 36247 Nuclear repulsion energy = 0.000000000000 36248 36249 Numeric. integr. density = 18.000000113603 36250 36251 Total iterative time = 0.2s 36252 36253 36254 36255 DFT Final Molecular Orbital Analysis 36256 ------------------------------------ 36257 36258 Vector 1 Occ=2.000000D+00 E=-1.162789D+02 36259 MO Center= 1.1D-18, 1.8D-18, -3.5D-18, r^2= 2.8D-03 36260 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36261 ----- ------------ --------------- ----- ------------ --------------- 36262 1 0.995944 1 Ar s 36263 36264 Vector 2 Occ=2.000000D+00 E=-1.145894D+01 36265 MO Center= 1.6D-17, -5.9D-17, -1.6D-17, r^2= 5.8D-02 36266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36267 ----- ------------ --------------- ----- ------------ --------------- 36268 2 1.045063 1 Ar s 1 -0.311854 1 Ar s 36269 36270 Vector 3 Occ=2.000000D+00 E=-9.017378D+00 36271 MO Center= -2.8D-18, 4.1D-17, -1.4D-17, r^2= 4.9D-02 36272 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36273 ----- ------------ --------------- ----- ------------ --------------- 36274 7 0.822086 1 Ar pz 6 -0.421854 1 Ar py 36275 5 -0.374991 1 Ar px 36276 36277 Vector 4 Occ=2.000000D+00 E=-9.017378D+00 36278 MO Center= -1.1D-17, 2.6D-18, -7.7D-18, r^2= 4.9D-02 36279 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36280 ----- ------------ --------------- ----- ------------ --------------- 36281 5 0.895582 1 Ar px 7 0.435418 1 Ar pz 36282 36283 Vector 5 Occ=2.000000D+00 E=-9.017378D+00 36284 MO Center= -3.9D-18, 3.5D-17, 2.3D-17, r^2= 4.9D-02 36285 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36286 ----- ------------ --------------- ----- ------------ --------------- 36287 6 0.902050 1 Ar py 7 0.359152 1 Ar pz 36288 5 -0.227419 1 Ar px 36289 36290 Vector 6 Occ=2.000000D+00 E=-1.067840D+00 36291 MO Center= 2.8D-17, 1.0D-16, -3.9D-16, r^2= 6.6D-01 36292 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36293 ----- ------------ --------------- ----- ------------ --------------- 36294 3 0.632943 1 Ar s 4 0.468557 1 Ar s 36295 2 0.397893 1 Ar s 36296 36297 Vector 7 Occ=2.000000D+00 E=-4.975459D-01 36298 MO Center= -4.0D-16, 8.2D-17, 3.1D-16, r^2= 9.3D-01 36299 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36300 ----- ------------ --------------- ----- ------------ --------------- 36301 8 0.590551 1 Ar px 10 -0.563209 1 Ar pz 36302 11 0.240708 1 Ar px 5 -0.228861 1 Ar px 36303 13 -0.229564 1 Ar pz 7 0.218265 1 Ar pz 36304 36305 Vector 8 Occ=2.000000D+00 E=-4.975459D-01 36306 MO Center= 2.9D-18, 1.1D-16, -1.2D-16, r^2= 9.3D-01 36307 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36308 ----- ------------ --------------- ----- ------------ --------------- 36309 9 0.811642 1 Ar py 12 0.330825 1 Ar py 36310 6 -0.314542 1 Ar py 36311 36312 Vector 9 Occ=2.000000D+00 E=-4.975459D-01 36313 MO Center= 4.1D-17, 3.9D-17, 9.3D-17, r^2= 9.3D-01 36314 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36315 ----- ------------ --------------- ----- ------------ --------------- 36316 10 0.586502 1 Ar pz 8 0.561200 1 Ar px 36317 13 0.239058 1 Ar pz 11 0.228745 1 Ar px 36318 7 -0.227292 1 Ar pz 5 -0.217486 1 Ar px 36319 36320 Vector 10 Occ=0.000000D+00 E= 4.756496D-01 36321 MO Center= 3.4D-18, -6.7D-17, -1.1D-15, r^2= 2.5D+00 36322 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36323 ----- ------------ --------------- ----- ------------ --------------- 36324 13 1.210131 1 Ar pz 10 -1.060672 1 Ar pz 36325 7 0.295334 1 Ar pz 36326 36327 Vector 11 Occ=0.000000D+00 E= 4.756496D-01 36328 MO Center= 4.0D-16, 6.3D-16, -2.4D-17, r^2= 2.5D+00 36329 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36330 ----- ------------ --------------- ----- ------------ --------------- 36331 12 1.010624 1 Ar py 9 -0.885806 1 Ar py 36332 11 0.668663 1 Ar px 8 -0.586079 1 Ar px 36333 6 0.246644 1 Ar py 5 0.163188 1 Ar px 36334 36335 Vector 12 Occ=0.000000D+00 E= 4.756496D-01 36336 MO Center= 5.6D-16, -5.0D-16, 8.2D-17, r^2= 2.5D+00 36337 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36338 ----- ------------ --------------- ----- ------------ --------------- 36339 11 1.009090 1 Ar px 8 -0.884461 1 Ar px 36340 12 -0.667967 1 Ar py 9 0.585469 1 Ar py 36341 5 0.246269 1 Ar px 6 -0.163018 1 Ar py 36342 36343 Vector 13 Occ=0.000000D+00 E= 5.878948D-01 36344 MO Center= -1.5D-15, -3.0D-16, 9.3D-16, r^2= 1.7D+00 36345 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36346 ----- ------------ --------------- ----- ------------ --------------- 36347 4 1.955180 1 Ar s 3 -1.329212 1 Ar s 36348 14 -0.260633 1 Ar dxx 17 -0.260633 1 Ar dyy 36349 19 -0.260633 1 Ar dzz 36350 36351 Vector 14 Occ=0.000000D+00 E= 1.001404D+00 36352 MO Center= -9.4D-18, -3.3D-17, -1.4D-17, r^2= 5.8D-01 36353 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36354 ----- ------------ --------------- ----- ------------ --------------- 36355 19 0.989198 1 Ar dzz 14 -0.620491 1 Ar dxx 36356 17 -0.368707 1 Ar dyy 36357 36358 Vector 15 Occ=0.000000D+00 E= 1.001404D+00 36359 MO Center= 1.5D-16, 8.3D-17, 1.8D-17, r^2= 5.8D-01 36360 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36361 ----- ------------ --------------- ----- ------------ --------------- 36362 17 0.929256 1 Ar dyy 14 -0.783976 1 Ar dxx 36363 36364 Vector 16 Occ=0.000000D+00 E= 1.001404D+00 36365 MO Center= 8.1D-17, 2.0D-17, 1.7D-17, r^2= 5.8D-01 36366 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36367 ----- ------------ --------------- ----- ------------ --------------- 36368 15 1.547640 1 Ar dxy 18 0.713354 1 Ar dyz 36369 16 0.307427 1 Ar dxz 36370 36371 Vector 17 Occ=0.000000D+00 E= 1.001404D+00 36372 MO Center= 4.6D-16, -5.3D-17, 1.8D-16, r^2= 5.8D-01 36373 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36374 ----- ------------ --------------- ----- ------------ --------------- 36375 16 1.704420 1 Ar dxz 15 -0.285435 1 Ar dxy 36376 36377 Vector 18 Occ=0.000000D+00 E= 1.001404D+00 36378 MO Center= -3.3D-17, 8.5D-18, 7.1D-17, r^2= 5.8D-01 36379 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36380 ----- ------------ --------------- ----- ------------ --------------- 36381 18 1.573879 1 Ar dyz 15 -0.722309 1 Ar dxy 36382 36383 Vector 19 Occ=0.000000D+00 E= 4.371836D+00 36384 MO Center= 4.6D-17, 3.9D-17, 4.5D-17, r^2= 6.5D-01 36385 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36386 ----- ------------ --------------- ----- ------------ --------------- 36387 3 3.830837 1 Ar s 14 -2.024407 1 Ar dxx 36388 17 -2.024407 1 Ar dyy 19 -2.024407 1 Ar dzz 36389 4 0.911584 1 Ar s 2 0.680880 1 Ar s 36390 1 -0.198186 1 Ar s 36391 36392 ----------------------- 36393 Performance information 36394 ----------------------- 36395 36396 Timer overhead = 4.00D-07 seconds/call 36397 36398 Nr. of calls CPU time (s) Wall time (s) GFlops 36399 --------------- ------------------- ------------------------------ ------------------- 36400Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 36401dft: 1-e 5 5 5 0.0 0.0 0.0 2.27E-4 2.28E-4 2.29E-4 4.58E-5 0.0 0.0 0.0 36402dft: gues 1 1 1 3.20E-2 3.27E-2 3.40E-2 3.39E-2 3.40E-2 3.40E-2 3.40E-2 0.0 0.0 0.0 36403dft: xc 5 5 5 0.18 0.18 0.18 0.18 0.18 0.18 3.60E-2 0.0 0.0 0.0 36404dft:xcrho 35 47 60 3.50E-2 3.62E-2 3.80E-2 3.25E-2 3.47E-2 3.67E-2 6.12E-4 0.0 0.0 0.0 36405dft:tabcd 35 47 60 1.80E-2 2.27E-2 2.60E-2 2.19E-2 2.24E-2 2.28E-2 3.81E-4 0.0 0.0 0.0 36406dft:ebf 35 47 60 1.30E-2 1.75E-2 2.20E-2 1.74E-2 1.89E-2 2.21E-2 3.69E-4 0.0 0.0 0.0 36407dft:excf 35 47 60 2.80E-2 3.02E-2 3.20E-2 3.02E-2 3.11E-2 3.25E-2 5.41E-4 0.0 0.0 0.0 36408dft:diag 6 6 6 0.0 0.0 0.0 4.04E-4 4.05E-4 4.07E-4 6.79E-5 0.0 0.0 0.0 36409dft:vcoul 5 5 5 0.0 0.0 0.0 3.53E-5 3.76E-5 4.05E-5 8.11E-6 0.0 0.0 0.0 36410dft:bld12 5 5 5 2.00E-3 2.00E-3 2.00E-3 5.10E-4 5.11E-4 5.11E-4 1.02E-4 0.0 0.0 0.0 36411dft:diis 5 5 5 4.00E-3 4.25E-3 5.00E-3 1.78E-3 1.79E-3 1.79E-3 3.58E-4 0.0 0.0 0.0 36412dft:fockb 5 5 5 0.18 0.18 0.18 0.18 0.18 0.18 3.61E-2 0.0 0.0 0.0 36413dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.10E-3 1.14E-3 1.16E-3 2.82E-5 0.0 0.0 0.0 36414dft:scfen 1 1 1 0.0 3.50E-3 5.00E-3 4.59E-3 4.59E-3 4.59E-3 4.59E-3 0.0 0.0 0.0 36415dft:scf 1 1 1 0.22 0.22 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 36416dft:total 1 1 1 0.23 0.23 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 36417 36418 The average no. of pstat calls per process was 2.69D+02 36419 with a timing overhead of 1.08D-04s 36420 36421 36422 Task times cpu: 0.2s wall: 0.2s 36423 36424 36425 NWChem Input Module 36426 ------------------- 36427 36428 36429 36430 NWChem DFT Module 36431 ----------------- 36432 36433 36434 36435 36436 Summary of "ao basis" -> "ao basis" (cartesian) 36437 ------------------------------------------------------------------------------ 36438 Tag Description Shells Functions and Types 36439 ---------------- ------------------------------ ------ --------------------- 36440 Ar user specified 8 19 4s3p1d 36441 36442 36443 Caching 1-el integrals 36444 36445 General Information 36446 ------------------- 36447 SCF calculation type: DFT 36448 Wavefunction type: closed shell. 36449 No. of atoms : 1 36450 No. of electrons : 18 36451 Alpha electrons : 9 36452 Beta electrons : 9 36453 Charge : 0 36454 Spin multiplicity: 1 36455 Use of symmetry is: off; symmetry adaption is: off 36456 Maximum number of iterations: 30 36457 AO basis - number of functions: 19 36458 number of shells: 8 36459 Convergence on energy requested: 1.00D-06 36460 Convergence on density requested: 1.00D-05 36461 Convergence on gradient requested: 5.00D-04 36462 36463 XC Information 36464 -------------- 36465 Slater Exchange Functional 1.000 local 36466 VWN V Correlation Functional 1.000 local 36467 36468 Grid Information 36469 ---------------- 36470 Grid used for XC integration: medium 36471 Radial quadrature: Mura-Knowles 36472 Angular quadrature: Lebedev. 36473 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 36474 --- ---------- --------- --------- --------- 36475 Ar 1.00 88 4.0 590 36476 Grid pruning is: on 36477 Number of quadrature shells: 88 36478 Spatial weights used: Erf1 36479 36480 Convergence Information 36481 ----------------------- 36482 Convergence aids based upon iterative change in 36483 total energy or number of iterations. 36484 Levelshifting, if invoked, occurs when the 36485 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 36486 DIIS, if invoked, will attempt to extrapolate 36487 using up to (NFOCK): 10 stored Fock matrices. 36488 36489 Damping( 0%) Levelshifting(0.5) DIIS 36490 --------------- ------------------- --------------- 36491 dE on: start ASAP start 36492 dE off: 2 iters 30 iters 30 iters 36493 36494 36495 Screening Tolerance Information 36496 ------------------------------- 36497 Density screening/tol_rho: 1.00D-10 36498 AO Gaussian exp screening on grid/accAOfunc: 14 36499 CD Gaussian exp screening on grid/accCDfunc: 20 36500 XC Gaussian exp screening on grid/accXCfunc: 20 36501 Schwarz screening/accCoul: 1.00D-08 36502 36503 ================================== 36504 === Current Density Functional === 36505 ================================== 36506 36507 0.56790000 Hartree-Fock Exchange 36508 1.00000000 M08-SO (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 36509 36510 Superposition of Atomic Density Guess 36511 ------------------------------------- 36512 36513 Sum of atomic energies: -526.71772032 36514 36515 Non-variational initial energy 36516 ------------------------------ 36517 36518 Total energy = -526.717720 36519 1-e energy = -727.986939 36520 2-e energy = 201.269218 36521 HOMO = -0.592639 36522 LUMO = 0.610043 36523 36524 Time after variat. SCF: 22.4 36525 Time prior to 1st pass: 22.4 36526 36527 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 36528 Record size in doubles = 12289 No. of grid_pts per rec = 3070 36529 Max. records in memory = 6 Max. recs in file = 253312716 36530 36531 36532 Memory utilization after 1st SCF pass: 36533 Heap Space remaining (MW): 13.03 13031073 36534 Stack Space remaining (MW): 13.11 13107002 36535 36536 convergence iter energy DeltaE RMS-Dens Diis-err time 36537 ---------------- ----- ----------------- --------- --------- --------- ------ 36538 d= 0,ls=0.0,diis 1 -527.4492359048 -5.27D+02 7.83D-03 2.59D-01 22.4 36539 d= 0,ls=0.0,diis 2 -527.4530073879 -3.77D-03 7.23D-04 1.74D-04 22.5 36540 d= 0,ls=0.0,diis 3 -527.4530177582 -1.04D-05 3.05D-04 2.46D-05 22.5 36541 d= 0,ls=0.0,diis 4 -527.4530206422 -2.88D-06 5.12D-05 1.09D-06 22.6 36542 d= 0,ls=0.0,diis 5 -527.4530207647 -1.22D-07 3.59D-07 4.50D-11 22.6 36543 36544 36545 Total DFT energy = -527.453020764729 36546 One electron energy = -728.081620773388 36547 Coulomb energy = 231.449052538003 36548 Exchange-Corr. energy = -30.820452529344 36549 Nuclear repulsion energy = 0.000000000000 36550 36551 Numeric. integr. density = 18.000000114089 36552 36553 Total iterative time = 0.2s 36554 36555 36556 36557 DFT Final Molecular Orbital Analysis 36558 ------------------------------------ 36559 36560 Vector 1 Occ=2.000000D+00 E=-1.162011D+02 36561 MO Center= 4.0D-18, -3.8D-18, -5.1D-18, r^2= 2.8D-03 36562 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36563 ----- ------------ --------------- ----- ------------ --------------- 36564 1 0.996012 1 Ar s 36565 36566 Vector 2 Occ=2.000000D+00 E=-1.144360D+01 36567 MO Center= 1.3D-17, -7.5D-17, -4.9D-18, r^2= 5.8D-02 36568 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36569 ----- ------------ --------------- ----- ------------ --------------- 36570 2 1.043117 1 Ar s 1 -0.311073 1 Ar s 36571 36572 Vector 3 Occ=2.000000D+00 E=-9.014595D+00 36573 MO Center= -2.3D-17, 4.8D-17, -5.7D-17, r^2= 4.9D-02 36574 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36575 ----- ------------ --------------- ----- ------------ --------------- 36576 6 0.744493 1 Ar py 7 -0.639008 1 Ar pz 36577 5 -0.175628 1 Ar px 36578 36579 Vector 4 Occ=2.000000D+00 E=-9.014595D+00 36580 MO Center= 9.8D-19, 1.7D-17, 9.2D-18, r^2= 4.9D-02 36581 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36582 ----- ------------ --------------- ----- ------------ --------------- 36583 5 0.897443 1 Ar px 7 -0.410269 1 Ar pz 36584 36585 Vector 5 Occ=2.000000D+00 E=-9.014595D+00 36586 MO Center= 1.2D-17, 1.9D-17, 4.4D-17, r^2= 4.9D-02 36587 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36588 ----- ------------ --------------- ----- ------------ --------------- 36589 6 0.647654 1 Ar py 7 0.645596 1 Ar pz 36590 5 0.396479 1 Ar px 36591 36592 Vector 6 Occ=2.000000D+00 E=-1.070459D+00 36593 MO Center= 1.3D-15, 1.9D-15, 1.6D-15, r^2= 6.6D-01 36594 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36595 ----- ------------ --------------- ----- ------------ --------------- 36596 3 0.642491 1 Ar s 4 0.462391 1 Ar s 36597 2 0.400101 1 Ar s 36598 36599 Vector 7 Occ=2.000000D+00 E=-5.005259D-01 36600 MO Center= -1.7D-16, -1.2D-16, 4.2D-16, r^2= 9.3D-01 36601 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36602 ----- ------------ --------------- ----- ------------ --------------- 36603 10 0.603971 1 Ar pz 8 -0.474691 1 Ar px 36604 9 -0.273785 1 Ar py 13 0.246910 1 Ar pz 36605 7 -0.234686 1 Ar pz 11 -0.194059 1 Ar px 36606 5 0.184452 1 Ar px 36607 36608 Vector 8 Occ=2.000000D+00 E=-5.005259D-01 36609 MO Center= 7.5D-16, -2.1D-15, -3.9D-16, r^2= 9.3D-01 36610 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36611 ----- ------------ --------------- ----- ------------ --------------- 36612 9 0.762387 1 Ar py 12 0.311672 1 Ar py 36613 6 -0.296242 1 Ar py 8 -0.246553 1 Ar px 36614 10 0.151818 1 Ar pz 36615 36616 Vector 9 Occ=2.000000D+00 E=-5.005259D-01 36617 MO Center= -2.7D-15, -4.2D-16, -2.2D-15, r^2= 9.3D-01 36618 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36619 ----- ------------ --------------- ----- ------------ --------------- 36620 8 0.615590 1 Ar px 10 0.526537 1 Ar pz 36621 11 0.251660 1 Ar px 5 -0.239201 1 Ar px 36622 13 0.215254 1 Ar pz 7 -0.204597 1 Ar pz 36623 36624 Vector 10 Occ=0.000000D+00 E= 4.681257D-01 36625 MO Center= -7.2D-16, 6.8D-15, -2.3D-15, r^2= 2.5D+00 36626 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36627 ----- ------------ --------------- ----- ------------ --------------- 36628 12 1.146501 1 Ar py 9 -1.005522 1 Ar py 36629 13 -0.368690 1 Ar pz 10 0.323354 1 Ar pz 36630 6 0.280782 1 Ar py 36631 36632 Vector 11 Occ=0.000000D+00 E= 4.681257D-01 36633 MO Center= -2.9D-15, 1.5D-15, 5.4D-15, r^2= 2.5D+00 36634 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36635 ----- ------------ --------------- ----- ------------ --------------- 36636 13 1.051404 1 Ar pz 10 -0.922119 1 Ar pz 36637 11 -0.535069 1 Ar px 8 0.469275 1 Ar px 36638 12 0.276162 1 Ar py 7 0.257492 1 Ar pz 36639 9 -0.242204 1 Ar py 36640 36641 Vector 12 Occ=0.000000D+00 E= 4.681257D-01 36642 MO Center= 1.1D-14, 2.9D-15, 5.0D-15, r^2= 2.5D+00 36643 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36644 ----- ------------ --------------- ----- ------------ --------------- 36645 11 1.078933 1 Ar px 8 -0.946263 1 Ar px 36646 13 0.476059 1 Ar pz 10 -0.417521 1 Ar pz 36647 12 0.278001 1 Ar py 5 0.264234 1 Ar px 36648 9 -0.243817 1 Ar py 36649 36650 Vector 13 Occ=0.000000D+00 E= 5.707265D-01 36651 MO Center= -7.0D-15, -1.0D-14, -7.5D-15, r^2= 1.7D+00 36652 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36653 ----- ------------ --------------- ----- ------------ --------------- 36654 4 1.962495 1 Ar s 3 -1.303176 1 Ar s 36655 14 -0.273109 1 Ar dxx 17 -0.273109 1 Ar dyy 36656 19 -0.273109 1 Ar dzz 36657 36658 Vector 14 Occ=0.000000D+00 E= 9.959925D-01 36659 MO Center= 3.2D-16, -3.7D-17, 2.8D-16, r^2= 5.8D-01 36660 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36661 ----- ------------ --------------- ----- ------------ --------------- 36662 14 0.989250 1 Ar dxx 19 -0.605557 1 Ar dzz 36663 17 -0.383693 1 Ar dyy 36664 36665 Vector 15 Occ=0.000000D+00 E= 9.959925D-01 36666 MO Center= 9.7D-18, 8.7D-17, -8.0D-18, r^2= 5.8D-01 36667 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36668 ----- ------------ --------------- ----- ------------ --------------- 36669 18 1.699428 1 Ar dyz 16 0.209772 1 Ar dxz 36670 15 0.177380 1 Ar dxy 36671 36672 Vector 16 Occ=0.000000D+00 E= 9.959925D-01 36673 MO Center= 6.5D-17, -1.7D-16, 1.8D-16, r^2= 5.8D-01 36674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36675 ----- ------------ --------------- ----- ------------ --------------- 36676 17 0.894590 1 Ar dyy 19 -0.754181 1 Ar dzz 36677 16 -0.447518 1 Ar dxz 36678 36679 Vector 17 Occ=0.000000D+00 E= 9.959925D-01 36680 MO Center= 2.1D-16, -6.7D-17, -2.6D-16, r^2= 5.8D-01 36681 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36682 ----- ------------ --------------- ----- ------------ --------------- 36683 16 1.654706 1 Ar dxz 18 -0.257630 1 Ar dyz 36684 19 -0.224477 1 Ar dzz 17 0.214325 1 Ar dyy 36685 36686 Vector 18 Occ=0.000000D+00 E= 9.959925D-01 36687 MO Center= -7.8D-17, -6.7D-17, 2.9D-18, r^2= 5.8D-01 36688 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36689 ----- ------------ --------------- ----- ------------ --------------- 36690 15 1.717650 1 Ar dxy 18 -0.176392 1 Ar dyz 36691 36692 Vector 19 Occ=0.000000D+00 E= 4.278750D+00 36693 MO Center= -3.1D-17, -1.2D-17, 9.7D-18, r^2= 6.4D-01 36694 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36695 ----- ------------ --------------- ----- ------------ --------------- 36696 3 3.838210 1 Ar s 14 -2.022780 1 Ar dxx 36697 17 -2.022780 1 Ar dyy 19 -2.022780 1 Ar dzz 36698 4 0.898927 1 Ar s 2 0.682588 1 Ar s 36699 1 -0.199189 1 Ar s 36700 36701 ----------------------- 36702 Performance information 36703 ----------------------- 36704 36705 Timer overhead = 5.00D-07 seconds/call 36706 36707 Nr. of calls CPU time (s) Wall time (s) GFlops 36708 --------------- ------------------- ------------------------------ ------------------- 36709Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 36710dft: 1-e 5 5 5 0.0 0.0 0.0 2.28E-4 2.30E-4 2.31E-4 4.62E-5 0.0 0.0 0.0 36711dft: gues 1 1 1 3.20E-2 3.27E-2 3.40E-2 3.36E-2 3.36E-2 3.36E-2 3.36E-2 0.0 0.0 0.0 36712dft: xc 5 5 5 0.17 0.18 0.18 0.18 0.18 0.18 3.61E-2 0.0 0.0 0.0 36713dft:xcrho 35 47 60 3.20E-2 3.50E-2 3.70E-2 3.22E-2 3.44E-2 3.67E-2 6.12E-4 0.0 0.0 0.0 36714dft:tabcd 35 47 60 2.10E-2 2.32E-2 2.50E-2 2.16E-2 2.24E-2 2.33E-2 3.88E-4 0.0 0.0 0.0 36715dft:ebf 35 47 60 1.60E-2 1.80E-2 2.30E-2 1.72E-2 1.89E-2 2.20E-2 3.66E-4 0.0 0.0 0.0 36716dft:excf 35 47 60 2.80E-2 2.95E-2 3.10E-2 3.00E-2 3.12E-2 3.20E-2 5.33E-4 0.0 0.0 0.0 36717dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 4.08E-4 4.09E-4 4.10E-4 6.84E-5 0.0 0.0 0.0 36718dft:vcoul 5 5 5 0.0 0.0 0.0 3.55E-5 3.74E-5 3.96E-5 7.92E-6 0.0 0.0 0.0 36719dft:bld12 5 5 5 0.0 0.0 0.0 5.20E-4 5.22E-4 5.24E-4 1.05E-4 0.0 0.0 0.0 36720dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.79E-3 1.79E-3 1.80E-3 3.59E-4 0.0 0.0 0.0 36721dft:fockb 5 5 5 0.17 0.18 0.18 0.18 0.18 0.18 3.61E-2 0.0 0.0 0.0 36722dft:dgemm 41 41 41 0.0 0.0 0.0 1.12E-3 1.16E-3 1.17E-3 2.86E-5 0.0 0.0 0.0 36723dft:scfen 1 1 1 1.00E-3 3.75E-3 5.00E-3 4.74E-3 4.74E-3 4.74E-3 4.74E-3 0.0 0.0 0.0 36724dft:scf 1 1 1 0.21 0.22 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 36725dft:total 1 1 1 0.23 0.23 0.24 0.24 0.24 0.24 0.24 0.0 0.0 0.0 36726 36727 The average no. of pstat calls per process was 2.69D+02 36728 with a timing overhead of 1.34D-04s 36729 36730 36731 Task times cpu: 0.2s wall: 0.2s 36732 36733 36734 NWChem Input Module 36735 ------------------- 36736 36737 36738 36739 NWChem DFT Module 36740 ----------------- 36741 36742 36743 36744 36745 Summary of "ao basis" -> "ao basis" (cartesian) 36746 ------------------------------------------------------------------------------ 36747 Tag Description Shells Functions and Types 36748 ---------------- ------------------------------ ------ --------------------- 36749 Ar user specified 8 19 4s3p1d 36750 36751 36752 Caching 1-el integrals 36753 36754 General Information 36755 ------------------- 36756 SCF calculation type: DFT 36757 Wavefunction type: closed shell. 36758 No. of atoms : 1 36759 No. of electrons : 18 36760 Alpha electrons : 9 36761 Beta electrons : 9 36762 Charge : 0 36763 Spin multiplicity: 1 36764 Use of symmetry is: off; symmetry adaption is: off 36765 Maximum number of iterations: 30 36766 AO basis - number of functions: 19 36767 number of shells: 8 36768 Convergence on energy requested: 1.00D-06 36769 Convergence on density requested: 1.00D-05 36770 Convergence on gradient requested: 5.00D-04 36771 36772 XC Information 36773 -------------- 36774 Slater Exchange Functional 1.000 local 36775 VWN V Correlation Functional 1.000 local 36776 36777 Grid Information 36778 ---------------- 36779 Grid used for XC integration: medium 36780 Radial quadrature: Mura-Knowles 36781 Angular quadrature: Lebedev. 36782 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 36783 --- ---------- --------- --------- --------- 36784 Ar 1.00 88 4.0 590 36785 Grid pruning is: on 36786 Number of quadrature shells: 88 36787 Spatial weights used: Erf1 36788 36789 Convergence Information 36790 ----------------------- 36791 Convergence aids based upon iterative change in 36792 total energy or number of iterations. 36793 Levelshifting, if invoked, occurs when the 36794 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 36795 DIIS, if invoked, will attempt to extrapolate 36796 using up to (NFOCK): 10 stored Fock matrices. 36797 36798 Damping( 0%) Levelshifting(0.5) DIIS 36799 --------------- ------------------- --------------- 36800 dE on: start ASAP start 36801 dE off: 2 iters 30 iters 30 iters 36802 36803 36804 Screening Tolerance Information 36805 ------------------------------- 36806 Density screening/tol_rho: 1.00D-10 36807 AO Gaussian exp screening on grid/accAOfunc: 14 36808 CD Gaussian exp screening on grid/accCDfunc: 20 36809 XC Gaussian exp screening on grid/accXCfunc: 20 36810 Schwarz screening/accCoul: 1.00D-08 36811 36812 ================================== 36813 === Current Density Functional === 36814 ================================== 36815 36816 1.00000000 M11-L (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 36817 36818 Superposition of Atomic Density Guess 36819 ------------------------------------- 36820 36821 Sum of atomic energies: -526.71772032 36822 36823 Non-variational initial energy 36824 ------------------------------ 36825 36826 Total energy = -526.717720 36827 1-e energy = -727.986939 36828 2-e energy = 201.269218 36829 HOMO = -0.592639 36830 LUMO = 0.610043 36831 36832 Time after variat. SCF: 22.6 36833 Time prior to 1st pass: 22.6 36834 36835 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 36836 Record size in doubles = 12289 No. of grid_pts per rec = 3070 36837 Max. records in memory = 6 Max. recs in file = 253312716 36838 36839 36840 Memory utilization after 1st SCF pass: 36841 Heap Space remaining (MW): 13.03 13031073 36842 Stack Space remaining (MW): 13.11 13107002 36843 36844 convergence iter energy DeltaE RMS-Dens Diis-err time 36845 ---------------- ----- ----------------- --------- --------- --------- ------ 36846 d= 0,ls=0.0,diis 1 -527.3694191592 -5.27D+02 2.33D-02 7.84D-01 22.7 36847 d= 0,ls=0.0,diis 2 -527.3808669205 -1.14D-02 6.22D-03 5.44D-03 22.7 36848 d= 0,ls=0.0,diis 3 -527.3812425190 -3.76D-04 2.44D-03 1.96D-03 22.7 36849 d= 0,ls=0.0,diis 4 -527.3814885957 -2.46D-04 5.29D-05 8.21D-07 22.8 36850 d= 0,ls=0.0,diis 5 -527.3814887170 -1.21D-07 1.11D-06 4.53D-10 22.8 36851 36852 36853 Total DFT energy = -527.381488717034 36854 One electron energy = -728.773707384360 36855 Coulomb energy = 232.250675939819 36856 Exchange-Corr. energy = -30.858457272494 36857 Nuclear repulsion energy = 0.000000000000 36858 36859 Numeric. integr. density = 18.000000114925 36860 36861 Total iterative time = 0.2s 36862 36863 36864 36865 DFT Final Molecular Orbital Analysis 36866 ------------------------------------ 36867 36868 Vector 1 Occ=2.000000D+00 E=-1.155549D+02 36869 MO Center= -1.6D-19, 1.7D-18, 1.6D-18, r^2= 2.8D-03 36870 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36871 ----- ------------ --------------- ----- ------------ --------------- 36872 1 0.997595 1 Ar s 36873 36874 Vector 2 Occ=2.000000D+00 E=-1.160081D+01 36875 MO Center= -2.7D-17, 2.4D-17, -1.7D-16, r^2= 5.5D-02 36876 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36877 ----- ------------ --------------- ----- ------------ --------------- 36878 2 1.065829 1 Ar s 1 -0.315089 1 Ar s 36879 36880 Vector 3 Occ=2.000000D+00 E=-8.646279D+00 36881 MO Center= -6.0D-17, -6.5D-18, 3.0D-17, r^2= 5.0D-02 36882 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36883 ----- ------------ --------------- ----- ------------ --------------- 36884 5 0.722845 1 Ar px 7 -0.630376 1 Ar pz 36885 6 0.266059 1 Ar py 36886 36887 Vector 4 Occ=2.000000D+00 E=-8.646279D+00 36888 MO Center= 1.9D-17, 5.9D-17, 1.2D-16, r^2= 5.0D-02 36889 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36890 ----- ------------ --------------- ----- ------------ --------------- 36891 7 0.751114 1 Ar pz 5 0.500709 1 Ar px 36892 6 0.419267 1 Ar py 36893 36894 Vector 5 Occ=2.000000D+00 E=-8.646279D+00 36895 MO Center= 2.4D-17, -2.2D-17, -4.1D-18, r^2= 5.0D-02 36896 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36897 ----- ------------ --------------- ----- ------------ --------------- 36898 6 0.862609 1 Ar py 5 -0.466318 1 Ar px 36899 7 -0.170645 1 Ar pz 36900 36901 Vector 6 Occ=2.000000D+00 E=-9.932318D-01 36902 MO Center= 2.4D-15, 2.7D-15, 2.5D-15, r^2= 6.3D-01 36903 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36904 ----- ------------ --------------- ----- ------------ --------------- 36905 3 0.696027 1 Ar s 4 0.414595 1 Ar s 36906 2 0.383776 1 Ar s 36907 36908 Vector 7 Occ=2.000000D+00 E=-4.053839D-01 36909 MO Center= 5.4D-16, 4.7D-16, 8.3D-16, r^2= 9.3D-01 36910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36911 ----- ------------ --------------- ----- ------------ --------------- 36912 9 0.636309 1 Ar py 10 -0.505987 1 Ar pz 36913 12 0.261533 1 Ar py 6 -0.249511 1 Ar py 36914 13 -0.207969 1 Ar pz 7 0.198409 1 Ar pz 36915 36916 Vector 8 Occ=2.000000D+00 E=-4.053839D-01 36917 MO Center= 2.0D-16, 7.5D-16, 6.5D-16, r^2= 9.3D-01 36918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36919 ----- ------------ --------------- ----- ------------ --------------- 36920 8 0.686691 1 Ar px 10 -0.366029 1 Ar pz 36921 11 0.282241 1 Ar px 5 -0.269267 1 Ar px 36922 9 -0.240051 1 Ar py 13 -0.150444 1 Ar pz 36923 36924 Vector 9 Occ=2.000000D+00 E=-4.053839D-01 36925 MO Center= -3.0D-15, -2.9D-15, -3.8D-15, r^2= 9.3D-01 36926 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36927 ----- ------------ --------------- ----- ------------ --------------- 36928 10 0.522633 1 Ar pz 9 0.447921 1 Ar py 36929 8 0.435164 1 Ar px 13 0.214811 1 Ar pz 36930 7 -0.204936 1 Ar pz 12 0.184103 1 Ar py 36931 11 0.178859 1 Ar px 6 -0.175640 1 Ar py 36932 5 -0.170637 1 Ar px 36933 36934 Vector 10 Occ=0.000000D+00 E= 4.124949D-01 36935 MO Center= 5.1D-16, 8.2D-16, 7.5D-16, r^2= 2.5D+00 36936 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36937 ----- ------------ --------------- ----- ------------ --------------- 36938 12 0.870026 1 Ar py 9 -0.763892 1 Ar py 36939 13 0.744073 1 Ar pz 10 -0.653304 1 Ar pz 36940 11 0.395657 1 Ar px 8 -0.347391 1 Ar px 36941 6 0.214622 1 Ar py 7 0.183551 1 Ar pz 36942 36943 Vector 11 Occ=0.000000D+00 E= 4.124949D-01 36944 MO Center= -2.9D-15, 1.6D-15, 5.0D-16, r^2= 2.5D+00 36945 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36946 ----- ------------ --------------- ----- ------------ --------------- 36947 11 1.128652 1 Ar px 8 -0.990968 1 Ar px 36948 12 -0.428248 1 Ar py 9 0.376006 1 Ar py 36949 5 0.278421 1 Ar px 36950 36951 Vector 12 Occ=0.000000D+00 E= 4.124949D-01 36952 MO Center= -8.0D-16, -3.8D-15, 5.8D-15, r^2= 2.5D+00 36953 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36954 ----- ------------ --------------- ----- ------------ --------------- 36955 13 0.950582 1 Ar pz 10 -0.834621 1 Ar pz 36956 12 -0.725805 1 Ar py 9 0.637264 1 Ar py 36957 7 0.234494 1 Ar pz 11 -0.191665 1 Ar px 36958 6 -0.179045 1 Ar py 8 0.168283 1 Ar px 36959 36960 Vector 13 Occ=0.000000D+00 E= 5.071937D-01 36961 MO Center= 5.7D-15, 4.4D-15, -4.1D-15, r^2= 1.7D+00 36962 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36963 ----- ------------ --------------- ----- ------------ --------------- 36964 4 1.960430 1 Ar s 3 -1.342599 1 Ar s 36965 14 -0.242720 1 Ar dxx 17 -0.242720 1 Ar dyy 36966 19 -0.242720 1 Ar dzz 36967 36968 Vector 14 Occ=0.000000D+00 E= 8.747529D-01 36969 MO Center= 1.1D-17, -1.2D-15, -3.0D-16, r^2= 5.8D-01 36970 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36971 ----- ------------ --------------- ----- ------------ --------------- 36972 17 0.970553 1 Ar dyy 19 -0.687224 1 Ar dzz 36973 14 -0.283329 1 Ar dxx 36974 36975 Vector 15 Occ=0.000000D+00 E= 8.747529D-01 36976 MO Center= -9.7D-16, -1.1D-15, -1.3D-15, r^2= 5.8D-01 36977 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36978 ----- ------------ --------------- ----- ------------ --------------- 36979 18 1.242573 1 Ar dyz 15 1.140767 1 Ar dxy 36980 14 -0.225886 1 Ar dxx 36981 36982 Vector 16 Occ=0.000000D+00 E= 8.747529D-01 36983 MO Center= -1.2D-15, -1.1D-16, -4.3D-16, r^2= 5.8D-01 36984 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36985 ----- ------------ --------------- ----- ------------ --------------- 36986 14 0.930794 1 Ar dxx 19 -0.713264 1 Ar dzz 36987 15 0.306256 1 Ar dxy 18 0.242447 1 Ar dyz 36988 17 -0.217530 1 Ar dyy 36989 36990 Vector 17 Occ=0.000000D+00 E= 8.747529D-01 36991 MO Center= -6.2D-16, -1.8D-17, -8.0D-16, r^2= 5.8D-01 36992 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36993 ----- ------------ --------------- ----- ------------ --------------- 36994 16 1.710243 1 Ar dxz 15 0.189636 1 Ar dxy 36995 18 -0.186609 1 Ar dyz 36996 36997 Vector 18 Occ=0.000000D+00 E= 8.747529D-01 36998 MO Center= -1.2D-16, -8.4D-16, 7.7D-17, r^2= 5.8D-01 36999 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37000 ----- ------------ --------------- ----- ------------ --------------- 37001 15 1.248856 1 Ar dxy 18 -1.167150 1 Ar dyz 37002 16 -0.266445 1 Ar dxz 37003 37004 Vector 19 Occ=0.000000D+00 E= 4.304602D+00 37005 MO Center= -2.7D-17, -5.9D-17, -4.9D-17, r^2= 6.6D-01 37006 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37007 ----- ------------ --------------- ----- ------------ --------------- 37008 3 3.813388 1 Ar s 14 -2.026058 1 Ar dxx 37009 17 -2.026058 1 Ar dyy 19 -2.026058 1 Ar dzz 37010 4 0.926283 1 Ar s 2 0.656348 1 Ar s 37011 1 -0.188082 1 Ar s 37012 37013 ----------------------- 37014 Performance information 37015 ----------------------- 37016 37017 Timer overhead = 2.00D-07 seconds/call 37018 37019 Nr. of calls CPU time (s) Wall time (s) GFlops 37020 --------------- ------------------- ------------------------------ ------------------- 37021Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 37022dft: 1-e 5 5 5 0.0 0.0 0.0 2.28E-4 2.37E-4 2.55E-4 5.10E-5 0.0 0.0 0.0 37023dft: gues 1 1 1 3.20E-2 3.25E-2 3.40E-2 3.33E-2 3.33E-2 3.33E-2 3.33E-2 0.0 0.0 0.0 37024dft: xc 5 5 5 0.17 0.18 0.18 0.18 0.18 0.18 3.57E-2 0.0 0.0 0.0 37025dft:xcrho 35 47 60 3.40E-2 3.62E-2 3.80E-2 3.41E-2 3.47E-2 3.55E-2 5.91E-4 0.0 0.0 0.0 37026dft:tabcd 35 47 60 2.00E-2 2.20E-2 2.40E-2 2.12E-2 2.23E-2 2.39E-2 3.98E-4 0.0 0.0 0.0 37027dft:ebf 35 47 60 1.60E-2 1.97E-2 2.60E-2 1.69E-2 1.90E-2 2.37E-2 3.95E-4 0.0 0.0 0.0 37028dft:excf 35 47 60 3.40E-2 3.50E-2 3.60E-2 3.62E-2 3.75E-2 3.91E-2 6.52E-4 0.0 0.0 0.0 37029dft:diag 6 6 6 0.0 5.00E-4 1.00E-3 4.13E-4 4.15E-4 4.16E-4 6.94E-5 0.0 0.0 0.0 37030dft:vcoul 5 5 5 0.0 0.0 0.0 3.93E-5 4.04E-5 4.15E-5 8.30E-6 0.0 0.0 0.0 37031dft:bld12 5 5 5 0.0 0.0 0.0 5.01E-4 5.02E-4 5.02E-4 1.00E-4 0.0 0.0 0.0 37032dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.77E-3 1.77E-3 1.78E-3 3.55E-4 0.0 0.0 0.0 37033dft:fockb 5 5 5 0.17 0.18 0.18 0.18 0.18 0.18 3.58E-2 0.0 0.0 0.0 37034dft:dgemm 41 41 41 0.0 5.00E-4 1.00E-3 1.10E-3 1.14E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 37035dft:scfen 1 1 1 1.00E-3 3.75E-3 5.00E-3 4.86E-3 4.86E-3 4.86E-3 4.86E-3 0.0 0.0 0.0 37036dft:scf 1 1 1 0.21 0.22 0.22 0.22 0.22 0.22 0.22 0.0 0.0 0.0 37037dft:total 1 1 1 0.23 0.23 0.23 0.24 0.24 0.24 0.24 0.0 0.0 0.0 37038 37039 The average no. of pstat calls per process was 2.69D+02 37040 with a timing overhead of 5.38D-05s 37041 37042 37043 Task times cpu: 0.2s wall: 0.2s 37044 37045 37046 NWChem Input Module 37047 ------------------- 37048 37049 37050 37051 NWChem DFT Module 37052 ----------------- 37053 37054 37055 37056 37057 Summary of "ao basis" -> "ao basis" (cartesian) 37058 ------------------------------------------------------------------------------ 37059 Tag Description Shells Functions and Types 37060 ---------------- ------------------------------ ------ --------------------- 37061 Ar user specified 8 19 4s3p1d 37062 37063 37064 int_init: cando_txs set to always be F 37065 Caching 1-el integrals 37066 37067 General Information 37068 ------------------- 37069 SCF calculation type: DFT 37070 Wavefunction type: closed shell. 37071 No. of atoms : 1 37072 No. of electrons : 18 37073 Alpha electrons : 9 37074 Beta electrons : 9 37075 Charge : 0 37076 Spin multiplicity: 1 37077 Use of symmetry is: off; symmetry adaption is: off 37078 Maximum number of iterations: 30 37079 This is a Direct SCF calculation. 37080 AO basis - number of functions: 19 37081 number of shells: 8 37082 Convergence on energy requested: 1.00D-06 37083 Convergence on density requested: 1.00D-05 37084 Convergence on gradient requested: 5.00D-04 37085 37086 XC Information 37087 -------------- 37088 Slater Exchange Functional 1.000 local 37089 VWN V Correlation Functional 1.000 local 37090 37091 Range-Separation Parameters 37092 --------------------------- 37093 Alpha : 0.43 37094 Beta : 0.57 37095 Gamma : 0.25 37096 Short-Range HF : F 37097 37098 Grid Information 37099 ---------------- 37100 Grid used for XC integration: medium 37101 Radial quadrature: Mura-Knowles 37102 Angular quadrature: Lebedev. 37103 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 37104 --- ---------- --------- --------- --------- 37105 Ar 1.00 88 4.0 590 37106 Grid pruning is: on 37107 Number of quadrature shells: 88 37108 Spatial weights used: Erf1 37109 37110 Convergence Information 37111 ----------------------- 37112 Convergence aids based upon iterative change in 37113 total energy or number of iterations. 37114 Levelshifting, if invoked, occurs when the 37115 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 37116 DIIS, if invoked, will attempt to extrapolate 37117 using up to (NFOCK): 10 stored Fock matrices. 37118 37119 Damping( 0%) Levelshifting(0.5) DIIS 37120 --------------- ------------------- --------------- 37121 dE on: start ASAP start 37122 dE off: 2 iters 30 iters 30 iters 37123 37124 37125 Screening Tolerance Information 37126 ------------------------------- 37127 Density screening/tol_rho: 1.00D-10 37128 AO Gaussian exp screening on grid/accAOfunc: 14 37129 CD Gaussian exp screening on grid/accCDfunc: 20 37130 XC Gaussian exp screening on grid/accXCfunc: 20 37131 Schwarz screening/accCoul: 1.00D-08 37132 37133 ================================== 37134 === Current Density Functional === 37135 ================================== 37136 37137 1.00000000 Hartree-Fock Exchange 37138 1.00000000 M11 (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 37139 37140 Range-Separation Parameters 37141 --------------------------- 37142 Alpha : 0.43 37143 Beta : 0.57 37144 Gamma : 0.25 37145 Short-Range HF : F 37146 37147 Superposition of Atomic Density Guess 37148 ------------------------------------- 37149 37150 Sum of atomic energies: -526.71772032 37151 37152 Non-variational initial energy 37153 ------------------------------ 37154 37155 Total energy = -526.717720 37156 1-e energy = -727.986939 37157 2-e energy = 201.269218 37158 HOMO = -0.592639 37159 LUMO = 0.610043 37160 37161 Time after variat. SCF: 22.9 37162 Time prior to 1st pass: 22.9 37163 37164 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 37165 Record size in doubles = 12289 No. of grid_pts per rec = 3070 37166 Max. records in memory = 6 Max. recs in file = 253312716 37167 37168 37169 Memory utilization after 1st SCF pass: 37170 Heap Space remaining (MW): 13.03 13032913 37171 Stack Space remaining (MW): 13.11 13107002 37172 37173 convergence iter energy DeltaE RMS-Dens Diis-err time 37174 ---------------- ----- ----------------- --------- --------- --------- ------ 37175 d= 0,ls=0.0,diis 1 -527.4486820021 -5.27D+02 8.95D-03 2.87D-01 22.9 37176 d= 0,ls=0.0,diis 2 -527.4541925666 -5.51D-03 8.06D-04 2.91D-04 22.9 37177 d= 0,ls=0.0,diis 3 -527.4542115697 -1.90D-05 2.01D-04 8.03D-06 23.0 37178 d= 0,ls=0.0,diis 4 -527.4542123134 -7.44D-07 5.66D-05 1.37D-06 23.0 37179 d= 0,ls=0.0,diis 5 -527.4542124528 -1.39D-07 3.30D-06 1.83D-09 23.0 37180 37181 37182 Total DFT energy = -527.454212452755 37183 One electron energy = -728.058423382953 37184 Coulomb energy = 231.421672292804 37185 Exchange-Corr. energy = -30.817461362606 37186 Nuclear repulsion energy = 0.000000000000 37187 37188 Numeric. integr. density = 18.000000112837 37189 37190 Total iterative time = 0.2s 37191 37192 37193 37194 DFT Final Molecular Orbital Analysis 37195 ------------------------------------ 37196 37197 Vector 1 Occ=2.000000D+00 E=-1.157195D+02 37198 MO Center= -5.1D-19, 9.2D-19, -2.0D-18, r^2= 2.8D-03 37199 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37200 ----- ------------ --------------- ----- ------------ --------------- 37201 1 0.996308 1 Ar s 37202 37203 Vector 2 Occ=2.000000D+00 E=-1.130399D+01 37204 MO Center= -2.8D-17, 2.9D-17, -7.7D-17, r^2= 5.8D-02 37205 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37206 ----- ------------ --------------- ----- ------------ --------------- 37207 2 1.041960 1 Ar s 1 -0.309984 1 Ar s 37208 37209 Vector 3 Occ=2.000000D+00 E=-8.899113D+00 37210 MO Center= -2.7D-17, 3.9D-19, 2.2D-17, r^2= 5.0D-02 37211 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37212 ----- ------------ --------------- ----- ------------ --------------- 37213 7 -0.688720 1 Ar pz 5 0.641155 1 Ar px 37214 6 0.325665 1 Ar py 37215 37216 Vector 4 Occ=2.000000D+00 E=-8.899113D+00 37217 MO Center= 5.0D-17, 1.4D-17, 6.8D-18, r^2= 5.0D-02 37218 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37219 ----- ------------ --------------- ----- ------------ --------------- 37220 5 0.722308 1 Ar px 7 0.684872 1 Ar pz 37221 37222 Vector 5 Occ=2.000000D+00 E=-8.899113D+00 37223 MO Center= 1.6D-18, -9.2D-18, -2.7D-18, r^2= 5.0D-02 37224 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37225 ----- ------------ --------------- ----- ------------ --------------- 37226 6 0.940597 1 Ar py 5 -0.242204 1 Ar px 37227 7 0.219289 1 Ar pz 37228 37229 Vector 6 Occ=2.000000D+00 E=-1.095996D+00 37230 MO Center= 2.2D-16, 2.2D-16, 1.3D-16, r^2= 6.6D-01 37231 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37232 ----- ------------ --------------- ----- ------------ --------------- 37233 3 0.650563 1 Ar s 4 0.480413 1 Ar s 37234 2 0.404705 1 Ar s 37235 37236 Vector 7 Occ=2.000000D+00 E=-5.382240D-01 37237 MO Center= -9.3D-17, -7.8D-17, -2.2D-17, r^2= 9.3D-01 37238 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37239 ----- ------------ --------------- ----- ------------ --------------- 37240 9 0.773103 1 Ar py 12 0.313637 1 Ar py 37241 6 -0.301938 1 Ar py 8 -0.243411 1 Ar px 37242 37243 Vector 8 Occ=2.000000D+00 E=-5.382240D-01 37244 MO Center= 3.9D-17, -2.2D-17, 5.2D-17, r^2= 9.3D-01 37245 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37246 ----- ------------ --------------- ----- ------------ --------------- 37247 10 0.757168 1 Ar pz 13 0.307172 1 Ar pz 37248 7 -0.295714 1 Ar pz 8 -0.248945 1 Ar px 37249 9 -0.180176 1 Ar py 37250 37251 Vector 9 Occ=2.000000D+00 E=-5.382240D-01 37252 MO Center= -1.7D-16, -4.9D-18, -1.5D-16, r^2= 9.3D-01 37253 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37254 ----- ------------ --------------- ----- ------------ --------------- 37255 8 0.739268 1 Ar px 11 0.299911 1 Ar px 37256 5 -0.288723 1 Ar px 10 0.289195 1 Ar pz 37257 9 0.193878 1 Ar py 37258 37259 Vector 10 Occ=0.000000D+00 E= 5.294663D-01 37260 MO Center= -2.9D-17, 1.7D-15, -3.5D-16, r^2= 2.5D+00 37261 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37262 ----- ------------ --------------- ----- ------------ --------------- 37263 12 1.204709 1 Ar py 9 -1.054844 1 Ar py 37264 6 0.295814 1 Ar py 37265 37266 Vector 11 Occ=0.000000D+00 E= 5.294663D-01 37267 MO Center= 4.1D-16, 2.6D-16, 2.1D-15, r^2= 2.5D+00 37268 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37269 ----- ------------ --------------- ----- ------------ --------------- 37270 13 1.174204 1 Ar pz 10 -1.028134 1 Ar pz 37271 7 0.288323 1 Ar pz 11 0.273370 1 Ar px 37272 8 -0.239363 1 Ar px 37273 37274 Vector 12 Occ=0.000000D+00 E= 5.294663D-01 37275 MO Center= 4.2D-15, 1.0D-16, -9.8D-16, r^2= 2.5D+00 37276 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37277 ----- ------------ --------------- ----- ------------ --------------- 37278 11 1.178584 1 Ar px 8 -1.031969 1 Ar px 37279 5 0.289399 1 Ar px 13 -0.279364 1 Ar pz 37280 10 0.244611 1 Ar pz 37281 37282 Vector 13 Occ=0.000000D+00 E= 6.184390D-01 37283 MO Center= -4.5D-15, -2.2D-15, -1.0D-15, r^2= 1.7D+00 37284 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37285 ----- ------------ --------------- ----- ------------ --------------- 37286 4 1.947024 1 Ar s 3 -1.358727 1 Ar s 37287 14 -0.246128 1 Ar dxx 17 -0.246128 1 Ar dyy 37288 19 -0.246128 1 Ar dzz 37289 37290 Vector 14 Occ=0.000000D+00 E= 1.035184D+00 37291 MO Center= -1.4D-16, 1.3D-16, -4.6D-17, r^2= 5.8D-01 37292 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37293 ----- ------------ --------------- ----- ------------ --------------- 37294 15 1.680167 1 Ar dxy 18 0.336380 1 Ar dyz 37295 16 -0.227490 1 Ar dxz 37296 37297 Vector 15 Occ=0.000000D+00 E= 1.035184D+00 37298 MO Center= 8.3D-17, -1.5D-16, 6.9D-17, r^2= 5.8D-01 37299 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37300 ----- ------------ --------------- ----- ------------ --------------- 37301 19 0.998434 1 Ar dzz 14 -0.530288 1 Ar dxx 37302 17 -0.468146 1 Ar dyy 37303 37304 Vector 16 Occ=0.000000D+00 E= 1.035184D+00 37305 MO Center= -1.1D-16, 1.1D-16, 5.5D-18, r^2= 5.8D-01 37306 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37307 ----- ------------ --------------- ----- ------------ --------------- 37308 17 -0.879690 1 Ar dyy 14 0.843850 1 Ar dxx 37309 37310 Vector 17 Occ=0.000000D+00 E= 1.035184D+00 37311 MO Center= -4.5D-17, -1.7D-16, 2.2D-16, r^2= 5.8D-01 37312 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37313 ----- ------------ --------------- ----- ------------ --------------- 37314 18 1.695343 1 Ar dyz 15 -0.332547 1 Ar dxy 37315 37316 Vector 18 Occ=0.000000D+00 E= 1.035184D+00 37317 MO Center= 1.1D-16, 1.3D-17, 7.6D-17, r^2= 5.8D-01 37318 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37319 ----- ------------ --------------- ----- ------------ --------------- 37320 16 1.712675 1 Ar dxz 15 0.235393 1 Ar dxy 37321 37322 Vector 19 Occ=0.000000D+00 E= 4.336937D+00 37323 MO Center= 3.3D-17, 2.1D-17, -2.3D-17, r^2= 6.6D-01 37324 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37325 ----- ------------ --------------- ----- ------------ --------------- 37326 3 3.817537 1 Ar s 14 -2.026228 1 Ar dxx 37327 17 -2.026228 1 Ar dyy 19 -2.026228 1 Ar dzz 37328 4 0.922800 1 Ar s 2 0.681539 1 Ar s 37329 1 -0.197518 1 Ar s 37330 37331 ----------------------- 37332 Performance information 37333 ----------------------- 37334 37335 Timer overhead = 5.00D-07 seconds/call 37336 37337 Nr. of calls CPU time (s) Wall time (s) GFlops 37338 --------------- ------------------- ------------------------------ ------------------- 37339Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 37340dft: 1-e 5 5 5 0.0 7.50E-4 1.00E-3 2.32E-4 2.33E-4 2.34E-4 4.68E-5 0.0 0.0 0.0 37341dft: gues 1 1 1 2.30E-2 2.35E-2 2.40E-2 2.55E-2 2.55E-2 2.55E-2 2.55E-2 0.0 0.0 0.0 37342dft: xc 5 5 5 0.16 0.16 0.17 0.17 0.17 0.17 3.35E-2 0.0 0.0 0.0 37343dft:xcrho 40 47 55 2.50E-2 3.15E-2 3.50E-2 3.38E-2 3.47E-2 3.51E-2 6.38E-4 0.0 0.0 0.0 37344dft:tabcd 40 47 55 1.90E-2 2.05E-2 2.30E-2 2.12E-2 2.24E-2 2.38E-2 4.33E-4 0.0 0.0 0.0 37345dft:ebf 40 47 55 1.60E-2 2.05E-2 2.30E-2 1.69E-2 1.89E-2 2.31E-2 4.20E-4 0.0 0.0 0.0 37346dft:excf 40 47 55 3.60E-2 3.80E-2 4.10E-2 3.59E-2 3.74E-2 3.90E-2 7.10E-4 0.0 0.0 0.0 37347dft:diag 6 6 6 0.0 0.0 0.0 4.01E-4 4.02E-4 4.02E-4 6.71E-5 0.0 0.0 0.0 37348dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.89E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 37349dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 5.06E-4 5.08E-4 5.08E-4 1.02E-4 0.0 0.0 0.0 37350dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 1.81E-3 1.81E-3 1.82E-3 3.63E-4 0.0 0.0 0.0 37351dft:fockb 5 5 5 0.16 0.16 0.17 0.17 0.17 0.17 3.36E-2 0.0 0.0 0.0 37352dft:dgemm 41 41 41 2.00E-3 2.75E-3 3.00E-3 1.13E-3 1.17E-3 1.19E-3 2.90E-5 0.0 0.0 0.0 37353dft:scfen 1 1 1 2.00E-3 4.25E-3 5.00E-3 4.71E-3 4.71E-3 4.71E-3 4.71E-3 0.0 0.0 0.0 37354dft:scf 1 1 1 0.19 0.19 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 37355dft:total 1 1 1 0.20 0.20 0.21 0.21 0.21 0.21 0.21 0.0 0.0 0.0 37356 37357 The average no. of pstat calls per process was 2.69D+02 37358 with a timing overhead of 1.34D-04s 37359 37360 37361 Task times cpu: 0.2s wall: 0.2s 37362 37363 37364 NWChem Input Module 37365 ------------------- 37366 37367 37368 37369 NWChem DFT Module 37370 ----------------- 37371 37372 37373 37374 37375 Summary of "ao basis" -> "ao basis" (cartesian) 37376 ------------------------------------------------------------------------------ 37377 Tag Description Shells Functions and Types 37378 ---------------- ------------------------------ ------ --------------------- 37379 Ar user specified 8 19 4s3p1d 37380 37381 37382 Caching 1-el integrals 37383 37384 General Information 37385 ------------------- 37386 SCF calculation type: DFT 37387 Wavefunction type: closed shell. 37388 No. of atoms : 1 37389 No. of electrons : 18 37390 Alpha electrons : 9 37391 Beta electrons : 9 37392 Charge : 0 37393 Spin multiplicity: 1 37394 Use of symmetry is: off; symmetry adaption is: off 37395 Maximum number of iterations: 30 37396 AO basis - number of functions: 19 37397 number of shells: 8 37398 Convergence on energy requested: 1.00D-06 37399 Convergence on density requested: 1.00D-05 37400 Convergence on gradient requested: 5.00D-04 37401 37402 XC Information 37403 -------------- 37404 Slater Exchange Functional 1.000 local 37405 VWN V Correlation Functional 1.000 local 37406 37407 Grid Information 37408 ---------------- 37409 Grid used for XC integration: medium 37410 Radial quadrature: Mura-Knowles 37411 Angular quadrature: Lebedev. 37412 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 37413 --- ---------- --------- --------- --------- 37414 Ar 1.00 88 4.0 590 37415 Grid pruning is: on 37416 Number of quadrature shells: 88 37417 Spatial weights used: Erf1 37418 37419 Convergence Information 37420 ----------------------- 37421 Convergence aids based upon iterative change in 37422 total energy or number of iterations. 37423 Levelshifting, if invoked, occurs when the 37424 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 37425 DIIS, if invoked, will attempt to extrapolate 37426 using up to (NFOCK): 10 stored Fock matrices. 37427 37428 Damping( 0%) Levelshifting(0.5) DIIS 37429 --------------- ------------------- --------------- 37430 dE on: start ASAP start 37431 dE off: 2 iters 30 iters 30 iters 37432 37433 37434 Screening Tolerance Information 37435 ------------------------------- 37436 Density screening/tol_rho: 1.00D-10 37437 AO Gaussian exp screening on grid/accAOfunc: 14 37438 CD Gaussian exp screening on grid/accCDfunc: 20 37439 XC Gaussian exp screening on grid/accXCfunc: 20 37440 Schwarz screening/accCoul: 1.00D-08 37441 37442 ================================== 37443 === Current Density Functional === 37444 ================================== 37445 37446 1.00000000 S12g (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) 37447 GRIMME D3 Correction type 37448 1.00000000 C6 coefficient 37449 0.84432515 C8 coefficient 37450 1.17755954 Cr,6 coefficient 37451 1.00000000 Cr,8 coefficient 37452 14.00000000 Alpha damping parameter 37453 37454 Superposition of Atomic Density Guess 37455 ------------------------------------- 37456 37457 Sum of atomic energies: -526.71772032 37458 37459 Non-variational initial energy 37460 ------------------------------ 37461 37462 Total energy = -526.717720 37463 1-e energy = -727.986939 37464 2-e energy = 201.269218 37465 HOMO = -0.592639 37466 LUMO = 0.610043 37467 37468 Time after variat. SCF: 23.1 37469 Time prior to 1st pass: 23.1 37470 37471 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 37472 Record size in doubles = 12289 No. of grid_pts per rec = 3070 37473 Max. records in memory = 6 Max. recs in file = 253312716 37474 37475 37476 Memory utilization after 1st SCF pass: 37477 Heap Space remaining (MW): 13.03 13031073 37478 Stack Space remaining (MW): 13.11 13107002 37479 37480 convergence iter energy DeltaE RMS-Dens Diis-err time 37481 ---------------- ----- ----------------- --------- --------- --------- ------ 37482 d= 0,ls=0.0,diis 1 -527.4417139035 -5.27D+02 6.42D-03 9.58D-02 23.1 37483 d= 0,ls=0.0,diis 2 -527.4435866813 -1.87D-03 3.64D-03 1.40D-03 23.1 37484 d= 0,ls=0.0,diis 3 -527.4436612972 -7.46D-05 1.63D-03 1.01D-03 23.2 37485 d= 0,ls=0.0,diis 4 -527.4437921934 -1.31D-04 1.89D-05 1.21D-07 23.2 37486 d= 0,ls=0.0,diis 5 -527.4437922115 -1.80D-08 2.39D-08 2.16D-13 23.2 37487 37488 37489 Total DFT energy = -527.443792211493 37490 One electron energy = -728.234933773949 37491 Coulomb energy = 231.620711088552 37492 Exchange-Corr. energy = -30.829569526096 37493 Nuclear repulsion energy = 0.000000000000 37494 37495 Numeric. integr. density = 18.000000113311 37496 37497 Total iterative time = 0.1s 37498 37499 37500 37501 DFT Final Molecular Orbital Analysis 37502 ------------------------------------ 37503 37504 Vector 1 Occ=2.000000D+00 E=-1.141580D+02 37505 MO Center= -1.6D-18, 1.9D-18, -2.9D-18, r^2= 2.8D-03 37506 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37507 ----- ------------ --------------- ----- ------------ --------------- 37508 1 0.996319 1 Ar s 37509 37510 Vector 2 Occ=2.000000D+00 E=-1.086769D+01 37511 MO Center= 3.4D-17, 4.2D-18, 1.0D-16, r^2= 5.7D-02 37512 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37513 ----- ------------ --------------- ----- ------------ --------------- 37514 2 1.047633 1 Ar s 1 -0.311703 1 Ar s 37515 37516 Vector 3 Occ=2.000000D+00 E=-8.457064D+00 37517 MO Center= 2.3D-19, 6.6D-17, -7.7D-17, r^2= 5.0D-02 37518 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37519 ----- ------------ --------------- ----- ------------ --------------- 37520 7 0.726719 1 Ar pz 6 -0.642186 1 Ar py 37521 5 0.225553 1 Ar px 37522 37523 Vector 4 Occ=2.000000D+00 E=-8.457064D+00 37524 MO Center= -4.0D-17, 7.7D-18, -9.5D-18, r^2= 5.0D-02 37525 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37526 ----- ------------ --------------- ----- ------------ --------------- 37527 5 0.742042 1 Ar px 6 0.594672 1 Ar py 37528 7 0.295190 1 Ar pz 37529 37530 Vector 5 Occ=2.000000D+00 E=-8.457064D+00 37531 MO Center= 2.5D-17, -7.0D-18, -3.4D-17, r^2= 5.0D-02 37532 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37533 ----- ------------ --------------- ----- ------------ --------------- 37534 5 0.624417 1 Ar px 7 -0.613303 1 Ar pz 37535 6 -0.474721 1 Ar py 37536 37537 Vector 6 Occ=2.000000D+00 E=-8.913453D-01 37538 MO Center= 1.7D-16, 3.0D-16, 3.9D-17, r^2= 6.5D-01 37539 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37540 ----- ------------ --------------- ----- ------------ --------------- 37541 3 0.637249 1 Ar s 4 0.439972 1 Ar s 37542 2 0.394755 1 Ar s 37543 37544 Vector 7 Occ=2.000000D+00 E=-3.806924D-01 37545 MO Center= 3.9D-17, -2.6D-17, -2.1D-18, r^2= 9.3D-01 37546 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37547 ----- ------------ --------------- ----- ------------ --------------- 37548 8 0.782408 1 Ar px 11 0.318438 1 Ar px 37549 5 -0.305975 1 Ar px 9 0.168748 1 Ar py 37550 10 -0.161141 1 Ar pz 37551 37552 Vector 8 Occ=2.000000D+00 E=-3.806924D-01 37553 MO Center= 2.0D-17, 1.4D-16, -3.3D-17, r^2= 9.3D-01 37554 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37555 ----- ------------ --------------- ----- ------------ --------------- 37556 10 0.752074 1 Ar pz 13 0.306092 1 Ar pz 37557 7 -0.294112 1 Ar pz 9 -0.241198 1 Ar py 37558 8 0.206914 1 Ar px 37559 37560 Vector 9 Occ=2.000000D+00 E=-3.806924D-01 37561 MO Center= 4.4D-17, -3.5D-16, -1.9D-16, r^2= 9.3D-01 37562 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37563 ----- ------------ --------------- ----- ------------ --------------- 37564 9 0.761546 1 Ar py 12 0.309947 1 Ar py 37565 6 -0.297817 1 Ar py 10 0.273904 1 Ar pz 37566 37567 Vector 10 Occ=0.000000D+00 E= 3.962929D-01 37568 MO Center= -9.9D-16, 3.1D-15, 1.3D-15, r^2= 2.5D+00 37569 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37570 ----- ------------ --------------- ----- ------------ --------------- 37571 12 1.068230 1 Ar py 9 -0.935980 1 Ar py 37572 13 0.454983 1 Ar pz 10 -0.398655 1 Ar pz 37573 11 -0.347303 1 Ar px 8 0.304306 1 Ar px 37574 6 0.262318 1 Ar py 37575 37576 Vector 11 Occ=0.000000D+00 E= 3.962929D-01 37577 MO Center= -7.9D-17, 5.3D-18, -2.3D-16, r^2= 2.5D+00 37578 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37579 ----- ------------ --------------- ----- ------------ --------------- 37580 13 1.024226 1 Ar pz 10 -0.897424 1 Ar pz 37581 11 0.601476 1 Ar px 8 -0.527011 1 Ar px 37582 7 0.251512 1 Ar pz 12 -0.240689 1 Ar py 37583 9 0.210891 1 Ar py 37584 37585 Vector 12 Occ=0.000000D+00 E= 3.962929D-01 37586 MO Center= -1.6D-15, -8.7D-16, 7.6D-16, r^2= 2.5D+00 37587 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37588 ----- ------------ --------------- ----- ------------ --------------- 37589 11 0.993152 1 Ar px 8 -0.870197 1 Ar px 37590 12 0.519324 1 Ar py 13 -0.461188 1 Ar pz 37591 9 -0.455031 1 Ar py 10 0.404092 1 Ar pz 37592 5 0.243881 1 Ar px 37593 37594 Vector 13 Occ=0.000000D+00 E= 4.993208D-01 37595 MO Center= 2.6D-15, -2.1D-15, -1.7D-15, r^2= 1.7D+00 37596 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37597 ----- ------------ --------------- ----- ------------ --------------- 37598 4 1.961643 1 Ar s 3 -1.318639 1 Ar s 37599 14 -0.261729 1 Ar dxx 17 -0.261729 1 Ar dyy 37600 19 -0.261729 1 Ar dzz 37601 37602 Vector 14 Occ=0.000000D+00 E= 8.406836D-01 37603 MO Center= 1.7D-16, -2.9D-17, 4.9D-17, r^2= 5.8D-01 37604 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37605 ----- ------------ --------------- ----- ------------ --------------- 37606 14 0.945679 1 Ar dxx 19 -0.752936 1 Ar dzz 37607 17 -0.192743 1 Ar dyy 37608 37609 Vector 15 Occ=0.000000D+00 E= 8.406836D-01 37610 MO Center= 4.8D-17, 1.2D-16, -2.4D-17, r^2= 5.8D-01 37611 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37612 ----- ------------ --------------- ----- ------------ --------------- 37613 17 0.980681 1 Ar dyy 19 -0.657312 1 Ar dzz 37614 14 -0.323369 1 Ar dxx 37615 37616 Vector 16 Occ=0.000000D+00 E= 8.406836D-01 37617 MO Center= -3.6D-17, 3.5D-17, -1.9D-16, r^2= 5.8D-01 37618 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37619 ----- ------------ --------------- ----- ------------ --------------- 37620 18 1.497572 1 Ar dyz 16 0.617742 1 Ar dxz 37621 15 0.611269 1 Ar dxy 37622 37623 Vector 17 Occ=0.000000D+00 E= 8.406836D-01 37624 MO Center= -2.7D-16, 1.3D-17, -3.7D-17, r^2= 5.8D-01 37625 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37626 ----- ------------ --------------- ----- ------------ --------------- 37627 16 -1.275731 1 Ar dxz 15 1.169203 1 Ar dxy 37628 37629 Vector 18 Occ=0.000000D+00 E= 8.406836D-01 37630 MO Center= 5.5D-17, -9.1D-17, -2.0D-17, r^2= 5.8D-01 37631 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37632 ----- ------------ --------------- ----- ------------ --------------- 37633 15 1.121087 1 Ar dxy 16 0.993710 1 Ar dxz 37634 18 -0.868499 1 Ar dyz 37635 37636 Vector 19 Occ=0.000000D+00 E= 4.152994D+00 37637 MO Center= -3.7D-17, 5.5D-17, -2.3D-17, r^2= 6.5D-01 37638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37639 ----- ------------ --------------- ----- ------------ --------------- 37640 3 3.833710 1 Ar s 14 -2.024178 1 Ar dxx 37641 17 -2.024178 1 Ar dyy 19 -2.024178 1 Ar dzz 37642 4 0.911930 1 Ar s 2 0.678791 1 Ar s 37643 1 -0.197247 1 Ar s 37644 37645 ----------------------- 37646 Performance information 37647 ----------------------- 37648 37649 Timer overhead = 5.00D-07 seconds/call 37650 37651 Nr. of calls CPU time (s) Wall time (s) GFlops 37652 --------------- ------------------- ------------------------------ ------------------- 37653Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 37654dft: 1-e 5 5 5 0.0 0.0 0.0 2.30E-4 2.31E-4 2.31E-4 4.63E-5 0.0 0.0 0.0 37655dft: gues 1 1 1 3.10E-2 3.22E-2 3.30E-2 3.34E-2 3.34E-2 3.35E-2 3.35E-2 0.0 0.0 0.0 37656dft: xc 5 5 5 0.13 0.13 0.13 0.13 0.13 0.13 2.69E-2 0.0 0.0 0.0 37657dft:xcrho 35 47 55 1.10E-2 1.30E-2 1.50E-2 1.35E-2 1.45E-2 1.52E-2 2.77E-4 0.0 0.0 0.0 37658dft:tabcd 35 47 55 1.90E-2 2.12E-2 2.30E-2 1.95E-2 1.99E-2 2.04E-2 3.70E-4 0.0 0.0 0.0 37659dft:ebf 35 47 55 1.70E-2 1.87E-2 2.00E-2 1.70E-2 1.87E-2 2.15E-2 3.90E-4 0.0 0.0 0.0 37660dft:excf 35 47 55 1.90E-2 2.10E-2 2.30E-2 2.10E-2 2.17E-2 2.28E-2 4.14E-4 0.0 0.0 0.0 37661dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 4.10E-4 4.11E-4 4.12E-4 6.87E-5 0.0 0.0 0.0 37662dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 3.96E-5 4.22E-5 8.44E-6 0.0 0.0 0.0 37663dft:bld12 5 5 5 0.0 0.0 0.0 5.04E-4 5.05E-4 5.07E-4 1.01E-4 0.0 0.0 0.0 37664dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.77E-3 1.78E-3 1.78E-3 3.56E-4 0.0 0.0 0.0 37665dft:fockb 5 5 5 0.13 0.13 0.13 0.13 0.13 0.13 2.70E-2 0.0 0.0 0.0 37666dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.11E-3 1.15E-3 1.17E-3 2.84E-5 0.0 0.0 0.0 37667dft:scfen 1 1 1 1.00E-3 3.50E-3 5.00E-3 4.88E-3 4.88E-3 4.88E-3 4.88E-3 0.0 0.0 0.0 37668dft:scf 1 1 1 0.17 0.18 0.18 0.19 0.19 0.19 0.19 0.0 0.0 0.0 37669dft:total 1 1 1 0.18 0.19 0.19 0.20 0.20 0.20 0.20 0.0 0.0 0.0 37670 37671 The average no. of pstat calls per process was 2.69D+02 37672 with a timing overhead of 1.34D-04s 37673 37674 37675 Task times cpu: 0.2s wall: 0.2s 37676 37677 37678 NWChem Input Module 37679 ------------------- 37680 37681 37682 37683 NWChem DFT Module 37684 ----------------- 37685 37686 37687 37688 37689 Summary of "ao basis" -> "ao basis" (cartesian) 37690 ------------------------------------------------------------------------------ 37691 Tag Description Shells Functions and Types 37692 ---------------- ------------------------------ ------ --------------------- 37693 Ar user specified 8 19 4s3p1d 37694 37695 37696 Caching 1-el integrals 37697 37698 General Information 37699 ------------------- 37700 SCF calculation type: DFT 37701 Wavefunction type: closed shell. 37702 No. of atoms : 1 37703 No. of electrons : 18 37704 Alpha electrons : 9 37705 Beta electrons : 9 37706 Charge : 0 37707 Spin multiplicity: 1 37708 Use of symmetry is: off; symmetry adaption is: off 37709 Maximum number of iterations: 30 37710 AO basis - number of functions: 19 37711 number of shells: 8 37712 Convergence on energy requested: 1.00D-06 37713 Convergence on density requested: 1.00D-05 37714 Convergence on gradient requested: 5.00D-04 37715 37716 XC Information 37717 -------------- 37718 Slater Exchange Functional 1.000 local 37719 VWN V Correlation Functional 1.000 local 37720 37721 Grid Information 37722 ---------------- 37723 Grid used for XC integration: medium 37724 Radial quadrature: Mura-Knowles 37725 Angular quadrature: Lebedev. 37726 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 37727 --- ---------- --------- --------- --------- 37728 Ar 1.00 88 4.0 590 37729 Grid pruning is: on 37730 Number of quadrature shells: 88 37731 Spatial weights used: Erf1 37732 37733 Convergence Information 37734 ----------------------- 37735 Convergence aids based upon iterative change in 37736 total energy or number of iterations. 37737 Levelshifting, if invoked, occurs when the 37738 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 37739 DIIS, if invoked, will attempt to extrapolate 37740 using up to (NFOCK): 10 stored Fock matrices. 37741 37742 Damping( 0%) Levelshifting(0.5) DIIS 37743 --------------- ------------------- --------------- 37744 dE on: start ASAP start 37745 dE off: 2 iters 30 iters 30 iters 37746 37747 37748 Screening Tolerance Information 37749 ------------------------------- 37750 Density screening/tol_rho: 1.00D-10 37751 AO Gaussian exp screening on grid/accAOfunc: 14 37752 CD Gaussian exp screening on grid/accCDfunc: 20 37753 XC Gaussian exp screening on grid/accXCfunc: 20 37754 Schwarz screening/accCoul: 1.00D-08 37755 37756 ================================== 37757 === Current Density Functional === 37758 ================================== 37759 37760 0.25000000 Hartree-Fock Exchange 37761 1.00000000 S12h (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) 37762 GRIMME D3 Correction type 37763 1.00000000 C6 coefficient 37764 0.37705816 C8 coefficient 37765 1.07735222 Cr,6 coefficient 37766 1.00000000 Cr,8 coefficient 37767 14.00000000 Alpha damping parameter 37768 37769 Superposition of Atomic Density Guess 37770 ------------------------------------- 37771 37772 Sum of atomic energies: -526.71772032 37773 37774 Non-variational initial energy 37775 ------------------------------ 37776 37777 Total energy = -526.717720 37778 1-e energy = -727.986939 37779 2-e energy = 201.269218 37780 HOMO = -0.592639 37781 LUMO = 0.610043 37782 37783 Time after variat. SCF: 23.3 37784 Time prior to 1st pass: 23.3 37785 37786 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 37787 Record size in doubles = 12289 No. of grid_pts per rec = 3070 37788 Max. records in memory = 6 Max. recs in file = 253312716 37789 37790 37791 Memory utilization after 1st SCF pass: 37792 Heap Space remaining (MW): 13.03 13031073 37793 Stack Space remaining (MW): 13.11 13107002 37794 37795 convergence iter energy DeltaE RMS-Dens Diis-err time 37796 ---------------- ----- ----------------- --------- --------- --------- ------ 37797 d= 0,ls=0.0,diis 1 -527.4396410250 -5.27D+02 4.72D-03 5.95D-02 23.3 37798 d= 0,ls=0.0,diis 2 -527.4409042974 -1.26D-03 1.99D-03 5.04D-04 23.3 37799 d= 0,ls=0.0,diis 3 -527.4409506537 -4.64D-05 7.70D-04 2.31D-04 23.4 37800 d= 0,ls=0.0,diis 4 -527.4409794213 -2.88D-05 1.03D-05 4.01D-08 23.4 37801 d= 0,ls=0.0,diis 5 -527.4409794263 -4.95D-09 4.60D-07 7.24D-11 23.4 37802 37803 37804 Total DFT energy = -527.440979426278 37805 One electron energy = -728.217803023391 37806 Coulomb energy = 231.604976151860 37807 Exchange-Corr. energy = -30.828152554747 37808 Nuclear repulsion energy = 0.000000000000 37809 37810 Numeric. integr. density = 18.000000113765 37811 37812 Total iterative time = 0.2s 37813 37814 37815 37816 DFT Final Molecular Orbital Analysis 37817 ------------------------------------ 37818 37819 Vector 1 Occ=2.000000D+00 E=-1.152855D+02 37820 MO Center= 1.7D-19, 1.8D-18, 5.8D-19, r^2= 2.8D-03 37821 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37822 ----- ------------ --------------- ----- ------------ --------------- 37823 1 0.996341 1 Ar s 37824 37825 Vector 2 Occ=2.000000D+00 E=-1.122883D+01 37826 MO Center= -1.1D-17, -7.8D-18, -1.3D-16, r^2= 5.7D-02 37827 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37828 ----- ------------ --------------- ----- ------------ --------------- 37829 2 1.048569 1 Ar s 1 -0.312073 1 Ar s 37830 37831 Vector 3 Occ=2.000000D+00 E=-8.734277D+00 37832 MO Center= -2.4D-17, 7.6D-18, 7.8D-18, r^2= 5.0D-02 37833 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37834 ----- ------------ --------------- ----- ------------ --------------- 37835 5 0.901337 1 Ar px 7 -0.423590 1 Ar pz 37836 37837 Vector 4 Occ=2.000000D+00 E=-8.734277D+00 37838 MO Center= 1.4D-18, -4.1D-17, -1.8D-17, r^2= 5.0D-02 37839 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37840 ----- ------------ --------------- ----- ------------ --------------- 37841 6 0.878917 1 Ar py 7 -0.416283 1 Ar pz 37842 5 -0.215564 1 Ar px 37843 37844 Vector 5 Occ=2.000000D+00 E=-8.734277D+00 37845 MO Center= 1.8D-17, 5.3D-17, 1.2D-16, r^2= 5.0D-02 37846 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37847 ----- ------------ --------------- ----- ------------ --------------- 37848 7 0.799709 1 Ar pz 6 0.468340 1 Ar py 37849 5 0.365210 1 Ar px 37850 37851 Vector 6 Occ=2.000000D+00 E=-9.965667D-01 37852 MO Center= 7.0D-17, 1.8D-16, 1.8D-16, r^2= 6.5D-01 37853 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37854 ----- ------------ --------------- ----- ------------ --------------- 37855 3 0.635898 1 Ar s 4 0.445951 1 Ar s 37856 2 0.393968 1 Ar s 37857 37858 Vector 7 Occ=2.000000D+00 E=-4.420079D-01 37859 MO Center= 6.2D-18, 1.3D-16, 1.4D-16, r^2= 9.3D-01 37860 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37861 ----- ------------ --------------- ----- ------------ --------------- 37862 10 0.557749 1 Ar pz 9 -0.454662 1 Ar py 37863 8 0.384553 1 Ar px 13 0.227608 1 Ar pz 37864 7 -0.217611 1 Ar pz 12 -0.185539 1 Ar py 37865 6 0.177391 1 Ar py 11 0.156929 1 Ar px 37866 5 -0.150037 1 Ar px 37867 37868 Vector 8 Occ=2.000000D+00 E=-4.420079D-01 37869 MO Center= 3.1D-17, 1.9D-16, 9.6D-17, r^2= 9.3D-01 37870 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37871 ----- ------------ --------------- ----- ------------ --------------- 37872 8 0.719578 1 Ar px 10 -0.295995 1 Ar pz 37873 11 0.293647 1 Ar px 5 -0.280750 1 Ar px 37874 9 0.245512 1 Ar py 37875 37876 Vector 9 Occ=2.000000D+00 E=-4.420079D-01 37877 MO Center= -6.8D-17, -9.5D-17, -2.5D-17, r^2= 9.3D-01 37878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37879 ----- ------------ --------------- ----- ------------ --------------- 37880 9 0.631418 1 Ar py 10 0.516706 1 Ar pz 37881 12 0.257671 1 Ar py 6 -0.246354 1 Ar py 37882 13 0.210858 1 Ar pz 7 -0.201598 1 Ar pz 37883 37884 Vector 10 Occ=0.000000D+00 E= 4.434600D-01 37885 MO Center= 3.3D-16, 3.8D-17, 2.1D-15, r^2= 2.5D+00 37886 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37887 ----- ------------ --------------- ----- ------------ --------------- 37888 13 1.196323 1 Ar pz 10 -1.048813 1 Ar pz 37889 7 0.293413 1 Ar pz 11 0.191255 1 Ar px 37890 8 -0.167673 1 Ar px 37891 37892 Vector 11 Occ=0.000000D+00 E= 4.434600D-01 37893 MO Center= -9.8D-16, 6.4D-16, 6.1D-17, r^2= 2.5D+00 37894 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37895 ----- ------------ --------------- ----- ------------ --------------- 37896 11 1.013375 1 Ar px 8 -0.888423 1 Ar px 37897 12 -0.647346 1 Ar py 9 0.567526 1 Ar py 37898 5 0.248542 1 Ar px 6 -0.158769 1 Ar py 37899 37900 Vector 12 Occ=0.000000D+00 E= 4.434600D-01 37901 MO Center= 1.4D-16, 3.2D-16, -6.2D-17, r^2= 2.5D+00 37902 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37903 ----- ------------ --------------- ----- ------------ --------------- 37904 12 1.024065 1 Ar py 9 -0.897796 1 Ar py 37905 11 0.636240 1 Ar px 8 -0.557790 1 Ar px 37906 6 0.251164 1 Ar py 5 0.156046 1 Ar px 37907 37908 Vector 13 Occ=0.000000D+00 E= 5.478091D-01 37909 MO Center= 4.8D-16, -9.1D-16, -2.2D-15, r^2= 1.7D+00 37910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37911 ----- ------------ --------------- ----- ------------ --------------- 37912 4 1.963413 1 Ar s 3 -1.307744 1 Ar s 37913 14 -0.268446 1 Ar dxx 17 -0.268446 1 Ar dyy 37914 19 -0.268446 1 Ar dzz 37915 37916 Vector 14 Occ=0.000000D+00 E= 9.254021D-01 37917 MO Center= 2.1D-17, 2.9D-17, 8.0D-17, r^2= 5.8D-01 37918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37919 ----- ------------ --------------- ----- ------------ --------------- 37920 19 0.977329 1 Ar dzz 14 -0.668057 1 Ar dxx 37921 17 -0.309272 1 Ar dyy 37922 37923 Vector 15 Occ=0.000000D+00 E= 9.254021D-01 37924 MO Center= -1.2D-17, -1.3D-16, -7.6D-19, r^2= 5.8D-01 37925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37926 ----- ------------ --------------- ----- ------------ --------------- 37927 17 0.945515 1 Ar dyy 14 -0.738367 1 Ar dxx 37928 19 -0.207148 1 Ar dzz 37929 37930 Vector 16 Occ=0.000000D+00 E= 9.254021D-01 37931 MO Center= -1.6D-17, -6.7D-17, 6.1D-17, r^2= 5.8D-01 37932 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37933 ----- ------------ --------------- ----- ------------ --------------- 37934 15 1.222186 1 Ar dxy 18 1.116925 1 Ar dyz 37935 16 -0.504231 1 Ar dxz 37936 37937 Vector 17 Occ=0.000000D+00 E= 9.254021D-01 37938 MO Center= -8.1D-17, 1.9D-16, 2.9D-16, r^2= 5.8D-01 37939 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37940 ----- ------------ --------------- ----- ------------ --------------- 37941 15 1.151830 1 Ar dxy 16 0.982083 1 Ar dxz 37942 18 -0.821598 1 Ar dyz 37943 37944 Vector 18 Occ=0.000000D+00 E= 9.254021D-01 37945 MO Center= 6.7D-17, 8.4D-17, -1.4D-16, r^2= 5.8D-01 37946 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37947 ----- ------------ --------------- ----- ------------ --------------- 37948 16 1.332944 1 Ar dxz 18 1.031797 1 Ar dyz 37949 15 -0.394157 1 Ar dxy 37950 37951 Vector 19 Occ=0.000000D+00 E= 4.278308D+00 37952 MO Center= -8.5D-17, -5.5D-17, -2.0D-17, r^2= 6.4D-01 37953 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 37954 ----- ------------ --------------- ----- ------------ --------------- 37955 3 3.837630 1 Ar s 14 -2.023302 1 Ar dxx 37956 17 -2.023302 1 Ar dyy 19 -2.023302 1 Ar dzz 37957 4 0.905197 1 Ar s 2 0.677797 1 Ar s 37958 1 -0.197120 1 Ar s 37959 37960 ----------------------- 37961 Performance information 37962 ----------------------- 37963 37964 Timer overhead = 5.00D-07 seconds/call 37965 37966 Nr. of calls CPU time (s) Wall time (s) GFlops 37967 --------------- ------------------- ------------------------------ ------------------- 37968Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 37969dft: 1-e 5 5 5 0.0 0.0 0.0 2.26E-4 2.29E-4 2.31E-4 4.62E-5 0.0 0.0 0.0 37970dft: gues 1 1 1 3.10E-2 3.27E-2 3.40E-2 3.36E-2 3.36E-2 3.37E-2 3.37E-2 0.0 0.0 0.0 37971dft: xc 5 5 5 0.14 0.14 0.14 0.15 0.15 0.15 2.93E-2 0.0 0.0 0.0 37972dft:xcrho 40 47 55 1.10E-2 1.35E-2 1.50E-2 1.35E-2 1.45E-2 1.51E-2 2.75E-4 0.0 0.0 0.0 37973dft:tabcd 40 47 55 1.60E-2 1.97E-2 2.20E-2 1.95E-2 1.99E-2 2.09E-2 3.80E-4 0.0 0.0 0.0 37974dft:ebf 40 47 55 1.60E-2 1.92E-2 2.30E-2 1.69E-2 1.87E-2 2.14E-2 3.90E-4 0.0 0.0 0.0 37975dft:excf 40 47 55 2.00E-2 2.32E-2 2.50E-2 2.10E-2 2.17E-2 2.24E-2 4.07E-4 0.0 0.0 0.0 37976dft:diag 6 6 6 0.0 0.0 0.0 4.03E-4 4.04E-4 4.06E-4 6.76E-5 0.0 0.0 0.0 37977dft:vcoul 5 5 5 0.0 7.50E-4 1.00E-3 4.43E-5 4.58E-5 4.82E-5 9.63E-6 0.0 0.0 0.0 37978dft:bld12 5 5 5 0.0 0.0 0.0 5.01E-4 5.02E-4 5.05E-4 1.01E-4 0.0 0.0 0.0 37979dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.78E-3 1.78E-3 1.78E-3 3.55E-4 0.0 0.0 0.0 37980dft:fockb 5 5 5 0.14 0.14 0.14 0.15 0.15 0.15 2.94E-2 0.0 0.0 0.0 37981dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.10E-3 1.14E-3 1.15E-3 2.82E-5 0.0 0.0 0.0 37982dft:scfen 1 1 1 1.00E-3 4.00E-3 5.00E-3 4.89E-3 4.89E-3 4.89E-3 4.89E-3 0.0 0.0 0.0 37983dft:scf 1 1 1 0.19 0.19 0.19 0.20 0.20 0.20 0.20 0.0 0.0 0.0 37984dft:total 1 1 1 0.20 0.20 0.21 0.21 0.21 0.21 0.21 0.0 0.0 0.0 37985 37986 The average no. of pstat calls per process was 2.69D+02 37987 with a timing overhead of 1.34D-04s 37988 37989 37990 Task times cpu: 0.2s wall: 0.2s 37991 37992 37993 NWChem Input Module 37994 ------------------- 37995 37996 37997 37998 NWChem DFT Module 37999 ----------------- 38000 38001 38002 38003 38004 Summary of "ao basis" -> "ao basis" (cartesian) 38005 ------------------------------------------------------------------------------ 38006 Tag Description Shells Functions and Types 38007 ---------------- ------------------------------ ------ --------------------- 38008 Ar user specified 8 19 4s3p1d 38009 38010 38011 Caching 1-el integrals 38012 38013 General Information 38014 ------------------- 38015 SCF calculation type: DFT 38016 Wavefunction type: closed shell. 38017 No. of atoms : 1 38018 No. of electrons : 18 38019 Alpha electrons : 9 38020 Beta electrons : 9 38021 Charge : 0 38022 Spin multiplicity: 1 38023 Use of symmetry is: off; symmetry adaption is: off 38024 Maximum number of iterations: 30 38025 AO basis - number of functions: 19 38026 number of shells: 8 38027 Convergence on energy requested: 1.00D-06 38028 Convergence on density requested: 1.00D-05 38029 Convergence on gradient requested: 5.00D-04 38030 38031 XC Information 38032 -------------- 38033 Slater Exchange Functional 1.000 local 38034 VWN V Correlation Functional 1.000 local 38035 38036 Grid Information 38037 ---------------- 38038 Grid used for XC integration: medium 38039 Radial quadrature: Mura-Knowles 38040 Angular quadrature: Lebedev. 38041 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 38042 --- ---------- --------- --------- --------- 38043 Ar 1.00 88 4.0 590 38044 Grid pruning is: on 38045 Number of quadrature shells: 88 38046 Spatial weights used: Erf1 38047 38048 Convergence Information 38049 ----------------------- 38050 Convergence aids based upon iterative change in 38051 total energy or number of iterations. 38052 Levelshifting, if invoked, occurs when the 38053 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 38054 DIIS, if invoked, will attempt to extrapolate 38055 using up to (NFOCK): 10 stored Fock matrices. 38056 38057 Damping( 0%) Levelshifting(0.5) DIIS 38058 --------------- ------------------- --------------- 38059 dE on: start ASAP start 38060 dE off: 2 iters 30 iters 30 iters 38061 38062 38063 Screening Tolerance Information 38064 ------------------------------- 38065 Density screening/tol_rho: 1.00D-10 38066 AO Gaussian exp screening on grid/accAOfunc: 14 38067 CD Gaussian exp screening on grid/accCDfunc: 20 38068 XC Gaussian exp screening on grid/accXCfunc: 20 38069 Schwarz screening/accCoul: 1.00D-08 38070 38071 ================================== 38072 === Current Density Functional === 38073 ================================== 38074 38075 1.00000000 SOGGA (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) 38076 38077 Superposition of Atomic Density Guess 38078 ------------------------------------- 38079 38080 Sum of atomic energies: -526.71772032 38081 38082 Non-variational initial energy 38083 ------------------------------ 38084 38085 Total energy = -526.717720 38086 1-e energy = -727.986939 38087 2-e energy = 201.269218 38088 HOMO = -0.592639 38089 LUMO = 0.610043 38090 38091 Time after variat. SCF: 23.5 38092 Time prior to 1st pass: 23.5 38093 38094 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 38095 Record size in doubles = 12289 No. of grid_pts per rec = 3070 38096 Max. records in memory = 6 Max. recs in file = 253312716 38097 38098 38099 Memory utilization after 1st SCF pass: 38100 Heap Space remaining (MW): 13.03 13031073 38101 Stack Space remaining (MW): 13.11 13107002 38102 38103 convergence iter energy DeltaE RMS-Dens Diis-err time 38104 ---------------- ----- ----------------- --------- --------- --------- ------ 38105 d= 0,ls=0.0,diis 1 -526.3999342303 -5.26D+02 7.21D-03 2.63D-01 23.5 38106 d= 0,ls=0.0,diis 2 -526.4038556145 -3.92D-03 1.17D-03 6.20D-04 23.5 38107 d= 0,ls=0.0,diis 3 -526.4038760404 -2.04D-05 5.95D-04 9.31D-05 23.6 38108 d= 0,ls=0.0,diis 4 -526.4038879358 -1.19D-05 9.13D-05 3.44D-06 23.6 38109 d= 0,ls=0.0,diis 5 -526.4038883240 -3.88D-07 4.25D-08 5.98D-13 23.6 38110 38111 38112 Total DFT energy = -526.403888324002 38113 One electron energy = -728.018574398142 38114 Coulomb energy = 231.379007012768 38115 Exchange-Corr. energy = -29.764320938628 38116 Nuclear repulsion energy = 0.000000000000 38117 38118 Numeric. integr. density = 18.000000115171 38119 38120 Total iterative time = 0.1s 38121 38122 38123 38124 DFT Final Molecular Orbital Analysis 38125 ------------------------------------ 38126 38127 Vector 1 Occ=2.000000D+00 E=-1.139963D+02 38128 MO Center= 2.6D-18, -2.4D-18, -4.2D-18, r^2= 2.8D-03 38129 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38130 ----- ------------ --------------- ----- ------------ --------------- 38131 1 0.996033 1 Ar s 38132 38133 Vector 2 Occ=2.000000D+00 E=-1.080465D+01 38134 MO Center= -2.1D-17, 4.7D-17, 1.1D-16, r^2= 5.8D-02 38135 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38136 ----- ------------ --------------- ----- ------------ --------------- 38137 2 1.044011 1 Ar s 1 -0.311134 1 Ar s 38138 38139 Vector 3 Occ=2.000000D+00 E=-8.432893D+00 38140 MO Center= -2.5D-17, -1.0D-17, 1.2D-17, r^2= 5.0D-02 38141 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38142 ----- ------------ --------------- ----- ------------ --------------- 38143 5 0.961315 1 Ar px 7 0.228081 1 Ar pz 38144 38145 Vector 4 Occ=2.000000D+00 E=-8.432893D+00 38146 MO Center= 1.7D-17, -6.0D-17, -1.4D-16, r^2= 5.0D-02 38147 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38148 ----- ------------ --------------- ----- ------------ --------------- 38149 7 0.813928 1 Ar pz 6 0.511975 1 Ar py 38150 5 -0.255389 1 Ar px 38151 38152 Vector 5 Occ=2.000000D+00 E=-8.432893D+00 38153 MO Center= 5.1D-18, 2.1D-17, -1.8D-17, r^2= 5.0D-02 38154 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38155 ----- ------------ --------------- ----- ------------ --------------- 38156 6 0.845002 1 Ar py 7 -0.524710 1 Ar pz 38157 38158 Vector 6 Occ=2.000000D+00 E=-8.763310D-01 38159 MO Center= -1.1D-16, -3.0D-17, 3.6D-17, r^2= 6.5D-01 38160 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38161 ----- ------------ --------------- ----- ------------ --------------- 38162 3 0.643622 1 Ar s 4 0.453752 1 Ar s 38163 2 0.400202 1 Ar s 38164 38165 Vector 7 Occ=2.000000D+00 E=-3.725111D-01 38166 MO Center= 4.7D-18, 7.2D-17, -3.2D-17, r^2= 9.3D-01 38167 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38168 ----- ------------ --------------- ----- ------------ --------------- 38169 10 0.667800 1 Ar pz 9 -0.464247 1 Ar py 38170 13 0.274794 1 Ar pz 7 -0.262507 1 Ar pz 38171 12 -0.191034 1 Ar py 6 0.182492 1 Ar py 38172 38173 Vector 8 Occ=2.000000D+00 E=-3.725111D-01 38174 MO Center= 8.2D-17, 1.3D-16, 7.1D-17, r^2= 9.3D-01 38175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38176 ----- ------------ --------------- ----- ------------ --------------- 38177 9 0.551413 1 Ar py 8 0.480144 1 Ar px 38178 10 0.357958 1 Ar pz 12 0.226902 1 Ar py 38179 6 -0.216757 1 Ar py 11 0.197575 1 Ar px 38180 5 -0.188741 1 Ar px 38181 38182 Vector 9 Occ=2.000000D+00 E=-3.725111D-01 38183 MO Center= -1.3D-16, -3.9D-17, 4.4D-17, r^2= 9.3D-01 38184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38185 ----- ------------ --------------- ----- ------------ --------------- 38186 8 0.656463 1 Ar px 9 -0.378346 1 Ar py 38187 10 -0.297721 1 Ar pz 11 0.270129 1 Ar px 38188 5 -0.258051 1 Ar px 12 -0.155687 1 Ar py 38189 38190 Vector 10 Occ=0.000000D+00 E= 4.035937D-01 38191 MO Center= 1.7D-15, 1.2D-17, -5.1D-17, r^2= 2.5D+00 38192 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38193 ----- ------------ --------------- ----- ------------ --------------- 38194 11 1.204802 1 Ar px 8 -1.058076 1 Ar px 38195 5 0.297898 1 Ar px 38196 38197 Vector 11 Occ=0.000000D+00 E= 4.035937D-01 38198 MO Center= -1.1D-16, 4.3D-16, -2.9D-15, r^2= 2.5D+00 38199 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38200 ----- ------------ --------------- ----- ------------ --------------- 38201 13 1.187110 1 Ar pz 10 -1.042538 1 Ar pz 38202 7 0.293524 1 Ar pz 12 -0.217002 1 Ar py 38203 9 0.190574 1 Ar py 38204 38205 Vector 12 Occ=0.000000D+00 E= 4.035937D-01 38206 MO Center= -5.8D-17, -1.6D-15, -2.9D-16, r^2= 2.5D+00 38207 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38208 ----- ------------ --------------- ----- ------------ --------------- 38209 12 1.190540 1 Ar py 9 -1.045551 1 Ar py 38210 6 0.294372 1 Ar py 13 0.211631 1 Ar pz 38211 10 -0.185857 1 Ar pz 38212 38213 Vector 13 Occ=0.000000D+00 E= 5.003153D-01 38214 MO Center= -1.3D-15, 1.3D-15, 3.2D-15, r^2= 1.7D+00 38215 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38216 ----- ------------ --------------- ----- ------------ --------------- 38217 4 1.956142 1 Ar s 3 -1.335048 1 Ar s 38218 14 -0.254927 1 Ar dxx 17 -0.254927 1 Ar dyy 38219 19 -0.254927 1 Ar dzz 38220 38221 Vector 14 Occ=0.000000D+00 E= 8.573963D-01 38222 MO Center= -1.5D-16, -3.2D-17, 4.0D-16, r^2= 5.8D-01 38223 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38224 ----- ------------ --------------- ----- ------------ --------------- 38225 14 0.890701 1 Ar dxx 19 -0.836806 1 Ar dzz 38226 38227 Vector 15 Occ=0.000000D+00 E= 8.573963D-01 38228 MO Center= -8.8D-17, -3.8D-16, -2.4D-16, r^2= 5.8D-01 38229 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38230 ----- ------------ --------------- ----- ------------ --------------- 38231 17 0.995183 1 Ar dyy 19 -0.543246 1 Ar dzz 38232 14 -0.451937 1 Ar dxx 38233 38234 Vector 16 Occ=0.000000D+00 E= 8.573963D-01 38235 MO Center= 5.3D-17, 1.7D-16, -9.6D-17, r^2= 5.8D-01 38236 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38237 ----- ------------ --------------- ----- ------------ --------------- 38238 18 1.651361 1 Ar dyz 16 0.502980 1 Ar dxz 38239 38240 Vector 17 Occ=0.000000D+00 E= 8.573963D-01 38241 MO Center= -1.3D-16, -1.4D-16, 2.9D-17, r^2= 5.8D-01 38242 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38243 ----- ------------ --------------- ----- ------------ --------------- 38244 15 1.681043 1 Ar dxy 16 -0.369042 1 Ar dxz 38245 18 0.171961 1 Ar dyz 38246 38247 Vector 18 Occ=0.000000D+00 E= 8.573963D-01 38248 MO Center= -2.6D-16, 1.0D-16, 3.9D-17, r^2= 5.8D-01 38249 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38250 ----- ------------ --------------- ----- ------------ --------------- 38251 16 1.614142 1 Ar dxz 18 -0.476955 1 Ar dyz 38252 15 0.404837 1 Ar dxy 38253 38254 Vector 19 Occ=0.000000D+00 E= 4.150407D+00 38255 MO Center= -6.5D-18, -4.1D-17, -4.8D-17, r^2= 6.5D-01 38256 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38257 ----- ------------ --------------- ----- ------------ --------------- 38258 3 3.827040 1 Ar s 14 -2.025130 1 Ar dxx 38259 17 -2.025130 1 Ar dyy 19 -2.025130 1 Ar dzz 38260 4 0.916986 1 Ar s 2 0.681142 1 Ar s 38261 1 -0.198052 1 Ar s 38262 38263 ----------------------- 38264 Performance information 38265 ----------------------- 38266 38267 Timer overhead = 4.00D-07 seconds/call 38268 38269 Nr. of calls CPU time (s) Wall time (s) GFlops 38270 --------------- ------------------- ------------------------------ ------------------- 38271Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 38272dft: 1-e 5 5 5 0.0 0.0 0.0 2.26E-4 2.27E-4 2.28E-4 4.56E-5 0.0 0.0 0.0 38273dft: gues 1 1 1 3.20E-2 3.25E-2 3.30E-2 3.37E-2 3.37E-2 3.38E-2 3.38E-2 0.0 0.0 0.0 38274dft: xc 5 5 5 0.12 0.13 0.13 0.13 0.13 0.13 2.62E-2 0.0 0.0 0.0 38275dft:xcrho 35 47 60 1.30E-2 1.45E-2 1.70E-2 1.33E-2 1.43E-2 1.51E-2 2.51E-4 0.0 0.0 0.0 38276dft:tabcd 35 47 60 1.60E-2 2.07E-2 2.40E-2 1.86E-2 1.97E-2 2.07E-2 3.44E-4 0.0 0.0 0.0 38277dft:ebf 35 47 60 1.40E-2 1.82E-2 2.40E-2 1.72E-2 1.85E-2 2.13E-2 3.55E-4 0.0 0.0 0.0 38278dft:excf 35 47 60 1.50E-2 1.75E-2 2.00E-2 1.83E-2 1.87E-2 1.93E-2 3.21E-4 0.0 0.0 0.0 38279dft:diag 6 6 6 0.0 0.0 0.0 4.02E-4 4.03E-4 4.04E-4 6.73E-5 0.0 0.0 0.0 38280dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.87E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 38281dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 5.02E-4 5.03E-4 5.04E-4 1.01E-4 0.0 0.0 0.0 38282dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 1.76E-3 1.76E-3 1.77E-3 3.53E-4 0.0 0.0 0.0 38283dft:fockb 5 5 5 0.12 0.13 0.13 0.13 0.13 0.13 2.63E-2 0.0 0.0 0.0 38284dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 1.10E-3 1.14E-3 1.16E-3 2.83E-5 0.0 0.0 0.0 38285dft:scfen 1 1 1 0.0 3.75E-3 5.00E-3 4.64E-3 4.64E-3 4.64E-3 4.64E-3 0.0 0.0 0.0 38286dft:scf 1 1 1 0.16 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 38287dft:total 1 1 1 0.17 0.18 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 38288 38289 The average no. of pstat calls per process was 2.69D+02 38290 with a timing overhead of 1.08D-04s 38291 38292 38293 Task times cpu: 0.2s wall: 0.2s 38294 38295 38296 NWChem Input Module 38297 ------------------- 38298 38299 38300 38301 NWChem DFT Module 38302 ----------------- 38303 38304 38305 38306 38307 Summary of "ao basis" -> "ao basis" (cartesian) 38308 ------------------------------------------------------------------------------ 38309 Tag Description Shells Functions and Types 38310 ---------------- ------------------------------ ------ --------------------- 38311 Ar user specified 8 19 4s3p1d 38312 38313 38314 Caching 1-el integrals 38315 38316 General Information 38317 ------------------- 38318 SCF calculation type: DFT 38319 Wavefunction type: closed shell. 38320 No. of atoms : 1 38321 No. of electrons : 18 38322 Alpha electrons : 9 38323 Beta electrons : 9 38324 Charge : 0 38325 Spin multiplicity: 1 38326 Use of symmetry is: off; symmetry adaption is: off 38327 Maximum number of iterations: 30 38328 AO basis - number of functions: 19 38329 number of shells: 8 38330 Convergence on energy requested: 1.00D-06 38331 Convergence on density requested: 1.00D-05 38332 Convergence on gradient requested: 5.00D-04 38333 38334 XC Information 38335 -------------- 38336 Slater Exchange Functional 1.000 local 38337 VWN V Correlation Functional 1.000 local 38338 38339 Grid Information 38340 ---------------- 38341 Grid used for XC integration: medium 38342 Radial quadrature: Mura-Knowles 38343 Angular quadrature: Lebedev. 38344 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 38345 --- ---------- --------- --------- --------- 38346 Ar 1.00 88 4.0 590 38347 Grid pruning is: on 38348 Number of quadrature shells: 88 38349 Spatial weights used: Erf1 38350 38351 Convergence Information 38352 ----------------------- 38353 Convergence aids based upon iterative change in 38354 total energy or number of iterations. 38355 Levelshifting, if invoked, occurs when the 38356 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 38357 DIIS, if invoked, will attempt to extrapolate 38358 using up to (NFOCK): 10 stored Fock matrices. 38359 38360 Damping( 0%) Levelshifting(0.5) DIIS 38361 --------------- ------------------- --------------- 38362 dE on: start ASAP start 38363 dE off: 2 iters 30 iters 30 iters 38364 38365 38366 Screening Tolerance Information 38367 ------------------------------- 38368 Density screening/tol_rho: 1.00D-10 38369 AO Gaussian exp screening on grid/accAOfunc: 14 38370 CD Gaussian exp screening on grid/accCDfunc: 20 38371 XC Gaussian exp screening on grid/accXCfunc: 20 38372 Schwarz screening/accCoul: 1.00D-08 38373 38374 ================================== 38375 === Current Density Functional === 38376 ================================== 38377 38378 1.00000000 SOGGA11 (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) 38379 38380 Superposition of Atomic Density Guess 38381 ------------------------------------- 38382 38383 Sum of atomic energies: -526.71772032 38384 38385 Non-variational initial energy 38386 ------------------------------ 38387 38388 Total energy = -526.717720 38389 1-e energy = -727.986939 38390 2-e energy = 201.269218 38391 HOMO = -0.592639 38392 LUMO = 0.610043 38393 38394 Time after variat. SCF: 23.7 38395 Time prior to 1st pass: 23.7 38396 38397 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 38398 Record size in doubles = 12289 No. of grid_pts per rec = 3070 38399 Max. records in memory = 6 Max. recs in file = 253312716 38400 38401 38402 Memory utilization after 1st SCF pass: 38403 Heap Space remaining (MW): 13.03 13031073 38404 Stack Space remaining (MW): 13.11 13107002 38405 38406 convergence iter energy DeltaE RMS-Dens Diis-err time 38407 ---------------- ----- ----------------- --------- --------- --------- ------ 38408 d= 0,ls=0.0,diis 1 -527.4531859437 -5.27D+02 8.26D-03 2.55D-01 23.7 38409 d= 0,ls=0.0,diis 2 -527.4575562831 -4.37D-03 4.49D-03 2.30D-03 23.7 38410 d= 0,ls=0.0,diis 3 -527.4575068202 4.95D-05 2.38D-03 2.46D-03 23.7 38411 d= 0,ls=0.0,diis 4 -527.4578201480 -3.13D-04 3.77D-05 4.87D-07 23.8 38412 d= 0,ls=0.0,diis 5 -527.4578202133 -6.53D-08 2.59D-06 2.56D-09 23.8 38413 38414 38415 Total DFT energy = -527.457820213307 38416 One electron energy = -728.129151416139 38417 Coulomb energy = 231.498001309290 38418 Exchange-Corr. energy = -30.826670106458 38419 Nuclear repulsion energy = 0.000000000000 38420 38421 Numeric. integr. density = 18.000000114818 38422 38423 Total iterative time = 0.1s 38424 38425 38426 38427 DFT Final Molecular Orbital Analysis 38428 ------------------------------------ 38429 38430 Vector 1 Occ=2.000000D+00 E=-1.142589D+02 38431 MO Center= -4.0D-19, 1.4D-18, -2.2D-18, r^2= 2.8D-03 38432 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38433 ----- ------------ --------------- ----- ------------ --------------- 38434 1 0.996196 1 Ar s 38435 38436 Vector 2 Occ=2.000000D+00 E=-1.083872D+01 38437 MO Center= 2.3D-17, 4.2D-17, 4.6D-17, r^2= 5.8D-02 38438 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38439 ----- ------------ --------------- ----- ------------ --------------- 38440 2 1.043552 1 Ar s 1 -0.310619 1 Ar s 38441 38442 Vector 3 Occ=2.000000D+00 E=-8.477905D+00 38443 MO Center= 1.7D-17, 3.2D-18, -2.3D-17, r^2= 5.0D-02 38444 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38445 ----- ------------ --------------- ----- ------------ --------------- 38446 5 0.758822 1 Ar px 7 -0.643140 1 Ar pz 38447 38448 Vector 4 Occ=2.000000D+00 E=-8.477905D+00 38449 MO Center= -3.2D-17, -2.1D-18, -2.5D-18, r^2= 5.0D-02 38450 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38451 ----- ------------ --------------- ----- ------------ --------------- 38452 7 0.758896 1 Ar pz 5 0.641514 1 Ar px 38453 38454 Vector 5 Occ=2.000000D+00 E=-8.477905D+00 38455 MO Center= 1.1D-17, -1.2D-16, 7.0D-18, r^2= 5.0D-02 38456 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38457 ----- ------------ --------------- ----- ------------ --------------- 38458 6 0.993395 1 Ar py 38459 38460 Vector 6 Occ=2.000000D+00 E=-8.880781D-01 38461 MO Center= 5.2D-17, 3.9D-17, 1.2D-16, r^2= 6.5D-01 38462 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38463 ----- ------------ --------------- ----- ------------ --------------- 38464 3 0.656040 1 Ar s 4 0.440911 1 Ar s 38465 2 0.401086 1 Ar s 38466 38467 Vector 7 Occ=2.000000D+00 E=-3.838839D-01 38468 MO Center= 6.2D-17, 9.0D-17, -1.7D-16, r^2= 9.3D-01 38469 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38470 ----- ------------ --------------- ----- ------------ --------------- 38471 10 0.804321 1 Ar pz 13 0.330324 1 Ar pz 38472 7 -0.315864 1 Ar pz 38473 38474 Vector 8 Occ=2.000000D+00 E=-3.838839D-01 38475 MO Center= -1.9D-16, -4.8D-17, -5.9D-17, r^2= 9.3D-01 38476 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38477 ----- ------------ --------------- ----- ------------ --------------- 38478 8 0.789251 1 Ar px 11 0.324135 1 Ar px 38479 5 -0.309946 1 Ar px 9 0.195590 1 Ar py 38480 38481 Vector 9 Occ=2.000000D+00 E=-3.838839D-01 38482 MO Center= -2.4D-17, -9.1D-17, 1.7D-17, r^2= 9.3D-01 38483 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38484 ----- ------------ --------------- ----- ------------ --------------- 38485 9 0.783706 1 Ar py 12 0.321857 1 Ar py 38486 6 -0.307768 1 Ar py 8 -0.187047 1 Ar px 38487 38488 Vector 10 Occ=0.000000D+00 E= 3.455125D-01 38489 MO Center= 4.6D-16, 1.2D-17, 1.6D-16, r^2= 2.5D+00 38490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38491 ----- ------------ --------------- ----- ------------ --------------- 38492 11 1.210317 1 Ar px 8 -1.062482 1 Ar px 38493 5 0.298967 1 Ar px 38494 38495 Vector 11 Occ=0.000000D+00 E= 3.455125D-01 38496 MO Center= -7.2D-17, -1.7D-16, 8.2D-16, r^2= 2.5D+00 38497 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38498 ----- ------------ --------------- ----- ------------ --------------- 38499 13 1.198390 1 Ar pz 10 -1.052012 1 Ar pz 38500 7 0.296021 1 Ar pz 12 -0.169693 1 Ar py 38501 38502 Vector 12 Occ=0.000000D+00 E= 3.455125D-01 38503 MO Center= -1.0D-17, -1.2D-16, -2.8D-17, r^2= 2.5D+00 38504 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38505 ----- ------------ --------------- ----- ------------ --------------- 38506 12 1.199270 1 Ar py 9 -1.052785 1 Ar py 38507 6 0.296238 1 Ar py 13 0.170148 1 Ar pz 38508 38509 Vector 13 Occ=0.000000D+00 E= 5.240338D-01 38510 MO Center= -5.1D-16, 3.8D-16, -9.1D-16, r^2= 1.7D+00 38511 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38512 ----- ------------ --------------- ----- ------------ --------------- 38513 4 1.949840 1 Ar s 3 -1.369324 1 Ar s 38514 14 -0.234307 1 Ar dxx 17 -0.234307 1 Ar dyy 38515 19 -0.234307 1 Ar dzz 38516 38517 Vector 14 Occ=0.000000D+00 E= 8.432434D-01 38518 MO Center= 4.3D-17, -2.3D-16, 2.3D-16, r^2= 5.8D-01 38519 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38520 ----- ------------ --------------- ----- ------------ --------------- 38521 17 0.970946 1 Ar dyy 19 -0.688420 1 Ar dzz 38522 14 -0.282526 1 Ar dxx 38523 38524 Vector 15 Occ=0.000000D+00 E= 8.432434D-01 38525 MO Center= 7.4D-17, 4.1D-17, -9.2D-17, r^2= 5.8D-01 38526 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38527 ----- ------------ --------------- ----- ------------ --------------- 38528 14 0.957037 1 Ar dxx 19 -0.724054 1 Ar dzz 38529 17 -0.232982 1 Ar dyy 38530 38531 Vector 16 Occ=0.000000D+00 E= 8.432434D-01 38532 MO Center= 7.9D-17, 7.3D-18, -1.3D-16, r^2= 5.8D-01 38533 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38534 ----- ------------ --------------- ----- ------------ --------------- 38535 16 1.279189 1 Ar dxz 18 0.999929 1 Ar dyz 38536 15 0.595399 1 Ar dxy 38537 38538 Vector 17 Occ=0.000000D+00 E= 8.432434D-01 38539 MO Center= 1.8D-16, -5.6D-17, -3.1D-16, r^2= 5.8D-01 38540 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38541 ----- ------------ --------------- ----- ------------ --------------- 38542 18 1.375387 1 Ar dyz 15 -0.771613 1 Ar dxy 38543 16 -0.716165 1 Ar dxz 38544 38545 Vector 18 Occ=0.000000D+00 E= 8.432434D-01 38546 MO Center= -4.0D-17, 1.0D-16, -1.1D-16, r^2= 5.8D-01 38547 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38548 ----- ------------ --------------- ----- ------------ --------------- 38549 15 1.430279 1 Ar dxy 16 -0.916459 1 Ar dxz 38550 18 0.324989 1 Ar dyz 38551 38552 Vector 19 Occ=0.000000D+00 E= 4.086669D+00 38553 MO Center= 2.8D-17, 2.5D-17, 7.5D-17, r^2= 6.6D-01 38554 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38555 ----- ------------ --------------- ----- ------------ --------------- 38556 3 3.812803 1 Ar s 14 -2.027624 1 Ar dxx 38557 17 -2.027624 1 Ar dyy 19 -2.027624 1 Ar dzz 38558 4 0.936467 1 Ar s 2 0.681289 1 Ar s 38559 1 -0.197045 1 Ar s 38560 38561 ----------------------- 38562 Performance information 38563 ----------------------- 38564 38565 Timer overhead = 5.00D-07 seconds/call 38566 38567 Nr. of calls CPU time (s) Wall time (s) GFlops 38568 --------------- ------------------- ------------------------------ ------------------- 38569Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 38570dft: 1-e 5 5 5 0.0 0.0 0.0 2.31E-4 2.32E-4 2.33E-4 4.66E-5 0.0 0.0 0.0 38571dft: gues 1 1 1 3.10E-2 3.25E-2 3.40E-2 3.36E-2 3.36E-2 3.36E-2 3.36E-2 0.0 0.0 0.0 38572dft: xc 5 5 5 0.13 0.13 0.13 0.13 0.13 0.13 2.64E-2 0.0 0.0 0.0 38573dft:xcrho 30 47 60 1.30E-2 1.57E-2 1.90E-2 1.35E-2 1.44E-2 1.53E-2 2.55E-4 0.0 0.0 0.0 38574dft:tabcd 30 47 60 1.50E-2 1.90E-2 2.50E-2 1.95E-2 1.99E-2 2.02E-2 3.37E-4 0.0 0.0 0.0 38575dft:ebf 30 47 60 1.40E-2 1.75E-2 1.90E-2 1.68E-2 1.86E-2 2.15E-2 3.58E-4 0.0 0.0 0.0 38576dft:excf 30 47 60 1.40E-2 1.80E-2 2.30E-2 1.84E-2 1.91E-2 2.02E-2 3.37E-4 0.0 0.0 0.0 38577dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 4.06E-4 4.07E-4 4.10E-4 6.83E-5 0.0 0.0 0.0 38578dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.77E-5 3.96E-5 7.92E-6 0.0 0.0 0.0 38579dft:bld12 5 5 5 0.0 0.0 0.0 4.96E-4 4.97E-4 4.98E-4 9.96E-5 0.0 0.0 0.0 38580dft:diis 5 5 5 1.00E-3 1.50E-3 2.00E-3 1.77E-3 1.77E-3 1.77E-3 3.53E-4 0.0 0.0 0.0 38581dft:fockb 5 5 5 0.13 0.13 0.13 0.13 0.13 0.13 2.64E-2 0.0 0.0 0.0 38582dft:dgemm 41 41 41 1.00E-3 1.50E-3 2.00E-3 1.11E-3 1.15E-3 1.16E-3 2.83E-5 0.0 0.0 0.0 38583dft:scfen 1 1 1 1.00E-3 3.25E-3 4.00E-3 4.51E-3 4.51E-3 4.52E-3 4.52E-3 0.0 0.0 0.0 38584dft:scf 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 38585dft:total 1 1 1 0.18 0.18 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 38586 38587 The average no. of pstat calls per process was 2.69D+02 38588 with a timing overhead of 1.34D-04s 38589 38590 38591 Task times cpu: 0.2s wall: 0.2s 38592 38593 38594 NWChem Input Module 38595 ------------------- 38596 38597 38598 38599 NWChem DFT Module 38600 ----------------- 38601 38602 38603 38604 38605 Summary of "ao basis" -> "ao basis" (cartesian) 38606 ------------------------------------------------------------------------------ 38607 Tag Description Shells Functions and Types 38608 ---------------- ------------------------------ ------ --------------------- 38609 Ar user specified 8 19 4s3p1d 38610 38611 38612 Caching 1-el integrals 38613 38614 General Information 38615 ------------------- 38616 SCF calculation type: DFT 38617 Wavefunction type: closed shell. 38618 No. of atoms : 1 38619 No. of electrons : 18 38620 Alpha electrons : 9 38621 Beta electrons : 9 38622 Charge : 0 38623 Spin multiplicity: 1 38624 Use of symmetry is: off; symmetry adaption is: off 38625 Maximum number of iterations: 30 38626 AO basis - number of functions: 19 38627 number of shells: 8 38628 Convergence on energy requested: 1.00D-06 38629 Convergence on density requested: 1.00D-05 38630 Convergence on gradient requested: 5.00D-04 38631 38632 XC Information 38633 -------------- 38634 Slater Exchange Functional 1.000 local 38635 VWN V Correlation Functional 1.000 local 38636 38637 Grid Information 38638 ---------------- 38639 Grid used for XC integration: medium 38640 Radial quadrature: Mura-Knowles 38641 Angular quadrature: Lebedev. 38642 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 38643 --- ---------- --------- --------- --------- 38644 Ar 1.00 88 4.0 590 38645 Grid pruning is: on 38646 Number of quadrature shells: 88 38647 Spatial weights used: Erf1 38648 38649 Convergence Information 38650 ----------------------- 38651 Convergence aids based upon iterative change in 38652 total energy or number of iterations. 38653 Levelshifting, if invoked, occurs when the 38654 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 38655 DIIS, if invoked, will attempt to extrapolate 38656 using up to (NFOCK): 10 stored Fock matrices. 38657 38658 Damping( 0%) Levelshifting(0.5) DIIS 38659 --------------- ------------------- --------------- 38660 dE on: start ASAP start 38661 dE off: 2 iters 30 iters 30 iters 38662 38663 38664 Screening Tolerance Information 38665 ------------------------------- 38666 Density screening/tol_rho: 1.00D-10 38667 AO Gaussian exp screening on grid/accAOfunc: 14 38668 CD Gaussian exp screening on grid/accCDfunc: 20 38669 XC Gaussian exp screening on grid/accXCfunc: 20 38670 Schwarz screening/accCoul: 1.00D-08 38671 38672 ================================== 38673 === Current Density Functional === 38674 ================================== 38675 38676 0.40150000 Hartree-Fock Exchange 38677 1.00000000 SOGGA11-X (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) 38678 38679 Superposition of Atomic Density Guess 38680 ------------------------------------- 38681 38682 Sum of atomic energies: -526.71772032 38683 38684 Non-variational initial energy 38685 ------------------------------ 38686 38687 Total energy = -526.717720 38688 1-e energy = -727.986939 38689 2-e energy = 201.269218 38690 HOMO = -0.592639 38691 LUMO = 0.610043 38692 38693 Time after variat. SCF: 23.8 38694 Time prior to 1st pass: 23.8 38695 38696 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 38697 Record size in doubles = 12289 No. of grid_pts per rec = 3070 38698 Max. records in memory = 6 Max. recs in file = 253312716 38699 38700 38701 Memory utilization after 1st SCF pass: 38702 Heap Space remaining (MW): 13.03 13031073 38703 Stack Space remaining (MW): 13.11 13107002 38704 38705 convergence iter energy DeltaE RMS-Dens Diis-err time 38706 ---------------- ----- ----------------- --------- --------- --------- ------ 38707 d= 0,ls=0.0,diis 1 -527.4689360914 -5.27D+02 3.20D-03 3.74D-02 23.9 38708 d= 0,ls=0.0,diis 2 -527.4697580383 -8.22D-04 8.22D-04 9.47D-05 23.9 38709 d= 0,ls=0.0,diis 3 -527.4697688959 -1.09D-05 2.84D-04 3.20D-05 23.9 38710 d= 0,ls=0.0,diis 4 -527.4697726711 -3.78D-06 6.15D-06 1.11D-08 24.0 38711 d= 0,ls=0.0,diis 5 -527.4697726723 -1.21D-09 5.11D-07 7.68D-11 24.0 38712 38713 38714 Total DFT energy = -527.469772672334 38715 One electron energy = -728.155172965288 38716 Coulomb energy = 231.539485738447 38717 Exchange-Corr. energy = -30.854085445492 38718 Nuclear repulsion energy = 0.000000000000 38719 38720 Numeric. integr. density = 18.000000114956 38721 38722 Total iterative time = 0.1s 38723 38724 38725 38726 DFT Final Molecular Orbital Analysis 38727 ------------------------------------ 38728 38729 Vector 1 Occ=2.000000D+00 E=-1.160049D+02 38730 MO Center= 1.9D-18, 1.4D-18, -4.9D-18, r^2= 2.8D-03 38731 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38732 ----- ------------ --------------- ----- ------------ --------------- 38733 1 0.996394 1 Ar s 38734 38735 Vector 2 Occ=2.000000D+00 E=-1.145086D+01 38736 MO Center= -1.5D-17, -1.6D-18, 1.5D-16, r^2= 5.7D-02 38737 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38738 ----- ------------ --------------- ----- ------------ --------------- 38739 2 1.049210 1 Ar s 1 -0.312238 1 Ar s 38740 38741 Vector 3 Occ=2.000000D+00 E=-8.903211D+00 38742 MO Center= 2.9D-17, 2.3D-17, -3.6D-17, r^2= 5.0D-02 38743 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38744 ----- ------------ --------------- ----- ------------ --------------- 38745 6 0.772667 1 Ar py 5 0.482243 1 Ar px 38746 7 -0.403989 1 Ar pz 38747 38748 Vector 4 Occ=2.000000D+00 E=-8.903211D+00 38749 MO Center= 7.2D-18, 3.6D-18, 1.3D-17, r^2= 5.0D-02 38750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38751 ----- ------------ --------------- ----- ------------ --------------- 38752 5 0.848440 1 Ar px 6 -0.522240 1 Ar py 38753 38754 Vector 5 Occ=2.000000D+00 E=-8.903211D+00 38755 MO Center= -1.4D-17, -1.5D-17, -8.2D-17, r^2= 5.0D-02 38756 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38757 ----- ------------ --------------- ----- ------------ --------------- 38758 7 0.910702 1 Ar pz 6 0.350757 1 Ar py 38759 5 0.200927 1 Ar px 38760 38761 Vector 6 Occ=2.000000D+00 E=-1.060061D+00 38762 MO Center= -3.8D-17, 1.1D-16, 4.1D-17, r^2= 6.5D-01 38763 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38764 ----- ------------ --------------- ----- ------------ --------------- 38765 3 0.635168 1 Ar s 4 0.451563 1 Ar s 38766 2 0.393640 1 Ar s 38767 38768 Vector 7 Occ=2.000000D+00 E=-4.791468D-01 38769 MO Center= 7.6D-18, 5.5D-17, 4.8D-17, r^2= 9.3D-01 38770 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38771 ----- ------------ --------------- ----- ------------ --------------- 38772 8 0.735578 1 Ar px 9 0.301489 1 Ar py 38773 11 0.302300 1 Ar px 5 -0.286699 1 Ar px 38774 10 -0.176753 1 Ar pz 38775 38776 Vector 8 Occ=2.000000D+00 E=-4.791468D-01 38777 MO Center= 2.5D-17, -7.1D-17, -4.6D-17, r^2= 9.3D-01 38778 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38779 ----- ------------ --------------- ----- ------------ --------------- 38780 10 0.785006 1 Ar pz 13 0.322613 1 Ar pz 38781 7 -0.305964 1 Ar pz 9 0.185102 1 Ar py 38782 38783 Vector 9 Occ=2.000000D+00 E=-4.791468D-01 38784 MO Center= 5.2D-17, -8.3D-17, -2.3D-17, r^2= 9.3D-01 38785 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38786 ----- ------------ --------------- ----- ------------ --------------- 38787 9 0.733522 1 Ar py 8 -0.330789 1 Ar px 38788 12 0.301454 1 Ar py 6 -0.285898 1 Ar py 38789 38790 Vector 10 Occ=0.000000D+00 E= 4.757032D-01 38791 MO Center= -1.1D-15, -4.5D-17, 4.4D-17, r^2= 2.5D+00 38792 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38793 ----- ------------ --------------- ----- ------------ --------------- 38794 11 1.209888 1 Ar px 8 -1.062292 1 Ar px 38795 5 0.296953 1 Ar px 38796 38797 Vector 11 Occ=0.000000D+00 E= 4.757032D-01 38798 MO Center= -1.2D-16, 2.0D-15, 3.8D-16, r^2= 2.5D+00 38799 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38800 ----- ------------ --------------- ----- ------------ --------------- 38801 12 1.199120 1 Ar py 9 -1.052838 1 Ar py 38802 6 0.294311 1 Ar py 13 0.161375 1 Ar pz 38803 38804 Vector 12 Occ=0.000000D+00 E= 4.757032D-01 38805 MO Center= -6.3D-17, -1.8D-16, 1.2D-15, r^2= 2.5D+00 38806 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38807 ----- ------------ --------------- ----- ------------ --------------- 38808 13 1.200333 1 Ar pz 10 -1.053903 1 Ar pz 38809 7 0.294608 1 Ar pz 12 -0.162018 1 Ar py 38810 38811 Vector 13 Occ=0.000000D+00 E= 5.693464D-01 38812 MO Center= 1.2D-15, -1.5D-15, -1.3D-15, r^2= 1.7D+00 38813 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38814 ----- ------------ --------------- ----- ------------ --------------- 38815 4 1.965188 1 Ar s 3 -1.296931 1 Ar s 38816 14 -0.275025 1 Ar dxx 17 -0.275025 1 Ar dyy 38817 19 -0.275025 1 Ar dzz 38818 38819 Vector 14 Occ=0.000000D+00 E= 9.775095D-01 38820 MO Center= -1.0D-16, -7.5D-17, 2.3D-17, r^2= 5.8D-01 38821 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38822 ----- ------------ --------------- ----- ------------ --------------- 38823 14 0.992388 1 Ar dxx 17 -0.592218 1 Ar dyy 38824 19 -0.400170 1 Ar dzz 38825 38826 Vector 15 Occ=0.000000D+00 E= 9.775095D-01 38827 MO Center= 1.0D-17, -4.3D-18, 3.9D-17, r^2= 5.8D-01 38828 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38829 ----- ------------ --------------- ----- ------------ --------------- 38830 19 0.876472 1 Ar dzz 17 -0.778505 1 Ar dyy 38831 18 0.463237 1 Ar dyz 38832 38833 Vector 16 Occ=0.000000D+00 E= 9.775095D-01 38834 MO Center= 9.1D-18, -1.3D-16, -1.4D-16, r^2= 5.8D-01 38835 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38836 ----- ------------ --------------- ----- ------------ --------------- 38837 18 1.615920 1 Ar dyz 15 -0.303951 1 Ar dxy 38838 19 -0.267133 1 Ar dzz 16 0.247941 1 Ar dxz 38839 17 0.205782 1 Ar dyy 38840 38841 Vector 17 Occ=0.000000D+00 E= 9.775095D-01 38842 MO Center= 6.4D-17, 3.0D-17, 2.9D-17, r^2= 5.8D-01 38843 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38844 ----- ------------ --------------- ----- ------------ --------------- 38845 15 1.262073 1 Ar dxy 16 1.182688 1 Ar dxz 38846 38847 Vector 18 Occ=0.000000D+00 E= 9.775095D-01 38848 MO Center= 1.5D-16, 4.5D-18, -3.7D-17, r^2= 5.8D-01 38849 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38850 ----- ------------ --------------- ----- ------------ --------------- 38851 16 -1.236972 1 Ar dxz 15 1.140873 1 Ar dxy 38852 18 0.409687 1 Ar dyz 38853 38854 Vector 19 Occ=0.000000D+00 E= 4.353467D+00 38855 MO Center= 1.1D-17, 4.3D-18, -2.9D-17, r^2= 6.4D-01 38856 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 38857 ----- ------------ --------------- ----- ------------ --------------- 38858 3 3.841392 1 Ar s 14 -2.022423 1 Ar dxx 38859 17 -2.022423 1 Ar dyy 19 -2.022423 1 Ar dzz 38860 4 0.898540 1 Ar s 2 0.676985 1 Ar s 38861 1 -0.197052 1 Ar s 38862 38863 ----------------------- 38864 Performance information 38865 ----------------------- 38866 38867 Timer overhead = 4.00D-07 seconds/call 38868 38869 Nr. of calls CPU time (s) Wall time (s) GFlops 38870 --------------- ------------------- ------------------------------ ------------------- 38871Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 38872dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.35E-4 2.36E-4 2.37E-4 4.75E-5 0.0 0.0 0.0 38873dft: gues 1 1 1 3.20E-2 3.27E-2 3.30E-2 3.38E-2 3.38E-2 3.39E-2 3.39E-2 0.0 0.0 0.0 38874dft: xc 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.89E-2 0.0 0.0 0.0 38875dft:xcrho 40 47 55 1.40E-2 1.62E-2 2.00E-2 1.35E-2 1.45E-2 1.52E-2 2.77E-4 0.0 0.0 0.0 38876dft:tabcd 40 47 55 1.60E-2 1.80E-2 2.00E-2 1.95E-2 2.01E-2 2.09E-2 3.80E-4 0.0 0.0 0.0 38877dft:ebf 40 47 55 1.30E-2 1.82E-2 2.10E-2 1.69E-2 1.87E-2 2.14E-2 3.89E-4 0.0 0.0 0.0 38878dft:excf 40 47 55 1.50E-2 1.87E-2 2.10E-2 1.83E-2 1.92E-2 1.98E-2 3.60E-4 0.0 0.0 0.0 38879dft:diag 6 6 6 0.0 0.0 0.0 3.97E-4 3.98E-4 3.98E-4 6.64E-5 0.0 0.0 0.0 38880dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.88E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 38881dft:bld12 5 5 5 2.00E-3 2.00E-3 2.00E-3 5.07E-4 5.10E-4 5.11E-4 1.02E-4 0.0 0.0 0.0 38882dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.77E-3 1.77E-3 1.78E-3 3.55E-4 0.0 0.0 0.0 38883dft:fockb 5 5 5 0.14 0.14 0.14 0.14 0.14 0.14 2.90E-2 0.0 0.0 0.0 38884dft:dgemm 41 41 41 2.00E-3 2.75E-3 3.00E-3 1.11E-3 1.15E-3 1.16E-3 2.83E-5 0.0 0.0 0.0 38885dft:scfen 1 1 1 2.00E-3 3.50E-3 5.00E-3 4.57E-3 4.57E-3 4.57E-3 4.57E-3 0.0 0.0 0.0 38886dft:scf 1 1 1 0.18 0.18 0.18 0.19 0.19 0.19 0.19 0.0 0.0 0.0 38887dft:total 1 1 1 0.19 0.20 0.20 0.20 0.20 0.20 0.20 0.0 0.0 0.0 38888 38889 The average no. of pstat calls per process was 2.69D+02 38890 with a timing overhead of 1.08D-04s 38891 38892 38893 Task times cpu: 0.2s wall: 0.2s 38894 38895 38896 NWChem Input Module 38897 ------------------- 38898 38899 38900 38901 NWChem DFT Module 38902 ----------------- 38903 38904 38905 38906 38907 Summary of "ao basis" -> "ao basis" (cartesian) 38908 ------------------------------------------------------------------------------ 38909 Tag Description Shells Functions and Types 38910 ---------------- ------------------------------ ------ --------------------- 38911 Ar user specified 8 19 4s3p1d 38912 38913 38914 Caching 1-el integrals 38915 38916 General Information 38917 ------------------- 38918 SCF calculation type: DFT 38919 Wavefunction type: closed shell. 38920 No. of atoms : 1 38921 No. of electrons : 18 38922 Alpha electrons : 9 38923 Beta electrons : 9 38924 Charge : 0 38925 Spin multiplicity: 1 38926 Use of symmetry is: off; symmetry adaption is: off 38927 Maximum number of iterations: 30 38928 AO basis - number of functions: 19 38929 number of shells: 8 38930 Convergence on energy requested: 1.00D-06 38931 Convergence on density requested: 1.00D-05 38932 Convergence on gradient requested: 5.00D-04 38933 38934 XC Information 38935 -------------- 38936 Slater Exchange Functional 1.000 local 38937 VWN V Correlation Functional 1.000 local 38938 38939 Grid Information 38940 ---------------- 38941 Grid used for XC integration: medium 38942 Radial quadrature: Mura-Knowles 38943 Angular quadrature: Lebedev. 38944 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 38945 --- ---------- --------- --------- --------- 38946 Ar 1.00 88 4.0 590 38947 Grid pruning is: on 38948 Number of quadrature shells: 88 38949 Spatial weights used: Erf1 38950 38951 Convergence Information 38952 ----------------------- 38953 Convergence aids based upon iterative change in 38954 total energy or number of iterations. 38955 Levelshifting, if invoked, occurs when the 38956 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 38957 DIIS, if invoked, will attempt to extrapolate 38958 using up to (NFOCK): 10 stored Fock matrices. 38959 38960 Damping( 0%) Levelshifting(0.5) DIIS 38961 --------------- ------------------- --------------- 38962 dE on: start ASAP start 38963 dE off: 2 iters 30 iters 30 iters 38964 38965 38966 Screening Tolerance Information 38967 ------------------------------- 38968 Density screening/tol_rho: 1.00D-10 38969 AO Gaussian exp screening on grid/accAOfunc: 14 38970 CD Gaussian exp screening on grid/accCDfunc: 20 38971 XC Gaussian exp screening on grid/accXCfunc: 20 38972 Schwarz screening/accCoul: 1.00D-08 38973 38974 ================================== 38975 === Current Density Functional === 38976 ================================== 38977 38978 1.00000000 SSB-D (M Swart, M Sola, FM Bickelhaupt, J.Chem.Phys. 131, 094103 (2009) doi:10.1063/1.3213193) 38979 38980 Superposition of Atomic Density Guess 38981 ------------------------------------- 38982 38983 Sum of atomic energies: -526.71772032 38984 38985 Non-variational initial energy 38986 ------------------------------ 38987 38988 Total energy = -526.717720 38989 1-e energy = -727.986939 38990 2-e energy = 201.269218 38991 HOMO = -0.592639 38992 LUMO = 0.610043 38993 38994 Time after variat. SCF: 24.0 38995 Time prior to 1st pass: 24.0 38996 38997 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 38998 Record size in doubles = 12289 No. of grid_pts per rec = 3070 38999 Max. records in memory = 6 Max. recs in file = 253312716 39000 39001 39002 Memory utilization after 1st SCF pass: 39003 Heap Space remaining (MW): 13.03 13031073 39004 Stack Space remaining (MW): 13.11 13107002 39005 39006 convergence iter energy DeltaE RMS-Dens Diis-err time 39007 ---------------- ----- ----------------- --------- --------- --------- ------ 39008 d= 0,ls=0.0,diis 1 -529.1299077971 -5.29D+02 8.52D-03 2.00D-02 24.1 39009 d= 0,ls=0.0,diis 2 -529.1308840404 -9.76D-04 5.01D-03 4.53D-03 24.1 39010 d= 0,ls=0.0,diis 3 -529.1314325146 -5.48D-04 1.33D-03 6.87D-04 24.1 39011 d= 0,ls=0.0,diis 4 -529.1315195039 -8.70D-05 2.86D-05 2.73D-07 24.2 39012 d= 0,ls=0.0,diis 5 -529.1315195443 -4.04D-08 7.44D-08 2.47D-12 24.2 39013 39014 39015 Total DFT energy = -529.131519544289 39016 One electron energy = -728.524456228621 39017 Coulomb energy = 231.946521482558 39018 Exchange-Corr. energy = -32.553584798225 39019 Nuclear repulsion energy = 0.000000000000 39020 39021 Numeric. integr. density = 18.000000110787 39022 39023 Total iterative time = 0.1s 39024 39025 39026 39027 DFT Final Molecular Orbital Analysis 39028 ------------------------------------ 39029 39030 Vector 1 Occ=2.000000D+00 E=-1.145092D+02 39031 MO Center= 3.7D-18, -2.2D-18, -4.6D-20, r^2= 2.8D-03 39032 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39033 ----- ------------ --------------- ----- ------------ --------------- 39034 1 0.996741 1 Ar s 39035 39036 Vector 2 Occ=2.000000D+00 E=-1.096033D+01 39037 MO Center= -1.6D-17, -7.8D-17, -1.2D-16, r^2= 5.7D-02 39038 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39039 ----- ------------ --------------- ----- ------------ --------------- 39040 2 1.052182 1 Ar s 1 -0.312269 1 Ar s 39041 39042 Vector 3 Occ=2.000000D+00 E=-8.512206D+00 39043 MO Center= 6.0D-17, 3.0D-18, 4.5D-17, r^2= 4.9D-02 39044 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39045 ----- ------------ --------------- ----- ------------ --------------- 39046 5 0.721397 1 Ar px 7 0.618378 1 Ar pz 39047 6 0.302022 1 Ar py 39048 39049 Vector 4 Occ=2.000000D+00 E=-8.512206D+00 39050 MO Center= -1.6D-17, 8.6D-17, -1.6D-17, r^2= 4.9D-02 39051 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39052 ----- ------------ --------------- ----- ------------ --------------- 39053 6 0.892489 1 Ar py 5 -0.438006 1 Ar px 39054 39055 Vector 5 Occ=2.000000D+00 E=-8.512206D+00 39056 MO Center= -1.1D-17, 1.5D-18, 3.1D-17, r^2= 4.9D-02 39057 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39058 ----- ------------ --------------- ----- ------------ --------------- 39059 7 0.778456 1 Ar pz 5 -0.530810 1 Ar px 39060 6 -0.325989 1 Ar py 39061 39062 Vector 6 Occ=2.000000D+00 E=-9.054167D-01 39063 MO Center= 5.1D-17, 1.1D-16, 2.1D-16, r^2= 6.4D-01 39064 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39065 ----- ------------ --------------- ----- ------------ --------------- 39066 3 0.635131 1 Ar s 4 0.430256 1 Ar s 39067 2 0.389501 1 Ar s 39068 39069 Vector 7 Occ=2.000000D+00 E=-3.883386D-01 39070 MO Center= 5.9D-17, -2.0D-17, -2.8D-16, r^2= 9.2D-01 39071 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39072 ----- ------------ --------------- ----- ------------ --------------- 39073 10 0.818877 1 Ar pz 13 0.328242 1 Ar pz 39074 7 -0.317537 1 Ar pz 39075 39076 Vector 8 Occ=2.000000D+00 E=-3.883386D-01 39077 MO Center= -1.5D-16, -1.9D-16, 2.3D-17, r^2= 9.2D-01 39078 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39079 ----- ------------ --------------- ----- ------------ --------------- 39080 9 0.804837 1 Ar py 12 0.322614 1 Ar py 39081 6 -0.312092 1 Ar py 8 0.150989 1 Ar px 39082 39083 Vector 9 Occ=2.000000D+00 E=-3.883386D-01 39084 MO Center= 8.3D-17, 1.9D-16, -4.7D-17, r^2= 9.2D-01 39085 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39086 ----- ------------ --------------- ----- ------------ --------------- 39087 8 0.805677 1 Ar px 11 0.322951 1 Ar px 39088 5 -0.312418 1 Ar px 9 -0.151138 1 Ar py 39089 39090 Vector 10 Occ=0.000000D+00 E= 3.954416D-01 39091 MO Center= 9.1D-17, 1.9D-16, 3.2D-15, r^2= 2.5D+00 39092 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39093 ----- ------------ --------------- ----- ------------ --------------- 39094 13 1.209267 1 Ar pz 10 -1.056195 1 Ar pz 39095 7 0.293814 1 Ar pz 39096 39097 Vector 11 Occ=0.000000D+00 E= 3.954416D-01 39098 MO Center= -6.2D-16, 1.5D-15, 5.4D-17, r^2= 2.5D+00 39099 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39100 ----- ------------ --------------- ----- ------------ --------------- 39101 12 1.049790 1 Ar py 9 -0.916905 1 Ar py 39102 11 -0.606061 1 Ar px 8 0.529344 1 Ar px 39103 6 0.255066 1 Ar py 39104 39105 Vector 12 Occ=0.000000D+00 E= 3.954416D-01 39106 MO Center= 3.9D-16, 3.5D-16, -3.7D-17, r^2= 2.5D+00 39107 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39108 ----- ------------ --------------- ----- ------------ --------------- 39109 11 1.049403 1 Ar px 8 -0.916568 1 Ar px 39110 12 0.602418 1 Ar py 9 -0.526163 1 Ar py 39111 5 0.254972 1 Ar px 39112 39113 Vector 13 Occ=0.000000D+00 E= 4.968099D-01 39114 MO Center= 3.2D-16, -1.8D-15, -3.0D-15, r^2= 1.7D+00 39115 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39116 ----- ------------ --------------- ----- ------------ --------------- 39117 4 1.964807 1 Ar s 3 -1.310136 1 Ar s 39118 14 -0.264787 1 Ar dxx 17 -0.264787 1 Ar dyy 39119 19 -0.264787 1 Ar dzz 39120 39121 Vector 14 Occ=0.000000D+00 E= 8.299125D-01 39122 MO Center= 1.3D-18, -1.4D-16, 7.9D-17, r^2= 5.8D-01 39123 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39124 ----- ------------ --------------- ----- ------------ --------------- 39125 17 0.876298 1 Ar dyy 19 -0.849814 1 Ar dzz 39126 39127 Vector 15 Occ=0.000000D+00 E= 8.299125D-01 39128 MO Center= 1.4D-17, -1.5D-16, 5.5D-17, r^2= 5.8D-01 39129 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39130 ----- ------------ --------------- ----- ------------ --------------- 39131 14 0.999012 1 Ar dxx 19 -0.524772 1 Ar dzz 39132 17 -0.474240 1 Ar dyy 39133 39134 Vector 16 Occ=0.000000D+00 E= 8.299125D-01 39135 MO Center= -3.3D-18, 1.3D-16, -2.9D-17, r^2= 5.8D-01 39136 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39137 ----- ------------ --------------- ----- ------------ --------------- 39138 18 1.524473 1 Ar dyz 15 -0.766897 1 Ar dxy 39139 16 0.259763 1 Ar dxz 39140 39141 Vector 17 Occ=0.000000D+00 E= 8.299125D-01 39142 MO Center= -3.4D-16, 3.1D-16, -1.5D-16, r^2= 5.8D-01 39143 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39144 ----- ------------ --------------- ----- ------------ --------------- 39145 15 1.551993 1 Ar dxy 18 0.763101 1 Ar dyz 39146 39147 Vector 18 Occ=0.000000D+00 E= 8.299125D-01 39148 MO Center= 2.2D-16, -4.2D-17, -2.4D-16, r^2= 5.8D-01 39149 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39150 ----- ------------ --------------- ----- ------------ --------------- 39151 16 1.709076 1 Ar dxz 18 -0.277258 1 Ar dyz 39152 39153 Vector 19 Occ=0.000000D+00 E= 4.157485D+00 39154 MO Center= 6.4D-18, 1.2D-17, 1.5D-17, r^2= 6.5D-01 39155 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39156 ----- ------------ --------------- ----- ------------ --------------- 39157 3 3.836752 1 Ar s 14 -2.023655 1 Ar dxx 39158 17 -2.023655 1 Ar dyy 19 -2.023655 1 Ar dzz 39159 4 0.909746 1 Ar s 2 0.674773 1 Ar s 39160 1 -0.195667 1 Ar s 39161 39162 ----------------------- 39163 Performance information 39164 ----------------------- 39165 39166 Timer overhead = 5.00D-07 seconds/call 39167 39168 Nr. of calls CPU time (s) Wall time (s) GFlops 39169 --------------- ------------------- ------------------------------ ------------------- 39170Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 39171dft: 1-e 5 5 5 0.0 0.0 0.0 2.29E-4 2.30E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 39172dft: gues 1 1 1 3.30E-2 3.35E-2 3.40E-2 3.34E-2 3.34E-2 3.34E-2 3.34E-2 0.0 0.0 0.0 39173dft: xc 5 5 5 0.13 0.13 0.13 0.13 0.13 0.13 2.67E-2 0.0 0.0 0.0 39174dft:xcrho 35 47 60 1.20E-2 1.50E-2 1.70E-2 1.34E-2 1.45E-2 1.52E-2 2.53E-4 0.0 0.0 0.0 39175dft:tabcd 35 47 60 2.00E-2 2.17E-2 2.30E-2 1.87E-2 1.99E-2 2.09E-2 3.48E-4 0.0 0.0 0.0 39176dft:ebf 35 47 60 1.80E-2 1.90E-2 2.20E-2 1.73E-2 1.86E-2 2.13E-2 3.55E-4 0.0 0.0 0.0 39177dft:excf 35 47 60 1.90E-2 2.07E-2 2.20E-2 2.08E-2 2.16E-2 2.26E-2 3.76E-4 0.0 0.0 0.0 39178dft:diag 6 6 6 0.0 0.0 0.0 4.01E-4 4.01E-4 4.02E-4 6.70E-5 0.0 0.0 0.0 39179dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.83E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 39180dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 5.04E-4 5.04E-4 5.06E-4 1.01E-4 0.0 0.0 0.0 39181dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.77E-3 1.77E-3 1.77E-3 3.54E-4 0.0 0.0 0.0 39182dft:fockb 5 5 5 0.13 0.13 0.13 0.13 0.13 0.13 2.68E-2 0.0 0.0 0.0 39183dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.10E-3 1.14E-3 1.16E-3 2.82E-5 0.0 0.0 0.0 39184dft:scfen 1 1 1 1.00E-3 3.25E-3 4.00E-3 4.52E-3 4.52E-3 4.52E-3 4.52E-3 0.0 0.0 0.0 39185dft:scf 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 39186dft:total 1 1 1 0.18 0.19 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 39187 39188 The average no. of pstat calls per process was 2.69D+02 39189 with a timing overhead of 1.34D-04s 39190 39191 39192 Task times cpu: 0.2s wall: 0.2s 39193 39194 39195 NWChem Input Module 39196 ------------------- 39197 39198 39199 39200 NWChem DFT Module 39201 ----------------- 39202 39203 39204 39205 39206 Summary of "ao basis" -> "ao basis" (cartesian) 39207 ------------------------------------------------------------------------------ 39208 Tag Description Shells Functions and Types 39209 ---------------- ------------------------------ ------ --------------------- 39210 Ar user specified 8 19 4s3p1d 39211 39212 39213 int_init: cando_txs set to always be F 39214 Caching 1-el integrals 39215 39216 General Information 39217 ------------------- 39218 SCF calculation type: DFT 39219 Wavefunction type: closed shell. 39220 No. of atoms : 1 39221 No. of electrons : 18 39222 Alpha electrons : 9 39223 Beta electrons : 9 39224 Charge : 0 39225 Spin multiplicity: 1 39226 Use of symmetry is: off; symmetry adaption is: off 39227 Maximum number of iterations: 30 39228 This is a Direct SCF calculation. 39229 AO basis - number of functions: 19 39230 number of shells: 8 39231 Convergence on energy requested: 1.00D-06 39232 Convergence on density requested: 1.00D-05 39233 Convergence on gradient requested: 5.00D-04 39234 39235 XC Information 39236 -------------- 39237 Slater Exchange Functional 1.000 local 39238 VWN V Correlation Functional 1.000 local 39239 39240 Range-Separation Parameters 39241 --------------------------- 39242 Alpha : 0.00 39243 Beta : 1.00 39244 Gamma : 0.33 39245 Short-Range HF : T 39246 39247 Grid Information 39248 ---------------- 39249 Grid used for XC integration: medium 39250 Radial quadrature: Mura-Knowles 39251 Angular quadrature: Lebedev. 39252 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 39253 --- ---------- --------- --------- --------- 39254 Ar 1.00 88 4.0 590 39255 Grid pruning is: on 39256 Number of quadrature shells: 88 39257 Spatial weights used: Erf1 39258 39259 Convergence Information 39260 ----------------------- 39261 Convergence aids based upon iterative change in 39262 total energy or number of iterations. 39263 Levelshifting, if invoked, occurs when the 39264 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 39265 DIIS, if invoked, will attempt to extrapolate 39266 using up to (NFOCK): 10 stored Fock matrices. 39267 39268 Damping( 0%) Levelshifting(0.5) DIIS 39269 --------------- ------------------- --------------- 39270 dE on: start ASAP start 39271 dE off: 2 iters 30 iters 30 iters 39272 39273 39274 Screening Tolerance Information 39275 ------------------------------- 39276 Density screening/tol_rho: 1.00D-10 39277 AO Gaussian exp screening on grid/accAOfunc: 14 39278 CD Gaussian exp screening on grid/accCDfunc: 20 39279 XC Gaussian exp screening on grid/accXCfunc: 20 39280 Schwarz screening/accCoul: 1.00D-08 39281 39282 ================================== 39283 === Current Density Functional === 39284 ================================== 39285 39286 0.25000000 Hartree-Fock Exchange 39287 1.00000000 HSE (J Heyd, GE Scuseria, M Ernzerhof, J.Chem.Phys. 118, 8207 (2003) doi:10.1063/1.2204597) 39288 39289 Range-Separation Parameters 39290 --------------------------- 39291 Alpha : 0.00 39292 Beta : 1.00 39293 Gamma : 0.33 39294 Short-Range HF : T 39295 39296 Superposition of Atomic Density Guess 39297 ------------------------------------- 39298 39299 Sum of atomic energies: -526.71772032 39300 39301 Non-variational initial energy 39302 ------------------------------ 39303 39304 Total energy = -526.717720 39305 1-e energy = -727.986939 39306 2-e energy = 201.269218 39307 HOMO = -0.592639 39308 LUMO = 0.610043 39309 39310 Time after variat. SCF: 24.2 39311 Time prior to 1st pass: 24.2 39312 39313 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 39314 Record size in doubles = 12289 No. of grid_pts per rec = 3070 39315 Max. records in memory = 6 Max. recs in file = 253312716 39316 39317 39318 Memory utilization after 1st SCF pass: 39319 Heap Space remaining (MW): 13.03 13032913 39320 Stack Space remaining (MW): 13.11 13107002 39321 39322 convergence iter energy DeltaE RMS-Dens Diis-err time 39323 ---------------- ----- ----------------- --------- --------- --------- ------ 39324 d= 0,ls=0.0,diis 1 -527.3540152534 -5.27D+02 5.24D-03 9.40D-02 24.2 39325 d= 0,ls=0.0,diis 2 -527.3557215175 -1.71D-03 2.54D-03 7.10D-04 24.3 39326 d= 0,ls=0.0,diis 3 -527.3557695978 -4.81D-05 1.09D-03 4.58D-04 24.3 39327 d= 0,ls=0.0,diis 4 -527.3558282552 -5.87D-05 1.88D-05 1.28D-07 24.3 39328 d= 0,ls=0.0,diis 5 -527.3558282731 -1.79D-08 2.36D-07 2.12D-11 24.3 39329 39330 39331 Total DFT energy = -527.355828273085 39332 One electron energy = -728.198469495235 39333 Coulomb energy = 231.581191768060 39334 Exchange-Corr. energy = -30.738550545910 39335 Nuclear repulsion energy = 0.000000000000 39336 39337 Numeric. integr. density = 18.000000114137 39338 39339 Total iterative time = 0.1s 39340 39341 39342 39343 DFT Final Molecular Orbital Analysis 39344 ------------------------------------ 39345 39346 Vector 1 Occ=2.000000D+00 E=-1.152538D+02 39347 MO Center= 1.9D-18, -3.2D-18, -8.0D-19, r^2= 2.8D-03 39348 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39349 ----- ------------ --------------- ----- ------------ --------------- 39350 1 0.996266 1 Ar s 39351 39352 Vector 2 Occ=2.000000D+00 E=-1.116535D+01 39353 MO Center= 1.3D-16, 5.4D-17, 2.5D-17, r^2= 5.7D-02 39354 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39355 ----- ------------ --------------- ----- ------------ --------------- 39356 2 1.047317 1 Ar s 1 -0.311820 1 Ar s 39357 39358 Vector 3 Occ=2.000000D+00 E=-8.692571D+00 39359 MO Center= -7.8D-17, 2.6D-17, 8.5D-18, r^2= 5.0D-02 39360 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39361 ----- ------------ --------------- ----- ------------ --------------- 39362 5 0.946771 1 Ar px 6 -0.280973 1 Ar py 39363 39364 Vector 4 Occ=2.000000D+00 E=-8.692571D+00 39365 MO Center= -1.9D-17, 8.0D-18, 1.8D-17, r^2= 5.0D-02 39366 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39367 ----- ------------ --------------- ----- ------------ --------------- 39368 6 0.784926 1 Ar py 7 -0.593976 1 Ar pz 39369 5 0.151927 1 Ar px 39370 39371 Vector 5 Occ=2.000000D+00 E=-8.692571D+00 39372 MO Center= -1.6D-17, 2.1D-18, -6.2D-17, r^2= 5.0D-02 39373 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39374 ----- ------------ --------------- ----- ------------ --------------- 39375 7 0.788996 1 Ar pz 6 0.544925 1 Ar py 39376 5 0.269332 1 Ar px 39377 39378 Vector 6 Occ=2.000000D+00 E=-9.447512D-01 39379 MO Center= -1.3D-17, -1.0D-16, -6.4D-17, r^2= 6.5D-01 39380 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39381 ----- ------------ --------------- ----- ------------ --------------- 39382 3 0.643340 1 Ar s 4 0.446604 1 Ar s 39383 2 0.396176 1 Ar s 39384 39385 Vector 7 Occ=2.000000D+00 E=-4.015927D-01 39386 MO Center= 1.5D-16, 7.8D-17, 1.9D-16, r^2= 9.3D-01 39387 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39388 ----- ------------ --------------- ----- ------------ --------------- 39389 10 0.670518 1 Ar pz 8 0.334038 1 Ar px 39390 9 0.322064 1 Ar py 13 0.274234 1 Ar pz 39391 7 -0.261833 1 Ar pz 39392 39393 Vector 8 Occ=2.000000D+00 E=-4.015927D-01 39394 MO Center= -9.2D-17, 6.6D-17, -2.2D-17, r^2= 9.3D-01 39395 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39396 ----- ------------ --------------- ----- ------------ --------------- 39397 9 0.584051 1 Ar py 10 -0.452444 1 Ar pz 39398 8 0.345080 1 Ar px 12 0.238870 1 Ar py 39399 6 -0.228068 1 Ar py 13 -0.185044 1 Ar pz 39400 7 0.176676 1 Ar pz 39401 39402 Vector 9 Occ=2.000000D+00 E=-4.015927D-01 39403 MO Center= -1.3D-16, 3.3D-17, -4.2D-17, r^2= 9.3D-01 39404 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39405 ----- ------------ --------------- ----- ------------ --------------- 39406 8 0.658968 1 Ar px 9 -0.469106 1 Ar py 39407 11 0.269510 1 Ar px 5 -0.257323 1 Ar px 39408 12 -0.191859 1 Ar py 6 0.183183 1 Ar py 39409 39410 Vector 10 Occ=0.000000D+00 E= 4.131423D-01 39411 MO Center= 6.8D-16, 4.7D-17, 5.4D-16, r^2= 2.5D+00 39412 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39413 ----- ------------ --------------- ----- ------------ --------------- 39414 11 0.928265 1 Ar px 8 -0.814187 1 Ar px 39415 13 0.772720 1 Ar pz 10 -0.677757 1 Ar pz 39416 5 0.227957 1 Ar px 7 0.189759 1 Ar pz 39417 39418 Vector 11 Occ=0.000000D+00 E= 4.131423D-01 39419 MO Center= 1.4D-15, -2.2D-15, -1.4D-15, r^2= 2.5D+00 39420 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39421 ----- ------------ --------------- ----- ------------ --------------- 39422 12 0.898928 1 Ar py 9 -0.788455 1 Ar py 39423 13 0.576307 1 Ar pz 11 -0.572489 1 Ar px 39424 10 -0.505482 1 Ar pz 8 0.502134 1 Ar px 39425 6 0.220753 1 Ar py 39426 39427 Vector 12 Occ=0.000000D+00 E= 4.131423D-01 39428 MO Center= -3.8D-16, -4.9D-16, 4.5D-16, r^2= 2.5D+00 39429 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39430 ----- ------------ --------------- ----- ------------ --------------- 39431 12 0.806660 1 Ar py 13 -0.733976 1 Ar pz 39432 9 -0.707526 1 Ar py 10 0.643774 1 Ar pz 39433 11 0.527755 1 Ar px 8 -0.462897 1 Ar px 39434 6 0.198094 1 Ar py 7 -0.180245 1 Ar pz 39435 39436 Vector 13 Occ=0.000000D+00 E= 5.145020D-01 39437 MO Center= -1.5D-15, 2.5D-15, 2.8D-16, r^2= 1.7D+00 39438 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39439 ----- ------------ --------------- ----- ------------ --------------- 39440 4 1.960905 1 Ar s 3 -1.318952 1 Ar s 39441 14 -0.262361 1 Ar dxx 17 -0.262361 1 Ar dyy 39442 19 -0.262361 1 Ar dzz 39443 39444 Vector 14 Occ=0.000000D+00 E= 8.914216D-01 39445 MO Center= -6.5D-18, -2.9D-16, 4.2D-17, r^2= 5.8D-01 39446 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39447 ----- ------------ --------------- ----- ------------ --------------- 39448 19 0.931266 1 Ar dzz 17 -0.780727 1 Ar dyy 39449 14 -0.150539 1 Ar dxx 39450 39451 Vector 15 Occ=0.000000D+00 E= 8.914216D-01 39452 MO Center= -9.4D-17, -1.4D-17, 2.6D-17, r^2= 5.8D-01 39453 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39454 ----- ------------ --------------- ----- ------------ --------------- 39455 14 0.987447 1 Ar dxx 17 -0.623287 1 Ar dyy 39456 19 -0.364159 1 Ar dzz 39457 39458 Vector 16 Occ=0.000000D+00 E= 8.914216D-01 39459 MO Center= -1.9D-16, 2.3D-16, -1.7D-16, r^2= 5.8D-01 39460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39461 ----- ------------ --------------- ----- ------------ --------------- 39462 15 1.305329 1 Ar dxy 16 -1.093275 1 Ar dxz 39463 18 -0.316719 1 Ar dyz 39464 39465 Vector 17 Occ=0.000000D+00 E= 8.914216D-01 39466 MO Center= 6.8D-17, -1.6D-16, -2.7D-17, r^2= 5.8D-01 39467 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39468 ----- ------------ --------------- ----- ------------ --------------- 39469 18 1.533671 1 Ar dyz 16 -0.759993 1 Ar dxz 39470 15 -0.264224 1 Ar dxy 39471 39472 Vector 18 Occ=0.000000D+00 E= 8.914216D-01 39473 MO Center= 2.2D-17, 5.0D-17, 4.7D-17, r^2= 5.8D-01 39474 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39475 ----- ------------ --------------- ----- ------------ --------------- 39476 15 1.104798 1 Ar dxy 16 1.106804 1 Ar dxz 39477 18 0.739337 1 Ar dyz 39478 39479 Vector 19 Occ=0.000000D+00 E= 4.229519D+00 39480 MO Center= -3.1D-17, -8.4D-17, -8.8D-17, r^2= 6.5D-01 39481 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39482 ----- ------------ --------------- ----- ------------ --------------- 39483 3 3.832596 1 Ar s 14 -2.024137 1 Ar dxx 39484 17 -2.024137 1 Ar dyy 19 -2.024137 1 Ar dzz 39485 4 0.910298 1 Ar s 2 0.678448 1 Ar s 39486 1 -0.197180 1 Ar s 39487 39488 ----------------------- 39489 Performance information 39490 ----------------------- 39491 39492 Timer overhead = 4.00D-07 seconds/call 39493 39494 Nr. of calls CPU time (s) Wall time (s) GFlops 39495 --------------- ------------------- ------------------------------ ------------------- 39496Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 39497dft: 1-e 5 5 5 0.0 0.0 0.0 2.29E-4 2.31E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 39498dft: gues 1 1 1 2.30E-2 2.42E-2 2.50E-2 2.49E-2 2.50E-2 2.50E-2 2.50E-2 0.0 0.0 0.0 39499dft: xc 5 5 5 0.13 0.13 0.13 0.14 0.14 0.14 2.70E-2 0.0 0.0 0.0 39500dft:xcrho 40 47 50 1.50E-2 1.67E-2 1.80E-2 1.43E-2 1.46E-2 1.51E-2 3.02E-4 0.0 0.0 0.0 39501dft:tabcd 40 47 50 1.90E-2 2.02E-2 2.20E-2 1.86E-2 2.02E-2 2.13E-2 4.25E-4 0.0 0.0 0.0 39502dft:ebf 40 47 50 1.50E-2 1.62E-2 1.90E-2 1.70E-2 1.87E-2 2.28E-2 4.57E-4 0.0 0.0 0.0 39503dft:excf 40 47 50 2.30E-2 2.72E-2 3.00E-2 2.79E-2 2.90E-2 3.07E-2 6.13E-4 0.0 0.0 0.0 39504dft:diag 6 6 6 0.0 0.0 0.0 3.99E-4 3.99E-4 4.01E-4 6.68E-5 0.0 0.0 0.0 39505dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.88E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 39506dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 5.02E-4 5.03E-4 5.04E-4 1.01E-4 0.0 0.0 0.0 39507dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.77E-3 1.77E-3 1.77E-3 3.54E-4 0.0 0.0 0.0 39508dft:fockb 5 5 5 0.13 0.13 0.13 0.14 0.14 0.14 2.71E-2 0.0 0.0 0.0 39509dft:dgemm 41 41 41 1.00E-3 1.25E-3 2.00E-3 1.09E-3 1.14E-3 1.15E-3 2.81E-5 0.0 0.0 0.0 39510dft:scfen 1 1 1 2.00E-3 3.50E-3 4.00E-3 4.75E-3 4.75E-3 4.75E-3 4.75E-3 0.0 0.0 0.0 39511dft:scf 1 1 1 0.16 0.16 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 39512dft:total 1 1 1 0.16 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 39513 39514 The average no. of pstat calls per process was 2.69D+02 39515 with a timing overhead of 1.08D-04s 39516 39517 39518 Task times cpu: 0.2s wall: 0.2s 39519 39520 39521 NWChem Input Module 39522 ------------------- 39523 39524 39525 39526 NWChem DFT Module 39527 ----------------- 39528 39529 39530 39531 39532 Summary of "ao basis" -> "ao basis" (cartesian) 39533 ------------------------------------------------------------------------------ 39534 Tag Description Shells Functions and Types 39535 ---------------- ------------------------------ ------ --------------------- 39536 Ar user specified 8 19 4s3p1d 39537 39538 39539 int_init: cando_txs set to always be F 39540 Caching 1-el integrals 39541 39542 General Information 39543 ------------------- 39544 SCF calculation type: DFT 39545 Wavefunction type: closed shell. 39546 No. of atoms : 1 39547 No. of electrons : 18 39548 Alpha electrons : 9 39549 Beta electrons : 9 39550 Charge : 0 39551 Spin multiplicity: 1 39552 Use of symmetry is: off; symmetry adaption is: off 39553 Maximum number of iterations: 30 39554 This is a Direct SCF calculation. 39555 AO basis - number of functions: 19 39556 number of shells: 8 39557 Convergence on energy requested: 1.00D-06 39558 Convergence on density requested: 1.00D-05 39559 Convergence on gradient requested: 5.00D-04 39560 39561 XC Information 39562 -------------- 39563 Slater Exchange Functional 1.000 local 39564 VWN V Correlation Functional 1.000 local 39565 39566 Range-Separation Parameters 39567 --------------------------- 39568 Alpha : 0.00 39569 Beta : 0.34 39570 Gamma : 1.52 39571 Short-Range HF : F 39572 39573 Grid Information 39574 ---------------- 39575 Grid used for XC integration: medium 39576 Radial quadrature: Mura-Knowles 39577 Angular quadrature: Lebedev. 39578 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 39579 --- ---------- --------- --------- --------- 39580 Ar 1.00 88 4.0 590 39581 Grid pruning is: on 39582 Number of quadrature shells: 88 39583 Spatial weights used: Erf1 39584 39585 Convergence Information 39586 ----------------------- 39587 Convergence aids based upon iterative change in 39588 total energy or number of iterations. 39589 Levelshifting, if invoked, occurs when the 39590 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 39591 DIIS, if invoked, will attempt to extrapolate 39592 using up to (NFOCK): 10 stored Fock matrices. 39593 39594 Damping( 0%) Levelshifting(0.5) DIIS 39595 --------------- ------------------- --------------- 39596 dE on: start ASAP start 39597 dE off: 2 iters 30 iters 30 iters 39598 39599 39600 Screening Tolerance Information 39601 ------------------------------- 39602 Density screening/tol_rho: 1.00D-10 39603 AO Gaussian exp screening on grid/accAOfunc: 14 39604 CD Gaussian exp screening on grid/accCDfunc: 20 39605 XC Gaussian exp screening on grid/accXCfunc: 20 39606 Schwarz screening/accCoul: 1.00D-08 39607 39608 ================================== 39609 === Current Density Functional === 39610 ================================== 39611 39612 1.00000000 Hartree-Fock Exchange 39613 1.00000000 CAM-S12g (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) 39614 GRIMME D3 Correction type 39615 1.00000000 C6 coefficient 39616 0.86124355 C8 coefficient 39617 1.20250451 Cr,6 coefficient 39618 1.00000000 Cr,8 coefficient 39619 14.00000000 Alpha damping parameter 39620 39621 Range-Separation Parameters 39622 --------------------------- 39623 Alpha : 0.00 39624 Beta : 0.34 39625 Gamma : 1.52 39626 Short-Range HF : F 39627 39628 Superposition of Atomic Density Guess 39629 ------------------------------------- 39630 39631 Sum of atomic energies: -526.71772032 39632 39633 Non-variational initial energy 39634 ------------------------------ 39635 39636 Total energy = -526.717720 39637 1-e energy = -727.986939 39638 2-e energy = 201.269218 39639 HOMO = -0.592639 39640 LUMO = 0.610043 39641 39642 Time after variat. SCF: 24.4 39643 Time prior to 1st pass: 24.4 39644 39645 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 39646 Record size in doubles = 12289 No. of grid_pts per rec = 3070 39647 Max. records in memory = 6 Max. recs in file = 253312716 39648 39649 39650 Memory utilization after 1st SCF pass: 39651 Heap Space remaining (MW): 13.03 13032913 39652 Stack Space remaining (MW): 13.11 13107002 39653 39654 convergence iter energy DeltaE RMS-Dens Diis-err time 39655 ---------------- ----- ----------------- --------- --------- --------- ------ 39656 d= 0,ls=0.0,diis 1 -527.4108384571 -5.27D+02 6.19D-03 1.02D-01 24.4 39657 d= 0,ls=0.0,diis 2 -527.4128876755 -2.05D-03 2.07D-03 6.03D-04 24.4 39658 d= 0,ls=0.0,diis 3 -527.4129478290 -6.02D-05 7.57D-04 2.24D-04 24.5 39659 d= 0,ls=0.0,diis 4 -527.4129750684 -2.72D-05 5.14D-06 1.16D-08 24.5 39660 d= 0,ls=0.0,diis 5 -527.4129750697 -1.32D-09 4.03D-07 5.30D-11 24.5 39661 39662 39663 Total DFT energy = -527.412975069736 39664 One electron energy = -728.244237851290 39665 Coulomb energy = 231.629963809598 39666 Exchange-Corr. energy = -30.798701028044 39667 Nuclear repulsion energy = 0.000000000000 39668 39669 Numeric. integr. density = 18.000000111951 39670 39671 Total iterative time = 0.1s 39672 39673 39674 39675 DFT Final Molecular Orbital Analysis 39676 ------------------------------------ 39677 39678 Vector 1 Occ=2.000000D+00 E=-1.144416D+02 39679 MO Center= 3.8D-19, -2.4D-18, -2.8D-18, r^2= 2.8D-03 39680 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39681 ----- ------------ --------------- ----- ------------ --------------- 39682 1 0.996302 1 Ar s 39683 39684 Vector 2 Occ=2.000000D+00 E=-1.113715D+01 39685 MO Center= 7.5D-17, 4.1D-17, 1.8D-16, r^2= 5.7D-02 39686 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39687 ----- ------------ --------------- ----- ------------ --------------- 39688 2 1.046927 1 Ar s 1 -0.311580 1 Ar s 39689 39690 Vector 3 Occ=2.000000D+00 E=-8.689202D+00 39691 MO Center= 2.2D-17, 6.5D-17, -8.8D-17, r^2= 5.0D-02 39692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39693 ----- ------------ --------------- ----- ------------ --------------- 39694 7 0.975444 1 Ar pz 6 -0.177007 1 Ar py 39695 39696 Vector 4 Occ=2.000000D+00 E=-8.689202D+00 39697 MO Center= -1.0D-16, -6.4D-17, -1.9D-17, r^2= 5.0D-02 39698 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39699 ----- ------------ --------------- ----- ------------ --------------- 39700 5 0.895951 1 Ar px 6 0.404458 1 Ar py 39701 7 0.158256 1 Ar pz 39702 39703 Vector 5 Occ=2.000000D+00 E=-8.689202D+00 39704 MO Center= 4.7D-18, -1.1D-17, 4.7D-19, r^2= 5.0D-02 39705 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39706 ----- ------------ --------------- ----- ------------ --------------- 39707 6 0.892436 1 Ar py 5 -0.424376 1 Ar px 39708 39709 Vector 6 Occ=2.000000D+00 E=-1.031628D+00 39710 MO Center= 1.4D-17, 2.2D-17, 4.2D-17, r^2= 6.5D-01 39711 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39712 ----- ------------ --------------- ----- ------------ --------------- 39713 3 0.631726 1 Ar s 4 0.448695 1 Ar s 39714 2 0.395639 1 Ar s 39715 39716 Vector 7 Occ=2.000000D+00 E=-4.655587D-01 39717 MO Center= -3.3D-17, 1.4D-17, 5.9D-18, r^2= 9.3D-01 39718 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39719 ----- ------------ --------------- ----- ------------ --------------- 39720 9 0.576145 1 Ar py 10 -0.577695 1 Ar pz 39721 12 0.232556 1 Ar py 13 -0.233182 1 Ar pz 39722 6 -0.225228 1 Ar py 7 0.225834 1 Ar pz 39723 39724 Vector 8 Occ=2.000000D+00 E=-4.655587D-01 39725 MO Center= -2.0D-16, -2.3D-16, -3.8D-17, r^2= 9.3D-01 39726 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39727 ----- ------------ --------------- ----- ------------ --------------- 39728 9 0.549395 1 Ar py 10 0.513367 1 Ar pz 39729 8 0.322677 1 Ar px 12 0.221759 1 Ar py 39730 6 -0.214771 1 Ar py 13 0.207217 1 Ar pz 39731 7 -0.200687 1 Ar pz 39732 39733 Vector 9 Occ=2.000000D+00 E=-4.655587D-01 39734 MO Center= 9.6D-17, -6.1D-17, -1.0D-16, r^2= 9.3D-01 39735 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39736 ----- ------------ --------------- ----- ------------ --------------- 39737 8 0.749369 1 Ar px 11 0.302477 1 Ar px 39738 5 -0.292945 1 Ar px 10 -0.268744 1 Ar pz 39739 9 -0.189007 1 Ar py 39740 39741 Vector 10 Occ=0.000000D+00 E= 4.596055D-01 39742 MO Center= -2.9D-16, 8.4D-16, 3.4D-16, r^2= 2.5D+00 39743 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39744 ----- ------------ --------------- ----- ------------ --------------- 39745 12 1.093534 1 Ar py 9 -0.956484 1 Ar py 39746 13 0.495049 1 Ar pz 10 -0.433006 1 Ar pz 39747 6 0.267911 1 Ar py 11 -0.170864 1 Ar px 39748 39749 Vector 11 Occ=0.000000D+00 E= 4.596055D-01 39750 MO Center= -1.4D-16, -7.2D-17, -9.8D-17, r^2= 2.5D+00 39751 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39752 ----- ------------ --------------- ----- ------------ --------------- 39753 13 1.044617 1 Ar pz 10 -0.913697 1 Ar pz 39754 11 0.468014 1 Ar px 8 -0.409359 1 Ar px 39755 12 -0.399778 1 Ar py 9 0.349674 1 Ar py 39756 7 0.255927 1 Ar pz 39757 39758 Vector 12 Occ=0.000000D+00 E= 4.596055D-01 39759 MO Center= 1.0D-15, 2.8D-16, -3.2D-16, r^2= 2.5D+00 39760 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39761 ----- ------------ --------------- ----- ------------ --------------- 39762 11 1.105375 1 Ar px 8 -0.966840 1 Ar px 39763 13 -0.365767 1 Ar pz 12 0.338299 1 Ar py 39764 10 0.319927 1 Ar pz 9 -0.295900 1 Ar py 39765 5 0.270812 1 Ar px 39766 39767 Vector 13 Occ=0.000000D+00 E= 5.693251D-01 39768 MO Center= -7.8D-16, -1.2D-15, 8.7D-17, r^2= 1.7D+00 39769 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39770 ----- ------------ --------------- ----- ------------ --------------- 39771 4 1.963506 1 Ar s 3 -1.305282 1 Ar s 39772 14 -0.270312 1 Ar dxx 17 -0.270312 1 Ar dyy 39773 19 -0.270312 1 Ar dzz 39774 39775 Vector 14 Occ=0.000000D+00 E= 9.512874D-01 39776 MO Center= 1.8D-16, 7.7D-17, -1.7D-16, r^2= 5.8D-01 39777 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39778 ----- ------------ --------------- ----- ------------ --------------- 39779 19 0.950192 1 Ar dzz 14 -0.745004 1 Ar dxx 39780 17 -0.205188 1 Ar dyy 39781 39782 Vector 15 Occ=0.000000D+00 E= 9.512874D-01 39783 MO Center= 1.8D-16, -2.2D-16, 8.1D-18, r^2= 5.8D-01 39784 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39785 ----- ------------ --------------- ----- ------------ --------------- 39786 17 0.978718 1 Ar dyy 14 -0.667057 1 Ar dxx 39787 19 -0.311661 1 Ar dzz 39788 39789 Vector 16 Occ=0.000000D+00 E= 9.512874D-01 39790 MO Center= 4.3D-16, 2.9D-16, 8.7D-17, r^2= 5.8D-01 39791 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39792 ----- ------------ --------------- ----- ------------ --------------- 39793 16 1.497343 1 Ar dxz 18 0.841677 1 Ar dyz 39794 15 -0.222535 1 Ar dxy 39795 39796 Vector 17 Occ=0.000000D+00 E= 9.512874D-01 39797 MO Center= 3.4D-16, 3.5D-16, 5.4D-17, r^2= 5.8D-01 39798 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39799 ----- ------------ --------------- ----- ------------ --------------- 39800 15 1.716846 1 Ar dxy 16 0.220568 1 Ar dxz 39801 39802 Vector 18 Occ=0.000000D+00 E= 9.512874D-01 39803 MO Center= 5.6D-17, -9.7D-17, -3.3D-17, r^2= 5.8D-01 39804 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39805 ----- ------------ --------------- ----- ------------ --------------- 39806 18 1.512539 1 Ar dyz 16 -0.842202 1 Ar dxz 39807 39808 Vector 19 Occ=0.000000D+00 E= 4.304545D+00 39809 MO Center= -4.3D-17, 6.0D-18, 2.0D-17, r^2= 6.4D-01 39810 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 39811 ----- ------------ --------------- ----- ------------ --------------- 39812 3 3.839210 1 Ar s 14 -2.023068 1 Ar dxx 39813 17 -2.023068 1 Ar dyy 19 -2.023068 1 Ar dzz 39814 4 0.903639 1 Ar s 2 0.679361 1 Ar s 39815 1 -0.197756 1 Ar s 39816 39817 ----------------------- 39818 Performance information 39819 ----------------------- 39820 39821 Timer overhead = 4.00D-07 seconds/call 39822 39823 Nr. of calls CPU time (s) Wall time (s) GFlops 39824 --------------- ------------------- ------------------------------ ------------------- 39825Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 39826dft: 1-e 5 5 5 0.0 0.0 0.0 2.44E-4 2.45E-4 2.47E-4 4.94E-5 0.0 0.0 0.0 39827dft: gues 1 1 1 1.90E-2 2.30E-2 2.50E-2 2.49E-2 2.49E-2 2.49E-2 2.49E-2 0.0 0.0 0.0 39828dft: xc 5 5 5 0.12 0.12 0.13 0.13 0.13 0.13 2.56E-2 0.0 0.0 0.0 39829dft:xcrho 35 47 60 9.00E-3 1.30E-2 1.50E-2 1.37E-2 1.45E-2 1.51E-2 2.51E-4 0.0 0.0 0.0 39830dft:tabcd 35 47 60 1.70E-2 2.12E-2 2.60E-2 1.92E-2 1.99E-2 2.03E-2 3.39E-4 0.0 0.0 0.0 39831dft:ebf 35 47 60 1.40E-2 1.70E-2 2.00E-2 1.76E-2 1.87E-2 2.14E-2 3.56E-4 0.0 0.0 0.0 39832dft:excf 35 47 60 1.90E-2 2.47E-2 3.00E-2 2.53E-2 2.57E-2 2.63E-2 4.38E-4 0.0 0.0 0.0 39833dft:diag 6 6 6 0.0 0.0 0.0 4.05E-4 4.06E-4 4.07E-4 6.78E-5 0.0 0.0 0.0 39834dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.86E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 39835dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 5.10E-4 5.10E-4 5.11E-4 1.02E-4 0.0 0.0 0.0 39836dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.77E-3 1.77E-3 1.77E-3 3.55E-4 0.0 0.0 0.0 39837dft:fockb 5 5 5 0.12 0.12 0.13 0.13 0.13 0.13 2.56E-2 0.0 0.0 0.0 39838dft:dgemm 41 41 41 0.0 0.0 0.0 1.10E-3 1.13E-3 1.15E-3 2.80E-5 0.0 0.0 0.0 39839dft:scfen 1 1 1 0.0 3.50E-3 5.00E-3 4.84E-3 4.84E-3 4.84E-3 4.84E-3 0.0 0.0 0.0 39840dft:scf 1 1 1 0.16 0.16 0.16 0.17 0.17 0.17 0.17 0.0 0.0 0.0 39841dft:total 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 39842 39843 The average no. of pstat calls per process was 2.69D+02 39844 with a timing overhead of 1.08D-04s 39845 39846 39847 Task times cpu: 0.2s wall: 0.2s 39848 39849 39850 NWChem Input Module 39851 ------------------- 39852 39853 39854 39855 NWChem DFT Module 39856 ----------------- 39857 39858 39859 39860 39861 Summary of "ao basis" -> "ao basis" (cartesian) 39862 ------------------------------------------------------------------------------ 39863 Tag Description Shells Functions and Types 39864 ---------------- ------------------------------ ------ --------------------- 39865 Ar user specified 8 19 4s3p1d 39866 39867 39868 int_init: cando_txs set to always be F 39869 Caching 1-el integrals 39870 39871 General Information 39872 ------------------- 39873 SCF calculation type: DFT 39874 Wavefunction type: closed shell. 39875 No. of atoms : 1 39876 No. of electrons : 18 39877 Alpha electrons : 9 39878 Beta electrons : 9 39879 Charge : 0 39880 Spin multiplicity: 1 39881 Use of symmetry is: off; symmetry adaption is: off 39882 Maximum number of iterations: 30 39883 This is a Direct SCF calculation. 39884 AO basis - number of functions: 19 39885 number of shells: 8 39886 Convergence on energy requested: 1.00D-06 39887 Convergence on density requested: 1.00D-05 39888 Convergence on gradient requested: 5.00D-04 39889 39890 XC Information 39891 -------------- 39892 Slater Exchange Functional 1.000 local 39893 VWN V Correlation Functional 1.000 local 39894 39895 Range-Separation Parameters 39896 --------------------------- 39897 Alpha : 0.25 39898 Beta : 0.11 39899 Gamma : 0.49 39900 Short-Range HF : F 39901 39902 Grid Information 39903 ---------------- 39904 Grid used for XC integration: medium 39905 Radial quadrature: Mura-Knowles 39906 Angular quadrature: Lebedev. 39907 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 39908 --- ---------- --------- --------- --------- 39909 Ar 1.00 88 4.0 590 39910 Grid pruning is: on 39911 Number of quadrature shells: 88 39912 Spatial weights used: Erf1 39913 39914 Convergence Information 39915 ----------------------- 39916 Convergence aids based upon iterative change in 39917 total energy or number of iterations. 39918 Levelshifting, if invoked, occurs when the 39919 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 39920 DIIS, if invoked, will attempt to extrapolate 39921 using up to (NFOCK): 10 stored Fock matrices. 39922 39923 Damping( 0%) Levelshifting(0.5) DIIS 39924 --------------- ------------------- --------------- 39925 dE on: start ASAP start 39926 dE off: 2 iters 30 iters 30 iters 39927 39928 39929 Screening Tolerance Information 39930 ------------------------------- 39931 Density screening/tol_rho: 1.00D-10 39932 AO Gaussian exp screening on grid/accAOfunc: 14 39933 CD Gaussian exp screening on grid/accCDfunc: 20 39934 XC Gaussian exp screening on grid/accXCfunc: 20 39935 Schwarz screening/accCoul: 1.00D-08 39936 39937 ================================== 39938 === Current Density Functional === 39939 ================================== 39940 39941 1.00000000 Hartree-Fock Exchange 39942 1.00000000 CAM-S12h (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) 39943 GRIMME D3 Correction type 39944 1.00000000 C6 coefficient 39945 0.37999939 C8 coefficient 39946 1.08034183 Cr,6 coefficient 39947 1.00000000 Cr,8 coefficient 39948 14.00000000 Alpha damping parameter 39949 39950 Range-Separation Parameters 39951 --------------------------- 39952 Alpha : 0.25 39953 Beta : 0.11 39954 Gamma : 0.49 39955 Short-Range HF : F 39956 39957 Superposition of Atomic Density Guess 39958 ------------------------------------- 39959 39960 Sum of atomic energies: -526.71772032 39961 39962 Non-variational initial energy 39963 ------------------------------ 39964 39965 Total energy = -526.717720 39966 1-e energy = -727.986939 39967 2-e energy = 201.269218 39968 HOMO = -0.592639 39969 LUMO = 0.610043 39970 39971 Time after variat. SCF: 24.6 39972 Time prior to 1st pass: 24.6 39973 39974 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 39975 Record size in doubles = 12289 No. of grid_pts per rec = 3070 39976 Max. records in memory = 6 Max. recs in file = 253312716 39977 39978 39979 Memory utilization after 1st SCF pass: 39980 Heap Space remaining (MW): 13.03 13032913 39981 Stack Space remaining (MW): 13.11 13107002 39982 39983 convergence iter energy DeltaE RMS-Dens Diis-err time 39984 ---------------- ----- ----------------- --------- --------- --------- ------ 39985 d= 0,ls=0.0,diis 1 -527.4485759030 -5.27D+02 4.41D-03 6.12D-02 24.6 39986 d= 0,ls=0.0,diis 2 -527.4498530349 -1.28D-03 1.56D-03 3.37D-04 24.6 39987 d= 0,ls=0.0,diis 3 -527.4498866867 -3.37D-05 5.75D-04 1.31D-04 24.6 39988 d= 0,ls=0.0,diis 4 -527.4499026157 -1.59D-05 7.61D-06 2.18D-08 24.7 39989 d= 0,ls=0.0,diis 5 -527.4499026183 -2.53D-09 5.09D-07 8.14D-11 24.7 39990 39991 39992 Total DFT energy = -527.449902618280 39993 One electron energy = -728.197473715005 39994 Coulomb energy = 231.582641731225 39995 Exchange-Corr. energy = -30.835070634500 39996 Nuclear repulsion energy = 0.000000000000 39997 39998 Numeric. integr. density = 18.000000113710 39999 40000 Total iterative time = 0.1s 40001 40002 40003 40004 DFT Final Molecular Orbital Analysis 40005 ------------------------------------ 40006 40007 Vector 1 Occ=2.000000D+00 E=-1.153244D+02 40008 MO Center= 2.0D-18, 3.2D-18, -2.2D-18, r^2= 2.8D-03 40009 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40010 ----- ------------ --------------- ----- ------------ --------------- 40011 1 0.996359 1 Ar s 40012 40013 Vector 2 Occ=2.000000D+00 E=-1.125599D+01 40014 MO Center= -6.3D-17, 2.7D-17, -1.2D-16, r^2= 5.7D-02 40015 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40016 ----- ------------ --------------- ----- ------------ --------------- 40017 2 1.048396 1 Ar s 1 -0.311984 1 Ar s 40018 40019 Vector 3 Occ=2.000000D+00 E=-8.759453D+00 40020 MO Center= 1.4D-18, 2.2D-17, 2.2D-17, r^2= 5.0D-02 40021 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40022 ----- ------------ --------------- ----- ------------ --------------- 40023 5 0.764029 1 Ar px 7 -0.608666 1 Ar pz 40024 6 0.194624 1 Ar py 40025 40026 Vector 4 Occ=2.000000D+00 E=-8.759453D+00 40027 MO Center= -4.1D-18, 3.6D-17, 1.4D-17, r^2= 5.0D-02 40028 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40029 ----- ------------ --------------- ----- ------------ --------------- 40030 6 0.912731 1 Ar py 7 0.390884 1 Ar pz 40031 40032 Vector 5 Occ=2.000000D+00 E=-8.759453D+00 40033 MO Center= 4.9D-17, -1.7D-17, 8.0D-17, r^2= 5.0D-02 40034 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40035 ----- ------------ --------------- ----- ------------ --------------- 40036 7 0.684711 1 Ar pz 5 0.634136 1 Ar px 40037 6 -0.348046 1 Ar py 40038 40039 Vector 6 Occ=2.000000D+00 E=-1.024549D+00 40040 MO Center= 1.3D-16, 7.2D-17, 2.6D-16, r^2= 6.5D-01 40041 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40042 ----- ------------ --------------- ----- ------------ --------------- 40043 3 0.634842 1 Ar s 4 0.449721 1 Ar s 40044 2 0.394384 1 Ar s 40045 40046 Vector 7 Occ=2.000000D+00 E=-4.626576D-01 40047 MO Center= -6.2D-17, -2.0D-16, -7.4D-17, r^2= 9.3D-01 40048 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40049 ----- ------------ --------------- ----- ------------ --------------- 40050 9 0.661701 1 Ar py 10 0.416440 1 Ar pz 40051 12 0.269932 1 Ar py 6 -0.258282 1 Ar py 40052 8 0.233526 1 Ar px 13 0.169881 1 Ar pz 40053 7 -0.162549 1 Ar pz 40054 40055 Vector 8 Occ=2.000000D+00 E=-4.626576D-01 40056 MO Center= -5.0D-17, -1.2D-16, -2.7D-18, r^2= 9.3D-01 40057 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40058 ----- ------------ --------------- ----- ------------ --------------- 40059 10 0.692393 1 Ar pz 9 -0.343413 1 Ar py 40060 13 0.282452 1 Ar pz 7 -0.270262 1 Ar pz 40061 8 -0.261657 1 Ar px 40062 40063 Vector 9 Occ=2.000000D+00 E=-4.626576D-01 40064 MO Center= -1.8D-16, 1.8D-17, -7.1D-17, r^2= 9.3D-01 40065 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40066 ----- ------------ --------------- ----- ------------ --------------- 40067 8 0.736754 1 Ar px 9 -0.331700 1 Ar py 40068 11 0.300549 1 Ar px 5 -0.287577 1 Ar px 40069 40070 Vector 10 Occ=0.000000D+00 E= 4.595409D-01 40071 MO Center= 4.1D-17, -1.4D-16, -3.4D-17, r^2= 2.5D+00 40072 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40073 ----- ------------ --------------- ----- ------------ --------------- 40074 12 1.206266 1 Ar py 9 -1.057449 1 Ar py 40075 6 0.295937 1 Ar py 40076 40077 Vector 11 Occ=0.000000D+00 E= 4.595409D-01 40078 MO Center= 3.0D-15, 2.2D-16, -9.9D-16, r^2= 2.5D+00 40079 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40080 ----- ------------ --------------- ----- ------------ --------------- 40081 11 1.149402 1 Ar px 8 -1.007600 1 Ar px 40082 13 -0.371303 1 Ar pz 10 0.325496 1 Ar pz 40083 5 0.281986 1 Ar px 40084 40085 Vector 12 Occ=0.000000D+00 E= 4.595409D-01 40086 MO Center= -1.2D-18, 4.5D-17, 2.9D-16, r^2= 2.5D+00 40087 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40088 ----- ------------ --------------- ----- ------------ --------------- 40089 13 1.153083 1 Ar pz 10 -1.010827 1 Ar pz 40090 11 0.367223 1 Ar px 8 -0.321919 1 Ar px 40091 7 0.282889 1 Ar pz 40092 40093 Vector 13 Occ=0.000000D+00 E= 5.650238D-01 40094 MO Center= -3.2D-15, 7.5D-17, 6.6D-16, r^2= 1.7D+00 40095 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40096 ----- ------------ --------------- ----- ------------ --------------- 40097 4 1.962986 1 Ar s 3 -1.307319 1 Ar s 40098 14 -0.269284 1 Ar dxx 17 -0.269284 1 Ar dyy 40099 19 -0.269284 1 Ar dzz 40100 40101 Vector 14 Occ=0.000000D+00 E= 9.493563D-01 40102 MO Center= 1.4D-16, -2.3D-17, -3.5D-17, r^2= 5.8D-01 40103 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40104 ----- ------------ --------------- ----- ------------ --------------- 40105 16 1.614696 1 Ar dxz 18 -0.330320 1 Ar dyz 40106 15 -0.317401 1 Ar dxy 19 -0.246694 1 Ar dzz 40107 40108 Vector 15 Occ=0.000000D+00 E= 9.493563D-01 40109 MO Center= -6.3D-17, -6.9D-17, -1.7D-16, r^2= 5.8D-01 40110 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40111 ----- ------------ --------------- ----- ------------ --------------- 40112 19 0.923054 1 Ar dzz 17 -0.722361 1 Ar dyy 40113 16 0.387120 1 Ar dxz 14 -0.200693 1 Ar dxx 40114 40115 Vector 16 Occ=0.000000D+00 E= 9.493563D-01 40116 MO Center= 1.4D-16, -1.7D-16, -3.6D-17, r^2= 5.8D-01 40117 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40118 ----- ------------ --------------- ----- ------------ --------------- 40119 14 0.967944 1 Ar dxx 17 -0.673614 1 Ar dyy 40120 19 -0.294330 1 Ar dzz 16 -0.153080 1 Ar dxz 40121 40122 Vector 17 Occ=0.000000D+00 E= 9.493563D-01 40123 MO Center= -4.5D-17, -1.6D-16, 1.3D-16, r^2= 5.8D-01 40124 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40125 ----- ------------ --------------- ----- ------------ --------------- 40126 18 1.683901 1 Ar dyz 16 0.291064 1 Ar dxz 40127 15 -0.231275 1 Ar dxy 40128 40129 Vector 18 Occ=0.000000D+00 E= 9.493563D-01 40130 MO Center= -4.7D-17, 1.5D-16, 1.9D-17, r^2= 5.8D-01 40131 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40132 ----- ------------ --------------- ----- ------------ --------------- 40133 15 1.682795 1 Ar dxy 16 0.367072 1 Ar dxz 40134 18 0.159560 1 Ar dyz 40135 40136 Vector 19 Occ=0.000000D+00 E= 4.303186D+00 40137 MO Center= 4.1D-17, 4.8D-17, -4.9D-18, r^2= 6.4D-01 40138 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 40139 ----- ------------ --------------- ----- ------------ --------------- 40140 3 3.837956 1 Ar s 14 -2.023200 1 Ar dxx 40141 17 -2.023200 1 Ar dyy 19 -2.023200 1 Ar dzz 40142 4 0.904257 1 Ar s 2 0.677826 1 Ar s 40143 1 -0.197149 1 Ar s 40144 40145 ----------------------- 40146 Performance information 40147 ----------------------- 40148 40149 Timer overhead = 4.00D-07 seconds/call 40150 40151 Nr. of calls CPU time (s) Wall time (s) GFlops 40152 --------------- ------------------- ------------------------------ ------------------- 40153Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 40154dft: 1-e 5 5 5 0.0 0.0 0.0 2.28E-4 2.29E-4 2.31E-4 4.63E-5 0.0 0.0 0.0 40155dft: gues 1 1 1 2.30E-2 2.37E-2 2.50E-2 2.52E-2 2.52E-2 2.52E-2 2.52E-2 0.0 0.0 0.0 40156dft: xc 5 5 5 0.12 0.12 0.13 0.13 0.13 0.13 2.55E-2 0.0 0.0 0.0 40157dft:xcrho 40 47 55 1.00E-2 1.42E-2 1.80E-2 1.36E-2 1.46E-2 1.52E-2 2.76E-4 0.0 0.0 0.0 40158dft:tabcd 40 47 55 1.80E-2 2.15E-2 2.60E-2 1.94E-2 2.02E-2 2.19E-2 3.98E-4 0.0 0.0 0.0 40159dft:ebf 40 47 55 1.50E-2 1.70E-2 2.10E-2 1.68E-2 1.86E-2 2.13E-2 3.87E-4 0.0 0.0 0.0 40160dft:excf 40 47 55 2.10E-2 2.40E-2 2.60E-2 2.45E-2 2.56E-2 2.65E-2 4.81E-4 0.0 0.0 0.0 40161dft:diag 6 6 6 0.0 0.0 0.0 3.95E-4 3.97E-4 3.98E-4 6.64E-5 0.0 0.0 0.0 40162dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.71E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 40163dft:bld12 5 5 5 0.0 0.0 0.0 4.97E-4 4.99E-4 5.00E-4 1.00E-4 0.0 0.0 0.0 40164dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 1.76E-3 1.76E-3 1.77E-3 3.53E-4 0.0 0.0 0.0 40165dft:fockb 5 5 5 0.12 0.12 0.13 0.13 0.13 0.13 2.56E-2 0.0 0.0 0.0 40166dft:dgemm 41 41 41 3.00E-3 3.00E-3 3.00E-3 1.11E-3 1.15E-3 1.16E-3 2.84E-5 0.0 0.0 0.0 40167dft:scfen 1 1 1 1.00E-3 3.75E-3 5.00E-3 4.83E-3 4.83E-3 4.83E-3 4.83E-3 0.0 0.0 0.0 40168dft:scf 1 1 1 0.16 0.16 0.16 0.17 0.17 0.17 0.17 0.0 0.0 0.0 40169dft:total 1 1 1 0.17 0.17 0.17 0.18 0.18 0.18 0.18 0.0 0.0 0.0 40170 40171 The average no. of pstat calls per process was 2.69D+02 40172 with a timing overhead of 1.08D-04s 40173 40174 40175 Task times cpu: 0.2s wall: 0.2s 40176 40177 40178 NWChem Input Module 40179 ------------------- 40180 40181 40182 Summary of allocated global arrays 40183----------------------------------- 40184 No active global arrays 40185 40186 40187 40188 GA Statistics for process 0 40189 ------------------------------ 40190 40191 create destroy get put acc scatter gather read&inc 40192calls: 1.32e+04 1.32e+04 5.90e+04 3.52e+04 1.31e+04 0 0 7888 40193number of processes/call 1.08e+00 1.09e+00 1.26e+00 0.00e+00 0.00e+00 40194bytes total: 8.41e+07 2.84e+07 3.80e+07 0.00e+00 0.00e+00 6.31e+04 40195bytes remote: 3.62e+06 2.14e+06 2.38e+06 0.00e+00 0.00e+00 0.00e+00 40196Max memory consumed for GA by this process: 103968 bytes 40197 40198MA_summarize_allocated_blocks: starting scan ... 40199MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 40200MA usage statistics: 40201 40202 allocation statistics: 40203 heap stack 40204 ---- ----- 40205 current number of blocks 0 0 40206 maximum number of blocks 23 52 40207 current total bytes 0 0 40208 maximum total bytes 1657328 22510152 40209 maximum total K-bytes 1658 22511 40210 maximum total M-bytes 2 23 40211 40212 40213 CITATION 40214 -------- 40215 Please cite the following reference when publishing 40216 results obtained with NWChem: 40217 40218 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 40219 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 40220 E. Apra, T.L. Windus, W.A. de Jong 40221 "NWChem: a comprehensive and scalable open-source 40222 solution for large scale molecular simulations" 40223 Comput. Phys. Commun. 181, 1477 (2010) 40224 doi:10.1016/j.cpc.2010.04.018 40225 40226 AUTHORS 40227 ------- 40228 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 40229 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 40230 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, 40231 S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, 40232 F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, 40233 A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, 40234 P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, 40235 D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, 40236 A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, 40237 A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, 40238 H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, 40239 K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, 40240 H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, 40241 A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, 40242 R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, 40243 K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, 40244 A. T. Wong, Z. Zhang. 40245 40246 Total times cpu: 24.7s wall: 27.3s 40247