1 argument 1 = nwxc_mx_nwdft_1ne.nw 2All connections between all procs tested: SUCCESS 3 4 5 6============================== echo of input deck ============================== 7# $Id: nwxc_nwdft_1ne.nw 25441 2014-04-04 04:43:37Z d3y133 $ 8echo 9start nwxc_dat 10 11geometry 12 Ne 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 18Ne S 19 7883.8261000 0.0020375 20 1184.4055000 0.0155468 21 269.6730900 0.0759638 22 75.9416520 0.2511027 23 24.3210950 0.4804765 24 8.1832559 0.3251142 25Ne S 26 17.4495240 -0.0790100 27 1.5516316 0.5676274 28Ne S 29 0.4476985 1.0000000 30Ne P 31 52.9038080 0.0187911 32 12.1233610 0.1157605 33 3.5859225 0.3342627 34 1.0921634 0.4778038 35Ne P 36 0.2994419 1.0000000 37Ne D 38 1.2000000 1.0000000 39end 40 41# LDA exchange 42 43set "dft:weight derivatives" T 44set "dft:pstat" T 45dft 46 vectors input atomic 47 xc new maxima slater 48end 49task dft energy 50 51# GGA exchange 52 53dft 54 vectors input atomic 55 xc new maxima becke86b 56end 57task dft energy 58 59dft 60 vectors input atomic 61 xc new maxima becke88 62end 63task dft energy 64 65dft 66 vectors input atomic 67 xc new maxima xbecke97 68end 69task dft energy 70 71dft 72 vectors input atomic 73 xc new maxima xbecke97-1 74end 75task dft energy 76 77#dft 78# vectors input atomic 79# xc new maxima xbecke97-2 80#end 81#task dft energy 82 83#dft 84# vectors input atomic 85# xc new maxima xbecke97-3 86#end 87#task dft energy 88 89#dft 90# vectors input atomic 91# xc new maxima xbecke97-d 92#end 93#task dft energy 94 95#dft 96# vectors input atomic 97# xc new maxima xbecke97gga1 98#end 99#task dft energy 100 101#dft 102# vectors input atomic 103# xc new maxima xbecke98 104#end 105#task dft energy 106 107dft 108 vectors input atomic 109 xc new maxima mpw91 110end 111task dft energy 112 113dft 114 vectors input atomic 115 xc new maxima optx 116end 117task dft energy 118 119dft 120 vectors input atomic 121 xc new maxima xperdew91 122end 123task dft energy 124 125dft 126 vectors input atomic 127 xc new maxima xpw6b95 128end 129task dft energy 130 131dft 132 vectors input atomic 133 xc new maxima xpwb6k 134end 135task dft energy 136 137dft 138 direct 139 vectors input atomic 140 xc new maxima xbnl07 141# cam 0.5 cam_alpha 0.0 cam_beta 1.0 142end 143task dft energy 144 145dft 146 direct 147 vectors input atomic 148 xc new maxima xcamb88 149# cam 0.33 cam_alpha 0.19 cam_beta 0.46 150end 151task dft energy 152 153dft 154 direct 155 vectors input atomic 156 xc new maxima xcamlsd 157# cam 0.3 cam_alpha 0.5 cam_beta 0.5 158end 159task dft energy 160 161#set dft:cam_exch F 162set dft:direct F 163#unset int:cando_txs 164 165dft 166 vectors input atomic 167 xc new maxima xft97 168end 169task dft energy 170 171dft 172 vectors input atomic 173 xc new maxima gill96 174end 175task dft energy 176 177dft 178 vectors input atomic 179 xc new maxima xpbe96 180end 181task dft energy 182 183dft 184 vectors input atomic 185 xc new maxima xsogga 186end 187task dft energy 188 189dft 190 vectors input atomic 191 xc new maxima xsogga11 192end 193task dft energy 194 195dft 196 vectors input atomic 197 xc new maxima xsogga11-x 198end 199task dft energy 200 201dft 202 vectors input atomic 203 xc new maxima xrevpbe 204end 205task dft energy 206 207dft 208 vectors input atomic 209 xc new maxima xrpbe 210end 211task dft energy 212 213dft 214 vectors input atomic 215 xc new maxima xpkzb99 216end 217task dft energy 218 219dft 220 vectors input atomic 221 xc new maxima xtpss03 222end 223task dft energy 224 225dft 226 vectors input atomic 227 xc new maxima xm05 228end 229task dft energy 230 231dft 232 vectors input atomic 233 xc new maxima xm05-2x 234end 235task dft energy 236 237dft 238 vectors input atomic 239 xc new maxima xm06 240end 241task dft energy 242 243dft 244 vectors input atomic 245 xc new maxima xm06-l 246end 247task dft energy 248 249dft 250 vectors input atomic 251 xc new maxima xm06-2x 252end 253task dft energy 254 255dft 256 vectors input atomic 257 xc new maxima xm06-hf 258end 259task dft energy 260 261dft 262 vectors input atomic 263 xc new maxima xm08-hx 264end 265task dft energy 266 267dft 268 vectors input atomic 269 xc new maxima xm08-so 270end 271task dft energy 272 273dft 274 vectors input atomic 275 xc new maxima xm11-l 276end 277task dft energy 278 279dft 280 direct 281 vectors input atomic 282 xc new maxima xm11 283end 284task dft energy 285 286dft 287 direct 288 vectors input atomic 289 xc new maxima xwpbe 1.00 hfexch 1.00 290# cam 0.3 cam_alpha 0.00 cam_beta 1.00 291end 292task dft energy 293 294#set dft:cam_exch F 295set dft:direct F 296#unset int:cando_txs 297 298# meta-GGA exchange 299 300dft 301 vectors input atomic 302 xc new maxima xvs98 303end 304task dft energy 305 306# Hartree-Fock exchange + VNW_X correlation 307 308dft 309 vectors input atomic 310 xc new maxima hfexch vwn_1 311end 312task dft energy 313 314dft 315 vectors input atomic 316 xc new maxima hfexch vwn_1_rpa 317end 318task dft energy 319 320dft 321 vectors input atomic 322 xc new maxima hfexch vwn_2 323end 324task dft energy 325 326dft 327 vectors input atomic 328 xc new maxima hfexch vwn_3 329end 330task dft energy 331 332dft 333 vectors input atomic 334 xc new maxima hfexch vwn_4 335end 336task dft energy 337 338dft 339 vectors input atomic 340 xc new maxima hfexch vwn_5 341end 342task dft energy 343 344# Hartree-Fock exchange + LDA(PW91) correlation 345 346dft 347 vectors input atomic 348 xc new maxima hfexch pw91lda 349end 350task dft energy 351 352# Hartree-Fock exchange + GGA correlation 353 354dft 355 vectors input atomic 356 xc new maxima hfexch cbecke97 357end 358task dft energy 359 360dft 361 vectors input atomic 362 xc new maxima hfexch cbecke97-1 363end 364task dft energy 365 366#dft 367# vectors input atomic 368# xc new maxima hfexch cbecke97-2 369#end 370#task dft energy 371 372#dft 373# vectors input atomic 374# xc new maxima hfexch cbecke97-3 375#end 376#task dft energy 377 378#dft 379# vectors input atomic 380# xc new maxima hfexch cbecke97-d 381#end 382#task dft energy 383 384#dft 385# vectors input atomic 386# xc new maxima hfexch cbecke97gga1 387#end 388#task dft energy 389 390#dft 391# vectors input atomic 392# xc new maxima hfexch cbecke98 393#end 394#task dft energy 395 396dft 397 vectors input atomic 398 xc new maxima hfexch lyp 399end 400task dft energy 401 402dft 403 vectors input atomic 404 xc new maxima hfexch perdew81 405end 406task dft energy 407 408dft 409 vectors input atomic 410 xc new maxima hfexch perdew86 411end 412task dft energy 413 414dft 415 vectors input atomic 416 xc new maxima hfexch perdew91 417end 418task dft energy 419 420dft 421 vectors input atomic 422 xc new maxima hfexch op 423end 424task dft energy 425 426dft 427 vectors input atomic 428 xc new maxima hfexch optc 429end 430task dft energy 431 432#dft 433# vectors input atomic 434# xc new maxima hfexch cft97 435#end 436#task dft energy 437 438dft 439 vectors input atomic 440 xc new maxima hfexch cpbe96 441end 442task dft energy 443 444dft 445 vectors input atomic 446 xc new maxima hfexch cpkzb99 447end 448task dft energy 449 450dft 451 vectors input atomic 452 xc new maxima hfexch csogga11 453end 454task dft energy 455 456dft 457 vectors input atomic 458 xc new maxima hfexch csogga11-x 459end 460task dft energy 461 462dft 463 vectors input atomic 464 xc new maxima hfexch ctpss03 465end 466task dft energy 467 468dft 469 vectors input atomic 470 xc new maxima hfexch cm05 471end 472task dft energy 473 474dft 475 vectors input atomic 476 xc new maxima hfexch cm05-2x 477end 478task dft energy 479 480dft 481 vectors input atomic 482 xc new maxima hfexch cm06 483end 484task dft energy 485 486dft 487 vectors input atomic 488 xc new maxima hfexch cm06-l 489end 490task dft energy 491 492dft 493 vectors input atomic 494 xc new maxima hfexch cm06-2x 495end 496task dft energy 497 498dft 499 vectors input atomic 500 xc new maxima hfexch cm06-hf 501end 502task dft energy 503 504dft 505 vectors input atomic 506 xc new maxima hfexch cm08-hx 507end 508task dft energy 509 510dft 511 vectors input atomic 512 xc new maxima hfexch cm08-so 513end 514task dft energy 515 516dft 517 vectors input atomic 518 xc new maxima hfexch cm11 519end 520task dft energy 521 522dft 523 vectors input atomic 524 xc new maxima hfexch cm11-l 525end 526task dft energy 527 528# Hartree-Fock exchange + meta-GGA correlation 529 530dft 531 vectors input atomic 532 xc new maxima hfexch bc95 533end 534task dft energy 535 536dft 537 vectors input atomic 538 xc new maxima hfexch cpw6b95 539end 540task dft energy 541 542dft 543 vectors input atomic 544 xc new maxima hfexch cpwb6k 545end 546task dft energy 547 548dft 549 vectors input atomic 550 xc new maxima hfexch cvs98 551end 552task dft energy 553 554# GGA exchange + GGA correlation 555 556# GGA exchange-correlation 557 558dft 559 vectors input atomic 560 xc new maxima acm 561end 562task dft energy 563 564dft 565 vectors input atomic 566 xc new maxima b1b95 567end 568task dft energy 569 570dft 571 vectors input atomic 572 xc new maxima b2plyp 573end 574task dft energy 575 576dft 577 vectors input atomic 578 xc new maxima b3lyp 579end 580task dft energy 581 582dft 583 vectors input atomic 584 xc new maxima b3p86 585end 586task dft energy 587 588dft 589 vectors input atomic 590 xc new maxima b3pw91 591end 592task dft energy 593 594dft 595 vectors input atomic 596 xc new maxima becke97 597end 598task dft energy 599 600dft 601 vectors input atomic 602 xc new maxima becke97-1 603end 604task dft energy 605 606dft 607 vectors input atomic 608 xc new maxima becke97-2 609end 610task dft energy 611 612dft 613 vectors input atomic 614 xc new maxima becke97-3 615end 616task dft energy 617 618dft 619 vectors input atomic 620 xc new maxima becke97-d 621end 622task dft energy 623 624dft 625 vectors input atomic 626 xc new maxima becke97gga1 627end 628task dft energy 629 630dft 631 vectors input atomic 632 xc new maxima becke98 633end 634task dft energy 635 636dft 637 vectors input atomic 638 xc new maxima bb1k 639end 640task dft energy 641 642dft 643 vectors input atomic 644 xc new maxima beckehandh 645end 646task dft energy 647 648dft 649 vectors input atomic 650 xc new maxima bhlyp 651end 652task dft energy 653 654dft 655 vectors input atomic 656 xc new maxima bop 657end 658task dft energy 659 660dft 661 vectors input atomic 662 xc new maxima mpw1k 663end 664task dft energy 665 666dft 667 vectors input atomic 668 xc new maxima mpw1b95 669end 670task dft energy 671 672dft 673 vectors input atomic 674 xc new maxima mpwb1k 675end 676task dft energy 677 678dft 679 vectors input atomic 680 xc new maxima optx optc 681end 682task dft energy 683 684dft 685 vectors input atomic 686 xc new maxima pbe96 687end 688task dft energy 689 690dft 691 vectors input atomic 692 xc new maxima revpbe 693end 694task dft energy 695 696dft 697 vectors input atomic 698 xc new maxima rpbe 699end 700task dft energy 701 702dft 703 vectors input atomic 704 xc new maxima pbeop 705end 706task dft energy 707 708dft 709 vectors input atomic 710 xc new maxima pw6b95 711end 712task dft energy 713 714dft 715 vectors input atomic 716 xc new maxima pwb6k 717end 718task dft energy 719 720dft 721 vectors input atomic 722 xc new maxima dldf 723end 724task dft energy 725 726#dft 727# vectors input atomic 728# xc new maxima ft97 729#end 730#task dft energy 731 732dft 733 vectors input atomic 734 xc new maxima hcth 735end 736task dft energy 737 738dft 739 vectors input atomic 740 xc new maxima hcth120 741end 742task dft energy 743 744dft 745 vectors input atomic 746 xc new maxima hcth147 747end 748task dft energy 749 750dft 751 vectors input atomic 752 xc new maxima hcth407 753end 754task dft energy 755 756dft 757 vectors input atomic 758 xc new maxima hcth407p 759end 760task dft energy 761 762dft 763 vectors input atomic 764 xc new maxima hcthp14 765end 766task dft energy 767 768dft 769 vectors input atomic 770 xc new maxima pkzb99 771end 772task dft energy 773 774dft 775 vectors input atomic 776 xc new maxima tpss03 777end 778task dft energy 779 780dft 781 vectors input atomic 782 xc new maxima xctpssh 783end 784task dft energy 785 786dft 787 vectors input atomic 788 xc new maxima kt1 789end 790task dft energy 791 792dft 793 vectors input atomic 794 xc new maxima kt2 795end 796task dft energy 797 798dft 799 vectors input atomic 800 xc new maxima m05 801end 802task dft energy 803 804dft 805 vectors input atomic 806 xc new maxima m05-2x 807end 808task dft energy 809 810dft 811 vectors input atomic 812 xc new maxima m06 813end 814task dft energy 815 816dft 817 vectors input atomic 818 xc new maxima m06-l 819end 820task dft energy 821 822dft 823 vectors input atomic 824 xc new maxima m06-2x 825end 826task dft energy 827 828dft 829 vectors input atomic 830 xc new maxima m06-hf 831end 832task dft energy 833 834dft 835 vectors input atomic 836 xc new maxima m08-hx 837end 838task dft energy 839 840dft 841 vectors input atomic 842 xc new maxima m08-so 843end 844task dft energy 845 846dft 847 vectors input atomic 848 xc new maxima m11-l 849end 850task dft energy 851 852dft 853 direct 854 vectors input atomic 855 xc new maxima m11 856end 857task dft energy 858 859#set dft:cam_exch F 860set dft:direct F 861#unset int:cando_txs 862 863dft 864 vectors input atomic 865 xc new maxima s12g 866end 867task dft energy 868 869dft 870 vectors input atomic 871 xc new maxima s12h 872end 873task dft energy 874 875dft 876 vectors input atomic 877 xc new maxima sogga 878end 879task dft energy 880 881dft 882 vectors input atomic 883 xc new maxima sogga11 884end 885task dft energy 886 887dft 888 vectors input atomic 889 xc new maxima sogga11-x 890end 891task dft energy 892 893dft 894 vectors input atomic 895 xc new maxima ssb-d 896end 897task dft energy 898 899dft 900 direct 901 vectors input atomic 902 xc new maxima hse03 903end 904task dft energy 905 906dft 907 direct 908 vectors input atomic 909 xc new maxima cam-s12g 910end 911task dft energy 912 913dft 914 direct 915 vectors input atomic 916 xc new maxima cam-s12h 917end 918task dft energy 919 920#set dft:cam_exch F 921set dft:direct F 922#unset int:cando_txs 923================================================================================ 924 925 926 927 928 929 930 Northwest Computational Chemistry Package (NWChem) 6.3 931 ------------------------------------------------------ 932 933 934 Environmental Molecular Sciences Laboratory 935 Pacific Northwest National Laboratory 936 Richland, WA 99352 937 938 Copyright (c) 1994-2013 939 Pacific Northwest National Laboratory 940 Battelle Memorial Institute 941 942 NWChem is an open-source computational chemistry package 943 distributed under the terms of the 944 Educational Community License (ECL) 2.0 945 A copy of the license is included with this distribution 946 in the LICENSE.TXT file 947 948 ACKNOWLEDGMENT 949 -------------- 950 951 This software and its documentation were developed at the 952 EMSL at Pacific Northwest National Laboratory, a multiprogram 953 national laboratory, operated for the U.S. Department of Energy 954 by Battelle under Contract Number DE-AC05-76RL01830. Support 955 for this work was provided by the Department of Energy Office 956 of Biological and Environmental Research, Office of Basic 957 Energy Sciences, and the Office of Advanced Scientific Computing. 958 959 960 Job information 961 --------------- 962 963 hostname = arcen 964 program = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../bin/LINUX64/nwchem 965 date = Thu May 21 17:46:12 2015 966 967 compiled = Thu_May_21_17:06:25_2015 968 source = /home/d3y133/nwchem-dev/nwchem-trunk-multivar 969 nwchem branch = Development 970 nwchem revision = 23985 971 ga revision = 10292 972 input = nwxc_mx_nwdft_1ne.nw 973 prefix = nwxc_dat. 974 data base = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.db 975 status = startup 976 nproc = 4 977 time left = -1s 978 979 980 981 Memory information 982 ------------------ 983 984 heap = 13107201 doubles = 100.0 Mbytes 985 stack = 13107201 doubles = 100.0 Mbytes 986 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 987 total = 52428802 doubles = 400.0 Mbytes 988 verify = yes 989 hardfail = no 990 991 992 Directory information 993 --------------------- 994 995 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir 996 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir 997 998 999 1000 1001 NWChem Input Module 1002 ------------------- 1003 1004 1005 1006 Scaling coordinates for geometry "geometry" by 1.889725989 1007 (inverse scale = 0.529177249) 1008 1009 1010 1011 Geometry "geometry" -> "" 1012 ------------------------- 1013 1014 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1015 1016 No. Tag Charge X Y Z 1017 ---- ---------------- ---------- -------------- -------------- -------------- 1018 1 Ne 10.0000 0.00000000 0.00000000 0.00000000 1019 1020 Atomic Mass 1021 ----------- 1022 1023 Ne 19.992440 1024 1025 1026 Effective nuclear repulsion energy (a.u.) 0.0000000000 1027 1028 Nuclear Dipole moment (a.u.) 1029 ---------------------------- 1030 X Y Z 1031 ---------------- ---------------- ---------------- 1032 0.0000000000 0.0000000000 0.0000000000 1033 1034 1035 XYZ format geometry 1036 ------------------- 1037 1 1038 geometry 1039 Ne 0.00000000 0.00000000 0.00000000 1040 1041 library name resolved from: environment 1042 library file name is: < 1043 /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/../src/basis/libraries/> 1044 1045 Basis "ao basis" -> "" (cartesian) 1046 ----- 1047 Ne (Neon) 1048 --------- 1049 Exponent Coefficients 1050 -------------- --------------------------------------------------------- 1051 1 S 7.88382610E+03 0.002037 1052 1 S 1.18440550E+03 0.015547 1053 1 S 2.69673090E+02 0.075964 1054 1 S 7.59416520E+01 0.251103 1055 1 S 2.43210950E+01 0.480476 1056 1 S 8.18325590E+00 0.325114 1057 1058 2 S 1.74495240E+01 -0.079010 1059 2 S 1.55163160E+00 0.567627 1060 1061 3 S 4.47698500E-01 1.000000 1062 1063 4 P 5.29038080E+01 0.018791 1064 4 P 1.21233610E+01 0.115760 1065 4 P 3.58592250E+00 0.334263 1066 4 P 1.09216340E+00 0.477804 1067 1068 5 P 2.99441900E-01 1.000000 1069 1070 6 D 1.20000000E+00 1.000000 1071 1072 1073 1074 Summary of "ao basis" -> "" (cartesian) 1075 ------------------------------------------------------------------------------ 1076 Tag Description Shells Functions and Types 1077 ---------------- ------------------------------ ------ --------------------- 1078 Ne user specified 6 15 3s2p1d 1079 1080 1081 1082 NWChem DFT Module 1083 ----------------- 1084 1085 1086 1087 1088 Summary of "ao basis" -> "ao basis" (cartesian) 1089 ------------------------------------------------------------------------------ 1090 Tag Description Shells Functions and Types 1091 ---------------- ------------------------------ ------ --------------------- 1092 Ne user specified 6 15 3s2p1d 1093 1094 1095 Caching 1-el integrals 1096 1097 General Information 1098 ------------------- 1099 SCF calculation type: DFT 1100 Wavefunction type: closed shell. 1101 No. of atoms : 1 1102 No. of electrons : 10 1103 Alpha electrons : 5 1104 Beta electrons : 5 1105 Charge : 0 1106 Spin multiplicity: 1 1107 Use of symmetry is: off; symmetry adaption is: off 1108 Maximum number of iterations: 30 1109 AO basis - number of functions: 15 1110 number of shells: 6 1111 Convergence on energy requested: 1.00D-06 1112 Convergence on density requested: 1.00D-05 1113 Convergence on gradient requested: 5.00D-04 1114 1115 XC Information 1116 -------------- 1117 Slater Exchange Functional 1.000 local 1118 VWN V Correlation Functional 1.000 local 1119 1120 Grid Information 1121 ---------------- 1122 Grid used for XC integration: medium 1123 Radial quadrature: Mura-Knowles 1124 Angular quadrature: Lebedev. 1125 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1126 --- ---------- --------- --------- --------- 1127 Ne 0.50 49 3.0 434 1128 Grid pruning is: on 1129 Number of quadrature shells: 49 1130 Spatial weights used: Erf1 1131 1132 Convergence Information 1133 ----------------------- 1134 Convergence aids based upon iterative change in 1135 total energy or number of iterations. 1136 Levelshifting, if invoked, occurs when the 1137 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1138 DIIS, if invoked, will attempt to extrapolate 1139 using up to (NFOCK): 10 stored Fock matrices. 1140 1141 Damping( 0%) Levelshifting(0.5) DIIS 1142 --------------- ------------------- --------------- 1143 dE on: start ASAP start 1144 dE off: 2 iters 30 iters 30 iters 1145 1146 1147 Screening Tolerance Information 1148 ------------------------------- 1149 Density screening/tol_rho: 1.00D-10 1150 AO Gaussian exp screening on grid/accAOfunc: 14 1151 CD Gaussian exp screening on grid/accCDfunc: 20 1152 XC Gaussian exp screening on grid/accXCfunc: 20 1153 Schwarz screening/accCoul: 1.00D-08 1154 1155 ================================== 1156 === Current Density Functional === 1157 ================================== 1158 1159 1.00000000 Slater Exchange (JC Slater, Phys.Rev. 81, 385 (1951) doi:10.1103/PhysRev.81.385) 1160 1161 Superposition of Atomic Density Guess 1162 ------------------------------------- 1163 1164 Sum of atomic energies: -128.50462544 1165 1166 Non-variational initial energy 1167 ------------------------------ 1168 1169 Total energy = -128.504625 1170 1-e energy = -182.542959 1171 2-e energy = 54.038334 1172 HOMO = -0.852610 1173 LUMO = 1.078259 1174 1175 Time after variat. SCF: 0.0 1176 Time prior to 1st pass: 0.0 1177 1178 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 1179 1180 1181 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 1182 Record size in doubles = 65536 No. of integs per rec = 43688 1183 Max. records in memory = 2 Max. records in file = 47499998 1184 No. of bits per label = 8 No. of bits per value = 64 1185 1186 1187File balance: exchanges= 0 moved= 0 time= 0.0 1188 1189 1190 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 1191 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1192 Max. records in memory = 3 Max. recs in file = 253312716 1193 1194 1195 Memory utilization after 1st SCF pass: 1196 Heap Space remaining (MW): 12.94 12937919 1197 Stack Space remaining (MW): 13.11 13107024 1198 1199 convergence iter energy DeltaE RMS-Dens Diis-err time 1200 ---------------- ----- ----------------- --------- --------- --------- ------ 1201 d= 0,ls=0.0,diis 1 -127.4544920953 -1.27D+02 1.43D-02 3.05D-01 0.1 1202 d= 0,ls=0.0,diis 2 -127.4540880508 4.04D-04 1.16D-02 8.17D-02 0.1 1203 d= 0,ls=0.0,diis 3 -127.4572914897 -3.20D-03 4.68D-03 3.47D-02 0.1 1204 d= 0,ls=0.0,diis 4 -127.4597877659 -2.50D-03 1.84D-05 7.86D-07 0.1 1205 d= 0,ls=0.0,diis 5 -127.4597878166 -5.08D-08 1.83D-06 5.84D-09 0.1 1206 1207 1208 Total DFT energy = -127.459787816643 1209 One electron energy = -182.070773679052 1210 Coulomb energy = 65.552509371906 1211 Exchange-Corr. energy = -10.941523509498 1212 Nuclear repulsion energy = 0.000000000000 1213 1214 Numeric. integr. density = 9.999999350934 1215 1216 Total iterative time = 0.0s 1217 1218 1219 1220 DFT Final Molecular Orbital Analysis 1221 ------------------------------------ 1222 1223 Vector 1 Occ=2.000000D+00 E=-3.022863D+01 1224 MO Center= -3.1D-19, -7.9D-18, -6.3D-18, r^2= 9.6D-03 1225 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1226 ----- ------------ --------------- ----- ------------ --------------- 1227 1 0.997609 1 Ne s 1228 1229 Vector 2 Occ=2.000000D+00 E=-1.253941D+00 1230 MO Center= 2.5D-16, 3.0D-16, 2.6D-16, r^2= 2.8D-01 1231 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1232 ----- ------------ --------------- ----- ------------ --------------- 1233 2 0.556074 1 Ne s 3 0.536644 1 Ne s 1234 1 -0.260439 1 Ne s 1235 1236 Vector 3 Occ=2.000000D+00 E=-4.315185D-01 1237 MO Center= 5.2D-18, 2.8D-17, 3.7D-17, r^2= 3.6D-01 1238 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1239 ----- ------------ --------------- ----- ------------ --------------- 1240 6 0.598118 1 Ne pz 4 -0.528120 1 Ne px 1241 9 0.253211 1 Ne pz 7 -0.223578 1 Ne px 1242 1243 Vector 4 Occ=2.000000D+00 E=-4.315185D-01 1244 MO Center= -3.7D-16, -1.6D-16, -3.6D-16, r^2= 3.6D-01 1245 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1246 ----- ------------ --------------- ----- ------------ --------------- 1247 4 0.571022 1 Ne px 6 0.516535 1 Ne pz 1248 7 0.241740 1 Ne px 9 0.218674 1 Ne pz 1249 5 0.212114 1 Ne py 1250 1251 Vector 5 Occ=2.000000D+00 E=-4.315185D-01 1252 MO Center= 9.6D-17, -2.0D-16, 8.7D-17, r^2= 3.6D-01 1253 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1254 ----- ------------ --------------- ----- ------------ --------------- 1255 5 0.769197 1 Ne py 8 0.325637 1 Ne py 1256 4 -0.181355 1 Ne px 1257 1258 Vector 6 Occ=0.000000D+00 E= 8.147183D-01 1259 MO Center= -2.2D-16, 3.2D-16, -1.7D-16, r^2= 1.1D+00 1260 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1261 ----- ------------ --------------- ----- ------------ --------------- 1262 8 0.830304 1 Ne py 5 -0.613346 1 Ne py 1263 7 -0.576799 1 Ne px 4 0.426082 1 Ne px 1264 9 -0.360929 1 Ne pz 6 0.266618 1 Ne pz 1265 1266 Vector 7 Occ=0.000000D+00 E= 8.147183D-01 1267 MO Center= 3.2D-17, 6.6D-17, 9.1D-17, r^2= 1.1D+00 1268 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1269 ----- ------------ --------------- ----- ------------ --------------- 1270 9 0.774942 1 Ne pz 8 0.620545 1 Ne py 1271 6 -0.572451 1 Ne pz 5 -0.458397 1 Ne py 1272 7 0.408361 1 Ne px 4 -0.301657 1 Ne px 1273 1274 Vector 8 Occ=0.000000D+00 E= 8.147183D-01 1275 MO Center= 5.9D-16, 1.7D-16, -4.4D-16, r^2= 1.1D+00 1276 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1277 ----- ------------ --------------- ----- ------------ --------------- 1278 7 0.808032 1 Ne px 9 -0.649281 1 Ne pz 1279 4 -0.596894 1 Ne px 6 0.479624 1 Ne pz 1280 8 0.279088 1 Ne py 5 -0.206162 1 Ne py 1281 1282 Vector 9 Occ=0.000000D+00 E= 1.087708D+00 1283 MO Center= -3.9D-16, -6.0D-16, 6.5D-16, r^2= 9.2D-01 1284 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1285 ----- ------------ --------------- ----- ------------ --------------- 1286 3 2.618567 1 Ne s 2 -1.482583 1 Ne s 1287 10 -0.546654 1 Ne dxx 13 -0.546654 1 Ne dyy 1288 15 -0.546654 1 Ne dzz 1289 1290 Vector 10 Occ=0.000000D+00 E= 2.650268D+00 1291 MO Center= 7.7D-17, -1.3D-16, 1.4D-16, r^2= 4.1D-01 1292 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1293 ----- ------------ --------------- ----- ------------ --------------- 1294 14 1.353113 1 Ne dyz 11 1.038095 1 Ne dxy 1295 12 -0.273030 1 Ne dxz 1296 1297 Vector 11 Occ=0.000000D+00 E= 2.650268D+00 1298 MO Center= -4.2D-17, 1.0D-16, 2.8D-17, r^2= 4.1D-01 1299 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1300 ----- ------------ --------------- ----- ------------ --------------- 1301 10 0.774265 1 Ne dxx 13 -0.651003 1 Ne dyy 1302 14 -0.618213 1 Ne dyz 11 0.605825 1 Ne dxy 1303 12 -0.416917 1 Ne dxz 1304 1305 Vector 12 Occ=0.000000D+00 E= 2.650268D+00 1306 MO Center= -1.6D-17, 1.6D-16, -4.4D-17, r^2= 4.1D-01 1307 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1308 ----- ------------ --------------- ----- ------------ --------------- 1309 11 1.076272 1 Ne dxy 14 -0.860963 1 Ne dyz 1310 10 -0.490327 1 Ne dxx 13 0.461321 1 Ne dyy 1311 12 -0.438433 1 Ne dxz 1312 1313 Vector 13 Occ=0.000000D+00 E= 2.650268D+00 1314 MO Center= 1.6D-16, -6.7D-17, -1.3D-16, r^2= 4.1D-01 1315 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1316 ----- ------------ --------------- ----- ------------ --------------- 1317 12 1.599565 1 Ne dxz 11 0.630053 1 Ne dxy 1318 14 -0.163724 1 Ne dyz 1319 1320 Vector 14 Occ=0.000000D+00 E= 2.650268D+00 1321 MO Center= -4.4D-18, -6.2D-17, -1.0D-16, r^2= 4.1D-01 1322 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1323 ----- ------------ --------------- ----- ------------ --------------- 1324 15 0.989705 1 Ne dzz 13 -0.597086 1 Ne dyy 1325 10 -0.392620 1 Ne dxx 1326 1327 Vector 15 Occ=0.000000D+00 E= 4.806081D+00 1328 MO Center= 2.0D-17, 4.6D-17, 3.1D-17, r^2= 5.6D-01 1329 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1330 ----- ------------ --------------- ----- ------------ --------------- 1331 3 2.651570 1 Ne s 10 -1.416252 1 Ne dxx 1332 13 -1.416252 1 Ne dyy 15 -1.416252 1 Ne dzz 1333 1 -0.442698 1 Ne s 2 0.394288 1 Ne s 1334 1335 1336 Parallel integral file used 4 records with 0 large values 1337 1338 ----------------------- 1339 Performance information 1340 ----------------------- 1341 1342 Timer overhead = 5.00D-07 seconds/call 1343 1344 Nr. of calls CPU time (s) Wall time (s) GFlops 1345 --------------- ------------------- ------------------------------ ------------------- 1346Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 1347dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.40E-4 2.41E-4 2.43E-4 4.85E-5 0.0 0.0 0.0 1348dft: gues 1 1 1 1.30E-2 1.42E-2 1.50E-2 2.45E-2 2.45E-2 2.45E-2 2.45E-2 0.0 0.0 0.0 1349dft: xc 5 5 5 2.10E-2 2.42E-2 2.60E-2 2.93E-2 2.93E-2 2.93E-2 5.87E-3 0.0 0.0 0.0 1350dft:xcrho 35 42 45 2.00E-3 3.00E-3 4.00E-3 2.79E-3 2.88E-3 3.11E-3 6.90E-5 0.0 0.0 0.0 1351dft:tabcd 35 42 45 0.0 1.50E-3 3.00E-3 1.57E-3 1.76E-3 2.13E-3 4.74E-5 0.0 0.0 0.0 1352dft:ebf 35 42 45 1.00E-3 2.25E-3 3.00E-3 2.27E-3 2.37E-3 2.49E-3 5.54E-5 0.0 0.0 0.0 1353dft:excf 35 42 45 0.0 5.00E-4 1.00E-3 9.99E-4 1.03E-3 1.07E-3 2.38E-5 0.0 0.0 0.0 1354dft:diag 6 6 6 0.0 0.0 0.0 3.15E-4 3.15E-4 3.16E-4 5.27E-5 0.0 0.0 0.0 1355dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.90E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 1356dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 4.89E-4 4.90E-4 4.92E-4 9.84E-5 0.0 0.0 0.0 1357dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 1.85E-3 1.85E-3 1.85E-3 3.71E-4 0.0 0.0 0.0 1358dft:fockb 5 5 5 2.20E-2 2.52E-2 2.70E-2 2.98E-2 2.98E-2 2.98E-2 5.96E-3 0.0 0.0 0.0 1359dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 1.09E-3 1.12E-3 1.14E-3 2.77E-5 0.0 0.0 0.0 1360dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 2.55E-3 2.55E-3 2.55E-3 2.55E-3 0.0 0.0 0.0 1361dft:scf 1 1 1 4.30E-2 4.60E-2 4.80E-2 6.19E-2 6.19E-2 6.19E-2 6.19E-2 0.0 0.0 0.0 1362dft:total 1 1 1 5.40E-2 5.87E-2 6.30E-2 7.81E-2 7.81E-2 7.81E-2 7.81E-2 0.0 0.0 0.0 1363 1364 The average no. of pstat calls per process was 2.49D+02 1365 with a timing overhead of 1.24D-04s 1366 1367 1368 Task times cpu: 0.1s wall: 0.1s 1369 1370 1371 NWChem Input Module 1372 ------------------- 1373 1374 1375 1376 NWChem DFT Module 1377 ----------------- 1378 1379 1380 1381 1382 Summary of "ao basis" -> "ao basis" (cartesian) 1383 ------------------------------------------------------------------------------ 1384 Tag Description Shells Functions and Types 1385 ---------------- ------------------------------ ------ --------------------- 1386 Ne user specified 6 15 3s2p1d 1387 1388 1389 Caching 1-el integrals 1390 1391 General Information 1392 ------------------- 1393 SCF calculation type: DFT 1394 Wavefunction type: closed shell. 1395 No. of atoms : 1 1396 No. of electrons : 10 1397 Alpha electrons : 5 1398 Beta electrons : 5 1399 Charge : 0 1400 Spin multiplicity: 1 1401 Use of symmetry is: off; symmetry adaption is: off 1402 Maximum number of iterations: 30 1403 AO basis - number of functions: 15 1404 number of shells: 6 1405 Convergence on energy requested: 1.00D-06 1406 Convergence on density requested: 1.00D-05 1407 Convergence on gradient requested: 5.00D-04 1408 1409 XC Information 1410 -------------- 1411 Slater Exchange Functional 1.000 local 1412 VWN V Correlation Functional 1.000 local 1413 1414 Grid Information 1415 ---------------- 1416 Grid used for XC integration: medium 1417 Radial quadrature: Mura-Knowles 1418 Angular quadrature: Lebedev. 1419 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1420 --- ---------- --------- --------- --------- 1421 Ne 0.50 49 3.0 434 1422 Grid pruning is: on 1423 Number of quadrature shells: 49 1424 Spatial weights used: Erf1 1425 1426 Convergence Information 1427 ----------------------- 1428 Convergence aids based upon iterative change in 1429 total energy or number of iterations. 1430 Levelshifting, if invoked, occurs when the 1431 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1432 DIIS, if invoked, will attempt to extrapolate 1433 using up to (NFOCK): 10 stored Fock matrices. 1434 1435 Damping( 0%) Levelshifting(0.5) DIIS 1436 --------------- ------------------- --------------- 1437 dE on: start ASAP start 1438 dE off: 2 iters 30 iters 30 iters 1439 1440 1441 Screening Tolerance Information 1442 ------------------------------- 1443 Density screening/tol_rho: 1.00D-10 1444 AO Gaussian exp screening on grid/accAOfunc: 14 1445 CD Gaussian exp screening on grid/accCDfunc: 20 1446 XC Gaussian exp screening on grid/accXCfunc: 20 1447 Schwarz screening/accCoul: 1.00D-08 1448 1449 ================================== 1450 === Current Density Functional === 1451 ================================== 1452 1453 1.00000000 Becke86B Exchange (AD Becke, J.Chem.Phys. 85, 7184 (1986) doi:10.1063/1.451353) 1454 1455 Superposition of Atomic Density Guess 1456 ------------------------------------- 1457 1458 Sum of atomic energies: -128.50462544 1459 1460 Non-variational initial energy 1461 ------------------------------ 1462 1463 Total energy = -128.504625 1464 1-e energy = -182.542959 1465 2-e energy = 54.038334 1466 HOMO = -0.852610 1467 LUMO = 1.078259 1468 1469 Time after variat. SCF: 0.1 1470 Time prior to 1st pass: 0.1 1471 1472 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 1473 1474 1475 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 1476 Record size in doubles = 65536 No. of integs per rec = 43688 1477 Max. records in memory = 2 Max. records in file = 47499998 1478 No. of bits per label = 8 No. of bits per value = 64 1479 1480 1481File balance: exchanges= 0 moved= 0 time= 0.0 1482 1483 1484 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 1485 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1486 Max. records in memory = 3 Max. recs in file = 253312716 1487 1488 1489 Memory utilization after 1st SCF pass: 1490 Heap Space remaining (MW): 12.94 12937919 1491 Stack Space remaining (MW): 13.11 13107024 1492 1493 convergence iter energy DeltaE RMS-Dens Diis-err time 1494 ---------------- ----- ----------------- --------- --------- --------- ------ 1495 d= 0,ls=0.0,diis 1 -128.5676606007 -1.29D+02 1.08D-02 8.85D-02 0.1 1496 d= 0,ls=0.0,diis 2 -128.5675751332 8.55D-05 6.97D-03 3.25D-02 0.1 1497 d= 0,ls=0.0,diis 3 -128.5691400009 -1.56D-03 2.53D-03 1.02D-02 0.2 1498 d= 0,ls=0.0,diis 4 -128.5698749896 -7.35D-04 7.66D-06 1.18D-07 0.2 1499 d= 0,ls=0.0,diis 5 -128.5698749976 -8.02D-09 4.77D-07 3.83D-10 0.2 1500 1501 1502 Total DFT energy = -128.569874997640 1503 One electron energy = -182.248714580806 1504 Coulomb energy = 65.760923452798 1505 Exchange-Corr. energy = -12.082083869632 1506 Nuclear repulsion energy = 0.000000000000 1507 1508 Numeric. integr. density = 9.999999362655 1509 1510 Total iterative time = 0.0s 1511 1512 1513 1514 DFT Final Molecular Orbital Analysis 1515 ------------------------------------ 1516 1517 Vector 1 Occ=2.000000D+00 E=-3.050330D+01 1518 MO Center= 1.2D-17, 7.9D-18, 3.2D-19, r^2= 9.5D-03 1519 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1520 ----- ------------ --------------- ----- ------------ --------------- 1521 1 0.999204 1 Ne s 1522 1523 Vector 2 Occ=2.000000D+00 E=-1.281663D+00 1524 MO Center= -5.8D-17, 4.1D-18, -3.7D-17, r^2= 2.8D-01 1525 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1526 ----- ------------ --------------- ----- ------------ --------------- 1527 2 0.565181 1 Ne s 3 0.533108 1 Ne s 1528 1 -0.260084 1 Ne s 1529 1530 Vector 3 Occ=2.000000D+00 E=-4.440447D-01 1531 MO Center= 3.5D-17, -1.3D-17, 6.3D-17, r^2= 3.6D-01 1532 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1533 ----- ------------ --------------- ----- ------------ --------------- 1534 6 0.781020 1 Ne pz 9 0.326718 1 Ne pz 1535 5 -0.167232 1 Ne py 1536 1537 Vector 4 Occ=2.000000D+00 E=-4.440447D-01 1538 MO Center= -2.9D-17, -1.5D-17, 4.8D-17, r^2= 3.6D-01 1539 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1540 ----- ------------ --------------- ----- ------------ --------------- 1541 5 0.782994 1 Ne py 8 0.327544 1 Ne py 1542 6 0.165070 1 Ne pz 1543 1544 Vector 5 Occ=2.000000D+00 E=-4.440447D-01 1545 MO Center= 1.2D-16, 1.1D-17, 3.2D-17, r^2= 3.6D-01 1546 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1547 ----- ------------ --------------- ----- ------------ --------------- 1548 4 0.797999 1 Ne px 7 0.333821 1 Ne px 1549 1550 Vector 6 Occ=0.000000D+00 E= 8.011814D-01 1551 MO Center= -2.2D-16, -2.4D-16, 3.6D-16, r^2= 1.1D+00 1552 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1553 ----- ------------ --------------- ----- ------------ --------------- 1554 9 0.810675 1 Ne pz 6 -0.596588 1 Ne pz 1555 8 -0.552177 1 Ne py 7 -0.438567 1 Ne px 1556 5 0.406355 1 Ne py 4 0.322748 1 Ne px 1557 1558 Vector 7 Occ=0.000000D+00 E= 8.011814D-01 1559 MO Center= 6.4D-17, 5.9D-16, 3.8D-16, r^2= 1.1D+00 1560 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1561 ----- ------------ --------------- ----- ------------ --------------- 1562 8 0.889968 1 Ne py 5 -0.654940 1 Ne py 1563 9 0.601940 1 Ne pz 6 -0.442976 1 Ne pz 1564 1565 Vector 8 Occ=0.000000D+00 E= 8.011814D-01 1566 MO Center= -8.3D-16, 1.9D-16, -3.2D-16, r^2= 1.1D+00 1567 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1568 ----- ------------ --------------- ----- ------------ --------------- 1569 7 0.980833 1 Ne px 4 -0.721809 1 Ne px 1570 9 0.367300 1 Ne pz 6 -0.270301 1 Ne pz 1571 8 -0.239778 1 Ne py 5 0.176456 1 Ne py 1572 1573 Vector 9 Occ=0.000000D+00 E= 1.075930D+00 1574 MO Center= 9.4D-16, -5.1D-16, -3.5D-16, r^2= 9.2D-01 1575 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1576 ----- ------------ --------------- ----- ------------ --------------- 1577 3 2.618471 1 Ne s 2 -1.480128 1 Ne s 1578 10 -0.545133 1 Ne dxx 13 -0.545133 1 Ne dyy 1579 15 -0.545133 1 Ne dzz 1580 1581 Vector 10 Occ=0.000000D+00 E= 2.644024D+00 1582 MO Center= 1.9D-16, -3.1D-17, 4.9D-18, r^2= 4.1D-01 1583 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1584 ----- ------------ --------------- ----- ------------ --------------- 1585 10 0.836673 1 Ne dxx 14 -0.731931 1 Ne dyz 1586 13 -0.708202 1 Ne dyy 1587 1588 Vector 11 Occ=0.000000D+00 E= 2.644024D+00 1589 MO Center= -4.0D-17, -7.0D-17, 5.2D-17, r^2= 4.1D-01 1590 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1591 ----- ------------ --------------- ----- ------------ --------------- 1592 14 1.554719 1 Ne dyz 13 -0.412278 1 Ne dyy 1593 10 0.338599 1 Ne dxx 1594 1595 Vector 12 Occ=0.000000D+00 E= 2.644024D+00 1596 MO Center= 1.0D-16, -6.1D-18, 2.4D-17, r^2= 4.1D-01 1597 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1598 ----- ------------ --------------- ----- ------------ --------------- 1599 12 1.646246 1 Ne dxz 11 -0.293021 1 Ne dxy 1600 15 0.251597 1 Ne dzz 10 -0.182499 1 Ne dxx 1601 1602 Vector 13 Occ=0.000000D+00 E= 2.644024D+00 1603 MO Center= -7.2D-17, 8.2D-17, -3.2D-17, r^2= 4.1D-01 1604 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1605 ----- ------------ --------------- ----- ------------ --------------- 1606 11 1.467663 1 Ne dxy 15 0.515799 1 Ne dzz 1607 13 -0.334441 1 Ne dyy 10 -0.181358 1 Ne dxx 1608 14 -0.152837 1 Ne dyz 1609 1610 Vector 14 Occ=0.000000D+00 E= 2.644024D+00 1611 MO Center= -2.5D-17, -2.4D-17, 2.2D-18, r^2= 4.1D-01 1612 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1613 ----- ------------ --------------- ----- ------------ --------------- 1614 11 0.865508 1 Ne dxy 15 -0.805429 1 Ne dzz 1615 12 0.518631 1 Ne dxz 13 0.460274 1 Ne dyy 1616 10 0.345156 1 Ne dxx 14 0.150052 1 Ne dyz 1617 1618 Vector 15 Occ=0.000000D+00 E= 4.775766D+00 1619 MO Center= 2.4D-19, 8.2D-18, -1.9D-17, r^2= 5.6D-01 1620 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1621 ----- ------------ --------------- ----- ------------ --------------- 1622 3 2.652369 1 Ne s 10 -1.416834 1 Ne dxx 1623 13 -1.416834 1 Ne dyy 15 -1.416834 1 Ne dzz 1624 1 -0.439325 1 Ne s 2 0.390613 1 Ne s 1625 1626 1627 Parallel integral file used 4 records with 0 large values 1628 1629 ----------------------- 1630 Performance information 1631 ----------------------- 1632 1633 Timer overhead = 4.00D-07 seconds/call 1634 1635 Nr. of calls CPU time (s) Wall time (s) GFlops 1636 --------------- ------------------- ------------------------------ ------------------- 1637Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 1638dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.25E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 1639dft: gues 1 1 1 2.20E-2 2.22E-2 2.30E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 1640dft: xc 5 5 5 4.40E-2 4.47E-2 4.50E-2 4.52E-2 4.52E-2 4.52E-2 9.04E-3 0.0 0.0 0.0 1641dft:xcrho 30 42 50 2.00E-3 4.75E-3 9.00E-3 4.87E-3 5.18E-3 5.55E-3 1.11E-4 0.0 0.0 0.0 1642dft:tabcd 30 42 50 6.00E-3 7.75E-3 9.00E-3 5.95E-3 6.43E-3 6.75E-3 1.35E-4 0.0 0.0 0.0 1643dft:ebf 30 42 50 5.00E-3 8.25E-3 1.10E-2 6.19E-3 6.76E-3 7.47E-3 1.49E-4 0.0 0.0 0.0 1644dft:excf 30 42 50 0.0 2.50E-3 6.00E-3 3.52E-3 3.81E-3 4.00E-3 8.01E-5 0.0 0.0 0.0 1645dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.98E-4 2.99E-4 2.99E-4 4.98E-5 0.0 0.0 0.0 1646dft: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 1647dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 4.78E-4 4.79E-4 4.80E-4 9.59E-5 0.0 0.0 0.0 1648dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 1.70E-3 1.70E-3 1.70E-3 3.41E-4 0.0 0.0 0.0 1649dft:fockb 5 5 5 4.50E-2 4.57E-2 4.60E-2 4.57E-2 4.57E-2 4.57E-2 9.13E-3 0.0 0.0 0.0 1650dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 1.00E-3 1.04E-3 1.06E-3 2.58E-5 0.0 0.0 0.0 1651dft:scfen 1 1 1 0.0 2.00E-3 3.00E-3 2.40E-3 2.40E-3 2.40E-3 2.40E-3 0.0 0.0 0.0 1652dft:scf 1 1 1 7.00E-2 7.27E-2 7.50E-2 7.61E-2 7.61E-2 7.61E-2 7.61E-2 0.0 0.0 0.0 1653dft:total 1 1 1 8.30E-2 8.47E-2 8.60E-2 8.93E-2 8.93E-2 8.93E-2 8.93E-2 0.0 0.0 0.0 1654 1655 The average no. of pstat calls per process was 2.49D+02 1656 with a timing overhead of 9.96D-05s 1657 1658 1659 Task times cpu: 0.1s wall: 0.1s 1660 1661 1662 NWChem Input Module 1663 ------------------- 1664 1665 1666 1667 NWChem DFT Module 1668 ----------------- 1669 1670 1671 1672 1673 Summary of "ao basis" -> "ao basis" (cartesian) 1674 ------------------------------------------------------------------------------ 1675 Tag Description Shells Functions and Types 1676 ---------------- ------------------------------ ------ --------------------- 1677 Ne user specified 6 15 3s2p1d 1678 1679 1680 Caching 1-el integrals 1681 1682 General Information 1683 ------------------- 1684 SCF calculation type: DFT 1685 Wavefunction type: closed shell. 1686 No. of atoms : 1 1687 No. of electrons : 10 1688 Alpha electrons : 5 1689 Beta electrons : 5 1690 Charge : 0 1691 Spin multiplicity: 1 1692 Use of symmetry is: off; symmetry adaption is: off 1693 Maximum number of iterations: 30 1694 AO basis - number of functions: 15 1695 number of shells: 6 1696 Convergence on energy requested: 1.00D-06 1697 Convergence on density requested: 1.00D-05 1698 Convergence on gradient requested: 5.00D-04 1699 1700 XC Information 1701 -------------- 1702 Slater Exchange Functional 1.000 local 1703 VWN V Correlation Functional 1.000 local 1704 1705 Grid Information 1706 ---------------- 1707 Grid used for XC integration: medium 1708 Radial quadrature: Mura-Knowles 1709 Angular quadrature: Lebedev. 1710 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1711 --- ---------- --------- --------- --------- 1712 Ne 0.50 49 3.0 434 1713 Grid pruning is: on 1714 Number of quadrature shells: 49 1715 Spatial weights used: Erf1 1716 1717 Convergence Information 1718 ----------------------- 1719 Convergence aids based upon iterative change in 1720 total energy or number of iterations. 1721 Levelshifting, if invoked, occurs when the 1722 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1723 DIIS, if invoked, will attempt to extrapolate 1724 using up to (NFOCK): 10 stored Fock matrices. 1725 1726 Damping( 0%) Levelshifting(0.5) DIIS 1727 --------------- ------------------- --------------- 1728 dE on: start ASAP start 1729 dE off: 2 iters 30 iters 30 iters 1730 1731 1732 Screening Tolerance Information 1733 ------------------------------- 1734 Density screening/tol_rho: 1.00D-10 1735 AO Gaussian exp screening on grid/accAOfunc: 14 1736 CD Gaussian exp screening on grid/accCDfunc: 20 1737 XC Gaussian exp screening on grid/accXCfunc: 20 1738 Schwarz screening/accCoul: 1.00D-08 1739 1740 ================================== 1741 === Current Density Functional === 1742 ================================== 1743 1744 1.00000000 Becke88 Exchange (AD Becke, Phys.Rev.A 38, 3098 (1988) doi:10.1103/PhysRevA.38.3098) 1745 1746 Superposition of Atomic Density Guess 1747 ------------------------------------- 1748 1749 Sum of atomic energies: -128.50462544 1750 1751 Non-variational initial energy 1752 ------------------------------ 1753 1754 Total energy = -128.504625 1755 1-e energy = -182.542959 1756 2-e energy = 54.038334 1757 HOMO = -0.852610 1758 LUMO = 1.078259 1759 1760 Time after variat. SCF: 0.2 1761 Time prior to 1st pass: 0.2 1762 1763 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 1764 1765 1766 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 1767 Record size in doubles = 65536 No. of integs per rec = 43688 1768 Max. records in memory = 2 Max. records in file = 47499998 1769 No. of bits per label = 8 No. of bits per value = 64 1770 1771 1772File balance: exchanges= 0 moved= 0 time= 0.0 1773 1774 1775 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 1776 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1777 Max. records in memory = 3 Max. recs in file = 253312716 1778 1779 1780 Memory utilization after 1st SCF pass: 1781 Heap Space remaining (MW): 12.94 12937919 1782 Stack Space remaining (MW): 13.11 13107024 1783 1784 convergence iter energy DeltaE RMS-Dens Diis-err time 1785 ---------------- ----- ----------------- --------- --------- --------- ------ 1786 d= 0,ls=0.0,diis 1 -128.5544140622 -1.29D+02 1.02D-02 8.99D-02 0.2 1787 d= 0,ls=0.0,diis 2 -128.5545495792 -1.36D-04 6.60D-03 2.71D-02 0.2 1788 d= 0,ls=0.0,diis 3 -128.5557225008 -1.17D-03 2.55D-03 1.03D-02 0.2 1789 d= 0,ls=0.0,diis 4 -128.5564640038 -7.42D-04 7.10D-06 1.00D-07 0.2 1790 d= 0,ls=0.0,diis 5 -128.5564640106 -6.75D-09 3.23D-07 1.68D-10 0.3 1791 1792 1793 Total DFT energy = -128.556464010564 1794 One electron energy = -182.269022466282 1795 Coulomb energy = 65.783675064152 1796 Exchange-Corr. energy = -12.071116608434 1797 Nuclear repulsion energy = 0.000000000000 1798 1799 Numeric. integr. density = 9.999999365919 1800 1801 Total iterative time = 0.0s 1802 1803 1804 1805 DFT Final Molecular Orbital Analysis 1806 ------------------------------------ 1807 1808 Vector 1 Occ=2.000000D+00 E=-3.049530D+01 1809 MO Center= 2.2D-18, -4.7D-18, 2.2D-19, r^2= 9.5D-03 1810 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1811 ----- ------------ --------------- ----- ------------ --------------- 1812 1 0.999152 1 Ne s 1813 1814 Vector 2 Occ=2.000000D+00 E=-1.280574D+00 1815 MO Center= 1.9D-18, 9.8D-17, -2.7D-17, r^2= 2.8D-01 1816 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1817 ----- ------------ --------------- ----- ------------ --------------- 1818 2 0.564402 1 Ne s 3 0.532798 1 Ne s 1819 1 -0.259925 1 Ne s 1820 1821 Vector 3 Occ=2.000000D+00 E=-4.433937D-01 1822 MO Center= -6.7D-17, -7.9D-17, -1.0D-17, r^2= 3.6D-01 1823 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1824 ----- ------------ --------------- ----- ------------ --------------- 1825 4 0.551644 1 Ne px 5 0.546691 1 Ne py 1826 7 0.229991 1 Ne px 8 0.227926 1 Ne py 1827 6 0.198282 1 Ne pz 1828 1829 Vector 4 Occ=2.000000D+00 E=-4.433937D-01 1830 MO Center= 1.1D-17, 6.1D-18, 2.0D-17, r^2= 3.6D-01 1831 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1832 ----- ------------ --------------- ----- ------------ --------------- 1833 5 0.581224 1 Ne py 4 -0.474862 1 Ne px 1834 6 -0.281393 1 Ne pz 8 0.242323 1 Ne py 1835 7 -0.197979 1 Ne px 1836 1837 Vector 5 Occ=2.000000D+00 E=-4.433937D-01 1838 MO Center= 3.8D-18, 1.0D-16, 1.4D-18, r^2= 3.6D-01 1839 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1840 ----- ------------ --------------- ----- ------------ --------------- 1841 6 0.723878 1 Ne pz 4 -0.335697 1 Ne px 1842 9 0.301799 1 Ne pz 1843 1844 Vector 6 Occ=0.000000D+00 E= 8.073067D-01 1845 MO Center= -1.5D-17, -3.8D-16, -2.0D-16, r^2= 1.1D+00 1846 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1847 ----- ------------ --------------- ----- ------------ --------------- 1848 8 0.922533 1 Ne py 5 -0.678186 1 Ne py 1849 9 0.550963 1 Ne pz 6 -0.405031 1 Ne pz 1850 1851 Vector 7 Occ=0.000000D+00 E= 8.073067D-01 1852 MO Center= -2.1D-16, -2.9D-16, 4.8D-16, r^2= 1.1D+00 1853 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1854 ----- ------------ --------------- ----- ------------ --------------- 1855 9 0.879336 1 Ne pz 6 -0.646430 1 Ne pz 1856 8 -0.518016 1 Ne py 5 0.380811 1 Ne py 1857 7 -0.336806 1 Ne px 4 0.247598 1 Ne px 1858 1859 Vector 8 Occ=0.000000D+00 E= 8.073067D-01 1860 MO Center= 3.4D-16, -7.6D-17, 7.1D-17, r^2= 1.1D+00 1861 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1862 ----- ------------ --------------- ----- ------------ --------------- 1863 7 1.020387 1 Ne px 4 -0.750121 1 Ne px 1864 9 0.279677 1 Ne pz 6 -0.205600 1 Ne pz 1865 8 -0.188687 1 Ne py 1866 1867 Vector 9 Occ=0.000000D+00 E= 1.079482D+00 1868 MO Center= -1.3D-16, 6.6D-16, -1.2D-16, r^2= 9.2D-01 1869 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1870 ----- ------------ --------------- ----- ------------ --------------- 1871 3 2.615514 1 Ne s 2 -1.480753 1 Ne s 1872 10 -0.543666 1 Ne dxx 13 -0.543666 1 Ne dyy 1873 15 -0.543666 1 Ne dzz 1874 1875 Vector 10 Occ=0.000000D+00 E= 2.641980D+00 1876 MO Center= 4.8D-17, -1.2D-16, -1.1D-17, r^2= 4.1D-01 1877 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1878 ----- ------------ --------------- ----- ------------ --------------- 1879 14 1.385147 1 Ne dyz 11 0.670834 1 Ne dxy 1880 12 -0.484594 1 Ne dxz 10 -0.342520 1 Ne dxx 1881 13 0.276802 1 Ne dyy 1882 1883 Vector 11 Occ=0.000000D+00 E= 2.641980D+00 1884 MO Center= 8.2D-18, 8.6D-17, 9.0D-18, r^2= 4.1D-01 1885 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1886 ----- ------------ --------------- ----- ------------ --------------- 1887 11 1.232499 1 Ne dxy 13 -0.634979 1 Ne dyy 1888 10 0.526368 1 Ne dxx 12 0.310784 1 Ne dxz 1889 1890 Vector 12 Occ=0.000000D+00 E= 2.641980D+00 1891 MO Center= -5.5D-17, -9.6D-17, 2.8D-17, r^2= 4.1D-01 1892 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1893 ----- ------------ --------------- ----- ------------ --------------- 1894 14 -1.016925 1 Ne dyz 11 0.983952 1 Ne dxy 1895 13 0.470310 1 Ne dyy 10 -0.463910 1 Ne dxx 1896 12 -0.353287 1 Ne dxz 1897 1898 Vector 13 Occ=0.000000D+00 E= 2.641980D+00 1899 MO Center= 5.7D-17, 1.0D-17, 7.4D-17, r^2= 4.1D-01 1900 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1901 ----- ------------ --------------- ----- ------------ --------------- 1902 12 1.590788 1 Ne dxz 10 -0.347648 1 Ne dxx 1903 13 0.278897 1 Ne dyy 14 0.184897 1 Ne dyz 1904 11 0.168727 1 Ne dxy 1905 1906 Vector 14 Occ=0.000000D+00 E= 2.641980D+00 1907 MO Center= -8.6D-17, -5.0D-17, -1.4D-17, r^2= 4.1D-01 1908 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1909 ----- ------------ --------------- ----- ------------ --------------- 1910 15 0.989504 1 Ne dzz 10 -0.519177 1 Ne dxx 1911 13 -0.470327 1 Ne dyy 11 -0.185195 1 Ne dxy 1912 1913 Vector 15 Occ=0.000000D+00 E= 4.777062D+00 1914 MO Center= -2.7D-17, 3.3D-17, -1.5D-17, r^2= 5.6D-01 1915 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1916 ----- ------------ --------------- ----- ------------ --------------- 1917 3 2.655347 1 Ne s 10 -1.417399 1 Ne dxx 1918 13 -1.417399 1 Ne dyy 15 -1.417399 1 Ne dzz 1919 1 -0.439528 1 Ne s 2 0.389365 1 Ne s 1920 1921 1922 Parallel integral file used 4 records with 0 large values 1923 1924 ----------------------- 1925 Performance information 1926 ----------------------- 1927 1928 Timer overhead = 4.00D-07 seconds/call 1929 1930 Nr. of calls CPU time (s) Wall time (s) GFlops 1931 --------------- ------------------- ------------------------------ ------------------- 1932Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 1933dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.25E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 1934dft: gues 1 1 1 2.20E-2 2.22E-2 2.30E-2 2.32E-2 2.32E-2 2.32E-2 2.32E-2 0.0 0.0 0.0 1935dft: xc 5 5 5 4.30E-2 4.45E-2 4.70E-2 4.69E-2 4.69E-2 4.69E-2 9.37E-3 0.0 0.0 0.0 1936dft:xcrho 25 42 60 4.00E-3 4.50E-3 6.00E-3 4.47E-3 5.10E-3 5.49E-3 9.16E-5 0.0 0.0 0.0 1937dft:tabcd 25 42 60 6.00E-3 7.25E-3 9.00E-3 5.58E-3 6.51E-3 7.39E-3 1.23E-4 0.0 0.0 0.0 1938dft:ebf 25 42 60 7.00E-3 8.00E-3 9.00E-3 6.16E-3 6.67E-3 7.06E-3 1.18E-4 0.0 0.0 0.0 1939dft:excf 25 42 60 3.00E-3 3.75E-3 5.00E-3 3.90E-3 4.48E-3 4.88E-3 8.13E-5 0.0 0.0 0.0 1940dft:diag 6 6 6 0.0 0.0 0.0 2.90E-4 2.92E-4 2.93E-4 4.88E-5 0.0 0.0 0.0 1941dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.73E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 1942dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 4.80E-4 4.81E-4 4.82E-4 9.64E-5 0.0 0.0 0.0 1943dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.70E-3 1.70E-3 1.70E-3 3.41E-4 0.0 0.0 0.0 1944dft:fockb 5 5 5 4.30E-2 4.45E-2 4.70E-2 4.73E-2 4.73E-2 4.73E-2 9.46E-3 0.0 0.0 0.0 1945dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 9.99E-4 1.04E-3 1.05E-3 2.57E-5 0.0 0.0 0.0 1946dft:scfen 1 1 1 0.0 1.00E-3 2.00E-3 2.51E-3 2.51E-3 2.51E-3 2.51E-3 0.0 0.0 0.0 1947dft:scf 1 1 1 6.90E-2 7.17E-2 7.60E-2 7.77E-2 7.77E-2 7.77E-2 7.77E-2 0.0 0.0 0.0 1948dft:total 1 1 1 8.00E-2 8.32E-2 8.70E-2 9.08E-2 9.08E-2 9.08E-2 9.08E-2 0.0 0.0 0.0 1949 1950 The average no. of pstat calls per process was 2.49D+02 1951 with a timing overhead of 9.96D-05s 1952 1953 1954 Task times cpu: 0.1s wall: 0.1s 1955 1956 1957 NWChem Input Module 1958 ------------------- 1959 1960 1961 1962 NWChem DFT Module 1963 ----------------- 1964 1965 1966 1967 1968 Summary of "ao basis" -> "ao basis" (cartesian) 1969 ------------------------------------------------------------------------------ 1970 Tag Description Shells Functions and Types 1971 ---------------- ------------------------------ ------ --------------------- 1972 Ne user specified 6 15 3s2p1d 1973 1974 1975 Caching 1-el integrals 1976 1977 General Information 1978 ------------------- 1979 SCF calculation type: DFT 1980 Wavefunction type: closed shell. 1981 No. of atoms : 1 1982 No. of electrons : 10 1983 Alpha electrons : 5 1984 Beta electrons : 5 1985 Charge : 0 1986 Spin multiplicity: 1 1987 Use of symmetry is: off; symmetry adaption is: off 1988 Maximum number of iterations: 30 1989 AO basis - number of functions: 15 1990 number of shells: 6 1991 Convergence on energy requested: 1.00D-06 1992 Convergence on density requested: 1.00D-05 1993 Convergence on gradient requested: 5.00D-04 1994 1995 XC Information 1996 -------------- 1997 Slater Exchange Functional 1.000 local 1998 VWN V Correlation Functional 1.000 local 1999 2000 Grid Information 2001 ---------------- 2002 Grid used for XC integration: medium 2003 Radial quadrature: Mura-Knowles 2004 Angular quadrature: Lebedev. 2005 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 2006 --- ---------- --------- --------- --------- 2007 Ne 0.50 49 3.0 434 2008 Grid pruning is: on 2009 Number of quadrature shells: 49 2010 Spatial weights used: Erf1 2011 2012 Convergence Information 2013 ----------------------- 2014 Convergence aids based upon iterative change in 2015 total energy or number of iterations. 2016 Levelshifting, if invoked, occurs when the 2017 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2018 DIIS, if invoked, will attempt to extrapolate 2019 using up to (NFOCK): 10 stored Fock matrices. 2020 2021 Damping( 0%) Levelshifting(0.5) DIIS 2022 --------------- ------------------- --------------- 2023 dE on: start ASAP start 2024 dE off: 2 iters 30 iters 30 iters 2025 2026 2027 Screening Tolerance Information 2028 ------------------------------- 2029 Density screening/tol_rho: 1.00D-10 2030 AO Gaussian exp screening on grid/accAOfunc: 14 2031 CD Gaussian exp screening on grid/accCDfunc: 20 2032 XC Gaussian exp screening on grid/accXCfunc: 20 2033 Schwarz screening/accCoul: 1.00D-08 2034 2035 ================================== 2036 === Current Density Functional === 2037 ================================== 2038 2039 0.19430000 Hartree-Fock Exchange 2040 1.00000000 B97 Exchange (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) 2041 2042 Superposition of Atomic Density Guess 2043 ------------------------------------- 2044 2045 Sum of atomic energies: -128.50462544 2046 2047 Non-variational initial energy 2048 ------------------------------ 2049 2050 Total energy = -128.504625 2051 1-e energy = -182.542959 2052 2-e energy = 54.038334 2053 HOMO = -0.852610 2054 LUMO = 1.078259 2055 2056 Time after variat. SCF: 0.3 2057 Time prior to 1st pass: 0.3 2058 2059 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 2060 2061 2062 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 2063 Record size in doubles = 65536 No. of integs per rec = 43688 2064 Max. records in memory = 2 Max. records in file = 47499998 2065 No. of bits per label = 8 No. of bits per value = 64 2066 2067 2068File balance: exchanges= 0 moved= 0 time= 0.0 2069 2070 2071 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 2072 Record size in doubles = 12289 No. of grid_pts per rec = 3070 2073 Max. records in memory = 3 Max. recs in file = 253312716 2074 2075 2076 Memory utilization after 1st SCF pass: 2077 Heap Space remaining (MW): 12.94 12937919 2078 Stack Space remaining (MW): 13.11 13107024 2079 2080 convergence iter energy DeltaE RMS-Dens Diis-err time 2081 ---------------- ----- ----------------- --------- --------- --------- ------ 2082 d= 0,ls=0.0,diis 1 -128.4260206221 -1.28D+02 6.98D-03 5.59D-02 0.3 2083 d= 0,ls=0.0,diis 2 -128.4262904018 -2.70D-04 4.37D-03 1.41D-02 0.3 2084 d= 0,ls=0.0,diis 3 -128.4270475892 -7.57D-04 1.46D-03 3.37D-03 0.3 2085 d= 0,ls=0.0,diis 4 -128.4272894818 -2.42D-04 4.14D-06 2.04D-08 0.3 2086 d= 0,ls=0.0,diis 5 -128.4272894834 -1.60D-09 2.49D-07 1.03D-10 0.3 2087 2088 2089 Total DFT energy = -128.427289483440 2090 One electron energy = -182.302937077748 2091 Coulomb energy = 65.823352652389 2092 Exchange-Corr. energy = -11.947705058081 2093 Nuclear repulsion energy = 0.000000000000 2094 2095 Numeric. integr. density = 9.999999367694 2096 2097 Total iterative time = 0.0s 2098 2099 2100 2101 DFT Final Molecular Orbital Analysis 2102 ------------------------------------ 2103 2104 Vector 1 Occ=2.000000D+00 E=-3.088890D+01 2105 MO Center= 3.7D-18, 2.6D-18, 8.0D-21, r^2= 9.5D-03 2106 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2107 ----- ------------ --------------- ----- ------------ --------------- 2108 1 0.999409 1 Ne s 2109 2110 Vector 2 Occ=2.000000D+00 E=-1.403928D+00 2111 MO Center= -4.2D-17, -5.2D-17, -7.4D-17, r^2= 2.7D-01 2112 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2113 ----- ------------ --------------- ----- ------------ --------------- 2114 2 0.569125 1 Ne s 3 0.517798 1 Ne s 2115 1 -0.258951 1 Ne s 2116 2117 Vector 3 Occ=2.000000D+00 E=-5.147315D-01 2118 MO Center= -3.7D-17, 3.0D-17, 8.7D-17, r^2= 3.6D-01 2119 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2120 ----- ------------ --------------- ----- ------------ --------------- 2121 6 0.801049 1 Ne pz 9 0.333388 1 Ne pz 2122 2123 Vector 4 Occ=2.000000D+00 E=-5.147315D-01 2124 MO Center= -2.6D-17, 4.6D-17, 2.7D-17, r^2= 3.6D-01 2125 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2126 ----- ------------ --------------- ----- ------------ --------------- 2127 5 0.787817 1 Ne py 8 0.327881 1 Ne py 2128 2129 Vector 5 Occ=2.000000D+00 E=-5.147315D-01 2130 MO Center= 2.6D-17, 2.0D-18, -4.7D-19, r^2= 3.6D-01 2131 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2132 ----- ------------ --------------- ----- ------------ --------------- 2133 4 0.788656 1 Ne px 7 0.328230 1 Ne px 2134 2135 Vector 6 Occ=0.000000D+00 E= 8.736758D-01 2136 MO Center= 4.2D-16, 1.7D-16, -1.2D-16, r^2= 1.1D+00 2137 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2138 ----- ------------ --------------- ----- ------------ --------------- 2139 7 0.880112 1 Ne px 4 -0.646643 1 Ne px 2140 9 -0.445068 1 Ne pz 8 0.427349 1 Ne py 2141 6 0.327004 1 Ne pz 5 -0.313985 1 Ne py 2142 2143 Vector 7 Occ=0.000000D+00 E= 8.736758D-01 2144 MO Center= -1.9D-16, 5.4D-17, -4.7D-16, r^2= 1.1D+00 2145 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2146 ----- ------------ --------------- ----- ------------ --------------- 2147 9 0.942343 1 Ne pz 6 -0.692366 1 Ne pz 2148 7 0.511866 1 Ne px 4 -0.376082 1 Ne px 2149 2150 Vector 8 Occ=0.000000D+00 E= 8.736758D-01 2151 MO Center= 1.8D-16, -5.6D-16, -1.4D-16, r^2= 1.1D+00 2152 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2153 ----- ------------ --------------- ----- ------------ --------------- 2154 8 0.983560 1 Ne py 5 -0.722649 1 Ne py 2155 7 -0.344538 1 Ne px 9 0.263086 1 Ne pz 2156 4 0.253142 1 Ne px 6 -0.193297 1 Ne pz 2157 2158 Vector 9 Occ=0.000000D+00 E= 1.143535D+00 2159 MO Center= -3.5D-16, 2.7D-16, 7.5D-16, r^2= 9.3D-01 2160 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2161 ----- ------------ --------------- ----- ------------ --------------- 2162 3 2.628512 1 Ne s 2 -1.477009 1 Ne s 2163 10 -0.549561 1 Ne dxx 13 -0.549561 1 Ne dyy 2164 15 -0.549561 1 Ne dzz 2165 2166 Vector 10 Occ=0.000000D+00 E= 2.717569D+00 2167 MO Center= 9.4D-17, 3.0D-18, 6.3D-17, r^2= 4.1D-01 2168 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2169 ----- ------------ --------------- ----- ------------ --------------- 2170 14 1.408045 1 Ne dyz 11 0.884447 1 Ne dxy 2171 12 -0.405305 1 Ne dxz 13 -0.151349 1 Ne dyy 2172 2173 Vector 11 Occ=0.000000D+00 E= 2.717569D+00 2174 MO Center= -7.3D-17, 1.8D-16, -5.2D-17, r^2= 4.1D-01 2175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2176 ----- ------------ --------------- ----- ------------ --------------- 2177 11 0.960110 1 Ne dxy 10 -0.723001 1 Ne dxx 2178 13 0.604924 1 Ne dyy 14 -0.488890 1 Ne dyz 2179 12 -0.184299 1 Ne dxz 2180 2181 Vector 12 Occ=0.000000D+00 E= 2.717569D+00 2182 MO Center= -3.2D-17, 8.0D-17, 1.3D-17, r^2= 4.1D-01 2183 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2184 ----- ------------ --------------- ----- ------------ --------------- 2185 11 0.868269 1 Ne dxy 14 -0.854077 1 Ne dyz 2186 12 -0.677172 1 Ne dxz 10 0.571250 1 Ne dxx 2187 13 -0.426267 1 Ne dyy 2188 2189 Vector 13 Occ=0.000000D+00 E= 2.717569D+00 2190 MO Center= -1.4D-16, -1.0D-16, -8.4D-17, r^2= 4.1D-01 2191 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2192 ----- ------------ --------------- ----- ------------ --------------- 2193 12 1.101209 1 Ne dxz 15 -0.695745 1 Ne dzz 2194 11 0.568898 1 Ne dxy 10 0.365695 1 Ne dxx 2195 13 0.330051 1 Ne dyy 2196 2197 Vector 14 Occ=0.000000D+00 E= 2.717569D+00 2198 MO Center= -4.1D-18, -2.9D-17, 1.5D-17, r^2= 4.1D-01 2199 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2200 ----- ------------ --------------- ----- ------------ --------------- 2201 12 1.063268 1 Ne dxz 15 0.686427 1 Ne dzz 2202 13 -0.566148 1 Ne dyy 11 0.467341 1 Ne dxy 2203 14 -0.196747 1 Ne dyz 2204 2205 Vector 15 Occ=0.000000D+00 E= 4.897677D+00 2206 MO Center= -6.2D-18, 3.8D-18, -4.0D-18, r^2= 5.6D-01 2207 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2208 ----- ------------ --------------- ----- ------------ --------------- 2209 3 2.645459 1 Ne s 10 -1.415116 1 Ne dxx 2210 13 -1.415116 1 Ne dyy 15 -1.415116 1 Ne dzz 2211 1 -0.439562 1 Ne s 2 0.396651 1 Ne s 2212 2213 2214 Parallel integral file used 4 records with 0 large values 2215 2216 ----------------------- 2217 Performance information 2218 ----------------------- 2219 2220 Timer overhead = 2.00D-07 seconds/call 2221 2222 Nr. of calls CPU time (s) Wall time (s) GFlops 2223 --------------- ------------------- ------------------------------ ------------------- 2224Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 2225dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.25E-4 2.26E-4 4.51E-5 0.0 0.0 0.0 2226dft: gues 1 1 1 2.30E-2 2.30E-2 2.30E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 2227dft: xc 5 5 5 4.20E-2 4.47E-2 4.60E-2 4.63E-2 4.63E-2 4.63E-2 9.26E-3 0.0 0.0 0.0 2228dft:xcrho 35 42 45 3.00E-3 3.75E-3 6.00E-3 4.98E-3 5.16E-3 5.41E-3 1.20E-4 0.0 0.0 0.0 2229dft:tabcd 35 42 45 5.00E-3 7.00E-3 9.00E-3 6.24E-3 6.79E-3 8.02E-3 1.78E-4 0.0 0.0 0.0 2230dft:ebf 35 42 45 6.00E-3 6.50E-3 8.00E-3 6.42E-3 6.82E-3 7.48E-3 1.66E-4 0.0 0.0 0.0 2231dft:excf 35 42 45 2.00E-3 4.25E-3 6.00E-3 3.30E-3 3.41E-3 3.57E-3 7.94E-5 0.0 0.0 0.0 2232dft:diag 6 6 6 2.00E-3 2.00E-3 2.00E-3 3.05E-4 3.06E-4 3.08E-4 5.13E-5 0.0 0.0 0.0 2233dft:vcoul 5 5 5 0.0 0.0 0.0 3.65E-5 3.73E-5 3.86E-5 7.72E-6 0.0 0.0 0.0 2234dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 4.82E-4 4.83E-4 4.84E-4 9.68E-5 0.0 0.0 0.0 2235dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 1.70E-3 1.70E-3 1.70E-3 3.39E-4 0.0 0.0 0.0 2236dft:fockb 5 5 5 4.20E-2 4.47E-2 4.60E-2 4.68E-2 4.68E-2 4.68E-2 9.35E-3 0.0 0.0 0.0 2237dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.00E-3 1.04E-3 1.06E-3 2.57E-5 0.0 0.0 0.0 2238dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.43E-3 2.43E-3 2.43E-3 2.43E-3 0.0 0.0 0.0 2239dft:scf 1 1 1 7.10E-2 7.30E-2 7.50E-2 7.73E-2 7.73E-2 7.74E-2 7.74E-2 0.0 0.0 0.0 2240dft:total 1 1 1 8.30E-2 8.47E-2 8.70E-2 9.04E-2 9.04E-2 9.04E-2 9.04E-2 0.0 0.0 0.0 2241 2242 The average no. of pstat calls per process was 2.49D+02 2243 with a timing overhead of 4.98D-05s 2244 2245 2246 Task times cpu: 0.1s wall: 0.1s 2247 2248 2249 NWChem Input Module 2250 ------------------- 2251 2252 2253 2254 NWChem DFT Module 2255 ----------------- 2256 2257 2258 2259 2260 Summary of "ao basis" -> "ao basis" (cartesian) 2261 ------------------------------------------------------------------------------ 2262 Tag Description Shells Functions and Types 2263 ---------------- ------------------------------ ------ --------------------- 2264 Ne user specified 6 15 3s2p1d 2265 2266 2267 Caching 1-el integrals 2268 2269 General Information 2270 ------------------- 2271 SCF calculation type: DFT 2272 Wavefunction type: closed shell. 2273 No. of atoms : 1 2274 No. of electrons : 10 2275 Alpha electrons : 5 2276 Beta electrons : 5 2277 Charge : 0 2278 Spin multiplicity: 1 2279 Use of symmetry is: off; symmetry adaption is: off 2280 Maximum number of iterations: 30 2281 AO basis - number of functions: 15 2282 number of shells: 6 2283 Convergence on energy requested: 1.00D-06 2284 Convergence on density requested: 1.00D-05 2285 Convergence on gradient requested: 5.00D-04 2286 2287 XC Information 2288 -------------- 2289 Slater Exchange Functional 1.000 local 2290 VWN V Correlation Functional 1.000 local 2291 2292 Grid Information 2293 ---------------- 2294 Grid used for XC integration: medium 2295 Radial quadrature: Mura-Knowles 2296 Angular quadrature: Lebedev. 2297 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 2298 --- ---------- --------- --------- --------- 2299 Ne 0.50 49 3.0 434 2300 Grid pruning is: on 2301 Number of quadrature shells: 49 2302 Spatial weights used: Erf1 2303 2304 Convergence Information 2305 ----------------------- 2306 Convergence aids based upon iterative change in 2307 total energy or number of iterations. 2308 Levelshifting, if invoked, occurs when the 2309 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2310 DIIS, if invoked, will attempt to extrapolate 2311 using up to (NFOCK): 10 stored Fock matrices. 2312 2313 Damping( 0%) Levelshifting(0.5) DIIS 2314 --------------- ------------------- --------------- 2315 dE on: start ASAP start 2316 dE off: 2 iters 30 iters 30 iters 2317 2318 2319 Screening Tolerance Information 2320 ------------------------------- 2321 Density screening/tol_rho: 1.00D-10 2322 AO Gaussian exp screening on grid/accAOfunc: 14 2323 CD Gaussian exp screening on grid/accCDfunc: 20 2324 XC Gaussian exp screening on grid/accXCfunc: 20 2325 Schwarz screening/accCoul: 1.00D-08 2326 2327 ================================== 2328 === Current Density Functional === 2329 ================================== 2330 2331 0.21000000 Hartree-Fock Exchange 2332 1.00000000 B97-1 Exchange (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) 2333 2334 Superposition of Atomic Density Guess 2335 ------------------------------------- 2336 2337 Sum of atomic energies: -128.50462544 2338 2339 Non-variational initial energy 2340 ------------------------------ 2341 2342 Total energy = -128.504625 2343 1-e energy = -182.542959 2344 2-e energy = 54.038334 2345 HOMO = -0.852610 2346 LUMO = 1.078259 2347 2348 Time after variat. SCF: 0.4 2349 Time prior to 1st pass: 0.4 2350 2351 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 2352 2353 2354 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 2355 Record size in doubles = 65536 No. of integs per rec = 43688 2356 Max. records in memory = 2 Max. records in file = 47499998 2357 No. of bits per label = 8 No. of bits per value = 64 2358 2359 2360File balance: exchanges= 0 moved= 0 time= 0.0 2361 2362 2363 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 2364 Record size in doubles = 12289 No. of grid_pts per rec = 3070 2365 Max. records in memory = 3 Max. recs in file = 253312716 2366 2367 2368 Memory utilization after 1st SCF pass: 2369 Heap Space remaining (MW): 12.94 12937919 2370 Stack Space remaining (MW): 13.11 13107024 2371 2372 convergence iter energy DeltaE RMS-Dens Diis-err time 2373 ---------------- ----- ----------------- --------- --------- --------- ------ 2374 d= 0,ls=0.0,diis 1 -128.4577609884 -1.28D+02 7.08D-03 5.10D-02 0.4 2375 d= 0,ls=0.0,diis 2 -128.4580138311 -2.53D-04 4.29D-03 1.44D-02 0.4 2376 d= 0,ls=0.0,diis 3 -128.4588310838 -8.17D-04 1.34D-03 2.86D-03 0.4 2377 d= 0,ls=0.0,diis 4 -128.4590360738 -2.05D-04 4.27D-06 2.28D-08 0.4 2378 d= 0,ls=0.0,diis 5 -128.4590360755 -1.76D-09 2.36D-07 9.23D-11 0.4 2379 2380 2381 Total DFT energy = -128.459036075529 2382 One electron energy = -182.297627331827 2383 Coulomb energy = 65.817647735495 2384 Exchange-Corr. energy = -11.979056479197 2385 Nuclear repulsion energy = 0.000000000000 2386 2387 Numeric. integr. density = 9.999999366693 2388 2389 Total iterative time = 0.0s 2390 2391 2392 2393 DFT Final Molecular Orbital Analysis 2394 ------------------------------------ 2395 2396 Vector 1 Occ=2.000000D+00 E=-3.093466D+01 2397 MO Center= 1.3D-18, 2.6D-18, -6.8D-19, r^2= 9.5D-03 2398 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2399 ----- ------------ --------------- ----- ------------ --------------- 2400 1 0.999489 1 Ne s 2401 2402 Vector 2 Occ=2.000000D+00 E=-1.413873D+00 2403 MO Center= -3.3D-17, 1.2D-17, -6.9D-17, r^2= 2.7D-01 2404 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2405 ----- ------------ --------------- ----- ------------ --------------- 2406 2 0.569425 1 Ne s 3 0.517858 1 Ne s 2407 1 -0.258940 1 Ne s 2408 2409 Vector 3 Occ=2.000000D+00 E=-5.205989D-01 2410 MO Center= -2.1D-17, -3.5D-17, -4.8D-18, r^2= 3.6D-01 2411 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2412 ----- ------------ --------------- ----- ------------ --------------- 2413 4 0.590263 1 Ne px 5 0.527580 1 Ne py 2414 7 0.245915 1 Ne px 8 0.219800 1 Ne py 2415 2416 Vector 4 Occ=2.000000D+00 E=-5.205989D-01 2417 MO Center= 2.3D-17, -1.1D-17, 8.2D-17, r^2= 3.6D-01 2418 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2419 ----- ------------ --------------- ----- ------------ --------------- 2420 6 0.786386 1 Ne pz 9 0.327624 1 Ne pz 2421 4 0.155227 1 Ne px 2422 2423 Vector 5 Occ=2.000000D+00 E=-5.205989D-01 2424 MO Center= -2.2D-17, -1.8D-17, -3.7D-17, r^2= 3.6D-01 2425 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2426 ----- ------------ --------------- ----- ------------ --------------- 2427 5 0.603455 1 Ne py 4 -0.519816 1 Ne px 2428 8 0.251412 1 Ne py 7 -0.216566 1 Ne px 2429 2430 Vector 6 Occ=0.000000D+00 E= 8.766974D-01 2431 MO Center= -7.5D-17, 1.6D-17, 7.1D-17, r^2= 1.1D+00 2432 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2433 ----- ------------ --------------- ----- ------------ --------------- 2434 7 1.023416 1 Ne px 4 -0.752178 1 Ne px 2435 8 -0.287817 1 Ne py 5 0.211536 1 Ne py 2436 9 -0.157841 1 Ne pz 2437 2438 Vector 7 Occ=0.000000D+00 E= 8.766974D-01 2439 MO Center= 1.7D-16, 5.2D-16, 3.0D-16, r^2= 1.1D+00 2440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2441 ----- ------------ --------------- ----- ------------ --------------- 2442 8 0.855502 1 Ne py 5 -0.628766 1 Ne py 2443 9 0.562245 1 Ne pz 6 -0.413232 1 Ne pz 2444 7 0.327309 1 Ne px 4 -0.240562 1 Ne px 2445 2446 Vector 8 Occ=0.000000D+00 E= 8.766974D-01 2447 MO Center= 4.3D-18, 1.8D-16, -2.8D-16, r^2= 1.1D+00 2448 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2449 ----- ------------ --------------- ----- ------------ --------------- 2450 9 0.902275 1 Ne pz 6 -0.663143 1 Ne pz 2451 8 -0.583449 1 Ne py 5 0.428816 1 Ne py 2452 2453 Vector 9 Occ=0.000000D+00 E= 1.146612D+00 2454 MO Center= -1.1D-16, -5.9D-16, -9.1D-17, r^2= 9.3D-01 2455 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2456 ----- ------------ --------------- ----- ------------ --------------- 2457 3 2.630255 1 Ne s 2 -1.476671 1 Ne s 2458 10 -0.550450 1 Ne dxx 13 -0.550450 1 Ne dyy 2459 15 -0.550450 1 Ne dzz 2460 2461 Vector 10 Occ=0.000000D+00 E= 2.724923D+00 2462 MO Center= 1.1D-16, -1.7D-17, 8.2D-17, r^2= 4.1D-01 2463 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2464 ----- ------------ --------------- ----- ------------ --------------- 2465 14 0.908704 1 Ne dyz 10 0.691750 1 Ne dxx 2466 13 -0.650127 1 Ne dyy 12 0.568458 1 Ne dxz 2467 11 0.212794 1 Ne dxy 2468 2469 Vector 11 Occ=0.000000D+00 E= 2.724923D+00 2470 MO Center= -4.4D-17, -1.3D-16, -6.9D-18, r^2= 4.1D-01 2471 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2472 ----- ------------ --------------- ----- ------------ --------------- 2473 11 1.096056 1 Ne dxy 12 -0.957417 1 Ne dxz 2474 14 0.766404 1 Ne dyz 15 0.274571 1 Ne dzz 2475 10 -0.268121 1 Ne dxx 2476 2477 Vector 12 Occ=0.000000D+00 E= 2.724923D+00 2478 MO Center= 8.0D-17, -2.4D-17, -9.9D-17, r^2= 4.1D-01 2479 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2480 ----- ------------ --------------- ----- ------------ --------------- 2481 12 1.001519 1 Ne dxz 14 0.910420 1 Ne dyz 2482 13 0.585855 1 Ne dyy 10 -0.475870 1 Ne dxx 2483 2484 Vector 13 Occ=0.000000D+00 E= 2.724923D+00 2485 MO Center= 1.9D-17, -2.6D-17, 1.4D-16, r^2= 4.1D-01 2486 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2487 ----- ------------ --------------- ----- ------------ --------------- 2488 15 0.948743 1 Ne dzz 12 0.495959 1 Ne dxz 2489 13 -0.483266 1 Ne dyy 10 -0.465478 1 Ne dxx 2490 14 -0.169361 1 Ne dyz 11 -0.157108 1 Ne dxy 2491 2492 Vector 14 Occ=0.000000D+00 E= 2.724923D+00 2493 MO Center= 1.4D-17, -8.2D-17, -2.0D-17, r^2= 4.1D-01 2494 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2495 ----- ------------ --------------- ----- ------------ --------------- 2496 11 1.313070 1 Ne dxy 14 -0.854011 1 Ne dyz 2497 12 0.714978 1 Ne dxz 2498 2499 Vector 15 Occ=0.000000D+00 E= 4.905964D+00 2500 MO Center= -3.8D-19, -3.6D-18, -1.2D-17, r^2= 5.6D-01 2501 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2502 ----- ------------ --------------- ----- ------------ --------------- 2503 3 2.643714 1 Ne s 10 -1.414771 1 Ne dxx 2504 13 -1.414771 1 Ne dyy 15 -1.414771 1 Ne dzz 2505 1 -0.439391 1 Ne s 2 0.397479 1 Ne s 2506 2507 2508 Parallel integral file used 4 records with 0 large values 2509 2510 ----------------------- 2511 Performance information 2512 ----------------------- 2513 2514 Timer overhead = 5.00D-07 seconds/call 2515 2516 Nr. of calls CPU time (s) Wall time (s) GFlops 2517 --------------- ------------------- ------------------------------ ------------------- 2518Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 2519dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.28E-4 2.30E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 2520dft: gues 1 1 1 2.10E-2 2.25E-2 2.30E-2 2.32E-2 2.32E-2 2.32E-2 2.32E-2 0.0 0.0 0.0 2521dft: xc 5 5 5 4.20E-2 4.30E-2 4.50E-2 4.51E-2 4.51E-2 4.51E-2 9.02E-3 0.0 0.0 0.0 2522dft:xcrho 30 42 50 3.00E-3 5.25E-3 9.00E-3 4.68E-3 5.16E-3 5.55E-3 1.11E-4 0.0 0.0 0.0 2523dft:tabcd 30 42 50 5.00E-3 6.50E-3 8.00E-3 6.41E-3 6.62E-3 6.90E-3 1.38E-4 0.0 0.0 0.0 2524dft:ebf 30 42 50 5.00E-3 7.75E-3 9.00E-3 6.46E-3 6.80E-3 7.12E-3 1.42E-4 0.0 0.0 0.0 2525dft:excf 30 42 50 2.00E-3 3.50E-3 6.00E-3 3.06E-3 3.41E-3 3.62E-3 7.25E-5 0.0 0.0 0.0 2526dft:diag 6 6 6 0.0 0.0 0.0 2.95E-4 2.96E-4 2.96E-4 4.93E-5 0.0 0.0 0.0 2527dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.74E-5 3.93E-5 7.87E-6 0.0 0.0 0.0 2528dft:bld12 5 5 5 2.00E-3 2.00E-3 2.00E-3 4.88E-4 4.89E-4 4.89E-4 9.79E-5 0.0 0.0 0.0 2529dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 1.70E-3 1.71E-3 1.71E-3 3.42E-4 0.0 0.0 0.0 2530dft:fockb 5 5 5 4.30E-2 4.47E-2 4.70E-2 4.56E-2 4.56E-2 4.56E-2 9.11E-3 0.0 0.0 0.0 2531dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.00E-3 1.04E-3 1.06E-3 2.57E-5 0.0 0.0 0.0 2532dft:scfen 1 1 1 0.0 1.75E-3 3.00E-3 2.48E-3 2.48E-3 2.48E-3 2.48E-3 0.0 0.0 0.0 2533dft:scf 1 1 1 7.00E-2 7.20E-2 7.60E-2 7.59E-2 7.59E-2 7.59E-2 7.59E-2 0.0 0.0 0.0 2534dft:total 1 1 1 8.20E-2 8.40E-2 8.80E-2 8.90E-2 8.90E-2 8.91E-2 8.91E-2 0.0 0.0 0.0 2535 2536 The average no. of pstat calls per process was 2.49D+02 2537 with a timing overhead of 1.24D-04s 2538 2539 2540 Task times cpu: 0.1s wall: 0.1s 2541 2542 2543 NWChem Input Module 2544 ------------------- 2545 2546 2547 2548 NWChem DFT Module 2549 ----------------- 2550 2551 2552 2553 2554 Summary of "ao basis" -> "ao basis" (cartesian) 2555 ------------------------------------------------------------------------------ 2556 Tag Description Shells Functions and Types 2557 ---------------- ------------------------------ ------ --------------------- 2558 Ne user specified 6 15 3s2p1d 2559 2560 2561 Caching 1-el integrals 2562 2563 General Information 2564 ------------------- 2565 SCF calculation type: DFT 2566 Wavefunction type: closed shell. 2567 No. of atoms : 1 2568 No. of electrons : 10 2569 Alpha electrons : 5 2570 Beta electrons : 5 2571 Charge : 0 2572 Spin multiplicity: 1 2573 Use of symmetry is: off; symmetry adaption is: off 2574 Maximum number of iterations: 30 2575 AO basis - number of functions: 15 2576 number of shells: 6 2577 Convergence on energy requested: 1.00D-06 2578 Convergence on density requested: 1.00D-05 2579 Convergence on gradient requested: 5.00D-04 2580 2581 XC Information 2582 -------------- 2583 Slater Exchange Functional 1.000 local 2584 VWN V Correlation Functional 1.000 local 2585 2586 Grid Information 2587 ---------------- 2588 Grid used for XC integration: medium 2589 Radial quadrature: Mura-Knowles 2590 Angular quadrature: Lebedev. 2591 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 2592 --- ---------- --------- --------- --------- 2593 Ne 0.50 49 3.0 434 2594 Grid pruning is: on 2595 Number of quadrature shells: 49 2596 Spatial weights used: Erf1 2597 2598 Convergence Information 2599 ----------------------- 2600 Convergence aids based upon iterative change in 2601 total energy or number of iterations. 2602 Levelshifting, if invoked, occurs when the 2603 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2604 DIIS, if invoked, will attempt to extrapolate 2605 using up to (NFOCK): 10 stored Fock matrices. 2606 2607 Damping( 0%) Levelshifting(0.5) DIIS 2608 --------------- ------------------- --------------- 2609 dE on: start ASAP start 2610 dE off: 2 iters 30 iters 30 iters 2611 2612 2613 Screening Tolerance Information 2614 ------------------------------- 2615 Density screening/tol_rho: 1.00D-10 2616 AO Gaussian exp screening on grid/accAOfunc: 14 2617 CD Gaussian exp screening on grid/accCDfunc: 20 2618 XC Gaussian exp screening on grid/accXCfunc: 20 2619 Schwarz screening/accCoul: 1.00D-08 2620 2621 ================================== 2622 === Current Density Functional === 2623 ================================== 2624 2625 1.00000000 MPW91 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem.A 109, 5656 (2005) doi:10.1021/jp050536c) 2626 2627 Superposition of Atomic Density Guess 2628 ------------------------------------- 2629 2630 Sum of atomic energies: -128.50462544 2631 2632 Non-variational initial energy 2633 ------------------------------ 2634 2635 Total energy = -128.504625 2636 1-e energy = -182.542959 2637 2-e energy = 54.038334 2638 HOMO = -0.852610 2639 LUMO = 1.078259 2640 2641 Time after variat. SCF: 0.5 2642 Time prior to 1st pass: 0.5 2643 2644 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 2645 2646 2647 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 2648 Record size in doubles = 65536 No. of integs per rec = 43688 2649 Max. records in memory = 2 Max. records in file = 47499998 2650 No. of bits per label = 8 No. of bits per value = 64 2651 2652 2653File balance: exchanges= 0 moved= 0 time= 0.0 2654 2655 2656 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 2657 Record size in doubles = 12289 No. of grid_pts per rec = 3070 2658 Max. records in memory = 3 Max. recs in file = 253312716 2659 2660 2661 Memory utilization after 1st SCF pass: 2662 Heap Space remaining (MW): 12.94 12937919 2663 Stack Space remaining (MW): 13.11 13107024 2664 2665 convergence iter energy DeltaE RMS-Dens Diis-err time 2666 ---------------- ----- ----------------- --------- --------- --------- ------ 2667 d= 0,ls=0.0,diis 1 -128.5535886279 -1.29D+02 1.02D-02 9.08D-02 0.5 2668 d= 0,ls=0.0,diis 2 -128.5537213563 -1.33D-04 6.64D-03 2.72D-02 0.5 2669 d= 0,ls=0.0,diis 3 -128.5548837729 -1.16D-03 2.58D-03 1.06D-02 0.5 2670 d= 0,ls=0.0,diis 4 -128.5556448542 -7.61D-04 7.64D-06 1.10D-07 0.5 2671 d= 0,ls=0.0,diis 5 -128.5556448617 -7.54D-09 2.33D-07 8.53D-11 0.5 2672 2673 2674 Total DFT energy = -128.555644861708 2675 One electron energy = -182.270042526731 2676 Coulomb energy = 65.784836206654 2677 Exchange-Corr. energy = -12.070438541631 2678 Nuclear repulsion energy = 0.000000000000 2679 2680 Numeric. integr. density = 9.999999365966 2681 2682 Total iterative time = 0.0s 2683 2684 2685 2686 DFT Final Molecular Orbital Analysis 2687 ------------------------------------ 2688 2689 Vector 1 Occ=2.000000D+00 E=-3.049699D+01 2690 MO Center= 3.6D-18, 3.9D-18, 7.8D-19, r^2= 9.5D-03 2691 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2692 ----- ------------ --------------- ----- ------------ --------------- 2693 1 0.999143 1 Ne s 2694 2695 Vector 2 Occ=2.000000D+00 E=-1.280509D+00 2696 MO Center= 3.8D-17, -5.1D-17, -1.6D-17, r^2= 2.8D-01 2697 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2698 ----- ------------ --------------- ----- ------------ --------------- 2699 2 0.564467 1 Ne s 3 0.532919 1 Ne s 2700 1 -0.259965 1 Ne s 2701 2702 Vector 3 Occ=2.000000D+00 E=-4.438027D-01 2703 MO Center= -9.1D-18, -5.0D-17, -2.7D-17, r^2= 3.6D-01 2704 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2705 ----- ------------ --------------- ----- ------------ --------------- 2706 6 0.767550 1 Ne pz 9 0.319991 1 Ne pz 2707 4 0.215438 1 Ne px 2708 2709 Vector 4 Occ=2.000000D+00 E=-4.438027D-01 2710 MO Center= 1.5D-17, 2.1D-17, 3.4D-17, r^2= 3.6D-01 2711 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2712 ----- ------------ --------------- ----- ------------ --------------- 2713 5 0.559241 1 Ne py 4 0.534181 1 Ne px 2714 8 0.233147 1 Ne py 7 0.222699 1 Ne px 2715 6 -0.210742 1 Ne pz 2716 2717 Vector 5 Occ=2.000000D+00 E=-4.438027D-01 2718 MO Center= -4.5D-17, 3.4D-17, 3.8D-17, r^2= 3.6D-01 2719 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2720 ----- ------------ --------------- ----- ------------ --------------- 2721 5 -0.568152 1 Ne py 4 0.557449 1 Ne px 2722 8 -0.236862 1 Ne py 7 0.232400 1 Ne px 2723 2724 Vector 6 Occ=0.000000D+00 E= 8.057028D-01 2725 MO Center= 1.0D-16, -1.5D-17, -3.7D-17, r^2= 1.1D+00 2726 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2727 ----- ------------ --------------- ----- ------------ --------------- 2728 7 0.955873 1 Ne px 4 -0.702684 1 Ne px 2729 9 -0.485100 1 Ne pz 6 0.356608 1 Ne pz 2730 2731 Vector 7 Occ=0.000000D+00 E= 8.057028D-01 2732 MO Center= 5.2D-16, 1.0D-15, 8.9D-16, r^2= 1.1D+00 2733 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2734 ----- ------------ --------------- ----- ------------ --------------- 2735 8 0.760624 1 Ne py 9 0.650397 1 Ne pz 2736 5 -0.559152 1 Ne py 6 -0.478121 1 Ne pz 2737 7 0.391733 1 Ne px 4 -0.287972 1 Ne px 2738 2739 Vector 8 Occ=0.000000D+00 E= 8.057028D-01 2740 MO Center= 2.3D-16, -4.2D-16, 4.1D-16, r^2= 1.1D+00 2741 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2742 ----- ------------ --------------- ----- ------------ --------------- 2743 8 0.755292 1 Ne py 9 -0.704756 1 Ne pz 2744 5 -0.555232 1 Ne py 6 0.518082 1 Ne pz 2745 7 -0.296432 1 Ne px 4 0.217914 1 Ne px 2746 2747 Vector 9 Occ=0.000000D+00 E= 1.079375D+00 2748 MO Center= -7.2D-16, -5.3D-16, -1.0D-15, r^2= 9.2D-01 2749 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2750 ----- ------------ --------------- ----- ------------ --------------- 2751 3 2.615581 1 Ne s 2 -1.480731 1 Ne s 2752 10 -0.543694 1 Ne dxx 13 -0.543694 1 Ne dyy 2753 15 -0.543694 1 Ne dzz 2754 2755 Vector 10 Occ=0.000000D+00 E= 2.642329D+00 2756 MO Center= 1.7D-17, 8.2D-17, -3.4D-17, r^2= 4.1D-01 2757 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2758 ----- ------------ --------------- ----- ------------ --------------- 2759 14 1.177870 1 Ne dyz 10 0.577210 1 Ne dxx 2760 13 -0.553653 1 Ne dyy 11 0.472594 1 Ne dxy 2761 12 -0.329789 1 Ne dxz 2762 2763 Vector 11 Occ=0.000000D+00 E= 2.642329D+00 2764 MO Center= -4.6D-17, 1.0D-16, 6.0D-17, r^2= 4.1D-01 2765 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2766 ----- ------------ --------------- ----- ------------ --------------- 2767 14 1.189696 1 Ne dyz 13 0.612192 1 Ne dyy 2768 10 -0.567038 1 Ne dxx 12 0.411318 1 Ne dxz 2769 2770 Vector 12 Occ=0.000000D+00 E= 2.642329D+00 2771 MO Center= -2.2D-16, 7.6D-17, -1.1D-16, r^2= 4.1D-01 2772 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2773 ----- ------------ --------------- ----- ------------ --------------- 2774 12 1.338298 1 Ne dxz 11 -0.909536 1 Ne dxy 2775 10 0.328811 1 Ne dxx 13 -0.236279 1 Ne dyy 2776 14 0.191548 1 Ne dyz 2777 2778 Vector 13 Occ=0.000000D+00 E= 2.642329D+00 2779 MO Center= -2.0D-17, 7.2D-17, 6.0D-17, r^2= 4.1D-01 2780 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2781 ----- ------------ --------------- ----- ------------ --------------- 2782 15 0.975347 1 Ne dzz 13 -0.510356 1 Ne dyy 2783 10 -0.464991 1 Ne dxx 12 0.318950 1 Ne dxz 2784 11 0.204487 1 Ne dxy 2785 2786 Vector 14 Occ=0.000000D+00 E= 2.642329D+00 2787 MO Center= 4.8D-18, 3.2D-17, 2.0D-17, r^2= 4.1D-01 2788 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2789 ----- ------------ --------------- ----- ------------ --------------- 2790 11 1.374352 1 Ne dxy 12 0.910652 1 Ne dxz 2791 14 -0.400076 1 Ne dyz 15 -0.193759 1 Ne dzz 2792 2793 Vector 15 Occ=0.000000D+00 E= 4.776865D+00 2794 MO Center= -1.5D-17, -9.2D-18, -1.5D-17, r^2= 5.6D-01 2795 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2796 ----- ------------ --------------- ----- ------------ --------------- 2797 3 2.655257 1 Ne s 10 -1.417388 1 Ne dxx 2798 13 -1.417388 1 Ne dyy 15 -1.417388 1 Ne dzz 2799 1 -0.439525 1 Ne s 2 0.389355 1 Ne s 2800 2801 2802 Parallel integral file used 4 records with 0 large values 2803 2804 ----------------------- 2805 Performance information 2806 ----------------------- 2807 2808 Timer overhead = 4.00D-07 seconds/call 2809 2810 Nr. of calls CPU time (s) Wall time (s) GFlops 2811 --------------- ------------------- ------------------------------ ------------------- 2812Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 2813dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.25E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 2814dft: gues 1 1 1 2.00E-2 2.20E-2 2.30E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 2815dft: xc 5 5 5 4.30E-2 4.57E-2 4.80E-2 4.75E-2 4.75E-2 4.75E-2 9.49E-3 0.0 0.0 0.0 2816dft:xcrho 30 42 60 3.00E-3 5.25E-3 7.00E-3 4.62E-3 5.14E-3 5.70E-3 9.49E-5 0.0 0.0 0.0 2817dft:tabcd 30 42 60 5.00E-3 6.50E-3 8.00E-3 6.10E-3 6.65E-3 7.29E-3 1.22E-4 0.0 0.0 0.0 2818dft:ebf 30 42 60 3.00E-3 4.75E-3 7.00E-3 6.18E-3 6.64E-3 7.30E-3 1.22E-4 0.0 0.0 0.0 2819dft:excf 30 42 60 4.00E-3 5.25E-3 8.00E-3 4.53E-3 4.92E-3 5.53E-3 9.22E-5 0.0 0.0 0.0 2820dft:diag 6 6 6 0.0 0.0 0.0 2.92E-4 2.93E-4 2.95E-4 4.92E-5 0.0 0.0 0.0 2821dft:vcoul 5 5 5 0.0 0.0 0.0 3.55E-5 3.74E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 2822dft:bld12 5 5 5 0.0 0.0 0.0 4.79E-4 4.79E-4 4.79E-4 9.58E-5 0.0 0.0 0.0 2823dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.71E-3 1.71E-3 1.71E-3 3.42E-4 0.0 0.0 0.0 2824dft:fockb 5 5 5 4.30E-2 4.57E-2 4.80E-2 4.79E-2 4.79E-2 4.79E-2 9.58E-3 0.0 0.0 0.0 2825dft:dgemm 41 41 41 0.0 0.0 0.0 1.00E-3 1.04E-3 1.05E-3 2.57E-5 0.0 0.0 0.0 2826dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.51E-3 2.51E-3 2.51E-3 2.51E-3 0.0 0.0 0.0 2827dft:scf 1 1 1 7.00E-2 7.27E-2 7.80E-2 7.85E-2 7.85E-2 7.85E-2 7.85E-2 0.0 0.0 0.0 2828dft:total 1 1 1 8.20E-2 8.45E-2 9.00E-2 9.15E-2 9.15E-2 9.15E-2 9.15E-2 0.0 0.0 0.0 2829 2830 The average no. of pstat calls per process was 2.49D+02 2831 with a timing overhead of 9.96D-05s 2832 2833 2834 Task times cpu: 0.1s wall: 0.1s 2835 2836 2837 NWChem Input Module 2838 ------------------- 2839 2840 2841 2842 NWChem DFT Module 2843 ----------------- 2844 2845 2846 2847 2848 Summary of "ao basis" -> "ao basis" (cartesian) 2849 ------------------------------------------------------------------------------ 2850 Tag Description Shells Functions and Types 2851 ---------------- ------------------------------ ------ --------------------- 2852 Ne user specified 6 15 3s2p1d 2853 2854 2855 Caching 1-el integrals 2856 2857 General Information 2858 ------------------- 2859 SCF calculation type: DFT 2860 Wavefunction type: closed shell. 2861 No. of atoms : 1 2862 No. of electrons : 10 2863 Alpha electrons : 5 2864 Beta electrons : 5 2865 Charge : 0 2866 Spin multiplicity: 1 2867 Use of symmetry is: off; symmetry adaption is: off 2868 Maximum number of iterations: 30 2869 AO basis - number of functions: 15 2870 number of shells: 6 2871 Convergence on energy requested: 1.00D-06 2872 Convergence on density requested: 1.00D-05 2873 Convergence on gradient requested: 5.00D-04 2874 2875 XC Information 2876 -------------- 2877 Slater Exchange Functional 1.000 local 2878 VWN V Correlation Functional 1.000 local 2879 2880 Grid Information 2881 ---------------- 2882 Grid used for XC integration: medium 2883 Radial quadrature: Mura-Knowles 2884 Angular quadrature: Lebedev. 2885 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 2886 --- ---------- --------- --------- --------- 2887 Ne 0.50 49 3.0 434 2888 Grid pruning is: on 2889 Number of quadrature shells: 49 2890 Spatial weights used: Erf1 2891 2892 Convergence Information 2893 ----------------------- 2894 Convergence aids based upon iterative change in 2895 total energy or number of iterations. 2896 Levelshifting, if invoked, occurs when the 2897 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2898 DIIS, if invoked, will attempt to extrapolate 2899 using up to (NFOCK): 10 stored Fock matrices. 2900 2901 Damping( 0%) Levelshifting(0.5) DIIS 2902 --------------- ------------------- --------------- 2903 dE on: start ASAP start 2904 dE off: 2 iters 30 iters 30 iters 2905 2906 2907 Screening Tolerance Information 2908 ------------------------------- 2909 Density screening/tol_rho: 1.00D-10 2910 AO Gaussian exp screening on grid/accAOfunc: 14 2911 CD Gaussian exp screening on grid/accCDfunc: 20 2912 XC Gaussian exp screening on grid/accXCfunc: 20 2913 Schwarz screening/accCoul: 1.00D-08 2914 2915 ================================== 2916 === Current Density Functional === 2917 ================================== 2918 2919 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) 2920 2921 Superposition of Atomic Density Guess 2922 ------------------------------------- 2923 2924 Sum of atomic energies: -128.50462544 2925 2926 Non-variational initial energy 2927 ------------------------------ 2928 2929 Total energy = -128.504625 2930 1-e energy = -182.542959 2931 2-e energy = 54.038334 2932 HOMO = -0.852610 2933 LUMO = 1.078259 2934 2935 Time after variat. SCF: 0.6 2936 Time prior to 1st pass: 0.6 2937 2938 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 2939 2940 2941 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 2942 Record size in doubles = 65536 No. of integs per rec = 43688 2943 Max. records in memory = 2 Max. records in file = 47499998 2944 No. of bits per label = 8 No. of bits per value = 64 2945 2946 2947File balance: exchanges= 0 moved= 0 time= 0.0 2948 2949 2950 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 2951 Record size in doubles = 12289 No. of grid_pts per rec = 3070 2952 Max. records in memory = 3 Max. recs in file = 253312716 2953 2954 2955 Memory utilization after 1st SCF pass: 2956 Heap Space remaining (MW): 12.94 12937919 2957 Stack Space remaining (MW): 13.11 13107024 2958 2959 convergence iter energy DeltaE RMS-Dens Diis-err time 2960 ---------------- ----- ----------------- --------- --------- --------- ------ 2961 d= 0,ls=0.0,diis 1 -128.5374965987 -1.29D+02 4.94D-03 5.74D-02 0.6 2962 d= 0,ls=0.0,diis 2 -128.5377330561 -2.36D-04 3.96D-03 7.51D-03 0.6 2963 d= 0,ls=0.0,diis 3 -128.5378974584 -1.64D-04 1.81D-03 5.12D-03 0.6 2964 d= 0,ls=0.0,diis 4 -128.5382697837 -3.72D-04 6.54D-06 6.26D-08 0.6 2965 d= 0,ls=0.0,diis 5 -128.5382697885 -4.72D-09 1.40D-08 5.22D-13 0.6 2966 2967 2968 Total DFT energy = -128.538269788461 2969 One electron energy = -182.394315475251 2970 Coulomb energy = 65.927544921499 2971 Exchange-Corr. energy = -12.071499234709 2972 Nuclear repulsion energy = 0.000000000000 2973 2974 Numeric. integr. density = 9.999999376862 2975 2976 Total iterative time = 0.0s 2977 2978 2979 2980 DFT Final Molecular Orbital Analysis 2981 ------------------------------------ 2982 2983 Vector 1 Occ=2.000000D+00 E=-3.044629D+01 2984 MO Center= -2.3D-18, 1.4D-18, -2.4D-18, r^2= 9.5D-03 2985 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2986 ----- ------------ --------------- ----- ------------ --------------- 2987 1 0.999343 1 Ne s 2988 2989 Vector 2 Occ=2.000000D+00 E=-1.294502D+00 2990 MO Center= 5.5D-17, -4.1D-18, -5.5D-19, r^2= 2.7D-01 2991 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2992 ----- ------------ --------------- ----- ------------ --------------- 2993 2 0.572164 1 Ne s 3 0.511604 1 Ne s 2994 1 -0.258800 1 Ne s 2995 2996 Vector 3 Occ=2.000000D+00 E=-4.429215D-01 2997 MO Center= 1.1D-17, -1.9D-17, 1.3D-17, r^2= 3.5D-01 2998 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2999 ----- ------------ --------------- ----- ------------ --------------- 3000 6 0.613296 1 Ne pz 5 -0.420393 1 Ne py 3001 4 0.304993 1 Ne px 9 0.252830 1 Ne pz 3002 8 -0.173306 1 Ne py 3003 3004 Vector 4 Occ=2.000000D+00 E=-4.429215D-01 3005 MO Center= -2.1D-18, -2.7D-17, 5.1D-17, r^2= 3.5D-01 3006 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3007 ----- ------------ --------------- ----- ------------ --------------- 3008 4 0.707510 1 Ne px 5 0.367950 1 Ne py 3009 7 0.291669 1 Ne px 8 0.151687 1 Ne py 3010 3011 Vector 5 Occ=2.000000D+00 E=-4.429215D-01 3012 MO Center= -8.0D-18, 2.1D-17, -2.1D-17, r^2= 3.5D-01 3013 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3014 ----- ------------ --------------- ----- ------------ --------------- 3015 5 0.577725 1 Ne py 6 0.509731 1 Ne pz 3016 8 0.238166 1 Ne py 4 -0.228676 1 Ne px 3017 9 0.210135 1 Ne pz 3018 3019 Vector 6 Occ=0.000000D+00 E= 8.298181D-01 3020 MO Center= 9.0D-17, 3.6D-16, -4.7D-16, r^2= 1.1D+00 3021 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3022 ----- ------------ --------------- ----- ------------ --------------- 3023 9 0.871025 1 Ne pz 6 -0.638053 1 Ne pz 3024 8 -0.604383 1 Ne py 5 0.442729 1 Ne py 3025 7 -0.181551 1 Ne px 3026 3027 Vector 7 Occ=0.000000D+00 E= 8.298181D-01 3028 MO Center= 5.9D-17, -8.2D-17, -3.5D-17, r^2= 1.1D+00 3029 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3030 ----- ------------ --------------- ----- ------------ --------------- 3031 8 0.874030 1 Ne py 5 -0.640254 1 Ne py 3032 9 0.540150 1 Ne pz 6 -0.395677 1 Ne pz 3033 7 -0.318172 1 Ne px 4 0.233070 1 Ne px 3034 3035 Vector 8 Occ=0.000000D+00 E= 8.298181D-01 3036 MO Center= -5.0D-16, -1.0D-16, -1.3D-16, r^2= 1.1D+00 3037 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3038 ----- ------------ --------------- ----- ------------ --------------- 3039 7 1.011301 1 Ne px 4 -0.740809 1 Ne px 3040 9 0.326309 1 Ne pz 6 -0.239031 1 Ne pz 3041 8 0.166483 1 Ne py 3042 3043 Vector 9 Occ=0.000000D+00 E= 1.102375D+00 3044 MO Center= 4.0D-16, -1.4D-16, 5.5D-16, r^2= 9.2D-01 3045 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3046 ----- ------------ --------------- ----- ------------ --------------- 3047 3 2.611528 1 Ne s 2 -1.478466 1 Ne s 3048 10 -0.539902 1 Ne dxx 13 -0.539902 1 Ne dyy 3049 15 -0.539902 1 Ne dzz 3050 3051 Vector 10 Occ=0.000000D+00 E= 2.627709D+00 3052 MO Center= 9.3D-17, -5.5D-17, -3.7D-17, r^2= 4.1D-01 3053 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3054 ----- ------------ --------------- ----- ------------ --------------- 3055 14 1.283479 1 Ne dyz 10 -0.654611 1 Ne dxx 3056 13 0.363769 1 Ne dyy 15 0.290842 1 Ne dzz 3057 11 -0.239084 1 Ne dxy 3058 3059 Vector 11 Occ=0.000000D+00 E= 2.627709D+00 3060 MO Center= 3.4D-17, -5.9D-17, 4.1D-17, r^2= 4.1D-01 3061 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3062 ----- ------------ --------------- ----- ------------ --------------- 3063 14 1.051135 1 Ne dyz 13 -0.691773 1 Ne dyy 3064 10 0.610898 1 Ne dxx 11 0.413733 1 Ne dxy 3065 3066 Vector 12 Occ=0.000000D+00 E= 2.627709D+00 3067 MO Center= -7.6D-17, 9.5D-18, -5.4D-17, r^2= 4.1D-01 3068 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3069 ----- ------------ --------------- ----- ------------ --------------- 3070 12 1.637043 1 Ne dxz 11 -0.405218 1 Ne dxy 3071 14 0.213827 1 Ne dyz 15 -0.183068 1 Ne dzz 3072 3073 Vector 13 Occ=0.000000D+00 E= 2.627709D+00 3074 MO Center= -1.0D-16, -7.8D-17, -3.1D-17, r^2= 4.1D-01 3075 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3076 ----- ------------ --------------- ----- ------------ --------------- 3077 11 1.596720 1 Ne dxy 12 0.471599 1 Ne dxz 3078 10 -0.269670 1 Ne dxx 13 0.153574 1 Ne dyy 3079 3080 Vector 14 Occ=0.000000D+00 E= 2.627709D+00 3081 MO Center= 8.8D-17, 1.5D-16, -2.6D-16, r^2= 4.1D-01 3082 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3083 ----- ------------ --------------- ----- ------------ --------------- 3084 15 0.928374 1 Ne dzz 13 -0.603103 1 Ne dyy 3085 14 -0.439959 1 Ne dyz 10 -0.325271 1 Ne dxx 3086 12 0.292686 1 Ne dxz 11 -0.240723 1 Ne dxy 3087 3088 Vector 15 Occ=0.000000D+00 E= 4.783618D+00 3089 MO Center= 9.0D-18, -1.3D-17, 1.2D-17, r^2= 5.6D-01 3090 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3091 ----- ------------ --------------- ----- ------------ --------------- 3092 3 2.663425 1 Ne s 10 -1.418825 1 Ne dxx 3093 13 -1.418825 1 Ne dyy 15 -1.418825 1 Ne dzz 3094 1 -0.439766 1 Ne s 2 0.386725 1 Ne s 3095 3096 3097 Parallel integral file used 4 records with 0 large values 3098 3099 ----------------------- 3100 Performance information 3101 ----------------------- 3102 3103 Timer overhead = 4.00D-07 seconds/call 3104 3105 Nr. of calls CPU time (s) Wall time (s) GFlops 3106 --------------- ------------------- ------------------------------ ------------------- 3107Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 3108dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.23E-4 2.24E-4 4.49E-5 0.0 0.0 0.0 3109dft: gues 1 1 1 2.10E-2 2.22E-2 2.30E-2 2.36E-2 2.36E-2 2.36E-2 2.36E-2 0.0 0.0 0.0 3110dft: xc 5 5 5 4.40E-2 4.45E-2 4.50E-2 4.59E-2 4.59E-2 4.59E-2 9.19E-3 0.0 0.0 0.0 3111dft:xcrho 35 42 55 3.00E-3 4.00E-3 5.00E-3 4.89E-3 5.17E-3 5.35E-3 9.73E-5 0.0 0.0 0.0 3112dft:tabcd 35 42 55 6.00E-3 7.25E-3 8.00E-3 6.11E-3 6.60E-3 7.15E-3 1.30E-4 0.0 0.0 0.0 3113dft:ebf 35 42 55 7.00E-3 8.25E-3 1.00E-2 6.18E-3 6.75E-3 7.72E-3 1.40E-4 0.0 0.0 0.0 3114dft:excf 35 42 55 3.00E-3 4.00E-3 5.00E-3 3.75E-3 3.95E-3 4.19E-3 7.62E-5 0.0 0.0 0.0 3115dft:diag 6 6 6 0.0 7.50E-4 1.00E-3 2.99E-4 3.00E-4 3.01E-4 5.02E-5 0.0 0.0 0.0 3116dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.64E-5 3.72E-5 7.44E-6 0.0 0.0 0.0 3117dft:bld12 5 5 5 0.0 0.0 0.0 4.75E-4 4.76E-4 4.77E-4 9.54E-5 0.0 0.0 0.0 3118dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 1.71E-3 1.72E-3 1.72E-3 3.43E-4 0.0 0.0 0.0 3119dft:fockb 5 5 5 4.40E-2 4.45E-2 4.50E-2 4.64E-2 4.64E-2 4.64E-2 9.28E-3 0.0 0.0 0.0 3120dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.01E-3 1.05E-3 1.06E-3 2.59E-5 0.0 0.0 0.0 3121dft:scfen 1 1 1 9.99E-4 2.25E-3 3.00E-3 2.52E-3 2.52E-3 2.52E-3 2.52E-3 0.0 0.0 0.0 3122dft:scf 1 1 1 7.40E-2 7.47E-2 7.60E-2 7.71E-2 7.71E-2 7.71E-2 7.71E-2 0.0 0.0 0.0 3123dft:total 1 1 1 8.50E-2 8.67E-2 8.80E-2 9.02E-2 9.02E-2 9.02E-2 9.02E-2 0.0 0.0 0.0 3124 3125 The average no. of pstat calls per process was 2.49D+02 3126 with a timing overhead of 9.96D-05s 3127 3128 3129 Task times cpu: 0.1s wall: 0.1s 3130 3131 3132 NWChem Input Module 3133 ------------------- 3134 3135 3136 3137 NWChem DFT Module 3138 ----------------- 3139 3140 3141 3142 3143 Summary of "ao basis" -> "ao basis" (cartesian) 3144 ------------------------------------------------------------------------------ 3145 Tag Description Shells Functions and Types 3146 ---------------- ------------------------------ ------ --------------------- 3147 Ne user specified 6 15 3s2p1d 3148 3149 3150 Caching 1-el integrals 3151 3152 General Information 3153 ------------------- 3154 SCF calculation type: DFT 3155 Wavefunction type: closed shell. 3156 No. of atoms : 1 3157 No. of electrons : 10 3158 Alpha electrons : 5 3159 Beta electrons : 5 3160 Charge : 0 3161 Spin multiplicity: 1 3162 Use of symmetry is: off; symmetry adaption is: off 3163 Maximum number of iterations: 30 3164 AO basis - number of functions: 15 3165 number of shells: 6 3166 Convergence on energy requested: 1.00D-06 3167 Convergence on density requested: 1.00D-05 3168 Convergence on gradient requested: 5.00D-04 3169 3170 XC Information 3171 -------------- 3172 Slater Exchange Functional 1.000 local 3173 VWN V Correlation Functional 1.000 local 3174 3175 Grid Information 3176 ---------------- 3177 Grid used for XC integration: medium 3178 Radial quadrature: Mura-Knowles 3179 Angular quadrature: Lebedev. 3180 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 3181 --- ---------- --------- --------- --------- 3182 Ne 0.50 49 3.0 434 3183 Grid pruning is: on 3184 Number of quadrature shells: 49 3185 Spatial weights used: Erf1 3186 3187 Convergence Information 3188 ----------------------- 3189 Convergence aids based upon iterative change in 3190 total energy or number of iterations. 3191 Levelshifting, if invoked, occurs when the 3192 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 3193 DIIS, if invoked, will attempt to extrapolate 3194 using up to (NFOCK): 10 stored Fock matrices. 3195 3196 Damping( 0%) Levelshifting(0.5) DIIS 3197 --------------- ------------------- --------------- 3198 dE on: start ASAP start 3199 dE off: 2 iters 30 iters 30 iters 3200 3201 3202 Screening Tolerance Information 3203 ------------------------------- 3204 Density screening/tol_rho: 1.00D-10 3205 AO Gaussian exp screening on grid/accAOfunc: 14 3206 CD Gaussian exp screening on grid/accCDfunc: 20 3207 XC Gaussian exp screening on grid/accXCfunc: 20 3208 Schwarz screening/accCoul: 1.00D-08 3209 3210 ================================== 3211 === Current Density Functional === 3212 ================================== 3213 3214 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) 3215 3216 Superposition of Atomic Density Guess 3217 ------------------------------------- 3218 3219 Sum of atomic energies: -128.50462544 3220 3221 Non-variational initial energy 3222 ------------------------------ 3223 3224 Total energy = -128.504625 3225 1-e energy = -182.542959 3226 2-e energy = 54.038334 3227 HOMO = -0.852610 3228 LUMO = 1.078259 3229 3230 Time after variat. SCF: 0.6 3231 Time prior to 1st pass: 0.6 3232 3233 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 3234 3235 3236 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 3237 Record size in doubles = 65536 No. of integs per rec = 43688 3238 Max. records in memory = 2 Max. records in file = 47499998 3239 No. of bits per label = 8 No. of bits per value = 64 3240 3241 3242File balance: exchanges= 0 moved= 0 time= 0.0 3243 3244 3245 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 3246 Record size in doubles = 12289 No. of grid_pts per rec = 3070 3247 Max. records in memory = 3 Max. recs in file = 253312716 3248 3249 3250 Memory utilization after 1st SCF pass: 3251 Heap Space remaining (MW): 12.94 12937919 3252 Stack Space remaining (MW): 13.11 13107024 3253 3254 convergence iter energy DeltaE RMS-Dens Diis-err time 3255 ---------------- ----- ----------------- --------- --------- --------- ------ 3256 d= 0,ls=0.0,diis 1 -128.5326706678 -1.29D+02 1.04D-02 9.41D-02 0.7 3257 d= 0,ls=0.0,diis 2 -128.5327396830 -6.90D-05 6.84D-03 2.91D-02 0.7 3258 d= 0,ls=0.0,diis 3 -128.5339957408 -1.26D-03 2.65D-03 1.12D-02 0.7 3259 d= 0,ls=0.0,diis 4 -128.5347979663 -8.02D-04 8.89D-06 1.37D-07 0.7 3260 d= 0,ls=0.0,diis 5 -128.5347979759 -9.61D-09 6.35D-08 5.05D-12 0.7 3261 3262 3263 Total DFT energy = -128.534797975888 3264 One electron energy = -182.263100346744 3265 Coulomb energy = 65.776848967999 3266 Exchange-Corr. energy = -12.048546597144 3267 Nuclear repulsion energy = 0.000000000000 3268 3269 Numeric. integr. density = 9.999999365088 3270 3271 Total iterative time = 0.0s 3272 3273 3274 3275 DFT Final Molecular Orbital Analysis 3276 ------------------------------------ 3277 3278 Vector 1 Occ=2.000000D+00 E=-3.049415D+01 3279 MO Center= 3.4D-18, 2.9D-18, 2.3D-19, r^2= 9.5D-03 3280 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3281 ----- ------------ --------------- ----- ------------ --------------- 3282 1 0.999112 1 Ne s 3283 3284 Vector 2 Occ=2.000000D+00 E=-1.280217D+00 3285 MO Center= 3.2D-17, -5.2D-17, -6.0D-17, r^2= 2.8D-01 3286 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3287 ----- ------------ --------------- ----- ------------ --------------- 3288 2 0.564551 1 Ne s 3 0.532888 1 Ne s 3289 1 -0.260019 1 Ne s 3290 3291 Vector 3 Occ=2.000000D+00 E=-4.441445D-01 3292 MO Center= 7.2D-18, 4.8D-18, 1.3D-17, r^2= 3.6D-01 3293 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3294 ----- ------------ --------------- ----- ------------ --------------- 3295 4 0.636773 1 Ne px 6 0.405598 1 Ne pz 3296 5 0.268792 1 Ne py 7 0.265711 1 Ne px 3297 9 0.169247 1 Ne pz 3298 3299 Vector 4 Occ=2.000000D+00 E=-4.441445D-01 3300 MO Center= -3.8D-17, 2.3D-17, -5.9D-17, r^2= 3.6D-01 3301 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3302 ----- ------------ --------------- ----- ------------ --------------- 3303 5 0.688274 1 Ne py 6 -0.409430 1 Ne pz 3304 8 0.287201 1 Ne py 9 -0.170846 1 Ne pz 3305 3306 Vector 5 Occ=2.000000D+00 E=-4.441445D-01 3307 MO Center= -4.7D-17, 5.9D-17, 4.7D-17, r^2= 3.6D-01 3308 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3309 ----- ------------ --------------- ----- ------------ --------------- 3310 6 0.556862 1 Ne pz 4 -0.485669 1 Ne px 3311 5 0.310271 1 Ne py 9 0.232366 1 Ne pz 3312 7 -0.202659 1 Ne px 3313 3314 Vector 6 Occ=0.000000D+00 E= 8.032307D-01 3315 MO Center= -3.5D-16, -4.8D-16, -1.7D-16, r^2= 1.1D+00 3316 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3317 ----- ------------ --------------- ----- ------------ --------------- 3318 8 0.848880 1 Ne py 5 -0.624210 1 Ne py 3319 7 0.595833 1 Ne px 4 -0.438136 1 Ne px 3320 9 0.281514 1 Ne pz 6 -0.207007 1 Ne pz 3321 3322 Vector 7 Occ=0.000000D+00 E= 8.032307D-01 3323 MO Center= -6.3D-17, 1.4D-17, 1.7D-17, r^2= 1.1D+00 3324 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3325 ----- ------------ --------------- ----- ------------ --------------- 3326 7 0.872774 1 Ne px 4 -0.641780 1 Ne px 3327 8 -0.478065 1 Ne py 9 -0.405689 1 Ne pz 3328 5 0.351537 1 Ne py 6 0.298317 1 Ne pz 3329 3330 Vector 8 Occ=0.000000D+00 E= 8.032307D-01 3331 MO Center= 8.3D-18, -1.4D-16, 3.3D-16, r^2= 1.1D+00 3332 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3333 ----- ------------ --------------- ----- ------------ --------------- 3334 9 0.954479 1 Ne pz 6 -0.701860 1 Ne pz 3335 8 -0.453564 1 Ne py 5 0.333521 1 Ne py 3336 7 0.195226 1 Ne px 3337 3338 Vector 9 Occ=0.000000D+00 E= 1.079365D+00 3339 MO Center= 2.9D-16, 6.2D-16, -7.5D-17, r^2= 9.2D-01 3340 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3341 ----- ------------ --------------- ----- ------------ --------------- 3342 3 2.615992 1 Ne s 2 -1.480647 1 Ne s 3343 10 -0.543900 1 Ne dxx 13 -0.543900 1 Ne dyy 3344 15 -0.543900 1 Ne dzz 3345 3346 Vector 10 Occ=0.000000D+00 E= 2.642835D+00 3347 MO Center= 1.1D-16, -1.8D-16, 3.0D-16, r^2= 4.1D-01 3348 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3349 ----- ------------ --------------- ----- ------------ --------------- 3350 14 1.304549 1 Ne dyz 11 0.916920 1 Ne dxy 3351 12 -0.651109 1 Ne dxz 3352 3353 Vector 11 Occ=0.000000D+00 E= 2.642835D+00 3354 MO Center= 1.2D-16, 4.4D-17, 2.5D-17, r^2= 4.1D-01 3355 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3356 ----- ------------ --------------- ----- ------------ --------------- 3357 10 0.939681 1 Ne dxx 13 -0.737048 1 Ne dyy 3358 11 -0.255671 1 Ne dxy 15 -0.202633 1 Ne dzz 3359 3360 Vector 12 Occ=0.000000D+00 E= 2.642835D+00 3361 MO Center= -4.1D-17, 8.5D-18, 9.6D-17, r^2= 4.1D-01 3362 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3363 ----- ------------ --------------- ----- ------------ --------------- 3364 12 1.080155 1 Ne dxz 14 1.083125 1 Ne dyz 3365 11 -0.781923 1 Ne dxy 3366 3367 Vector 13 Occ=0.000000D+00 E= 2.642835D+00 3368 MO Center= 2.7D-17, 3.1D-17, 8.0D-17, r^2= 4.1D-01 3369 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3370 ----- ------------ --------------- ----- ------------ --------------- 3371 11 1.004035 1 Ne dxy 12 0.921134 1 Ne dxz 3372 15 0.546013 1 Ne dzz 13 -0.449147 1 Ne dyy 3373 14 -0.353457 1 Ne dyz 3374 3375 Vector 14 Occ=0.000000D+00 E= 2.642835D+00 3376 MO Center= 5.9D-17, 1.7D-17, -1.0D-16, r^2= 4.1D-01 3377 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3378 ----- ------------ --------------- ----- ------------ --------------- 3379 15 0.802253 1 Ne dzz 12 -0.748878 1 Ne dxz 3380 11 -0.688767 1 Ne dxy 13 -0.493197 1 Ne dyy 3381 10 -0.309056 1 Ne dxx 3382 3383 Vector 15 Occ=0.000000D+00 E= 4.776807D+00 3384 MO Center= -4.2D-18, 7.0D-18, 7.0D-18, r^2= 5.6D-01 3385 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3386 ----- ------------ --------------- ----- ------------ --------------- 3387 3 2.654859 1 Ne s 10 -1.417309 1 Ne dxx 3388 13 -1.417309 1 Ne dyy 15 -1.417309 1 Ne dzz 3389 1 -0.439563 1 Ne s 2 0.389549 1 Ne s 3390 3391 3392 Parallel integral file used 4 records with 0 large values 3393 3394 ----------------------- 3395 Performance information 3396 ----------------------- 3397 3398 Timer overhead = 4.00D-07 seconds/call 3399 3400 Nr. of calls CPU time (s) Wall time (s) GFlops 3401 --------------- ------------------- ------------------------------ ------------------- 3402Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 3403dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.25E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 3404dft: gues 1 1 1 2.10E-2 2.25E-2 2.30E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 3405dft: xc 5 5 5 3.90E-2 4.22E-2 4.50E-2 4.61E-2 4.61E-2 4.62E-2 9.23E-3 0.0 0.0 0.0 3406dft:xcrho 30 42 50 4.00E-3 5.75E-3 7.00E-3 4.69E-3 5.13E-3 5.41E-3 1.08E-4 0.0 0.0 0.0 3407dft:tabcd 30 42 50 5.00E-3 6.25E-3 7.00E-3 5.84E-3 6.43E-3 6.84E-3 1.37E-4 0.0 0.0 0.0 3408dft:ebf 30 42 50 4.00E-3 5.75E-3 8.00E-3 6.42E-3 6.73E-3 7.09E-3 1.42E-4 0.0 0.0 0.0 3409dft:excf 30 42 50 2.00E-3 3.25E-3 4.00E-3 4.61E-3 4.90E-3 5.16E-3 1.03E-4 0.0 0.0 0.0 3410dft:diag 6 6 6 0.0 0.0 0.0 2.95E-4 2.95E-4 2.96E-4 4.93E-5 0.0 0.0 0.0 3411dft:vcoul 5 5 5 0.0 7.50E-4 1.00E-3 4.46E-5 4.55E-5 4.74E-5 9.49E-6 0.0 0.0 0.0 3412dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 4.82E-4 4.82E-4 4.82E-4 9.64E-5 0.0 0.0 0.0 3413dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.71E-3 1.71E-3 1.71E-3 3.43E-4 0.0 0.0 0.0 3414dft:fockb 5 5 5 4.00E-2 4.30E-2 4.60E-2 4.66E-2 4.66E-2 4.66E-2 9.32E-3 0.0 0.0 0.0 3415dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.02E-3 1.06E-3 1.08E-3 2.63E-5 0.0 0.0 0.0 3416dft:scfen 1 1 1 1.00E-3 2.50E-3 3.00E-3 2.56E-3 2.56E-3 2.56E-3 2.56E-3 0.0 0.0 0.0 3417dft:scf 1 1 1 7.00E-2 7.20E-2 7.60E-2 7.72E-2 7.72E-2 7.72E-2 7.72E-2 0.0 0.0 0.0 3418dft:total 1 1 1 8.10E-2 8.40E-2 8.80E-2 9.03E-2 9.03E-2 9.03E-2 9.03E-2 0.0 0.0 0.0 3419 3420 The average no. of pstat calls per process was 2.49D+02 3421 with a timing overhead of 9.96D-05s 3422 3423 3424 Task times cpu: 0.1s wall: 0.1s 3425 3426 3427 NWChem Input Module 3428 ------------------- 3429 3430 3431 3432 NWChem DFT Module 3433 ----------------- 3434 3435 3436 3437 3438 Summary of "ao basis" -> "ao basis" (cartesian) 3439 ------------------------------------------------------------------------------ 3440 Tag Description Shells Functions and Types 3441 ---------------- ------------------------------ ------ --------------------- 3442 Ne user specified 6 15 3s2p1d 3443 3444 3445 Caching 1-el integrals 3446 3447 General Information 3448 ------------------- 3449 SCF calculation type: DFT 3450 Wavefunction type: closed shell. 3451 No. of atoms : 1 3452 No. of electrons : 10 3453 Alpha electrons : 5 3454 Beta electrons : 5 3455 Charge : 0 3456 Spin multiplicity: 1 3457 Use of symmetry is: off; symmetry adaption is: off 3458 Maximum number of iterations: 30 3459 AO basis - number of functions: 15 3460 number of shells: 6 3461 Convergence on energy requested: 1.00D-06 3462 Convergence on density requested: 1.00D-05 3463 Convergence on gradient requested: 5.00D-04 3464 3465 XC Information 3466 -------------- 3467 Slater Exchange Functional 1.000 local 3468 VWN V Correlation Functional 1.000 local 3469 3470 Grid Information 3471 ---------------- 3472 Grid used for XC integration: medium 3473 Radial quadrature: Mura-Knowles 3474 Angular quadrature: Lebedev. 3475 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 3476 --- ---------- --------- --------- --------- 3477 Ne 0.50 49 3.0 434 3478 Grid pruning is: on 3479 Number of quadrature shells: 49 3480 Spatial weights used: Erf1 3481 3482 Convergence Information 3483 ----------------------- 3484 Convergence aids based upon iterative change in 3485 total energy or number of iterations. 3486 Levelshifting, if invoked, occurs when the 3487 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 3488 DIIS, if invoked, will attempt to extrapolate 3489 using up to (NFOCK): 10 stored Fock matrices. 3490 3491 Damping( 0%) Levelshifting(0.5) DIIS 3492 --------------- ------------------- --------------- 3493 dE on: start ASAP start 3494 dE off: 2 iters 30 iters 30 iters 3495 3496 3497 Screening Tolerance Information 3498 ------------------------------- 3499 Density screening/tol_rho: 1.00D-10 3500 AO Gaussian exp screening on grid/accAOfunc: 14 3501 CD Gaussian exp screening on grid/accCDfunc: 20 3502 XC Gaussian exp screening on grid/accXCfunc: 20 3503 Schwarz screening/accCoul: 1.00D-08 3504 3505 ================================== 3506 === Current Density Functional === 3507 ================================== 3508 3509 1.00000000 PW6B95 Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 3510 3511 Superposition of Atomic Density Guess 3512 ------------------------------------- 3513 3514 Sum of atomic energies: -128.50462544 3515 3516 Non-variational initial energy 3517 ------------------------------ 3518 3519 Total energy = -128.504625 3520 1-e energy = -182.542959 3521 2-e energy = 54.038334 3522 HOMO = -0.852610 3523 LUMO = 1.078259 3524 3525 Time after variat. SCF: 0.7 3526 Time prior to 1st pass: 0.7 3527 3528 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 3529 3530 3531 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 3532 Record size in doubles = 65536 No. of integs per rec = 43688 3533 Max. records in memory = 2 Max. records in file = 47499998 3534 No. of bits per label = 8 No. of bits per value = 64 3535 3536 3537File balance: exchanges= 0 moved= 0 time= 0.0 3538 3539 3540 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 3541 Record size in doubles = 12289 No. of grid_pts per rec = 3070 3542 Max. records in memory = 3 Max. recs in file = 253312716 3543 3544 3545 Memory utilization after 1st SCF pass: 3546 Heap Space remaining (MW): 12.94 12937919 3547 Stack Space remaining (MW): 13.11 13107024 3548 3549 convergence iter energy DeltaE RMS-Dens Diis-err time 3550 ---------------- ----- ----------------- --------- --------- --------- ------ 3551 d= 0,ls=0.0,diis 1 -128.7415124238 -1.29D+02 9.83D-03 7.32D-02 0.7 3552 d= 0,ls=0.0,diis 2 -128.7418268059 -3.14D-04 5.91D-03 2.05D-02 0.8 3553 d= 0,ls=0.0,diis 3 -128.7426374719 -8.11D-04 2.37D-03 8.98D-03 0.8 3554 d= 0,ls=0.0,diis 4 -128.7432813347 -6.44D-04 5.35D-06 5.60D-08 0.8 3555 d= 0,ls=0.0,diis 5 -128.7432813385 -3.82D-09 2.58D-07 1.10D-10 0.8 3556 3557 3558 Total DFT energy = -128.743281338493 3559 One electron energy = -182.307992783618 3560 Coulomb energy = 65.829033112743 3561 Exchange-Corr. energy = -12.264321667618 3562 Nuclear repulsion energy = 0.000000000000 3563 3564 Numeric. integr. density = 9.999999369347 3565 3566 Total iterative time = 0.0s 3567 3568 3569 3570 DFT Final Molecular Orbital Analysis 3571 ------------------------------------ 3572 3573 Vector 1 Occ=2.000000D+00 E=-3.054743D+01 3574 MO Center= -1.4D-18, -3.5D-20, -3.5D-20, r^2= 9.5D-03 3575 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3576 ----- ------------ --------------- ----- ------------ --------------- 3577 1 0.999345 1 Ne s 3578 3579 Vector 2 Occ=2.000000D+00 E=-1.285364D+00 3580 MO Center= 3.2D-17, -9.7D-18, -2.2D-17, r^2= 2.8D-01 3581 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3582 ----- ------------ --------------- ----- ------------ --------------- 3583 2 0.565314 1 Ne s 3 0.533914 1 Ne s 3584 1 -0.260024 1 Ne s 3585 3586 Vector 3 Occ=2.000000D+00 E=-4.482976D-01 3587 MO Center= 9.6D-18, 3.2D-18, 4.7D-17, r^2= 3.6D-01 3588 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3589 ----- ------------ --------------- ----- ------------ --------------- 3590 4 0.659731 1 Ne px 5 -0.441020 1 Ne py 3591 7 0.274079 1 Ne px 8 -0.183217 1 Ne py 3592 3593 Vector 4 Occ=2.000000D+00 E=-4.482976D-01 3594 MO Center= -3.7D-17, 8.1D-17, -1.9D-17, r^2= 3.6D-01 3595 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3596 ----- ------------ --------------- ----- ------------ --------------- 3597 6 0.790858 1 Ne pz 9 0.328554 1 Ne pz 3598 3599 Vector 5 Occ=2.000000D+00 E=-4.482976D-01 3600 MO Center= -6.2D-17, -1.0D-16, 5.1D-18, r^2= 3.6D-01 3601 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3602 ----- ------------ --------------- ----- ------------ --------------- 3603 5 0.670051 1 Ne py 4 0.436248 1 Ne px 3604 8 0.278366 1 Ne py 7 0.181235 1 Ne px 3605 3606 Vector 6 Occ=0.000000D+00 E= 7.994195D-01 3607 MO Center= -4.7D-17, -4.6D-17, 4.8D-17, r^2= 1.1D+00 3608 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3609 ----- ------------ --------------- ----- ------------ --------------- 3610 9 0.842719 1 Ne pz 6 -0.618817 1 Ne pz 3611 7 -0.598003 1 Ne px 4 0.439120 1 Ne px 3612 8 -0.296371 1 Ne py 5 0.217628 1 Ne py 3613 3614 Vector 7 Occ=0.000000D+00 E= 7.994195D-01 3615 MO Center= -1.1D-17, 5.5D-17, 1.9D-17, r^2= 1.1D+00 3616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3617 ----- ------------ --------------- ----- ------------ --------------- 3618 7 0.876451 1 Ne px 4 -0.643587 1 Ne px 3619 9 0.622454 1 Ne pz 6 -0.457075 1 Ne pz 3620 3621 Vector 8 Occ=0.000000D+00 E= 7.994195D-01 3622 MO Center= -1.8D-16, 7.3D-16, 1.6D-16, r^2= 1.1D+00 3623 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3624 ----- ------------ --------------- ----- ------------ --------------- 3625 8 1.033334 1 Ne py 5 -0.758788 1 Ne py 3626 9 0.240818 1 Ne pz 6 -0.176835 1 Ne pz 3627 7 -0.172755 1 Ne px 3628 3629 Vector 9 Occ=0.000000D+00 E= 1.074876D+00 3630 MO Center= 2.1D-16, -5.8D-16, 1.3D-16, r^2= 9.2D-01 3631 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3632 ----- ------------ --------------- ----- ------------ --------------- 3633 3 2.615369 1 Ne s 2 -1.480580 1 Ne s 3634 10 -0.543474 1 Ne dxx 13 -0.543474 1 Ne dyy 3635 15 -0.543474 1 Ne dzz 3636 3637 Vector 10 Occ=0.000000D+00 E= 2.640594D+00 3638 MO Center= 2.1D-17, 1.0D-16, 2.9D-16, r^2= 4.1D-01 3639 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3640 ----- ------------ --------------- ----- ------------ --------------- 3641 14 1.179134 1 Ne dyz 12 -0.974506 1 Ne dxz 3642 11 0.804942 1 Ne dxy 3643 3644 Vector 11 Occ=0.000000D+00 E= 2.640594D+00 3645 MO Center= 1.1D-16, 5.0D-17, -7.2D-20, r^2= 4.1D-01 3646 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3647 ----- ------------ --------------- ----- ------------ --------------- 3648 11 1.335051 1 Ne dxy 14 -0.546573 1 Ne dyz 3649 10 0.485946 1 Ne dxx 12 0.382753 1 Ne dxz 3650 13 -0.369430 1 Ne dyy 3651 3652 Vector 12 Occ=0.000000D+00 E= 2.640594D+00 3653 MO Center= -1.1D-16, -1.1D-16, 4.8D-17, r^2= 4.1D-01 3654 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3655 ----- ------------ --------------- ----- ------------ --------------- 3656 14 1.126669 1 Ne dyz 12 1.083899 1 Ne dxz 3657 13 -0.394168 1 Ne dyy 10 0.279014 1 Ne dxx 3658 11 -0.250651 1 Ne dxy 3659 3660 Vector 13 Occ=0.000000D+00 E= 2.640594D+00 3661 MO Center= 3.4D-17, -1.2D-16, -6.6D-17, r^2= 4.1D-01 3662 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3663 ----- ------------ --------------- ----- ------------ --------------- 3664 12 -0.813771 1 Ne dxz 10 0.742207 1 Ne dxx 3665 11 -0.703856 1 Ne dxy 13 -0.581171 1 Ne dyy 3666 15 -0.161036 1 Ne dzz 3667 3668 Vector 14 Occ=0.000000D+00 E= 2.640594D+00 3669 MO Center= -1.8D-17, -7.5D-17, 7.5D-17, r^2= 4.1D-01 3670 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3671 ----- ------------ --------------- ----- ------------ --------------- 3672 15 0.972391 1 Ne dzz 13 -0.605399 1 Ne dyy 3673 10 -0.366993 1 Ne dxx 12 -0.258416 1 Ne dxz 3674 14 -0.168174 1 Ne dyz 3675 3676 Vector 15 Occ=0.000000D+00 E= 4.769143D+00 3677 MO Center= 6.0D-18, -4.2D-18, 1.4D-17, r^2= 5.6D-01 3678 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3679 ----- ------------ --------------- ----- ------------ --------------- 3680 3 2.655265 1 Ne s 10 -1.417470 1 Ne dxx 3681 13 -1.417470 1 Ne dyy 15 -1.417470 1 Ne dzz 3682 1 -0.439033 1 Ne s 2 0.388705 1 Ne s 3683 3684 3685 Parallel integral file used 4 records with 0 large values 3686 3687 ----------------------- 3688 Performance information 3689 ----------------------- 3690 3691 Timer overhead = 3.00D-07 seconds/call 3692 3693 Nr. of calls CPU time (s) Wall time (s) GFlops 3694 --------------- ------------------- ------------------------------ ------------------- 3695Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 3696dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.24E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 3697dft: gues 1 1 1 2.10E-2 2.22E-2 2.30E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 3698dft: xc 5 5 5 4.40E-2 4.52E-2 4.80E-2 4.76E-2 4.76E-2 4.76E-2 9.52E-3 0.0 0.0 0.0 3699dft:xcrho 35 42 45 3.00E-3 4.25E-3 5.00E-3 4.79E-3 5.14E-3 5.63E-3 1.25E-4 0.0 0.0 0.0 3700dft:tabcd 35 42 45 4.00E-3 7.00E-3 1.00E-2 5.92E-3 6.43E-3 7.00E-3 1.55E-4 0.0 0.0 0.0 3701dft:ebf 35 42 45 5.00E-3 6.75E-3 8.00E-3 6.19E-3 6.71E-3 7.17E-3 1.59E-4 0.0 0.0 0.0 3702dft:excf 35 42 45 4.00E-3 5.75E-3 7.00E-3 5.11E-3 5.55E-3 6.04E-3 1.34E-4 0.0 0.0 0.0 3703dft:diag 6 6 6 0.0 0.0 0.0 2.90E-4 2.91E-4 2.93E-4 4.88E-5 0.0 0.0 0.0 3704dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.81E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 3705dft:bld12 5 5 5 0.0 0.0 0.0 4.73E-4 4.73E-4 4.73E-4 9.47E-5 0.0 0.0 0.0 3706dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.70E-3 1.70E-3 1.70E-3 3.40E-4 0.0 0.0 0.0 3707dft:fockb 5 5 5 4.40E-2 4.52E-2 4.80E-2 4.80E-2 4.80E-2 4.80E-2 9.61E-3 0.0 0.0 0.0 3708dft:dgemm 41 41 41 0.0 0.0 0.0 1.00E-3 1.04E-3 1.06E-3 2.57E-5 0.0 0.0 0.0 3709dft:scfen 1 1 1 1.00E-3 1.50E-3 2.00E-3 2.51E-3 2.51E-3 2.51E-3 2.51E-3 0.0 0.0 0.0 3710dft:scf 1 1 1 7.00E-2 7.45E-2 7.80E-2 7.87E-2 7.87E-2 7.87E-2 7.87E-2 0.0 0.0 0.0 3711dft:total 1 1 1 8.00E-2 8.60E-2 9.00E-2 9.18E-2 9.18E-2 9.18E-2 9.18E-2 0.0 0.0 0.0 3712 3713 The average no. of pstat calls per process was 2.49D+02 3714 with a timing overhead of 7.47D-05s 3715 3716 3717 Task times cpu: 0.1s wall: 0.1s 3718 3719 3720 NWChem Input Module 3721 ------------------- 3722 3723 3724 3725 NWChem DFT Module 3726 ----------------- 3727 3728 3729 3730 3731 Summary of "ao basis" -> "ao basis" (cartesian) 3732 ------------------------------------------------------------------------------ 3733 Tag Description Shells Functions and Types 3734 ---------------- ------------------------------ ------ --------------------- 3735 Ne user specified 6 15 3s2p1d 3736 3737 3738 Caching 1-el integrals 3739 3740 General Information 3741 ------------------- 3742 SCF calculation type: DFT 3743 Wavefunction type: closed shell. 3744 No. of atoms : 1 3745 No. of electrons : 10 3746 Alpha electrons : 5 3747 Beta electrons : 5 3748 Charge : 0 3749 Spin multiplicity: 1 3750 Use of symmetry is: off; symmetry adaption is: off 3751 Maximum number of iterations: 30 3752 AO basis - number of functions: 15 3753 number of shells: 6 3754 Convergence on energy requested: 1.00D-06 3755 Convergence on density requested: 1.00D-05 3756 Convergence on gradient requested: 5.00D-04 3757 3758 XC Information 3759 -------------- 3760 Slater Exchange Functional 1.000 local 3761 VWN V Correlation Functional 1.000 local 3762 3763 Grid Information 3764 ---------------- 3765 Grid used for XC integration: medium 3766 Radial quadrature: Mura-Knowles 3767 Angular quadrature: Lebedev. 3768 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 3769 --- ---------- --------- --------- --------- 3770 Ne 0.50 49 3.0 434 3771 Grid pruning is: on 3772 Number of quadrature shells: 49 3773 Spatial weights used: Erf1 3774 3775 Convergence Information 3776 ----------------------- 3777 Convergence aids based upon iterative change in 3778 total energy or number of iterations. 3779 Levelshifting, if invoked, occurs when the 3780 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 3781 DIIS, if invoked, will attempt to extrapolate 3782 using up to (NFOCK): 10 stored Fock matrices. 3783 3784 Damping( 0%) Levelshifting(0.5) DIIS 3785 --------------- ------------------- --------------- 3786 dE on: start ASAP start 3787 dE off: 2 iters 30 iters 30 iters 3788 3789 3790 Screening Tolerance Information 3791 ------------------------------- 3792 Density screening/tol_rho: 1.00D-10 3793 AO Gaussian exp screening on grid/accAOfunc: 14 3794 CD Gaussian exp screening on grid/accCDfunc: 20 3795 XC Gaussian exp screening on grid/accXCfunc: 20 3796 Schwarz screening/accCoul: 1.00D-08 3797 3798 ================================== 3799 === Current Density Functional === 3800 ================================== 3801 3802 1.00000000 PWB6K Exchange (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 3803 3804 Superposition of Atomic Density Guess 3805 ------------------------------------- 3806 3807 Sum of atomic energies: -128.50462544 3808 3809 Non-variational initial energy 3810 ------------------------------ 3811 3812 Total energy = -128.504625 3813 1-e energy = -182.542959 3814 2-e energy = 54.038334 3815 HOMO = -0.852610 3816 LUMO = 1.078259 3817 3818 Time after variat. SCF: 0.8 3819 Time prior to 1st pass: 0.8 3820 3821 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 3822 3823 3824 Integral file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.aoints.0 3825 Record size in doubles = 65536 No. of integs per rec = 43688 3826 Max. records in memory = 2 Max. records in file = 47499998 3827 No. of bits per label = 8 No. of bits per value = 64 3828 3829 3830File balance: exchanges= 0 moved= 0 time= 0.0 3831 3832 3833 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 3834 Record size in doubles = 12289 No. of grid_pts per rec = 3070 3835 Max. records in memory = 3 Max. recs in file = 253312716 3836 3837 3838 Memory utilization after 1st SCF pass: 3839 Heap Space remaining (MW): 12.94 12937919 3840 Stack Space remaining (MW): 13.11 13107024 3841 3842 convergence iter energy DeltaE RMS-Dens Diis-err time 3843 ---------------- ----- ----------------- --------- --------- --------- ------ 3844 d= 0,ls=0.0,diis 1 -128.7349062729 -1.29D+02 9.95D-03 7.48D-02 0.8 3845 d= 0,ls=0.0,diis 2 -128.7351848673 -2.79D-04 6.04D-03 2.16D-02 0.8 3846 d= 0,ls=0.0,diis 3 -128.7360488122 -8.64D-04 2.41D-03 9.33D-03 0.8 3847 d= 0,ls=0.0,diis 4 -128.7367174735 -6.69D-04 6.01D-06 6.52D-08 0.9 3848 d= 0,ls=0.0,diis 5 -128.7367174781 -4.55D-09 1.41D-07 3.11D-11 0.9 3849 3850 3851 Total DFT energy = -128.736717478093 3852 One electron energy = -182.303738389424 3853 Coulomb energy = 65.824173305506 3854 Exchange-Corr. energy = -12.257152394176 3855 Nuclear repulsion energy = 0.000000000000 3856 3857 Numeric. integr. density = 9.999999368727 3858 3859 Total iterative time = 0.0s 3860 3861 3862 3863 DFT Final Molecular Orbital Analysis 3864 ------------------------------------ 3865 3866 Vector 1 Occ=2.000000D+00 E=-3.054802D+01 3867 MO Center= -3.2D-18, -6.2D-18, 4.4D-19, r^2= 9.5D-03 3868 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3869 ----- ------------ --------------- ----- ------------ --------------- 3870 1 0.999331 1 Ne s 3871 3872 Vector 2 Occ=2.000000D+00 E=-1.285447D+00 3873 MO Center= 5.3D-17, -8.4D-18, 1.9D-17, r^2= 2.8D-01 3874 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3875 ----- ------------ --------------- ----- ------------ --------------- 3876 2 0.565435 1 Ne s 3 0.533973 1 Ne s 3877 1 -0.260076 1 Ne s 3878 3879 Vector 3 Occ=2.000000D+00 E=-4.488860D-01 3880 MO Center= 3.4D-17, 3.3D-17, -1.5D-17, r^2= 3.6D-01 3881 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3882 ----- ------------ --------------- ----- ------------ --------------- 3883 5 0.664646 1 Ne py 6 -0.351773 1 Ne pz 3884 4 0.279061 1 Ne px 8 0.276298 1 Ne py 3885 3886 Vector 4 Occ=2.000000D+00 E=-4.488860D-01 3887 MO Center= 2.9D-17, -7.8D-17, -4.1D-17, r^2= 3.6D-01 3888 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3889 ----- ------------ --------------- ----- ------------ --------------- 3890 6 0.639357 1 Ne pz 5 0.431095 1 Ne py 3891 9 0.265785 1 Ne pz 4 -0.220803 1 Ne px 3892 8 0.179209 1 Ne py 3893 3894 Vector 5 Occ=2.000000D+00 E=-4.488860D-01 3895 MO Center= 2.6D-17, -4.9D-17, 6.1D-17, r^2= 3.6D-01 3896 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3897 ----- ------------ --------------- ----- ------------ --------------- 3898 4 0.718850 1 Ne px 6 0.332946 1 Ne pz 3899 7 0.298831 1 Ne px 3900 3901 Vector 6 Occ=0.000000D+00 E= 7.968332D-01 3902 MO Center= 1.7D-16, -4.6D-16, -1.8D-16, r^2= 1.1D+00 3903 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3904 ----- ------------ --------------- ----- ------------ --------------- 3905 8 0.915261 1 Ne py 5 -0.672222 1 Ne py 3906 7 -0.405942 1 Ne px 9 0.391172 1 Ne pz 3907 4 0.298148 1 Ne px 6 -0.287300 1 Ne pz 3908 3909 Vector 7 Occ=0.000000D+00 E= 7.968332D-01 3910 MO Center= -1.6D-16, 9.9D-17, -3.1D-16, r^2= 1.1D+00 3911 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3912 ----- ------------ --------------- ----- ------------ --------------- 3913 9 0.986505 1 Ne pz 6 -0.724549 1 Ne pz 3914 7 0.324248 1 Ne px 8 -0.277809 1 Ne py 3915 4 -0.238147 1 Ne px 5 0.204039 1 Ne py 3916 3917 Vector 8 Occ=0.000000D+00 E= 7.968332D-01 3918 MO Center= 1.8D-16, 7.4D-17, -4.6D-18, r^2= 1.1D+00 3919 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3920 ----- ------------ --------------- ----- ------------ --------------- 3921 7 0.941053 1 Ne px 4 -0.691166 1 Ne px 3922 8 0.490538 1 Ne py 5 -0.360280 1 Ne py 3923 9 -0.171169 1 Ne pz 3924 3925 Vector 9 Occ=0.000000D+00 E= 1.074448D+00 3926 MO Center= -3.1D-16, 2.4D-16, 2.6D-16, r^2= 9.2D-01 3927 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3928 ----- ------------ --------------- ----- ------------ --------------- 3929 3 2.615807 1 Ne s 2 -1.480486 1 Ne s 3930 10 -0.543691 1 Ne dxx 13 -0.543691 1 Ne dyy 3931 15 -0.543691 1 Ne dzz 3932 3933 Vector 10 Occ=0.000000D+00 E= 2.640909D+00 3934 MO Center= 2.5D-17, 1.4D-16, -2.2D-16, r^2= 4.1D-01 3935 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3936 ----- ------------ --------------- ----- ------------ --------------- 3937 12 1.503000 1 Ne dxz 11 -0.688375 1 Ne dxy 3938 14 0.515009 1 Ne dyz 3939 3940 Vector 11 Occ=0.000000D+00 E= 2.640909D+00 3941 MO Center= 5.7D-17, -1.1D-16, 8.0D-17, r^2= 4.1D-01 3942 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3943 ----- ------------ --------------- ----- ------------ --------------- 3944 14 1.558390 1 Ne dyz 11 0.681767 1 Ne dxy 3945 12 -0.221110 1 Ne dxz 3946 3947 Vector 12 Occ=0.000000D+00 E= 2.640909D+00 3948 MO Center= -7.3D-18, 9.7D-17, 1.0D-17, r^2= 4.1D-01 3949 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3950 ----- ------------ --------------- ----- ------------ --------------- 3951 10 0.856493 1 Ne dxx 13 -0.773209 1 Ne dyy 3952 11 0.516081 1 Ne dxy 12 0.221844 1 Ne dxz 3953 3954 Vector 13 Occ=0.000000D+00 E= 2.640909D+00 3955 MO Center= 9.1D-17, 4.0D-17, -6.7D-17, r^2= 4.1D-01 3956 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3957 ----- ------------ --------------- ----- ------------ --------------- 3958 11 1.330690 1 Ne dxy 12 0.801237 1 Ne dxz 3959 14 -0.518212 1 Ne dyz 10 -0.314753 1 Ne dxx 3960 13 0.230745 1 Ne dyy 3961 3962 Vector 14 Occ=0.000000D+00 E= 2.640909D+00 3963 MO Center= 2.8D-17, 3.7D-17, 3.2D-17, r^2= 4.1D-01 3964 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3965 ----- ------------ --------------- ----- ------------ --------------- 3966 15 0.984356 1 Ne dzz 13 -0.589683 1 Ne dyy 3967 10 -0.394673 1 Ne dxx 14 -0.173017 1 Ne dyz 3968 11 -0.155754 1 Ne dxy 3969 3970 Vector 15 Occ=0.000000D+00 E= 4.768488D+00 3971 MO Center= 2.0D-17, -2.5D-18, -1.9D-18, r^2= 5.6D-01 3972 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3973 ----- ------------ --------------- ----- ------------ --------------- 3974 3 2.654821 1 Ne s 10 -1.417387 1 Ne dxx 3975 13 -1.417387 1 Ne dyy 15 -1.417387 1 Ne dzz 3976 1 -0.439035 1 Ne s 2 0.388886 1 Ne s 3977 3978 3979 Parallel integral file used 4 records with 0 large values 3980 3981 ----------------------- 3982 Performance information 3983 ----------------------- 3984 3985 Timer overhead = 5.00D-07 seconds/call 3986 3987 Nr. of calls CPU time (s) Wall time (s) GFlops 3988 --------------- ------------------- ------------------------------ ------------------- 3989Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 3990dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.25E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 3991dft: gues 1 1 1 2.20E-2 2.25E-2 2.30E-2 2.33E-2 2.33E-2 2.33E-2 2.33E-2 0.0 0.0 0.0 3992dft: xc 5 5 5 4.30E-2 4.47E-2 4.60E-2 4.71E-2 4.71E-2 4.71E-2 9.41E-3 0.0 0.0 0.0 3993dft:xcrho 35 42 45 3.00E-3 5.00E-3 7.00E-3 5.01E-3 5.20E-3 5.48E-3 1.22E-4 0.0 0.0 0.0 3994dft:tabcd 35 42 45 4.00E-3 5.75E-3 8.00E-3 6.13E-3 6.44E-3 6.71E-3 1.49E-4 0.0 0.0 0.0 3995dft:ebf 35 42 45 7.00E-3 7.25E-3 8.00E-3 6.08E-3 6.73E-3 7.62E-3 1.69E-4 0.0 0.0 0.0 3996dft:excf 35 42 45 4.00E-3 5.50E-3 9.00E-3 5.29E-3 5.54E-3 5.77E-3 1.28E-4 0.0 0.0 0.0 3997dft:diag 6 6 6 0.0 0.0 0.0 2.86E-4 2.87E-4 2.89E-4 4.82E-5 0.0 0.0 0.0 3998dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.79E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 3999dft:bld12 5 5 5 0.0 0.0 0.0 4.75E-4 4.77E-4 4.77E-4 9.54E-5 0.0 0.0 0.0 4000dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 1.69E-3 1.69E-3 1.69E-3 3.39E-4 0.0 0.0 0.0 4001dft:fockb 5 5 5 4.40E-2 4.57E-2 4.70E-2 4.75E-2 4.75E-2 4.75E-2 9.50E-3 0.0 0.0 0.0 4002dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 9.99E-4 1.04E-3 1.05E-3 2.57E-5 0.0 0.0 0.0 4003dft:scfen 1 1 1 0.0 2.25E-3 3.00E-3 2.48E-3 2.48E-3 2.48E-3 2.48E-3 0.0 0.0 0.0 4004dft:scf 1 1 1 7.00E-2 7.42E-2 7.70E-2 7.79E-2 7.79E-2 7.79E-2 7.79E-2 0.0 0.0 0.0 4005dft:total 1 1 1 8.10E-2 8.62E-2 8.90E-2 9.12E-2 9.12E-2 9.12E-2 9.12E-2 0.0 0.0 0.0 4006 4007 The average no. of pstat calls per process was 2.49D+02 4008 with a timing overhead of 1.24D-04s 4009 4010 4011 Task times cpu: 0.1s wall: 0.1s 4012 4013 4014 NWChem Input Module 4015 ------------------- 4016 4017 4018 4019 NWChem DFT Module 4020 ----------------- 4021 4022 4023 4024 4025 Summary of "ao basis" -> "ao basis" (cartesian) 4026 ------------------------------------------------------------------------------ 4027 Tag Description Shells Functions and Types 4028 ---------------- ------------------------------ ------ --------------------- 4029 Ne user specified 6 15 3s2p1d 4030 4031 4032 int_init: cando_txs set to always be F 4033 Caching 1-el integrals 4034 4035 General Information 4036 ------------------- 4037 SCF calculation type: DFT 4038 Wavefunction type: closed shell. 4039 No. of atoms : 1 4040 No. of electrons : 10 4041 Alpha electrons : 5 4042 Beta electrons : 5 4043 Charge : 0 4044 Spin multiplicity: 1 4045 Use of symmetry is: off; symmetry adaption is: off 4046 Maximum number of iterations: 30 4047 This is a Direct SCF calculation. 4048 AO basis - number of functions: 15 4049 number of shells: 6 4050 Convergence on energy requested: 1.00D-06 4051 Convergence on density requested: 1.00D-05 4052 Convergence on gradient requested: 5.00D-04 4053 4054 XC Information 4055 -------------- 4056 Slater Exchange Functional 1.000 local 4057 VWN V Correlation Functional 1.000 local 4058 4059 Range-Separation Parameters 4060 --------------------------- 4061 Alpha : 0.00 4062 Beta : 1.00 4063 Gamma : 0.50 4064 Short-Range HF : F 4065 4066 Grid Information 4067 ---------------- 4068 Grid used for XC integration: medium 4069 Radial quadrature: Mura-Knowles 4070 Angular quadrature: Lebedev. 4071 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4072 --- ---------- --------- --------- --------- 4073 Ne 0.50 49 3.0 434 4074 Grid pruning is: on 4075 Number of quadrature shells: 49 4076 Spatial weights used: Erf1 4077 4078 Convergence Information 4079 ----------------------- 4080 Convergence aids based upon iterative change in 4081 total energy or number of iterations. 4082 Levelshifting, if invoked, occurs when the 4083 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4084 DIIS, if invoked, will attempt to extrapolate 4085 using up to (NFOCK): 10 stored Fock matrices. 4086 4087 Damping( 0%) Levelshifting(0.5) DIIS 4088 --------------- ------------------- --------------- 4089 dE on: start ASAP start 4090 dE off: 2 iters 30 iters 30 iters 4091 4092 4093 Screening Tolerance Information 4094 ------------------------------- 4095 Density screening/tol_rho: 1.00D-10 4096 AO Gaussian exp screening on grid/accAOfunc: 14 4097 CD Gaussian exp screening on grid/accCDfunc: 20 4098 XC Gaussian exp screening on grid/accXCfunc: 20 4099 Schwarz screening/accCoul: 1.00D-08 4100 4101 ================================== 4102 === Current Density Functional === 4103 ================================== 4104 4105 1.00000000 Hartree-Fock Exchange 4106 1.00000000 BNL Exchange (R Baer, D Neuhauser, E Livshits, Phys.Chem.Chem.Phys. 9, 2932 (2007) doi:10.1039/B617919C) 4107 4108 Range-Separation Parameters 4109 --------------------------- 4110 Alpha : 0.00 4111 Beta : 1.00 4112 Gamma : 0.50 4113 Short-Range HF : F 4114 4115 Superposition of Atomic Density Guess 4116 ------------------------------------- 4117 4118 Sum of atomic energies: -128.50462544 4119 4120 Non-variational initial energy 4121 ------------------------------ 4122 4123 Total energy = -128.504625 4124 1-e energy = -182.542959 4125 2-e energy = 54.038334 4126 HOMO = -0.852610 4127 LUMO = 1.078259 4128 4129 Time after variat. SCF: 0.9 4130 Time prior to 1st pass: 0.9 4131 4132 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 4133 Record size in doubles = 12289 No. of grid_pts per rec = 3070 4134 Max. records in memory = 3 Max. recs in file = 253312716 4135 4136 4137 Memory utilization after 1st SCF pass: 4138 Heap Space remaining (MW): 13.07 13069846 4139 Stack Space remaining (MW): 13.11 13107024 4140 4141 convergence iter energy DeltaE RMS-Dens Diis-err time 4142 ---------------- ----- ----------------- --------- --------- --------- ------ 4143 d= 0,ls=0.0,diis 1 -127.6838862827 -1.28D+02 1.26D-02 3.11D-01 0.9 4144 d= 0,ls=0.0,diis 2 -127.6879037034 -4.02D-03 5.87D-03 2.78D-02 0.9 4145 d= 0,ls=0.0,diis 3 -127.6893519587 -1.45D-03 2.02D-03 7.05D-03 0.9 4146 d= 0,ls=0.0,diis 4 -127.6898222344 -4.70D-04 8.65D-05 1.72D-06 0.9 4147 d= 0,ls=0.0,diis 5 -127.6898224035 -1.69D-07 1.61D-06 5.91D-09 0.9 4148 4149 4150 Total DFT energy = -127.689822403500 4151 One electron energy = -182.089329294258 4152 Coulomb energy = 65.573214057285 4153 Exchange-Corr. energy = -11.173707166527 4154 Nuclear repulsion energy = 0.000000000000 4155 4156 Numeric. integr. density = 9.999999359462 4157 4158 Total iterative time = 0.0s 4159 4160 4161 4162 DFT Final Molecular Orbital Analysis 4163 ------------------------------------ 4164 4165 Vector 1 Occ=2.000000D+00 E=-3.051305D+01 4166 MO Center= -2.2D-17, -2.2D-17, -6.9D-18, r^2= 9.6D-03 4167 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4168 ----- ------------ --------------- ----- ------------ --------------- 4169 1 0.997556 1 Ne s 4170 4171 Vector 2 Occ=2.000000D+00 E=-1.545461D+00 4172 MO Center= 5.1D-16, 3.3D-16, 3.6D-16, r^2= 2.8D-01 4173 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4174 ----- ------------ --------------- ----- ------------ --------------- 4175 3 0.551888 1 Ne s 2 0.546891 1 Ne s 4176 1 -0.260446 1 Ne s 4177 4178 Vector 3 Occ=2.000000D+00 E=-6.842407D-01 4179 MO Center= -1.1D-17, 8.1D-17, -2.3D-16, r^2= 3.6D-01 4180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4181 ----- ------------ --------------- ----- ------------ --------------- 4182 6 0.739377 1 Ne pz 9 0.310289 1 Ne pz 4183 5 -0.281162 1 Ne py 4184 4185 Vector 4 Occ=2.000000D+00 E=-6.842407D-01 4186 MO Center= -1.2D-16, -4.7D-16, -1.4D-16, r^2= 3.6D-01 4187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4188 ----- ------------ --------------- ----- ------------ --------------- 4189 5 0.730694 1 Ne py 8 0.306645 1 Ne py 4190 6 0.241774 1 Ne pz 4 0.219426 1 Ne px 4191 4192 Vector 5 Occ=2.000000D+00 E=-6.842407D-01 4193 MO Center= -2.2D-16, 7.1D-17, 8.9D-17, r^2= 3.6D-01 4194 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4195 ----- ------------ --------------- ----- ------------ --------------- 4196 4 0.759989 1 Ne px 7 0.318939 1 Ne px 4197 6 -0.188104 1 Ne pz 5 -0.165983 1 Ne py 4198 4199 Vector 6 Occ=0.000000D+00 E= 9.905323D-01 4200 MO Center= -2.2D-17, 1.6D-16, -6.6D-17, r^2= 1.1D+00 4201 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4202 ----- ------------ --------------- ----- ------------ --------------- 4203 8 0.881987 1 Ne py 5 -0.649723 1 Ne py 4204 9 -0.607401 1 Ne pz 6 0.447447 1 Ne pz 4205 4206 Vector 7 Occ=0.000000D+00 E= 9.905323D-01 4207 MO Center= -1.3D-16, 5.8D-17, 9.2D-17, r^2= 1.1D+00 4208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4209 ----- ------------ --------------- ----- ------------ --------------- 4210 7 0.826194 1 Ne px 4 -0.608623 1 Ne px 4211 9 -0.599613 1 Ne pz 6 0.441710 1 Ne pz 4212 8 -0.334295 1 Ne py 5 0.246261 1 Ne py 4213 4214 Vector 8 Occ=0.000000D+00 E= 9.905323D-01 4215 MO Center= 8.3D-16, 6.2D-16, 7.8D-16, r^2= 1.1D+00 4216 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4217 ----- ------------ --------------- ----- ------------ --------------- 4218 7 0.681352 1 Ne px 9 0.652238 1 Ne pz 4219 8 0.514034 1 Ne py 4 -0.501924 1 Ne px 4220 6 -0.480476 1 Ne pz 5 -0.378668 1 Ne py 4221 4222 Vector 9 Occ=0.000000D+00 E= 1.272727D+00 4223 MO Center= -8.2D-16, -8.7D-16, -8.7D-16, r^2= 9.2D-01 4224 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4225 ----- ------------ --------------- ----- ------------ --------------- 4226 3 2.634073 1 Ne s 2 -1.483105 1 Ne s 4227 10 -0.556732 1 Ne dxx 13 -0.556732 1 Ne dyy 4228 15 -0.556732 1 Ne dzz 4229 4230 Vector 10 Occ=0.000000D+00 E= 2.866844D+00 4231 MO Center= 5.9D-17, -3.3D-16, 1.8D-16, r^2= 4.1D-01 4232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4233 ----- ------------ --------------- ----- ------------ --------------- 4234 14 1.613936 1 Ne dyz 11 0.419932 1 Ne dxy 4235 13 -0.252743 1 Ne dyy 10 0.160710 1 Ne dxx 4236 12 -0.150053 1 Ne dxz 4237 4238 Vector 11 Occ=0.000000D+00 E= 2.866844D+00 4239 MO Center= -7.9D-18, -2.1D-16, 4.4D-17, r^2= 4.1D-01 4240 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4241 ----- ------------ --------------- ----- ------------ --------------- 4242 13 0.959781 1 Ne dyy 15 -0.591696 1 Ne dzz 4243 14 0.414613 1 Ne dyz 10 -0.368085 1 Ne dxx 4244 4245 Vector 12 Occ=0.000000D+00 E= 2.866844D+00 4246 MO Center= -1.8D-17, 5.9D-17, 2.7D-17, r^2= 4.1D-01 4247 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4248 ----- ------------ --------------- ----- ------------ --------------- 4249 11 1.601259 1 Ne dxy 14 -0.393627 1 Ne dyz 4250 12 0.388125 1 Ne dxz 15 -0.182926 1 Ne dzz 4251 10 0.178068 1 Ne dxx 4252 4253 Vector 13 Occ=0.000000D+00 E= 2.866844D+00 4254 MO Center= 2.5D-16, -7.3D-18, -1.2D-16, r^2= 4.1D-01 4255 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4256 ----- ------------ --------------- ----- ------------ --------------- 4257 12 1.052169 1 Ne dxz 10 -0.729432 1 Ne dxx 4258 15 0.616870 1 Ne dzz 14 0.183885 1 Ne dyz 4259 4260 Vector 14 Occ=0.000000D+00 E= 2.866844D+00 4261 MO Center= 5.9D-17, -5.4D-17, 1.4D-16, r^2= 4.1D-01 4262 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4263 ----- ------------ --------------- ----- ------------ --------------- 4264 12 1.307566 1 Ne dxz 10 0.524315 1 Ne dxx 4265 11 -0.496530 1 Ne dxy 15 -0.476901 1 Ne dzz 4266 14 0.185882 1 Ne dyz 4267 4268 Vector 15 Occ=0.000000D+00 E= 5.033895D+00 4269 MO Center= 1.4D-16, 6.5D-17, 5.2D-17, r^2= 5.5D-01 4270 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4271 ----- ------------ --------------- ----- ------------ --------------- 4272 3 2.633018 1 Ne s 10 -1.412320 1 Ne dxx 4273 13 -1.412320 1 Ne dyy 15 -1.412320 1 Ne dzz 4274 1 -0.442841 1 Ne s 2 0.405024 1 Ne s 4275 4276 ----------------------- 4277 Performance information 4278 ----------------------- 4279 4280 Timer overhead = 4.00D-07 seconds/call 4281 4282 Nr. of calls CPU time (s) Wall time (s) GFlops 4283 --------------- ------------------- ------------------------------ ------------------- 4284Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 4285dft: 1-e 5 5 5 0.0 0.0 0.0 2.18E-4 2.20E-4 2.20E-4 4.41E-5 0.0 0.0 0.0 4286dft: gues 1 1 1 1.60E-2 1.77E-2 1.90E-2 1.83E-2 1.83E-2 1.83E-2 1.83E-2 0.0 0.0 0.0 4287dft: xc 5 5 5 3.20E-2 3.27E-2 3.40E-2 3.33E-2 3.33E-2 3.33E-2 6.67E-3 0.0 0.0 0.0 4288dft:xcrho 35 42 45 1.00E-3 2.00E-3 4.00E-3 2.25E-3 2.34E-3 2.44E-3 5.42E-5 0.0 0.0 0.0 4289dft:tabcd 35 42 45 0.0 7.50E-4 2.00E-3 1.53E-3 1.86E-3 2.36E-3 5.24E-5 0.0 0.0 0.0 4290dft:ebf 35 42 45 1.00E-3 1.00E-3 1.00E-3 2.04E-3 2.14E-3 2.24E-3 4.99E-5 0.0 0.0 0.0 4291dft:excf 35 42 45 2.00E-3 2.25E-3 3.00E-3 2.64E-3 2.78E-3 2.98E-3 6.63E-5 0.0 0.0 0.0 4292dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.93E-4 2.93E-4 2.94E-4 4.90E-5 0.0 0.0 0.0 4293dft:vcoul 5 5 5 0.0 0.0 0.0 3.43E-5 3.63E-5 3.93E-5 7.87E-6 0.0 0.0 0.0 4294dft:bld12 5 5 5 0.0 0.0 0.0 4.55E-4 4.56E-4 4.56E-4 9.12E-5 0.0 0.0 0.0 4295dft:diis 5 5 5 0.0 0.0 0.0 1.64E-3 1.64E-3 1.64E-3 3.28E-4 0.0 0.0 0.0 4296dft:fockb 5 5 5 3.20E-2 3.27E-2 3.40E-2 3.38E-2 3.38E-2 3.38E-2 6.75E-3 0.0 0.0 0.0 4297dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 9.83E-4 1.02E-3 1.03E-3 2.51E-5 0.0 0.0 0.0 4298dft:scfen 1 1 1 0.0 1.00E-3 2.00E-3 2.44E-3 2.44E-3 2.44E-3 2.44E-3 0.0 0.0 0.0 4299dft:scf 1 1 1 5.10E-2 5.45E-2 5.70E-2 5.89E-2 5.89E-2 5.89E-2 5.89E-2 0.0 0.0 0.0 4300dft:total 1 1 1 5.70E-2 6.10E-2 6.40E-2 6.66E-2 6.66E-2 6.66E-2 6.66E-2 0.0 0.0 0.0 4301 4302 The average no. of pstat calls per process was 2.49D+02 4303 with a timing overhead of 9.96D-05s 4304 4305 4306 Task times cpu: 0.1s wall: 0.1s 4307 4308 4309 NWChem Input Module 4310 ------------------- 4311 4312 4313 4314 NWChem DFT Module 4315 ----------------- 4316 4317 4318 4319 4320 Summary of "ao basis" -> "ao basis" (cartesian) 4321 ------------------------------------------------------------------------------ 4322 Tag Description Shells Functions and Types 4323 ---------------- ------------------------------ ------ --------------------- 4324 Ne user specified 6 15 3s2p1d 4325 4326 4327 int_init: cando_txs set to always be F 4328 Caching 1-el integrals 4329 4330 General Information 4331 ------------------- 4332 SCF calculation type: DFT 4333 Wavefunction type: closed shell. 4334 No. of atoms : 1 4335 No. of electrons : 10 4336 Alpha electrons : 5 4337 Beta electrons : 5 4338 Charge : 0 4339 Spin multiplicity: 1 4340 Use of symmetry is: off; symmetry adaption is: off 4341 Maximum number of iterations: 30 4342 This is a Direct SCF calculation. 4343 AO basis - number of functions: 15 4344 number of shells: 6 4345 Convergence on energy requested: 1.00D-06 4346 Convergence on density requested: 1.00D-05 4347 Convergence on gradient requested: 5.00D-04 4348 4349 XC Information 4350 -------------- 4351 Slater Exchange Functional 1.000 local 4352 VWN V Correlation Functional 1.000 local 4353 4354 Range-Separation Parameters 4355 --------------------------- 4356 Alpha : 0.19 4357 Beta : 0.46 4358 Gamma : 0.33 4359 Short-Range HF : F 4360 4361 Grid Information 4362 ---------------- 4363 Grid used for XC integration: medium 4364 Radial quadrature: Mura-Knowles 4365 Angular quadrature: Lebedev. 4366 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4367 --- ---------- --------- --------- --------- 4368 Ne 0.50 49 3.0 434 4369 Grid pruning is: on 4370 Number of quadrature shells: 49 4371 Spatial weights used: Erf1 4372 4373 Convergence Information 4374 ----------------------- 4375 Convergence aids based upon iterative change in 4376 total energy or number of iterations. 4377 Levelshifting, if invoked, occurs when the 4378 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4379 DIIS, if invoked, will attempt to extrapolate 4380 using up to (NFOCK): 10 stored Fock matrices. 4381 4382 Damping( 0%) Levelshifting(0.5) DIIS 4383 --------------- ------------------- --------------- 4384 dE on: start ASAP start 4385 dE off: 2 iters 30 iters 30 iters 4386 4387 4388 Screening Tolerance Information 4389 ------------------------------- 4390 Density screening/tol_rho: 1.00D-10 4391 AO Gaussian exp screening on grid/accAOfunc: 14 4392 CD Gaussian exp screening on grid/accCDfunc: 20 4393 XC Gaussian exp screening on grid/accXCfunc: 20 4394 Schwarz screening/accCoul: 1.00D-08 4395 4396 ================================== 4397 === Current Density Functional === 4398 ================================== 4399 4400 1.00000000 Hartree-Fock Exchange 4401 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) 4402 4403 Range-Separation Parameters 4404 --------------------------- 4405 Alpha : 0.19 4406 Beta : 0.46 4407 Gamma : 0.33 4408 Short-Range HF : F 4409 4410 Superposition of Atomic Density Guess 4411 ------------------------------------- 4412 4413 Sum of atomic energies: -128.50462544 4414 4415 Non-variational initial energy 4416 ------------------------------ 4417 4418 Total energy = -128.504625 4419 1-e energy = -182.542959 4420 2-e energy = 54.038334 4421 HOMO = -0.852610 4422 LUMO = 1.078259 4423 4424 Time after variat. SCF: 1.0 4425 Time prior to 1st pass: 1.0 4426 4427 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 4428 Record size in doubles = 12289 No. of grid_pts per rec = 3070 4429 Max. records in memory = 3 Max. recs in file = 253312716 4430 4431 4432 Memory utilization after 1st SCF pass: 4433 Heap Space remaining (MW): 13.07 13069846 4434 Stack Space remaining (MW): 13.11 13107024 4435 4436 convergence iter energy DeltaE RMS-Dens Diis-err time 4437 ---------------- ----- ----------------- --------- --------- --------- ------ 4438 d= 0,ls=0.0,diis 1 -128.4718460721 -1.28D+02 8.13D-03 6.59D-02 1.0 4439 d= 0,ls=0.0,diis 2 -128.4727240351 -8.78D-04 3.79D-03 1.13D-02 1.0 4440 d= 0,ls=0.0,diis 3 -128.4733319735 -6.08D-04 1.26D-03 2.56D-03 1.0 4441 d= 0,ls=0.0,diis 4 -128.4735105754 -1.79D-04 1.37D-05 3.83D-08 1.0 4442 d= 0,ls=0.0,diis 5 -128.4735105797 -4.33D-09 8.16D-07 1.20D-09 1.0 4443 4444 4445 Total DFT energy = -128.473510579730 4446 One electron energy = -182.290879816881 4447 Coulomb energy = 65.809201606227 4448 Exchange-Corr. energy = -11.991832369076 4449 Nuclear repulsion energy = 0.000000000000 4450 4451 Numeric. integr. density = 9.999999368727 4452 4453 Total iterative time = 0.1s 4454 4455 4456 4457 DFT Final Molecular Orbital Analysis 4458 ------------------------------------ 4459 4460 Vector 1 Occ=2.000000D+00 E=-3.100126D+01 4461 MO Center= 4.9D-18, 6.8D-18, 1.4D-18, r^2= 9.5D-03 4462 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4463 ----- ------------ --------------- ----- ------------ --------------- 4464 1 0.999332 1 Ne s 4465 4466 Vector 2 Occ=2.000000D+00 E=-1.489237D+00 4467 MO Center= -2.8D-17, -7.1D-17, -7.4D-17, r^2= 2.8D-01 4468 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4469 ----- ------------ --------------- ----- ------------ --------------- 4470 2 0.564460 1 Ne s 3 0.529835 1 Ne s 4471 1 -0.259505 1 Ne s 4472 4473 Vector 3 Occ=2.000000D+00 E=-6.007604D-01 4474 MO Center= 4.1D-17, -4.5D-17, -2.8D-17, r^2= 3.6D-01 4475 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4476 ----- ------------ --------------- ----- ------------ --------------- 4477 4 0.796455 1 Ne px 7 0.331102 1 Ne px 4478 4479 Vector 4 Occ=2.000000D+00 E=-6.007604D-01 4480 MO Center= 1.3D-17, 4.2D-17, 3.1D-17, r^2= 3.6D-01 4481 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4482 ----- ------------ --------------- ----- ------------ --------------- 4483 5 0.681473 1 Ne py 6 0.419272 1 Ne pz 4484 8 0.283302 1 Ne py 9 0.174300 1 Ne pz 4485 4486 Vector 5 Occ=2.000000D+00 E=-6.007604D-01 4487 MO Center= 2.6D-17, 3.8D-18, 9.5D-17, r^2= 3.6D-01 4488 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4489 ----- ------------ --------------- ----- ------------ --------------- 4490 6 0.677206 1 Ne pz 5 -0.422969 1 Ne py 4491 9 0.281528 1 Ne pz 8 -0.175836 1 Ne py 4492 4493 Vector 6 Occ=0.000000D+00 E= 9.248919D-01 4494 MO Center= -4.4D-16, -2.7D-16, 1.8D-16, r^2= 1.1D+00 4495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4496 ----- ------------ --------------- ----- ------------ --------------- 4497 7 0.857024 1 Ne px 4 -0.629455 1 Ne px 4498 8 0.497834 1 Ne py 9 -0.416143 1 Ne pz 4499 5 -0.365642 1 Ne py 6 0.305643 1 Ne pz 4500 4501 Vector 7 Occ=0.000000D+00 E= 9.248919D-01 4502 MO Center= -1.4D-16, 2.9D-16, 1.3D-16, r^2= 1.1D+00 4503 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4504 ----- ------------ --------------- ----- ------------ --------------- 4505 8 0.910263 1 Ne py 5 -0.668558 1 Ne py 4506 9 0.493194 1 Ne pz 6 -0.362235 1 Ne pz 4507 7 -0.289281 1 Ne px 4 0.212467 1 Ne px 4508 4509 Vector 8 Occ=0.000000D+00 E= 9.248919D-01 4510 MO Center= 1.6D-16, -5.6D-17, 1.7D-16, r^2= 1.1D+00 4511 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4512 ----- ------------ --------------- ----- ------------ --------------- 4513 9 0.859702 1 Ne pz 6 -0.631422 1 Ne pz 4514 7 0.580801 1 Ne px 4 -0.426579 1 Ne px 4515 8 -0.281222 1 Ne py 5 0.206548 1 Ne py 4516 4517 Vector 9 Occ=0.000000D+00 E= 1.196607D+00 4518 MO Center= 4.4D-16, 1.2D-16, -6.1D-16, r^2= 9.3D-01 4519 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4520 ----- ------------ --------------- ----- ------------ --------------- 4521 3 2.632737 1 Ne s 2 -1.478059 1 Ne s 4522 10 -0.552800 1 Ne dxx 13 -0.552800 1 Ne dyy 4523 15 -0.552800 1 Ne dzz 4524 4525 Vector 10 Occ=0.000000D+00 E= 2.792252D+00 4526 MO Center= -6.3D-18, -2.7D-17, 9.1D-17, r^2= 4.1D-01 4527 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4528 ----- ------------ --------------- ----- ------------ --------------- 4529 14 1.510074 1 Ne dyz 12 0.834351 1 Ne dxz 4530 4531 Vector 11 Occ=0.000000D+00 E= 2.792252D+00 4532 MO Center= -1.3D-16, -3.7D-17, 1.4D-16, r^2= 4.1D-01 4533 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4534 ----- ------------ --------------- ----- ------------ --------------- 4535 12 1.282550 1 Ne dxz 11 -0.861656 1 Ne dxy 4536 14 -0.780271 1 Ne dyz 4537 4538 Vector 12 Occ=0.000000D+00 E= 2.792252D+00 4539 MO Center= 4.4D-17, 1.0D-17, 2.9D-18, r^2= 4.1D-01 4540 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4541 ----- ------------ --------------- ----- ------------ --------------- 4542 13 -0.856575 1 Ne dyy 10 0.843166 1 Ne dxx 4543 11 0.300558 1 Ne dxy 4544 4545 Vector 13 Occ=0.000000D+00 E= 2.792252D+00 4546 MO Center= 3.3D-17, 1.4D-17, -1.1D-17, r^2= 4.1D-01 4547 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4548 ----- ------------ --------------- ----- ------------ --------------- 4549 11 1.465215 1 Ne dxy 12 0.804216 1 Ne dxz 4550 14 -0.303536 1 Ne dyz 13 0.191711 1 Ne dyy 4551 4552 Vector 14 Occ=0.000000D+00 E= 2.792252D+00 4553 MO Center= -3.7D-17, -2.4D-17, 2.1D-17, r^2= 4.1D-01 4554 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4555 ----- ------------ --------------- ----- ------------ --------------- 4556 15 0.997068 1 Ne dzz 10 -0.520743 1 Ne dxx 4557 13 -0.476325 1 Ne dyy 4558 4559 Vector 15 Occ=0.000000D+00 E= 4.962085D+00 4560 MO Center= 7.7D-18, -2.0D-17, -3.5D-17, r^2= 5.6D-01 4561 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4562 ----- ------------ --------------- ----- ------------ --------------- 4563 3 2.638867 1 Ne s 10 -1.413860 1 Ne dxx 4564 13 -1.413860 1 Ne dyy 15 -1.413860 1 Ne dzz 4565 1 -0.439411 1 Ne s 2 0.399395 1 Ne s 4566 4567 ----------------------- 4568 Performance information 4569 ----------------------- 4570 4571 Timer overhead = 5.00D-07 seconds/call 4572 4573 Nr. of calls CPU time (s) Wall time (s) GFlops 4574 --------------- ------------------- ------------------------------ ------------------- 4575Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 4576dft: 1-e 5 5 5 0.0 0.0 0.0 2.19E-4 2.21E-4 2.21E-4 4.43E-5 0.0 0.0 0.0 4577dft: gues 1 1 1 1.60E-2 1.72E-2 1.80E-2 1.85E-2 1.85E-2 1.85E-2 1.85E-2 0.0 0.0 0.0 4578dft: xc 5 5 5 4.40E-2 4.75E-2 4.90E-2 5.10E-2 5.10E-2 5.10E-2 1.02E-2 0.0 0.0 0.0 4579dft:xcrho 35 42 50 4.00E-3 5.50E-3 7.00E-3 4.67E-3 5.10E-3 5.40E-3 1.08E-4 0.0 0.0 0.0 4580dft:tabcd 35 42 50 5.00E-3 5.75E-3 7.00E-3 6.38E-3 6.55E-3 6.73E-3 1.35E-4 0.0 0.0 0.0 4581dft:ebf 35 42 50 3.00E-3 5.00E-3 8.00E-3 5.69E-3 6.39E-3 7.18E-3 1.44E-4 0.0 0.0 0.0 4582dft:excf 35 42 50 5.00E-3 6.00E-3 7.00E-3 5.30E-3 5.85E-3 6.19E-3 1.24E-4 0.0 0.0 0.0 4583dft:diag 6 6 6 0.0 0.0 0.0 2.89E-4 2.90E-4 2.92E-4 4.86E-5 0.0 0.0 0.0 4584dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.70E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 4585dft:bld12 5 5 5 0.0 0.0 0.0 4.69E-4 4.69E-4 4.69E-4 9.38E-5 0.0 0.0 0.0 4586dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.68E-3 1.68E-3 1.68E-3 3.37E-4 0.0 0.0 0.0 4587dft:fockb 5 5 5 4.50E-2 4.85E-2 5.00E-2 5.14E-2 5.14E-2 5.14E-2 1.03E-2 0.0 0.0 0.0 4588dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 9.86E-4 1.02E-3 1.04E-3 2.54E-5 0.0 0.0 0.0 4589dft:scfen 1 1 1 0.0 1.00E-3 2.00E-3 2.37E-3 2.37E-3 2.37E-3 2.37E-3 0.0 0.0 0.0 4590dft:scf 1 1 1 6.90E-2 7.12E-2 7.30E-2 7.69E-2 7.69E-2 7.69E-2 7.69E-2 0.0 0.0 0.0 4591dft:total 1 1 1 7.50E-2 7.67E-2 7.90E-2 8.44E-2 8.44E-2 8.44E-2 8.44E-2 0.0 0.0 0.0 4592 4593 The average no. of pstat calls per process was 2.49D+02 4594 with a timing overhead of 1.24D-04s 4595 4596 4597 Task times cpu: 0.1s wall: 0.1s 4598 4599 4600 NWChem Input Module 4601 ------------------- 4602 4603 4604 4605 NWChem DFT Module 4606 ----------------- 4607 4608 4609 4610 4611 Summary of "ao basis" -> "ao basis" (cartesian) 4612 ------------------------------------------------------------------------------ 4613 Tag Description Shells Functions and Types 4614 ---------------- ------------------------------ ------ --------------------- 4615 Ne user specified 6 15 3s2p1d 4616 4617 4618 int_init: cando_txs set to always be F 4619 Caching 1-el integrals 4620 4621 General Information 4622 ------------------- 4623 SCF calculation type: DFT 4624 Wavefunction type: closed shell. 4625 No. of atoms : 1 4626 No. of electrons : 10 4627 Alpha electrons : 5 4628 Beta electrons : 5 4629 Charge : 0 4630 Spin multiplicity: 1 4631 Use of symmetry is: off; symmetry adaption is: off 4632 Maximum number of iterations: 30 4633 This is a Direct SCF calculation. 4634 AO basis - number of functions: 15 4635 number of shells: 6 4636 Convergence on energy requested: 1.00D-06 4637 Convergence on density requested: 1.00D-05 4638 Convergence on gradient requested: 5.00D-04 4639 4640 XC Information 4641 -------------- 4642 Slater Exchange Functional 1.000 local 4643 VWN V Correlation Functional 1.000 local 4644 4645 Range-Separation Parameters 4646 --------------------------- 4647 Alpha : 0.50 4648 Beta : 0.50 4649 Gamma : 0.30 4650 Short-Range HF : F 4651 4652 Grid Information 4653 ---------------- 4654 Grid used for XC integration: medium 4655 Radial quadrature: Mura-Knowles 4656 Angular quadrature: Lebedev. 4657 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4658 --- ---------- --------- --------- --------- 4659 Ne 0.50 49 3.0 434 4660 Grid pruning is: on 4661 Number of quadrature shells: 49 4662 Spatial weights used: Erf1 4663 4664 Convergence Information 4665 ----------------------- 4666 Convergence aids based upon iterative change in 4667 total energy or number of iterations. 4668 Levelshifting, if invoked, occurs when the 4669 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4670 DIIS, if invoked, will attempt to extrapolate 4671 using up to (NFOCK): 10 stored Fock matrices. 4672 4673 Damping( 0%) Levelshifting(0.5) DIIS 4674 --------------- ------------------- --------------- 4675 dE on: start ASAP start 4676 dE off: 2 iters 30 iters 30 iters 4677 4678 4679 Screening Tolerance Information 4680 ------------------------------- 4681 Density screening/tol_rho: 1.00D-10 4682 AO Gaussian exp screening on grid/accAOfunc: 14 4683 CD Gaussian exp screening on grid/accCDfunc: 20 4684 XC Gaussian exp screening on grid/accXCfunc: 20 4685 Schwarz screening/accCoul: 1.00D-08 4686 4687 ================================== 4688 === Current Density Functional === 4689 ================================== 4690 4691 1.00000000 Hartree-Fock Exchange 4692 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) 4693 4694 Range-Separation Parameters 4695 --------------------------- 4696 Alpha : 0.50 4697 Beta : 0.50 4698 Gamma : 0.30 4699 Short-Range HF : F 4700 4701 Superposition of Atomic Density Guess 4702 ------------------------------------- 4703 4704 Sum of atomic energies: -128.50462544 4705 4706 Non-variational initial energy 4707 ------------------------------ 4708 4709 Total energy = -128.504625 4710 1-e energy = -182.542959 4711 2-e energy = 54.038334 4712 HOMO = -0.852610 4713 LUMO = 1.078259 4714 4715 Time after variat. SCF: 1.0 4716 Time prior to 1st pass: 1.0 4717 4718 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 4719 Record size in doubles = 12289 No. of grid_pts per rec = 3070 4720 Max. records in memory = 3 Max. recs in file = 253312716 4721 4722 4723 Memory utilization after 1st SCF pass: 4724 Heap Space remaining (MW): 13.07 13069846 4725 Stack Space remaining (MW): 13.11 13107024 4726 4727 convergence iter energy DeltaE RMS-Dens Diis-err time 4728 ---------------- ----- ----------------- --------- --------- --------- ------ 4729 d= 0,ls=0.0,diis 1 -128.0376836178 -1.28D+02 5.75D-03 7.64D-02 1.0 4730 d= 0,ls=0.0,diis 2 -128.0387044991 -1.02D-03 2.68D-03 6.06D-03 1.1 4731 d= 0,ls=0.0,diis 3 -128.0390593793 -3.55D-04 8.09D-04 1.11D-03 1.1 4732 d= 0,ls=0.0,diis 4 -128.0391346720 -7.53D-05 2.57D-05 2.32D-07 1.1 4733 d= 0,ls=0.0,diis 5 -128.0391346916 -1.96D-08 6.25D-07 9.66D-10 1.1 4734 4735 4736 Total DFT energy = -128.039134691592 4737 One electron energy = -182.294822451462 4738 Coulomb energy = 65.812552145940 4739 Exchange-Corr. energy = -11.556864386069 4740 Nuclear repulsion energy = 0.000000000000 4741 4742 Numeric. integr. density = 9.999999370165 4743 4744 Total iterative time = 0.0s 4745 4746 4747 4748 DFT Final Molecular Orbital Analysis 4749 ------------------------------------ 4750 4751 Vector 1 Occ=2.000000D+00 E=-3.157369D+01 4752 MO Center= -8.4D-18, -6.4D-18, -5.5D-18, r^2= 9.5D-03 4753 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4754 ----- ------------ --------------- ----- ------------ --------------- 4755 1 0.999014 1 Ne s 4756 4757 Vector 2 Occ=2.000000D+00 E=-1.680500D+00 4758 MO Center= 2.6D-16, 7.2D-17, 1.3D-16, r^2= 2.7D-01 4759 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4760 ----- ------------ --------------- ----- ------------ --------------- 4761 2 0.565792 1 Ne s 3 0.517484 1 Ne s 4762 1 -0.258885 1 Ne s 4763 4764 Vector 3 Occ=2.000000D+00 E=-7.249495D-01 4765 MO Center= -1.1D-16, 3.1D-17, -3.2D-16, r^2= 3.6D-01 4766 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4767 ----- ------------ --------------- ----- ------------ --------------- 4768 6 0.641929 1 Ne pz 4 0.393019 1 Ne px 4769 5 0.277954 1 Ne py 9 0.266482 1 Ne pz 4770 7 0.163153 1 Ne px 4771 4772 Vector 4 Occ=2.000000D+00 E=-7.249495D-01 4773 MO Center= -1.4D-16, 1.5D-16, 1.5D-17, r^2= 3.6D-01 4774 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4775 ----- ------------ --------------- ----- ------------ --------------- 4776 4 0.642851 1 Ne px 5 -0.433831 1 Ne py 4777 7 0.266865 1 Ne px 6 -0.205736 1 Ne pz 4778 8 -0.180095 1 Ne py 4779 4780 Vector 5 Occ=2.000000D+00 E=-7.249495D-01 4781 MO Center= -2.9D-17, -7.7D-20, 4.7D-17, r^2= 3.6D-01 4782 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4783 ----- ------------ --------------- ----- ------------ --------------- 4784 5 0.615083 1 Ne py 6 -0.435195 1 Ne pz 4785 4 0.275813 1 Ne px 8 0.255337 1 Ne py 4786 9 -0.180661 1 Ne pz 4787 4788 Vector 6 Occ=0.000000D+00 E= 1.011319D+00 4789 MO Center= 9.7D-17, -3.6D-16, 1.1D-16, r^2= 1.1D+00 4790 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4791 ----- ------------ --------------- ----- ------------ --------------- 4792 8 0.943334 1 Ne py 5 -0.692535 1 Ne py 4793 9 -0.391874 1 Ne pz 7 -0.335115 1 Ne px 4794 6 0.287689 1 Ne pz 4 0.246020 1 Ne px 4795 4796 Vector 7 Occ=0.000000D+00 E= 1.011319D+00 4797 MO Center= 3.4D-16, -2.6D-17, -1.9D-16, r^2= 1.1D+00 4798 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4799 ----- ------------ --------------- ----- ------------ --------------- 4800 7 0.872419 1 Ne px 4 -0.640475 1 Ne px 4801 9 -0.626221 1 Ne pz 6 0.459731 1 Ne pz 4802 4803 Vector 8 Occ=0.000000D+00 E= 1.011319D+00 4804 MO Center= 7.4D-18, -1.4D-16, -5.6D-17, r^2= 1.1D+00 4805 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4806 ----- ------------ --------------- ----- ------------ --------------- 4807 9 0.781043 1 Ne pz 6 -0.573392 1 Ne pz 4808 7 0.531346 1 Ne px 8 0.513215 1 Ne py 4809 4 -0.390080 1 Ne px 5 -0.376769 1 Ne py 4810 4811 Vector 9 Occ=0.000000D+00 E= 1.278865D+00 4812 MO Center= -4.1D-16, 3.5D-16, 1.6D-16, r^2= 9.3D-01 4813 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4814 ----- ------------ --------------- ----- ------------ --------------- 4815 3 2.654988 1 Ne s 2 -1.473788 1 Ne s 4816 10 -0.564258 1 Ne dxx 13 -0.564258 1 Ne dyy 4817 15 -0.564258 1 Ne dzz 4818 4819 Vector 10 Occ=0.000000D+00 E= 2.911795D+00 4820 MO Center= -2.0D-17, 1.3D-16, -1.4D-16, r^2= 4.1D-01 4821 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4822 ----- ------------ --------------- ----- ------------ --------------- 4823 12 1.357080 1 Ne dxz 11 -0.978462 1 Ne dxy 4824 14 0.414016 1 Ne dyz 4825 4826 Vector 11 Occ=0.000000D+00 E= 2.911795D+00 4827 MO Center= 1.4D-17, 1.3D-16, 9.1D-17, r^2= 4.1D-01 4828 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4829 ----- ------------ --------------- ----- ------------ --------------- 4830 14 1.641219 1 Ne dyz 11 0.471505 1 Ne dxy 4831 4832 Vector 12 Occ=0.000000D+00 E= 2.911795D+00 4833 MO Center= -2.5D-16, -2.9D-17, -2.4D-17, r^2= 4.1D-01 4834 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4835 ----- ------------ --------------- ----- ------------ --------------- 4836 11 1.111122 1 Ne dxy 12 0.995805 1 Ne dxz 4837 10 0.463531 1 Ne dxx 14 -0.343988 1 Ne dyz 4838 13 -0.283900 1 Ne dyy 15 -0.179631 1 Ne dzz 4839 4840 Vector 13 Occ=0.000000D+00 E= 2.911795D+00 4841 MO Center= -2.3D-16, 2.3D-16, 3.3D-17, r^2= 4.1D-01 4842 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4843 ----- ------------ --------------- ----- ------------ --------------- 4844 10 0.865049 1 Ne dxx 11 -0.759406 1 Ne dxy 4845 13 -0.524249 1 Ne dyy 12 -0.380414 1 Ne dxz 4846 15 -0.340801 1 Ne dzz 4847 4848 Vector 14 Occ=0.000000D+00 E= 2.911795D+00 4849 MO Center= 2.5D-17, 6.4D-17, -9.6D-18, r^2= 4.1D-01 4850 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4851 ----- ------------ --------------- ----- ------------ --------------- 4852 15 0.921996 1 Ne dzz 13 -0.784465 1 Ne dyy 4853 4854 Vector 15 Occ=0.000000D+00 E= 5.149414D+00 4855 MO Center= 7.0D-17, 5.5D-18, 4.8D-17, r^2= 5.5D-01 4856 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4857 ----- ------------ --------------- ----- ------------ --------------- 4858 3 2.618954 1 Ne s 10 -1.409316 1 Ne dxx 4859 13 -1.409316 1 Ne dyy 15 -1.409316 1 Ne dzz 4860 1 -0.440522 1 Ne s 2 0.413056 1 Ne s 4861 4862 ----------------------- 4863 Performance information 4864 ----------------------- 4865 4866 Timer overhead = 5.00D-07 seconds/call 4867 4868 Nr. of calls CPU time (s) Wall time (s) GFlops 4869 --------------- ------------------- ------------------------------ ------------------- 4870Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 4871dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.22E-4 2.23E-4 4.45E-5 0.0 0.0 0.0 4872dft: gues 1 1 1 1.60E-2 1.67E-2 1.80E-2 1.85E-2 1.85E-2 1.85E-2 1.85E-2 0.0 0.0 0.0 4873dft: xc 5 5 5 3.00E-2 3.12E-2 3.20E-2 3.31E-2 3.31E-2 3.31E-2 6.61E-3 0.0 0.0 0.0 4874dft:xcrho 35 42 45 0.0 1.50E-3 3.00E-3 2.27E-3 2.33E-3 2.40E-3 5.33E-5 0.0 0.0 0.0 4875dft:tabcd 35 42 45 0.0 9.99E-4 2.00E-3 1.61E-3 1.73E-3 2.03E-3 4.52E-5 0.0 0.0 0.0 4876dft:ebf 35 42 45 0.0 1.75E-3 3.00E-3 2.08E-3 2.15E-3 2.21E-3 4.92E-5 0.0 0.0 0.0 4877dft:excf 35 42 45 3.00E-3 5.00E-3 6.00E-3 3.04E-3 3.15E-3 3.25E-3 7.23E-5 0.0 0.0 0.0 4878dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.93E-4 2.93E-4 2.95E-4 4.92E-5 0.0 0.0 0.0 4879dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.79E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 4880dft:bld12 5 5 5 0.0 0.0 0.0 4.53E-4 4.53E-4 4.54E-4 9.08E-5 0.0 0.0 0.0 4881dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 1.64E-3 1.64E-3 1.64E-3 3.29E-4 0.0 0.0 0.0 4882dft:fockb 5 5 5 3.00E-2 3.12E-2 3.20E-2 3.35E-2 3.35E-2 3.35E-2 6.70E-3 0.0 0.0 0.0 4883dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.01E-3 1.05E-3 1.06E-3 2.59E-5 0.0 0.0 0.0 4884dft:scfen 1 1 1 0.0 1.00E-3 2.00E-3 2.45E-3 2.45E-3 2.45E-3 2.45E-3 0.0 0.0 0.0 4885dft:scf 1 1 1 5.20E-2 5.42E-2 5.70E-2 5.88E-2 5.88E-2 5.88E-2 5.88E-2 0.0 0.0 0.0 4886dft:total 1 1 1 5.70E-2 6.02E-2 6.30E-2 6.64E-2 6.64E-2 6.64E-2 6.64E-2 0.0 0.0 0.0 4887 4888 The average no. of pstat calls per process was 2.49D+02 4889 with a timing overhead of 1.24D-04s 4890 4891 4892 Task times cpu: 0.1s wall: 0.1s 4893 4894 4895 NWChem Input Module 4896 ------------------- 4897 4898 4899 4900 NWChem DFT Module 4901 ----------------- 4902 4903 4904 4905 4906 Summary of "ao basis" -> "ao basis" (cartesian) 4907 ------------------------------------------------------------------------------ 4908 Tag Description Shells Functions and Types 4909 ---------------- ------------------------------ ------ --------------------- 4910 Ne user specified 6 15 3s2p1d 4911 4912 4913 Caching 1-el integrals 4914 4915 General Information 4916 ------------------- 4917 SCF calculation type: DFT 4918 Wavefunction type: closed shell. 4919 No. of atoms : 1 4920 No. of electrons : 10 4921 Alpha electrons : 5 4922 Beta electrons : 5 4923 Charge : 0 4924 Spin multiplicity: 1 4925 Use of symmetry is: off; symmetry adaption is: off 4926 Maximum number of iterations: 30 4927 AO basis - number of functions: 15 4928 number of shells: 6 4929 Convergence on energy requested: 1.00D-06 4930 Convergence on density requested: 1.00D-05 4931 Convergence on gradient requested: 5.00D-04 4932 4933 XC Information 4934 -------------- 4935 Slater Exchange Functional 1.000 local 4936 VWN V Correlation Functional 1.000 local 4937 4938 Grid Information 4939 ---------------- 4940 Grid used for XC integration: medium 4941 Radial quadrature: Mura-Knowles 4942 Angular quadrature: Lebedev. 4943 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4944 --- ---------- --------- --------- --------- 4945 Ne 0.50 49 3.0 434 4946 Grid pruning is: on 4947 Number of quadrature shells: 49 4948 Spatial weights used: Erf1 4949 4950 Convergence Information 4951 ----------------------- 4952 Convergence aids based upon iterative change in 4953 total energy or number of iterations. 4954 Levelshifting, if invoked, occurs when the 4955 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4956 DIIS, if invoked, will attempt to extrapolate 4957 using up to (NFOCK): 10 stored Fock matrices. 4958 4959 Damping( 0%) Levelshifting(0.5) DIIS 4960 --------------- ------------------- --------------- 4961 dE on: start ASAP start 4962 dE off: 2 iters 30 iters 30 iters 4963 4964 4965 Screening Tolerance Information 4966 ------------------------------- 4967 Density screening/tol_rho: 1.00D-10 4968 AO Gaussian exp screening on grid/accAOfunc: 14 4969 CD Gaussian exp screening on grid/accCDfunc: 20 4970 XC Gaussian exp screening on grid/accXCfunc: 20 4971 Schwarz screening/accCoul: 1.00D-08 4972 4973 ================================== 4974 === Current Density Functional === 4975 ================================== 4976 4977 1.00000000 FT97 B Exchange (M Filatov, W Thiel, Mol.Phys. 91, 847 (1997) doi:10.1080/002689797170950) 4978 4979 Superposition of Atomic Density Guess 4980 ------------------------------------- 4981 4982 Sum of atomic energies: -128.50462544 4983 4984 Non-variational initial energy 4985 ------------------------------ 4986 4987 Total energy = -128.504625 4988 1-e energy = -182.542959 4989 2-e energy = 54.038334 4990 HOMO = -0.852610 4991 LUMO = 1.078259 4992 4993 Time after variat. SCF: 1.1 4994 Time prior to 1st pass: 1.1 4995 4996 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 4997 Record size in doubles = 12289 No. of grid_pts per rec = 3070 4998 Max. records in memory = 3 Max. recs in file = 253312716 4999 5000 5001 Memory utilization after 1st SCF pass: 5002 Heap Space remaining (MW): 13.07 13069003 5003 Stack Space remaining (MW): 13.11 13107024 5004 5005 convergence iter energy DeltaE RMS-Dens Diis-err time 5006 ---------------- ----- ----------------- --------- --------- --------- ------ 5007 d= 0,ls=0.0,diis 1 -128.5208531699 -1.29D+02 9.82D-03 6.95D-02 1.1 5008 d= 0,ls=0.0,diis 2 -128.5205710861 2.82D-04 6.35D-03 3.09D-02 1.1 5009 d= 0,ls=0.0,diis 3 -128.5223025359 -1.73D-03 2.02D-03 6.42D-03 1.1 5010 d= 0,ls=0.0,diis 4 -128.5227654118 -4.63D-04 7.60D-06 9.55D-08 1.2 5011 d= 0,ls=0.0,diis 5 -128.5227654185 -6.77D-09 5.10D-08 4.88D-12 1.2 5012 5013 5014 Total DFT energy = -128.522765418549 5015 One electron energy = -182.245634584843 5016 Coulomb energy = 65.757955307279 5017 Exchange-Corr. energy = -12.035086140986 5018 Nuclear repulsion energy = 0.000000000000 5019 5020 Numeric. integr. density = 9.999999361513 5021 5022 Total iterative time = 0.1s 5023 5024 5025 5026 DFT Final Molecular Orbital Analysis 5027 ------------------------------------ 5028 5029 Vector 1 Occ=2.000000D+00 E=-3.048447D+01 5030 MO Center= -4.8D-19, -6.5D-19, -2.4D-19, r^2= 9.5D-03 5031 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5032 ----- ------------ --------------- ----- ------------ --------------- 5033 1 0.999423 1 Ne s 5034 5035 Vector 2 Occ=2.000000D+00 E=-1.279874D+00 5036 MO Center= 1.9D-17, 2.0D-17, -7.0D-18, r^2= 2.7D-01 5037 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5038 ----- ------------ --------------- ----- ------------ --------------- 5039 2 0.567014 1 Ne s 3 0.526219 1 Ne s 5040 1 -0.259380 1 Ne s 5041 5042 Vector 3 Occ=2.000000D+00 E=-4.345697D-01 5043 MO Center= 5.8D-18, 4.9D-17, 3.3D-17, r^2= 3.6D-01 5044 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5045 ----- ------------ --------------- ----- ------------ --------------- 5046 5 0.664966 1 Ne py 6 0.393587 1 Ne pz 5047 8 0.278508 1 Ne py 4 0.209825 1 Ne px 5048 9 0.164846 1 Ne pz 5049 5050 Vector 4 Occ=2.000000D+00 E=-4.345697D-01 5051 MO Center= 2.5D-17, -8.2D-18, 1.2D-17, r^2= 3.6D-01 5052 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5053 ----- ------------ --------------- ----- ------------ --------------- 5054 4 0.491121 1 Ne px 6 0.464041 1 Ne pz 5055 5 -0.429631 1 Ne py 7 0.205697 1 Ne px 5056 9 0.194355 1 Ne pz 8 -0.179943 1 Ne py 5057 5058 Vector 5 Occ=2.000000D+00 E=-4.345697D-01 5059 MO Center= -8.8D-18, -5.0D-17, 3.1D-17, r^2= 3.6D-01 5060 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5061 ----- ------------ --------------- ----- ------------ --------------- 5062 4 0.596565 1 Ne px 6 -0.520454 1 Ne pz 5063 7 0.249860 1 Ne px 9 -0.217982 1 Ne pz 5064 5065 Vector 6 Occ=0.000000D+00 E= 8.226448D-01 5066 MO Center= -5.4D-18, -5.2D-16, 1.0D-16, r^2= 1.1D+00 5067 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5068 ----- ------------ --------------- ----- ------------ --------------- 5069 8 1.043551 1 Ne py 5 -0.768259 1 Ne py 5070 9 -0.254669 1 Ne pz 6 0.187486 1 Ne pz 5071 5072 Vector 7 Occ=0.000000D+00 E= 8.226448D-01 5073 MO Center= -1.5D-16, -1.2D-16, -5.1D-16, r^2= 1.1D+00 5074 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5075 ----- ------------ --------------- ----- ------------ --------------- 5076 9 1.014287 1 Ne pz 6 -0.746715 1 Ne pz 5077 7 0.257900 1 Ne px 8 0.242766 1 Ne py 5078 4 -0.189865 1 Ne px 5 -0.178724 1 Ne py 5079 5080 Vector 8 Occ=0.000000D+00 E= 8.226448D-01 5081 MO Center= 5.0D-16, -1.3D-17, -1.1D-16, r^2= 1.1D+00 5082 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5083 ----- ------------ --------------- ----- ------------ --------------- 5084 7 1.042758 1 Ne px 4 -0.767675 1 Ne px 5085 9 -0.246154 1 Ne pz 6 0.181218 1 Ne pz 5086 5087 Vector 9 Occ=0.000000D+00 E= 1.093114D+00 5088 MO Center= -3.4D-16, 5.8D-16, 5.9D-16, r^2= 9.2D-01 5089 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5090 ----- ------------ --------------- ----- ------------ --------------- 5091 3 2.614224 1 Ne s 2 -1.480006 1 Ne s 5092 10 -0.542435 1 Ne dxx 13 -0.542435 1 Ne dyy 5093 15 -0.542435 1 Ne dzz 5094 5095 Vector 10 Occ=0.000000D+00 E= 2.643348D+00 5096 MO Center= -2.0D-17, 1.6D-16, -3.4D-17, r^2= 4.1D-01 5097 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5098 ----- ------------ --------------- ----- ------------ --------------- 5099 13 0.872093 1 Ne dyy 10 -0.779241 1 Ne dxx 5100 12 0.369381 1 Ne dxz 14 -0.305734 1 Ne dyz 5101 5102 Vector 11 Occ=0.000000D+00 E= 2.643348D+00 5103 MO Center= 1.3D-16, -1.0D-16, -8.2D-17, r^2= 4.1D-01 5104 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5105 ----- ------------ --------------- ----- ------------ --------------- 5106 12 1.354561 1 Ne dxz 11 0.904442 1 Ne dxy 5107 14 -0.494052 1 Ne dyz 13 -0.171075 1 Ne dyy 5108 5109 Vector 12 Occ=0.000000D+00 E= 2.643348D+00 5110 MO Center= -2.9D-17, -6.8D-17, -1.4D-17, r^2= 4.1D-01 5111 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5112 ----- ------------ --------------- ----- ------------ --------------- 5113 11 1.427443 1 Ne dxy 12 -0.642924 1 Ne dxz 5114 14 0.614262 1 Ne dyz 10 -0.236535 1 Ne dxx 5115 5116 Vector 13 Occ=0.000000D+00 E= 2.643348D+00 5117 MO Center= 4.6D-17, 8.4D-17, -1.1D-17, r^2= 4.1D-01 5118 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5119 ----- ------------ --------------- ----- ------------ --------------- 5120 14 1.502972 1 Ne dyz 12 0.784375 1 Ne dxz 5121 11 -0.327914 1 Ne dxy 5122 5123 Vector 14 Occ=0.000000D+00 E= 2.643348D+00 5124 MO Center= -9.4D-17, -5.3D-17, 7.5D-17, r^2= 4.1D-01 5125 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5126 ----- ------------ --------------- ----- ------------ --------------- 5127 15 0.989767 1 Ne dzz 10 -0.556557 1 Ne dxx 5128 13 -0.433210 1 Ne dyy 14 -0.161851 1 Ne dyz 5129 5130 Vector 15 Occ=0.000000D+00 E= 4.784789D+00 5131 MO Center= -2.1D-17, 3.0D-17, 7.4D-18, r^2= 5.6D-01 5132 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5133 ----- ------------ --------------- ----- ------------ --------------- 5134 3 2.657925 1 Ne s 10 -1.417868 1 Ne dxx 5135 13 -1.417868 1 Ne dyy 15 -1.417868 1 Ne dzz 5136 1 -0.439238 1 Ne s 2 0.388415 1 Ne s 5137 5138 ----------------------- 5139 Performance information 5140 ----------------------- 5141 5142 Timer overhead = 6.00D-07 seconds/call 5143 5144 Nr. of calls CPU time (s) Wall time (s) GFlops 5145 --------------- ------------------- ------------------------------ ------------------- 5146Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 5147dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.24E-4 2.25E-4 4.50E-5 0.0 0.0 0.0 5148dft: gues 1 1 1 2.10E-2 2.22E-2 2.30E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 5149dft: xc 5 5 5 5.10E-2 5.27E-2 5.50E-2 5.76E-2 5.76E-2 5.76E-2 1.15E-2 0.0 0.0 0.0 5150dft:xcrho 35 42 50 0.0 5.75E-3 1.00E-2 4.85E-3 5.04E-3 5.17E-3 1.03E-4 0.0 0.0 0.0 5151dft:tabcd 35 42 50 6.00E-3 7.50E-3 9.00E-3 6.25E-3 6.39E-3 6.57E-3 1.31E-4 0.0 0.0 0.0 5152dft:ebf 35 42 50 4.00E-3 5.00E-3 7.00E-3 5.98E-3 6.33E-3 7.04E-3 1.41E-4 0.0 0.0 0.0 5153dft:excf 35 42 50 1.00E-3 4.00E-3 7.00E-3 5.22E-3 5.36E-3 5.50E-3 1.10E-4 0.0 0.0 0.0 5154dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.90E-4 2.91E-4 2.93E-4 4.88E-5 0.0 0.0 0.0 5155dft:vcoul 5 5 5 0.0 0.0 0.0 3.39E-5 3.59E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 5156dft:bld12 5 5 5 0.0 0.0 0.0 4.69E-4 4.70E-4 4.72E-4 9.43E-5 0.0 0.0 0.0 5157dft:diis 5 5 5 0.0 0.0 0.0 1.69E-3 1.69E-3 1.70E-3 3.40E-4 0.0 0.0 0.0 5158dft:fockb 5 5 5 5.10E-2 5.27E-2 5.50E-2 5.81E-2 5.81E-2 5.81E-2 1.16E-2 0.0 0.0 0.0 5159dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 9.97E-4 1.03E-3 1.05E-3 2.56E-5 0.0 0.0 0.0 5160dft:scfen 1 1 1 2.00E-3 2.00E-3 2.00E-3 2.42E-3 2.42E-3 2.42E-3 2.42E-3 0.0 0.0 0.0 5161dft:scf 1 1 1 8.00E-2 8.25E-2 8.60E-2 8.84E-2 8.84E-2 8.84E-2 8.84E-2 0.0 0.0 0.0 5162dft:total 1 1 1 9.20E-2 9.45E-2 9.90E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 5163 5164 The average no. of pstat calls per process was 2.49D+02 5165 with a timing overhead of 1.49D-04s 5166 5167 5168 Task times cpu: 0.1s wall: 0.1s 5169 5170 5171 NWChem Input Module 5172 ------------------- 5173 5174 5175 5176 NWChem DFT Module 5177 ----------------- 5178 5179 5180 5181 5182 Summary of "ao basis" -> "ao basis" (cartesian) 5183 ------------------------------------------------------------------------------ 5184 Tag Description Shells Functions and Types 5185 ---------------- ------------------------------ ------ --------------------- 5186 Ne user specified 6 15 3s2p1d 5187 5188 5189 Caching 1-el integrals 5190 5191 General Information 5192 ------------------- 5193 SCF calculation type: DFT 5194 Wavefunction type: closed shell. 5195 No. of atoms : 1 5196 No. of electrons : 10 5197 Alpha electrons : 5 5198 Beta electrons : 5 5199 Charge : 0 5200 Spin multiplicity: 1 5201 Use of symmetry is: off; symmetry adaption is: off 5202 Maximum number of iterations: 30 5203 AO basis - number of functions: 15 5204 number of shells: 6 5205 Convergence on energy requested: 1.00D-06 5206 Convergence on density requested: 1.00D-05 5207 Convergence on gradient requested: 5.00D-04 5208 5209 XC Information 5210 -------------- 5211 Slater Exchange Functional 1.000 local 5212 VWN V Correlation Functional 1.000 local 5213 5214 Grid Information 5215 ---------------- 5216 Grid used for XC integration: medium 5217 Radial quadrature: Mura-Knowles 5218 Angular quadrature: Lebedev. 5219 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 5220 --- ---------- --------- --------- --------- 5221 Ne 0.50 49 3.0 434 5222 Grid pruning is: on 5223 Number of quadrature shells: 49 5224 Spatial weights used: Erf1 5225 5226 Convergence Information 5227 ----------------------- 5228 Convergence aids based upon iterative change in 5229 total energy or number of iterations. 5230 Levelshifting, if invoked, occurs when the 5231 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 5232 DIIS, if invoked, will attempt to extrapolate 5233 using up to (NFOCK): 10 stored Fock matrices. 5234 5235 Damping( 0%) Levelshifting(0.5) DIIS 5236 --------------- ------------------- --------------- 5237 dE on: start ASAP start 5238 dE off: 2 iters 30 iters 30 iters 5239 5240 5241 Screening Tolerance Information 5242 ------------------------------- 5243 Density screening/tol_rho: 1.00D-10 5244 AO Gaussian exp screening on grid/accAOfunc: 14 5245 CD Gaussian exp screening on grid/accCDfunc: 20 5246 XC Gaussian exp screening on grid/accXCfunc: 20 5247 Schwarz screening/accCoul: 1.00D-08 5248 5249 ================================== 5250 === Current Density Functional === 5251 ================================== 5252 5253 1.00000000 GILL Exchange (PMW Gill, Mol.Phys. 89, 433 (1996) doi:10.1080/002689796173813) 5254 5255 Superposition of Atomic Density Guess 5256 ------------------------------------- 5257 5258 Sum of atomic energies: -128.50462544 5259 5260 Non-variational initial energy 5261 ------------------------------ 5262 5263 Total energy = -128.504625 5264 1-e energy = -182.542959 5265 2-e energy = 54.038334 5266 HOMO = -0.852610 5267 LUMO = 1.078259 5268 5269 Time after variat. SCF: 1.2 5270 Time prior to 1st pass: 1.2 5271 5272 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 5273 Record size in doubles = 12289 No. of grid_pts per rec = 3070 5274 Max. records in memory = 3 Max. recs in file = 253312716 5275 5276 5277 Memory utilization after 1st SCF pass: 5278 Heap Space remaining (MW): 13.07 13069003 5279 Stack Space remaining (MW): 13.11 13107024 5280 5281 convergence iter energy DeltaE RMS-Dens Diis-err time 5282 ---------------- ----- ----------------- --------- --------- --------- ------ 5283 d= 0,ls=0.0,diis 1 -128.5597865554 -1.29D+02 9.36D-03 9.03D-02 1.2 5284 d= 0,ls=0.0,diis 2 -128.5601954329 -4.09D-04 5.98D-03 1.98D-02 1.2 5285 d= 0,ls=0.0,diis 3 -128.5608888897 -6.93D-04 2.50D-03 9.90D-03 1.2 5286 d= 0,ls=0.0,diis 4 -128.5616007890 -7.12D-04 5.75D-06 6.90D-08 1.3 5287 d= 0,ls=0.0,diis 5 -128.5616007935 -4.49D-09 2.83D-07 1.15D-10 1.3 5288 5289 5290 Total DFT energy = -128.561600793490 5291 One electron energy = -182.303464383655 5292 Coulomb energy = 65.822610664627 5293 Exchange-Corr. energy = -12.080747074462 5294 Nuclear repulsion energy = 0.000000000000 5295 5296 Numeric. integr. density = 9.999999370678 5297 5298 Total iterative time = 0.1s 5299 5300 5301 5302 DFT Final Molecular Orbital Analysis 5303 ------------------------------------ 5304 5305 Vector 1 Occ=2.000000D+00 E=-3.049040D+01 5306 MO Center= -4.2D-18, -4.2D-18, 3.6D-19, r^2= 9.5D-03 5307 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5308 ----- ------------ --------------- ----- ------------ --------------- 5309 1 0.999101 1 Ne s 5310 5311 Vector 2 Occ=2.000000D+00 E=-1.281859D+00 5312 MO Center= 1.4D-17, 2.7D-17, -2.9D-17, r^2= 2.8D-01 5313 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5314 ----- ------------ --------------- ----- ------------ --------------- 5315 2 0.563882 1 Ne s 3 0.532111 1 Ne s 5316 1 -0.259775 1 Ne s 5317 5318 Vector 3 Occ=2.000000D+00 E=-4.449775D-01 5319 MO Center= -2.0D-17, -1.7D-17, -6.7D-18, r^2= 3.6D-01 5320 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5321 ----- ------------ --------------- ----- ------------ --------------- 5322 4 0.756078 1 Ne px 7 0.313674 1 Ne px 5323 5 -0.268927 1 Ne py 5324 5325 Vector 4 Occ=2.000000D+00 E=-4.449775D-01 5326 MO Center= 4.6D-17, 7.8D-17, 1.0D-19, r^2= 3.6D-01 5327 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5328 ----- ------------ --------------- ----- ------------ --------------- 5329 5 0.631017 1 Ne py 6 0.442684 1 Ne pz 5330 8 0.261790 1 Ne py 4 0.223222 1 Ne px 5331 9 0.183656 1 Ne pz 5332 5333 Vector 5 Occ=2.000000D+00 E=-4.449775D-01 5334 MO Center= 5.7D-18, 4.7D-18, 8.0D-17, r^2= 3.6D-01 5335 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5336 ----- ------------ --------------- ----- ------------ --------------- 5337 6 0.669333 1 Ne pz 5 -0.416504 1 Ne py 5338 9 0.277686 1 Ne pz 8 -0.172795 1 Ne py 5339 5340 Vector 6 Occ=0.000000D+00 E= 8.117231D-01 5341 MO Center= -6.5D-17, 6.5D-17, -6.2D-17, r^2= 1.1D+00 5342 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5343 ----- ------------ --------------- ----- ------------ --------------- 5344 7 0.757753 1 Ne px 9 0.583239 1 Ne pz 5345 4 -0.556186 1 Ne px 8 -0.491420 1 Ne py 5346 6 -0.428094 1 Ne pz 5 0.360699 1 Ne py 5347 5348 Vector 7 Occ=0.000000D+00 E= 8.117231D-01 5349 MO Center= 2.6D-16, 1.6D-17, -2.0D-16, r^2= 1.1D+00 5350 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5351 ----- ------------ --------------- ----- ------------ --------------- 5352 9 0.846108 1 Ne pz 7 -0.663039 1 Ne px 5353 6 -0.621038 1 Ne pz 4 0.486666 1 Ne px 5354 5355 Vector 8 Occ=0.000000D+00 E= 8.117231D-01 5356 MO Center= 1.9D-16, 5.0D-16, 2.0D-16, r^2= 1.1D+00 5357 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5358 ----- ------------ --------------- ----- ------------ --------------- 5359 8 0.956048 1 Ne py 5 -0.701733 1 Ne py 5360 7 0.376882 1 Ne px 9 0.315886 1 Ne pz 5361 4 -0.276629 1 Ne px 6 -0.231858 1 Ne pz 5362 5363 Vector 9 Occ=0.000000D+00 E= 1.080908D+00 5364 MO Center= -3.4D-16, -5.6D-16, 1.9D-16, r^2= 9.2D-01 5365 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5366 ----- ------------ --------------- ----- ------------ --------------- 5367 3 2.613098 1 Ne s 2 -1.481216 1 Ne s 5368 10 -0.542440 1 Ne dxx 13 -0.542440 1 Ne dyy 5369 15 -0.542440 1 Ne dzz 5370 5371 Vector 10 Occ=0.000000D+00 E= 2.637920D+00 5372 MO Center= 2.5D-17, -9.8D-17, 1.1D-16, r^2= 4.1D-01 5373 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5374 ----- ------------ --------------- ----- ------------ --------------- 5375 14 1.692468 1 Ne dyz 11 0.296097 1 Ne dxy 5376 5377 Vector 11 Occ=0.000000D+00 E= 2.637920D+00 5378 MO Center= 4.0D-17, 1.2D-17, 1.0D-16, r^2= 4.1D-01 5379 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5380 ----- ------------ --------------- ----- ------------ --------------- 5381 12 1.341854 1 Ne dxz 11 -1.014796 1 Ne dxy 5382 14 0.265795 1 Ne dyz 13 0.160208 1 Ne dyy 5383 10 -0.154214 1 Ne dxx 5384 5385 Vector 12 Occ=0.000000D+00 E= 2.637920D+00 5386 MO Center= -3.6D-17, 3.3D-16, -1.1D-17, r^2= 4.1D-01 5387 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5388 ----- ------------ --------------- ----- ------------ --------------- 5389 10 0.774224 1 Ne dxx 13 -0.771838 1 Ne dyy 5390 11 -0.716155 1 Ne dxy 12 -0.222449 1 Ne dxz 5391 14 0.217518 1 Ne dyz 5392 5393 Vector 13 Occ=0.000000D+00 E= 2.637920D+00 5394 MO Center= 8.1D-17, -1.2D-16, -8.2D-17, r^2= 4.1D-01 5395 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5396 ----- ------------ --------------- ----- ------------ --------------- 5397 11 1.170034 1 Ne dxy 12 1.061306 1 Ne dxz 5398 10 0.374533 1 Ne dxx 13 -0.328663 1 Ne dyy 5399 5400 Vector 14 Occ=0.000000D+00 E= 2.637920D+00 5401 MO Center= -7.5D-17, 3.5D-17, -1.2D-16, r^2= 4.1D-01 5402 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5403 ----- ------------ --------------- ----- ------------ --------------- 5404 15 0.996569 1 Ne dzz 13 -0.519523 1 Ne dyy 5405 10 -0.477046 1 Ne dxx 5406 5407 Vector 15 Occ=0.000000D+00 E= 4.775723D+00 5408 MO Center= -1.9D-17, 1.9D-18, 2.9D-17, r^2= 5.6D-01 5409 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5410 ----- ------------ --------------- ----- ------------ --------------- 5411 3 2.657863 1 Ne s 10 -1.417869 1 Ne dxx 5412 13 -1.417869 1 Ne dyy 15 -1.417869 1 Ne dzz 5413 1 -0.439724 1 Ne s 2 0.388354 1 Ne s 5414 5415 ----------------------- 5416 Performance information 5417 ----------------------- 5418 5419 Timer overhead = 4.00D-07 seconds/call 5420 5421 Nr. of calls CPU time (s) Wall time (s) GFlops 5422 --------------- ------------------- ------------------------------ ------------------- 5423Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 5424dft: 1-e 5 5 5 0.0 2.50E-4 9.99E-4 2.24E-4 2.33E-4 2.42E-4 4.84E-5 0.0 0.0 0.0 5425dft: gues 1 1 1 2.20E-2 2.27E-2 2.30E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 5426dft: xc 5 5 5 5.10E-2 5.25E-2 5.40E-2 5.58E-2 5.58E-2 5.58E-2 1.12E-2 0.0 0.0 0.0 5427dft:xcrho 35 42 50 4.00E-3 4.25E-3 5.00E-3 4.86E-3 5.06E-3 5.27E-3 1.05E-4 0.0 0.0 0.0 5428dft:tabcd 35 42 50 3.00E-3 5.25E-3 8.00E-3 6.18E-3 6.44E-3 6.76E-3 1.35E-4 0.0 0.0 0.0 5429dft:ebf 35 42 50 6.00E-3 7.50E-3 9.00E-3 5.91E-3 6.35E-3 6.98E-3 1.40E-4 0.0 0.0 0.0 5430dft:excf 35 42 50 2.00E-3 3.75E-3 5.00E-3 2.81E-3 2.94E-3 3.05E-3 6.11E-5 0.0 0.0 0.0 5431dft:diag 6 6 6 0.0 0.0 0.0 2.89E-4 2.90E-4 2.91E-4 4.85E-5 0.0 0.0 0.0 5432dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.71E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 5433dft:bld12 5 5 5 0.0 0.0 0.0 4.73E-4 4.73E-4 4.74E-4 9.48E-5 0.0 0.0 0.0 5434dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.28E-3 2.28E-3 2.28E-3 4.57E-4 0.0 0.0 0.0 5435dft:fockb 5 5 5 5.10E-2 5.30E-2 5.50E-2 5.62E-2 5.62E-2 5.62E-2 1.12E-2 0.0 0.0 0.0 5436dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.00E-3 1.04E-3 1.06E-3 2.59E-5 0.0 0.0 0.0 5437dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.42E-3 2.42E-3 2.42E-3 2.42E-3 0.0 0.0 0.0 5438dft:scf 1 1 1 7.90E-2 8.17E-2 8.50E-2 8.73E-2 8.73E-2 8.73E-2 8.73E-2 0.0 0.0 0.0 5439dft:total 1 1 1 9.00E-2 9.40E-2 9.70E-2 1.00E-1 1.00E-1 1.00E-1 1.00E-1 0.0 0.0 0.0 5440 5441 The average no. of pstat calls per process was 2.49D+02 5442 with a timing overhead of 9.96D-05s 5443 5444 5445 Task times cpu: 0.1s wall: 0.1s 5446 5447 5448 NWChem Input Module 5449 ------------------- 5450 5451 5452 5453 NWChem DFT Module 5454 ----------------- 5455 5456 5457 5458 5459 Summary of "ao basis" -> "ao basis" (cartesian) 5460 ------------------------------------------------------------------------------ 5461 Tag Description Shells Functions and Types 5462 ---------------- ------------------------------ ------ --------------------- 5463 Ne user specified 6 15 3s2p1d 5464 5465 5466 Caching 1-el integrals 5467 5468 General Information 5469 ------------------- 5470 SCF calculation type: DFT 5471 Wavefunction type: closed shell. 5472 No. of atoms : 1 5473 No. of electrons : 10 5474 Alpha electrons : 5 5475 Beta electrons : 5 5476 Charge : 0 5477 Spin multiplicity: 1 5478 Use of symmetry is: off; symmetry adaption is: off 5479 Maximum number of iterations: 30 5480 AO basis - number of functions: 15 5481 number of shells: 6 5482 Convergence on energy requested: 1.00D-06 5483 Convergence on density requested: 1.00D-05 5484 Convergence on gradient requested: 5.00D-04 5485 5486 XC Information 5487 -------------- 5488 Slater Exchange Functional 1.000 local 5489 VWN V Correlation Functional 1.000 local 5490 5491 Grid Information 5492 ---------------- 5493 Grid used for XC integration: medium 5494 Radial quadrature: Mura-Knowles 5495 Angular quadrature: Lebedev. 5496 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 5497 --- ---------- --------- --------- --------- 5498 Ne 0.50 49 3.0 434 5499 Grid pruning is: on 5500 Number of quadrature shells: 49 5501 Spatial weights used: Erf1 5502 5503 Convergence Information 5504 ----------------------- 5505 Convergence aids based upon iterative change in 5506 total energy or number of iterations. 5507 Levelshifting, if invoked, occurs when the 5508 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 5509 DIIS, if invoked, will attempt to extrapolate 5510 using up to (NFOCK): 10 stored Fock matrices. 5511 5512 Damping( 0%) Levelshifting(0.5) DIIS 5513 --------------- ------------------- --------------- 5514 dE on: start ASAP start 5515 dE off: 2 iters 30 iters 30 iters 5516 5517 5518 Screening Tolerance Information 5519 ------------------------------- 5520 Density screening/tol_rho: 1.00D-10 5521 AO Gaussian exp screening on grid/accAOfunc: 14 5522 CD Gaussian exp screening on grid/accCDfunc: 20 5523 XC Gaussian exp screening on grid/accXCfunc: 20 5524 Schwarz screening/accCoul: 1.00D-08 5525 5526 ================================== 5527 === Current Density Functional === 5528 ================================== 5529 5530 1.00000000 PBE Exchange (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) 5531 5532 Superposition of Atomic Density Guess 5533 ------------------------------------- 5534 5535 Sum of atomic energies: -128.50462544 5536 5537 Non-variational initial energy 5538 ------------------------------ 5539 5540 Total energy = -128.504625 5541 1-e energy = -182.542959 5542 2-e energy = 54.038334 5543 HOMO = -0.852610 5544 LUMO = 1.078259 5545 5546 Time after variat. SCF: 1.3 5547 Time prior to 1st pass: 1.3 5548 5549 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 5550 Record size in doubles = 12289 No. of grid_pts per rec = 3070 5551 Max. records in memory = 3 Max. recs in file = 253312716 5552 5553 5554 Memory utilization after 1st SCF pass: 5555 Heap Space remaining (MW): 13.07 13069003 5556 Stack Space remaining (MW): 13.11 13107024 5557 5558 convergence iter energy DeltaE RMS-Dens Diis-err time 5559 ---------------- ----- ----------------- --------- --------- --------- ------ 5560 d= 0,ls=0.0,diis 1 -128.4837734421 -1.28D+02 1.10D-02 9.68D-02 1.3 5561 d= 0,ls=0.0,diis 2 -128.4835397910 2.34D-04 7.35D-03 3.68D-02 1.3 5562 d= 0,ls=0.0,diis 3 -128.4853515464 -1.81D-03 2.63D-03 1.10D-02 1.3 5563 d= 0,ls=0.0,diis 4 -128.4861433706 -7.92D-04 9.37D-06 1.63D-07 1.4 5564 d= 0,ls=0.0,diis 5 -128.4861433819 -1.13D-08 3.51D-07 2.03D-10 1.4 5565 5566 5567 Total DFT energy = -128.486143381909 5568 One electron energy = -182.230348249021 5569 Coulomb energy = 65.739641900849 5570 Exchange-Corr. energy = -11.995437033737 5571 Nuclear repulsion energy = 0.000000000000 5572 5573 Numeric. integr. density = 9.999999360786 5574 5575 Total iterative time = 0.1s 5576 5577 5578 5579 DFT Final Molecular Orbital Analysis 5580 ------------------------------------ 5581 5582 Vector 1 Occ=2.000000D+00 E=-3.048173D+01 5583 MO Center= -4.0D-18, -7.2D-18, 3.5D-19, r^2= 9.5D-03 5584 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5585 ----- ------------ --------------- ----- ------------ --------------- 5586 1 0.999119 1 Ne s 5587 5588 Vector 2 Occ=2.000000D+00 E=-1.279770D+00 5589 MO Center= 3.7D-17, -4.9D-18, 3.3D-17, r^2= 2.8D-01 5590 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5591 ----- ------------ --------------- ----- ------------ --------------- 5592 2 0.565060 1 Ne s 3 0.532277 1 Ne s 5593 1 -0.260062 1 Ne s 5594 5595 Vector 3 Occ=2.000000D+00 E=-4.422997D-01 5596 MO Center= 1.4D-17, 3.0D-18, 6.0D-18, r^2= 3.6D-01 5597 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5598 ----- ------------ --------------- ----- ------------ --------------- 5599 6 -0.537694 1 Ne pz 5 0.495765 1 Ne py 5600 4 -0.325582 1 Ne px 9 -0.225363 1 Ne pz 5601 8 0.207789 1 Ne py 5602 5603 Vector 4 Occ=2.000000D+00 E=-4.422997D-01 5604 MO Center= 1.5D-17, 1.1D-17, -1.1D-16, r^2= 3.6D-01 5605 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5606 ----- ------------ --------------- ----- ------------ --------------- 5607 5 0.627566 1 Ne py 6 0.446988 1 Ne pz 5608 8 0.263031 1 Ne py 4 0.217404 1 Ne px 5609 9 0.187345 1 Ne pz 5610 5611 Vector 5 Occ=2.000000D+00 E=-4.422997D-01 5612 MO Center= 1.5D-17, -8.1D-18, 1.9D-18, r^2= 3.6D-01 5613 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5614 ----- ------------ --------------- ----- ------------ --------------- 5615 4 0.698308 1 Ne px 6 -0.389857 1 Ne pz 5616 7 0.292681 1 Ne px 9 -0.163400 1 Ne pz 5617 5618 Vector 6 Occ=0.000000D+00 E= 8.026854D-01 5619 MO Center= 2.8D-16, -9.2D-17, 6.8D-16, r^2= 1.1D+00 5620 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5621 ----- ------------ --------------- ----- ------------ --------------- 5622 9 0.982040 1 Ne pz 6 -0.723137 1 Ne pz 5623 7 0.410720 1 Ne px 4 -0.302439 1 Ne px 5624 5625 Vector 7 Occ=0.000000D+00 E= 8.026854D-01 5626 MO Center= 2.0D-16, 4.3D-17, -1.0D-16, r^2= 1.1D+00 5627 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5628 ----- ------------ --------------- ----- ------------ --------------- 5629 7 0.970997 1 Ne px 4 -0.715005 1 Ne px 5630 9 -0.364835 1 Ne pz 8 0.279581 1 Ne py 5631 6 0.268650 1 Ne pz 5 -0.205873 1 Ne py 5632 5633 Vector 8 Occ=0.000000D+00 E= 8.026854D-01 5634 MO Center= -5.1D-17, 2.9D-16, 3.0D-17, r^2= 1.1D+00 5635 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5636 ----- ------------ --------------- ----- ------------ --------------- 5637 8 1.027097 1 Ne py 5 -0.756315 1 Ne py 5638 9 0.237902 1 Ne pz 7 -0.206347 1 Ne px 5639 6 -0.175182 1 Ne pz 4 0.151946 1 Ne px 5640 5641 Vector 9 Occ=0.000000D+00 E= 1.078193D+00 5642 MO Center= -4.3D-16, -1.4D-16, -8.3D-16, r^2= 9.2D-01 5643 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5644 ----- ------------ --------------- ----- ------------ --------------- 5645 3 2.618899 1 Ne s 2 -1.480063 1 Ne s 5646 10 -0.545361 1 Ne dxx 13 -0.545361 1 Ne dyy 5647 15 -0.545361 1 Ne dzz 5648 5649 Vector 10 Occ=0.000000D+00 E= 2.644805D+00 5650 MO Center= 3.6D-17, -1.1D-16, -1.6D-16, r^2= 4.1D-01 5651 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5652 ----- ------------ --------------- ----- ------------ --------------- 5653 14 1.397072 1 Ne dyz 12 -0.918952 1 Ne dxz 5654 11 0.442062 1 Ne dxy 5655 5656 Vector 11 Occ=0.000000D+00 E= 2.644805D+00 5657 MO Center= 4.3D-18, 1.8D-16, -1.7D-17, r^2= 4.1D-01 5658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5659 ----- ------------ --------------- ----- ------------ --------------- 5660 11 1.559195 1 Ne dxy 14 -0.649345 1 Ne dyz 5661 12 -0.241852 1 Ne dxz 10 -0.158237 1 Ne dxx 5662 5663 Vector 12 Occ=0.000000D+00 E= 2.644805D+00 5664 MO Center= -1.7D-17, 1.9D-17, -1.9D-17, r^2= 4.1D-01 5665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5666 ----- ------------ --------------- ----- ------------ --------------- 5667 13 0.921587 1 Ne dyy 10 -0.744235 1 Ne dxx 5668 14 0.239797 1 Ne dyz 12 0.204213 1 Ne dxz 5669 11 -0.177402 1 Ne dxy 15 -0.177351 1 Ne dzz 5670 5671 Vector 13 Occ=0.000000D+00 E= 2.644805D+00 5672 MO Center= 6.4D-17, 6.6D-18, -7.6D-17, r^2= 4.1D-01 5673 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5674 ----- ------------ --------------- ----- ------------ --------------- 5675 12 1.430942 1 Ne dxz 14 0.754185 1 Ne dyz 5676 11 0.578153 1 Ne dxy 5677 5678 Vector 14 Occ=0.000000D+00 E= 2.644805D+00 5679 MO Center= 4.3D-17, 2.4D-17, 2.3D-16, r^2= 4.1D-01 5680 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5681 ----- ------------ --------------- ----- ------------ --------------- 5682 15 0.982631 1 Ne dzz 10 -0.639276 1 Ne dxx 5683 13 -0.343355 1 Ne dyy 5684 5685 Vector 15 Occ=0.000000D+00 E= 4.778551D+00 5686 MO Center= -9.2D-18, -4.0D-17, -1.1D-17, r^2= 5.6D-01 5687 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5688 ----- ------------ --------------- ----- ------------ --------------- 5689 3 2.652114 1 Ne s 10 -1.416747 1 Ne dxx 5690 13 -1.416747 1 Ne dyy 15 -1.416747 1 Ne dzz 5691 1 -0.439533 1 Ne s 2 0.391027 1 Ne s 5692 5693 ----------------------- 5694 Performance information 5695 ----------------------- 5696 5697 Timer overhead = 4.00D-07 seconds/call 5698 5699 Nr. of calls CPU time (s) Wall time (s) GFlops 5700 --------------- ------------------- ------------------------------ ------------------- 5701Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 5702dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.25E-4 2.26E-4 4.51E-5 0.0 0.0 0.0 5703dft: gues 1 1 1 2.20E-2 2.25E-2 2.30E-2 2.40E-2 2.40E-2 2.40E-2 2.40E-2 0.0 0.0 0.0 5704dft: xc 5 5 5 5.30E-2 5.30E-2 5.30E-2 5.49E-2 5.49E-2 5.49E-2 1.10E-2 0.0 0.0 0.0 5705dft:xcrho 35 42 50 4.00E-3 5.50E-3 8.00E-3 4.85E-3 5.03E-3 5.24E-3 1.05E-4 0.0 0.0 0.0 5706dft:tabcd 35 42 50 3.00E-3 6.50E-3 8.00E-3 6.20E-3 6.40E-3 6.74E-3 1.35E-4 0.0 0.0 0.0 5707dft:ebf 35 42 50 4.00E-3 5.25E-3 6.00E-3 5.87E-3 6.30E-3 6.86E-3 1.37E-4 0.0 0.0 0.0 5708dft:excf 35 42 50 1.00E-3 2.25E-3 4.00E-3 2.85E-3 2.94E-3 3.08E-3 6.16E-5 0.0 0.0 0.0 5709dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.91E-4 2.92E-4 2.93E-4 4.88E-5 0.0 0.0 0.0 5710dft:vcoul 5 5 5 0.0 0.0 0.0 3.46E-5 3.67E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 5711dft:bld12 5 5 5 0.0 0.0 0.0 4.66E-4 4.67E-4 4.69E-4 9.38E-5 0.0 0.0 0.0 5712dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.68E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 5713dft:fockb 5 5 5 5.30E-2 5.30E-2 5.30E-2 5.53E-2 5.53E-2 5.54E-2 1.11E-2 0.0 0.0 0.0 5714dft:dgemm 41 41 41 0.0 0.0 0.0 9.84E-4 1.02E-3 1.04E-3 2.53E-5 0.0 0.0 0.0 5715dft:scfen 1 1 1 0.0 1.50E-3 2.00E-3 2.45E-3 2.45E-3 2.45E-3 2.45E-3 0.0 0.0 0.0 5716dft:scf 1 1 1 7.90E-2 8.02E-2 8.10E-2 8.64E-2 8.64E-2 8.64E-2 8.64E-2 0.0 0.0 0.0 5717dft:total 1 1 1 9.00E-2 9.17E-2 9.30E-2 9.94E-2 9.94E-2 9.94E-2 9.94E-2 0.0 0.0 0.0 5718 5719 The average no. of pstat calls per process was 2.49D+02 5720 with a timing overhead of 9.96D-05s 5721 5722 5723 Task times cpu: 0.1s wall: 0.1s 5724 5725 5726 NWChem Input Module 5727 ------------------- 5728 5729 5730 5731 NWChem DFT Module 5732 ----------------- 5733 5734 5735 5736 5737 Summary of "ao basis" -> "ao basis" (cartesian) 5738 ------------------------------------------------------------------------------ 5739 Tag Description Shells Functions and Types 5740 ---------------- ------------------------------ ------ --------------------- 5741 Ne user specified 6 15 3s2p1d 5742 5743 5744 Caching 1-el integrals 5745 5746 General Information 5747 ------------------- 5748 SCF calculation type: DFT 5749 Wavefunction type: closed shell. 5750 No. of atoms : 1 5751 No. of electrons : 10 5752 Alpha electrons : 5 5753 Beta electrons : 5 5754 Charge : 0 5755 Spin multiplicity: 1 5756 Use of symmetry is: off; symmetry adaption is: off 5757 Maximum number of iterations: 30 5758 AO basis - number of functions: 15 5759 number of shells: 6 5760 Convergence on energy requested: 1.00D-06 5761 Convergence on density requested: 1.00D-05 5762 Convergence on gradient requested: 5.00D-04 5763 5764 XC Information 5765 -------------- 5766 Slater Exchange Functional 1.000 local 5767 VWN V Correlation Functional 1.000 local 5768 5769 Grid Information 5770 ---------------- 5771 Grid used for XC integration: medium 5772 Radial quadrature: Mura-Knowles 5773 Angular quadrature: Lebedev. 5774 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 5775 --- ---------- --------- --------- --------- 5776 Ne 0.50 49 3.0 434 5777 Grid pruning is: on 5778 Number of quadrature shells: 49 5779 Spatial weights used: Erf1 5780 5781 Convergence Information 5782 ----------------------- 5783 Convergence aids based upon iterative change in 5784 total energy or number of iterations. 5785 Levelshifting, if invoked, occurs when the 5786 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 5787 DIIS, if invoked, will attempt to extrapolate 5788 using up to (NFOCK): 10 stored Fock matrices. 5789 5790 Damping( 0%) Levelshifting(0.5) DIIS 5791 --------------- ------------------- --------------- 5792 dE on: start ASAP start 5793 dE off: 2 iters 30 iters 30 iters 5794 5795 5796 Screening Tolerance Information 5797 ------------------------------- 5798 Density screening/tol_rho: 1.00D-10 5799 AO Gaussian exp screening on grid/accAOfunc: 14 5800 CD Gaussian exp screening on grid/accCDfunc: 20 5801 XC Gaussian exp screening on grid/accXCfunc: 20 5802 Schwarz screening/accCoul: 1.00D-08 5803 5804 ================================== 5805 === Current Density Functional === 5806 ================================== 5807 5808 1.00000000 SOGGA Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) 5809 5810 Superposition of Atomic Density Guess 5811 ------------------------------------- 5812 5813 Sum of atomic energies: -128.50462544 5814 5815 Non-variational initial energy 5816 ------------------------------ 5817 5818 Total energy = -128.504625 5819 1-e energy = -182.542959 5820 2-e energy = 54.038334 5821 HOMO = -0.852610 5822 LUMO = 1.078259 5823 5824 Time after variat. SCF: 1.4 5825 Time prior to 1st pass: 1.4 5826 5827 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 5828 Record size in doubles = 12289 No. of grid_pts per rec = 3070 5829 Max. records in memory = 3 Max. recs in file = 253312716 5830 5831 5832 Memory utilization after 1st SCF pass: 5833 Heap Space remaining (MW): 13.07 13069003 5834 Stack Space remaining (MW): 13.11 13107024 5835 5836 convergence iter energy DeltaE RMS-Dens Diis-err time 5837 ---------------- ----- ----------------- --------- --------- --------- ------ 5838 d= 0,ls=0.0,diis 1 -128.0750335773 -1.28D+02 1.19D-02 1.57D-01 1.4 5839 d= 0,ls=0.0,diis 2 -128.0746306639 4.03D-04 8.86D-03 5.10D-02 1.4 5840 d= 0,ls=0.0,diis 3 -128.0769562590 -2.33D-03 3.33D-03 1.76D-02 1.4 5841 d= 0,ls=0.0,diis 4 -128.0782237620 -1.27D-03 1.47D-05 3.79D-07 1.4 5842 d= 0,ls=0.0,diis 5 -128.0782237884 -2.64D-08 1.50D-07 3.14D-11 1.5 5843 5844 5845 Total DFT energy = -128.078223788398 5846 One electron energy = -182.169779660525 5847 Coulomb energy = 65.668380877540 5848 Exchange-Corr. energy = -11.576825005413 5849 Nuclear repulsion energy = 0.000000000000 5850 5851 Numeric. integr. density = 9.999999356907 5852 5853 Total iterative time = 0.1s 5854 5855 5856 5857 DFT Final Molecular Orbital Analysis 5858 ------------------------------------ 5859 5860 Vector 1 Occ=2.000000D+00 E=-3.037661D+01 5861 MO Center= 7.2D-18, 8.6D-18, 2.4D-19, r^2= 9.5D-03 5862 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5863 ----- ------------ --------------- ----- ------------ --------------- 5864 1 0.998569 1 Ne s 5865 5866 Vector 2 Occ=2.000000D+00 E=-1.269118D+00 5867 MO Center= 6.7D-18, -3.9D-17, 3.8D-17, r^2= 2.8D-01 5868 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5869 ----- ------------ --------------- ----- ------------ --------------- 5870 2 0.562113 1 Ne s 3 0.531894 1 Ne s 5871 1 -0.260030 1 Ne s 5872 5873 Vector 3 Occ=2.000000D+00 E=-4.358560D-01 5874 MO Center= 8.3D-18, 2.8D-17, 4.0D-17, r^2= 3.6D-01 5875 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5876 ----- ------------ --------------- ----- ------------ --------------- 5877 5 0.765971 1 Ne py 8 0.322320 1 Ne py 5878 6 0.189752 1 Ne pz 5879 5880 Vector 4 Occ=2.000000D+00 E=-4.358560D-01 5881 MO Center= -6.2D-17, 1.1D-17, -4.9D-17, r^2= 3.6D-01 5882 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5883 ----- ------------ --------------- ----- ------------ --------------- 5884 6 0.649221 1 Ne pz 4 0.459767 1 Ne px 5885 9 0.273191 1 Ne pz 7 0.193469 1 Ne px 5886 5887 Vector 5 Occ=2.000000D+00 E=-4.358560D-01 5888 MO Center= -4.1D-17, 2.2D-17, 3.0D-17, r^2= 3.6D-01 5889 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5890 ----- ------------ --------------- ----- ------------ --------------- 5891 4 0.641351 1 Ne px 6 -0.426854 1 Ne pz 5892 7 0.269880 1 Ne px 5 0.214854 1 Ne py 5893 9 -0.179620 1 Ne pz 5894 5895 Vector 6 Occ=0.000000D+00 E= 8.124245D-01 5896 MO Center= 1.5D-16, 9.8D-16, -3.4D-16, r^2= 1.1D+00 5897 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5898 ----- ------------ --------------- ----- ------------ --------------- 5899 8 0.999082 1 Ne py 5 -0.736612 1 Ne py 5900 9 -0.358674 1 Ne pz 6 0.264446 1 Ne pz 5901 7 0.163119 1 Ne px 5902 5903 Vector 7 Occ=0.000000D+00 E= 8.124245D-01 5904 MO Center= 1.9D-17, 1.2D-17, -8.9D-17, r^2= 1.1D+00 5905 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5906 ----- ------------ --------------- ----- ------------ --------------- 5907 9 0.918643 1 Ne pz 6 -0.677305 1 Ne pz 5908 7 -0.392846 1 Ne px 8 0.393936 1 Ne py 5909 4 0.289641 1 Ne px 5 -0.290444 1 Ne py 5910 5911 Vector 8 Occ=0.000000D+00 E= 8.124245D-01 5912 MO Center= 5.4D-16, -1.8D-17, 2.1D-16, r^2= 1.1D+00 5913 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5914 ----- ------------ --------------- ----- ------------ --------------- 5915 7 0.986145 1 Ne px 4 -0.727074 1 Ne px 5916 9 0.425284 1 Ne pz 6 -0.313557 1 Ne pz 5917 5918 Vector 9 Occ=0.000000D+00 E= 1.086724D+00 5919 MO Center= -6.8D-16, -9.5D-16, 1.2D-16, r^2= 9.2D-01 5920 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5921 ----- ------------ --------------- ----- ------------ --------------- 5922 3 2.617535 1 Ne s 2 -1.481012 1 Ne s 5923 10 -0.545072 1 Ne dxx 13 -0.545072 1 Ne dyy 5924 15 -0.545072 1 Ne dzz 5925 5926 Vector 10 Occ=0.000000D+00 E= 2.646694D+00 5927 MO Center= 3.4D-18, -6.6D-17, -2.7D-17, r^2= 4.1D-01 5928 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5929 ----- ------------ --------------- ----- ------------ --------------- 5930 14 1.322087 1 Ne dyz 11 0.974386 1 Ne dxy 5931 12 -0.360236 1 Ne dxz 13 -0.232867 1 Ne dyy 5932 10 0.166944 1 Ne dxx 5933 5934 Vector 11 Occ=0.000000D+00 E= 2.646694D+00 5935 MO Center= -1.1D-16, 1.6D-16, 6.8D-17, r^2= 4.1D-01 5936 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5937 ----- ------------ --------------- ----- ------------ --------------- 5938 10 0.851219 1 Ne dxx 13 -0.768251 1 Ne dyy 5939 14 -0.410890 1 Ne dyz 12 -0.369374 1 Ne dxz 5940 11 -0.226710 1 Ne dxy 5941 5942 Vector 12 Occ=0.000000D+00 E= 2.646694D+00 5943 MO Center= 4.6D-17, 2.0D-17, 2.8D-18, r^2= 4.1D-01 5944 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5945 ----- ------------ --------------- ----- ------------ --------------- 5946 12 1.488443 1 Ne dxz 14 0.621703 1 Ne dyz 5947 11 -0.455048 1 Ne dxy 10 0.242375 1 Ne dxx 5948 13 -0.181846 1 Ne dyy 5949 5950 Vector 13 Occ=0.000000D+00 E= 2.646694D+00 5951 MO Center= -6.0D-17, 6.2D-17, 7.3D-17, r^2= 4.1D-01 5952 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5953 ----- ------------ --------------- ----- ------------ --------------- 5954 11 1.337952 1 Ne dxy 14 -0.825200 1 Ne dyz 5955 12 0.709974 1 Ne dxz 5956 5957 Vector 14 Occ=0.000000D+00 E= 2.646694D+00 5958 MO Center= -5.0D-18, -2.7D-17, 4.0D-17, r^2= 4.1D-01 5959 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5960 ----- ------------ --------------- ----- ------------ --------------- 5961 15 0.991285 1 Ne dzz 13 -0.566381 1 Ne dyy 5962 10 -0.424904 1 Ne dxx 5963 5964 Vector 15 Occ=0.000000D+00 E= 4.791945D+00 5965 MO Center= 6.2D-19, -1.0D-17, 8.6D-18, r^2= 5.6D-01 5966 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5967 ----- ------------ --------------- ----- ------------ --------------- 5968 3 2.653541 1 Ne s 10 -1.416860 1 Ne dxx 5969 13 -1.416860 1 Ne dyy 15 -1.416860 1 Ne dzz 5970 1 -0.440787 1 Ne s 2 0.391662 1 Ne s 5971 5972 ----------------------- 5973 Performance information 5974 ----------------------- 5975 5976 Timer overhead = 6.00D-07 seconds/call 5977 5978 Nr. of calls CPU time (s) Wall time (s) GFlops 5979 --------------- ------------------- ------------------------------ ------------------- 5980Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 5981dft: 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 5982dft: gues 1 1 1 2.20E-2 2.30E-2 2.40E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 5983dft: xc 5 5 5 5.10E-2 5.25E-2 5.30E-2 5.54E-2 5.54E-2 5.54E-2 1.11E-2 0.0 0.0 0.0 5984dft:xcrho 35 42 45 3.00E-3 4.75E-3 6.00E-3 4.85E-3 5.02E-3 5.26E-3 1.17E-4 0.0 0.0 0.0 5985dft:tabcd 35 42 45 4.00E-3 5.25E-3 6.00E-3 6.31E-3 6.62E-3 7.07E-3 1.57E-4 0.0 0.0 0.0 5986dft:ebf 35 42 45 5.00E-3 6.50E-3 7.00E-3 5.90E-3 6.30E-3 6.88E-3 1.53E-4 0.0 0.0 0.0 5987dft:excf 35 42 45 3.00E-3 3.50E-3 4.00E-3 3.00E-3 3.11E-3 3.27E-3 7.27E-5 0.0 0.0 0.0 5988dft:diag 6 6 6 0.0 0.0 0.0 2.88E-4 2.88E-4 2.89E-4 4.82E-5 0.0 0.0 0.0 5989dft: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 5990dft:bld12 5 5 5 0.0 0.0 0.0 4.69E-4 4.69E-4 4.70E-4 9.39E-5 0.0 0.0 0.0 5991dft:diis 5 5 5 0.0 0.0 0.0 1.66E-3 1.67E-3 1.67E-3 3.33E-4 0.0 0.0 0.0 5992dft:fockb 5 5 5 5.10E-2 5.25E-2 5.30E-2 5.59E-2 5.59E-2 5.59E-2 1.12E-2 0.0 0.0 0.0 5993dft:dgemm 41 41 41 9.99E-4 1.75E-3 2.00E-3 9.94E-4 1.04E-3 1.05E-3 2.56E-5 0.0 0.0 0.0 5994dft:scfen 1 1 1 0.0 7.50E-4 1.00E-3 2.45E-3 2.45E-3 2.45E-3 2.45E-3 0.0 0.0 0.0 5995dft:scf 1 1 1 7.80E-2 7.97E-2 8.20E-2 8.64E-2 8.64E-2 8.64E-2 8.64E-2 0.0 0.0 0.0 5996dft:total 1 1 1 8.70E-2 9.12E-2 9.50E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 5997 5998 The average no. of pstat calls per process was 2.49D+02 5999 with a timing overhead of 1.49D-04s 6000 6001 6002 Task times cpu: 0.1s wall: 0.1s 6003 6004 6005 NWChem Input Module 6006 ------------------- 6007 6008 6009 6010 NWChem DFT Module 6011 ----------------- 6012 6013 6014 6015 6016 Summary of "ao basis" -> "ao basis" (cartesian) 6017 ------------------------------------------------------------------------------ 6018 Tag Description Shells Functions and Types 6019 ---------------- ------------------------------ ------ --------------------- 6020 Ne user specified 6 15 3s2p1d 6021 6022 6023 Caching 1-el integrals 6024 6025 General Information 6026 ------------------- 6027 SCF calculation type: DFT 6028 Wavefunction type: closed shell. 6029 No. of atoms : 1 6030 No. of electrons : 10 6031 Alpha electrons : 5 6032 Beta electrons : 5 6033 Charge : 0 6034 Spin multiplicity: 1 6035 Use of symmetry is: off; symmetry adaption is: off 6036 Maximum number of iterations: 30 6037 AO basis - number of functions: 15 6038 number of shells: 6 6039 Convergence on energy requested: 1.00D-06 6040 Convergence on density requested: 1.00D-05 6041 Convergence on gradient requested: 5.00D-04 6042 6043 XC Information 6044 -------------- 6045 Slater Exchange Functional 1.000 local 6046 VWN V Correlation Functional 1.000 local 6047 6048 Grid Information 6049 ---------------- 6050 Grid used for XC integration: medium 6051 Radial quadrature: Mura-Knowles 6052 Angular quadrature: Lebedev. 6053 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 6054 --- ---------- --------- --------- --------- 6055 Ne 0.50 49 3.0 434 6056 Grid pruning is: on 6057 Number of quadrature shells: 49 6058 Spatial weights used: Erf1 6059 6060 Convergence Information 6061 ----------------------- 6062 Convergence aids based upon iterative change in 6063 total energy or number of iterations. 6064 Levelshifting, if invoked, occurs when the 6065 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 6066 DIIS, if invoked, will attempt to extrapolate 6067 using up to (NFOCK): 10 stored Fock matrices. 6068 6069 Damping( 0%) Levelshifting(0.5) DIIS 6070 --------------- ------------------- --------------- 6071 dE on: start ASAP start 6072 dE off: 2 iters 30 iters 30 iters 6073 6074 6075 Screening Tolerance Information 6076 ------------------------------- 6077 Density screening/tol_rho: 1.00D-10 6078 AO Gaussian exp screening on grid/accAOfunc: 14 6079 CD Gaussian exp screening on grid/accCDfunc: 20 6080 XC Gaussian exp screening on grid/accXCfunc: 20 6081 Schwarz screening/accCoul: 1.00D-08 6082 6083 ================================== 6084 === Current Density Functional === 6085 ================================== 6086 6087 1.00000000 SOGGA11 Exchange (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) 6088 6089 Superposition of Atomic Density Guess 6090 ------------------------------------- 6091 6092 Sum of atomic energies: -128.50462544 6093 6094 Non-variational initial energy 6095 ------------------------------ 6096 6097 Total energy = -128.504625 6098 1-e energy = -182.542959 6099 2-e energy = 54.038334 6100 HOMO = -0.852610 6101 LUMO = 1.078259 6102 6103 Time after variat. SCF: 1.5 6104 Time prior to 1st pass: 1.5 6105 6106 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 6107 Record size in doubles = 12289 No. of grid_pts per rec = 3070 6108 Max. records in memory = 3 Max. recs in file = 253312716 6109 6110 6111 Memory utilization after 1st SCF pass: 6112 Heap Space remaining (MW): 13.07 13069003 6113 Stack Space remaining (MW): 13.11 13107024 6114 6115 convergence iter energy DeltaE RMS-Dens Diis-err time 6116 ---------------- ----- ----------------- --------- --------- --------- ------ 6117 d= 0,ls=0.0,diis 1 -127.9779116919 -1.28D+02 1.10D-02 2.50D-01 1.5 6118 d= 0,ls=0.0,diis 2 -127.9777411123 1.71D-04 1.02D-02 5.29D-02 1.5 6119 d= 0,ls=0.0,diis 3 -127.9785960798 -8.55D-04 4.89D-03 4.00D-02 1.5 6120 d= 0,ls=0.0,diis 4 -127.9813858114 -2.79D-03 7.75D-05 2.30D-05 1.5 6121 d= 0,ls=0.0,diis 5 -127.9813872821 -1.47D-06 6.74D-05 4.78D-06 1.6 6122 d= 0,ls=0.0,diis 6 -127.9813876697 -3.88D-07 1.77D-06 3.27D-09 1.6 6123 6124 6125 Total DFT energy = -127.981387669734 6126 One electron energy = -182.214539192636 6127 Coulomb energy = 65.716754727852 6128 Exchange-Corr. energy = -11.483603204950 6129 Nuclear repulsion energy = 0.000000000000 6130 6131 Numeric. integr. density = 9.999999365078 6132 6133 Total iterative time = 0.1s 6134 6135 6136 6137 DFT Final Molecular Orbital Analysis 6138 ------------------------------------ 6139 6140 Vector 1 Occ=2.000000D+00 E=-3.037619D+01 6141 MO Center= 1.5D-18, -2.1D-18, 6.6D-19, r^2= 9.6D-03 6142 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6143 ----- ------------ --------------- ----- ------------ --------------- 6144 1 0.997842 1 Ne s 6145 6146 Vector 2 Occ=2.000000D+00 E=-1.259437D+00 6147 MO Center= -6.4D-17, 2.6D-17, 2.2D-18, r^2= 2.8D-01 6148 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6149 ----- ------------ --------------- ----- ------------ --------------- 6150 2 0.560186 1 Ne s 3 0.530104 1 Ne s 6151 1 -0.260178 1 Ne s 6152 6153 Vector 3 Occ=2.000000D+00 E=-4.489026D-01 6154 MO Center= 7.0D-17, 5.8D-17, 3.0D-17, r^2= 3.6D-01 6155 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6156 ----- ------------ --------------- ----- ------------ --------------- 6157 5 0.678108 1 Ne py 4 0.426195 1 Ne px 6158 8 0.282962 1 Ne py 7 0.177843 1 Ne px 6159 6160 Vector 4 Occ=2.000000D+00 E=-4.489026D-01 6161 MO Center= 4.0D-17, -2.9D-17, 1.7D-17, r^2= 3.6D-01 6162 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6163 ----- ------------ --------------- ----- ------------ --------------- 6164 4 0.655954 1 Ne px 5 -0.419956 1 Ne py 6165 7 0.273718 1 Ne px 6 0.188672 1 Ne pz 6166 8 -0.175240 1 Ne py 6167 6168 Vector 5 Occ=2.000000D+00 E=-4.489026D-01 6169 MO Center= 2.7D-17, 2.4D-17, -6.0D-17, r^2= 3.6D-01 6170 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6171 ----- ------------ --------------- ----- ------------ --------------- 6172 6 0.778380 1 Ne pz 9 0.324804 1 Ne pz 6173 4 -0.174120 1 Ne px 6174 6175 Vector 6 Occ=0.000000D+00 E= 7.759529D-01 6176 MO Center= -6.2D-18, 4.7D-17, 1.1D-16, r^2= 1.1D+00 6177 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6178 ----- ------------ --------------- ----- ------------ --------------- 6179 9 0.928395 1 Ne pz 6 -0.682682 1 Ne pz 6180 8 0.512148 1 Ne py 5 -0.376601 1 Ne py 6181 7 -0.175067 1 Ne px 6182 6183 Vector 7 Occ=0.000000D+00 E= 7.759529D-01 6184 MO Center= -2.2D-16, 1.3D-16, -1.4D-16, r^2= 1.1D+00 6185 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6186 ----- ------------ --------------- ----- ------------ --------------- 6187 7 0.822868 1 Ne px 4 -0.605084 1 Ne px 6188 8 -0.527780 1 Ne py 9 0.446317 1 Ne pz 6189 5 0.388095 1 Ne py 6 -0.328193 1 Ne pz 6190 6191 Vector 8 Occ=0.000000D+00 E= 7.759529D-01 6192 MO Center= -2.5D-16, -3.6D-16, 1.8D-16, r^2= 1.1D+00 6193 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6194 ----- ------------ --------------- ----- ------------ --------------- 6195 8 0.783591 1 Ne py 7 0.668657 1 Ne px 6196 5 -0.576202 1 Ne py 4 -0.491687 1 Ne px 6197 9 -0.306179 1 Ne pz 6 0.225145 1 Ne pz 6198 6199 Vector 9 Occ=0.000000D+00 E= 1.123249D+00 6200 MO Center= 4.8D-16, 1.2D-16, -2.4D-16, r^2= 9.1D-01 6201 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6202 ----- ------------ --------------- ----- ------------ --------------- 6203 3 2.589551 1 Ne s 2 -1.485476 1 Ne s 6204 10 -0.530432 1 Ne dxx 13 -0.530432 1 Ne dyy 6205 15 -0.530432 1 Ne dzz 6206 6207 Vector 10 Occ=0.000000D+00 E= 2.639959D+00 6208 MO Center= 1.1D-16, -3.0D-16, 1.5D-16, r^2= 4.1D-01 6209 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6210 ----- ------------ --------------- ----- ------------ --------------- 6211 14 1.477446 1 Ne dyz 11 0.859230 1 Ne dxy 6212 12 -0.159524 1 Ne dxz 6213 6214 Vector 11 Occ=0.000000D+00 E= 2.639959D+00 6215 MO Center= -2.6D-16, 7.4D-17, -1.8D-16, r^2= 4.1D-01 6216 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6217 ----- ------------ --------------- ----- ------------ --------------- 6218 12 0.998145 1 Ne dxz 10 0.718574 1 Ne dxx 6219 13 -0.666317 1 Ne dyy 11 0.210135 1 Ne dxy 6220 14 0.182850 1 Ne dyz 6221 6222 Vector 12 Occ=0.000000D+00 E= 2.639959D+00 6223 MO Center= 1.0D-16, -3.7D-17, -1.1D-16, r^2= 4.1D-01 6224 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6225 ----- ------------ --------------- ----- ------------ --------------- 6226 12 1.343734 1 Ne dxz 10 -0.526365 1 Ne dxx 6227 13 0.465172 1 Ne dyy 11 0.389232 1 Ne dxy 6228 14 -0.220223 1 Ne dyz 6229 6230 Vector 13 Occ=0.000000D+00 E= 2.639959D+00 6231 MO Center= 3.3D-17, 4.8D-17, -6.3D-17, r^2= 4.1D-01 6232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6233 ----- ------------ --------------- ----- ------------ --------------- 6234 11 1.421217 1 Ne dxy 14 -0.857267 1 Ne dyz 6235 12 -0.405334 1 Ne dxz 10 0.152258 1 Ne dxx 6236 6237 Vector 14 Occ=0.000000D+00 E= 2.639959D+00 6238 MO Center= 3.4D-17, 4.6D-17, -5.8D-17, r^2= 4.1D-01 6239 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6240 ----- ------------ --------------- ----- ------------ --------------- 6241 15 0.987157 1 Ne dzz 13 -0.567230 1 Ne dyy 6242 10 -0.419927 1 Ne dxx 11 0.214958 1 Ne dxy 6243 6244 Vector 15 Occ=0.000000D+00 E= 4.783227D+00 6245 MO Center= -2.5D-17, 1.6D-17, -1.1D-17, r^2= 5.7D-01 6246 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6247 ----- ------------ --------------- ----- ------------ --------------- 6248 3 2.681215 1 Ne s 10 -1.422405 1 Ne dxx 6249 13 -1.422405 1 Ne dyy 15 -1.422405 1 Ne dzz 6250 1 -0.442221 1 Ne s 2 0.377223 1 Ne s 6251 6252 ----------------------- 6253 Performance information 6254 ----------------------- 6255 6256 Timer overhead = 3.00D-07 seconds/call 6257 6258 Nr. of calls CPU time (s) Wall time (s) GFlops 6259 --------------- ------------------- ------------------------------ ------------------- 6260Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 6261dft: 1-e 6 6 6 9.99E-4 9.99E-4 1.00E-3 2.74E-4 2.77E-4 2.79E-4 4.66E-5 0.0 0.0 0.0 6262dft: gues 1 1 1 2.10E-2 2.22E-2 2.30E-2 2.33E-2 2.33E-2 2.33E-2 2.33E-2 0.0 0.0 0.0 6263dft: xc 6 6 6 6.00E-2 6.17E-2 6.30E-2 6.70E-2 6.70E-2 6.70E-2 1.12E-2 0.0 0.0 0.0 6264dft:xcrho 42 51 60 4.00E-3 6.25E-3 8.00E-3 5.67E-3 6.05E-3 6.45E-3 1.08E-4 0.0 0.0 0.0 6265dft:tabcd 42 51 60 6.00E-3 7.00E-3 8.00E-3 7.54E-3 7.82E-3 8.16E-3 1.36E-4 0.0 0.0 0.0 6266dft:ebf 42 51 60 5.00E-3 6.50E-3 7.00E-3 6.73E-3 7.59E-3 8.62E-3 1.44E-4 0.0 0.0 0.0 6267dft:excf 42 51 60 9.99E-4 4.00E-3 6.00E-3 3.48E-3 3.75E-3 3.98E-3 6.64E-5 0.0 0.0 0.0 6268dft:diag 7 7 7 1.00E-3 1.00E-3 1.00E-3 3.46E-4 3.47E-4 3.48E-4 4.97E-5 0.0 0.0 0.0 6269dft:vcoul 6 6 6 0.0 0.0 0.0 4.43E-5 4.58E-5 4.91E-5 8.19E-6 0.0 0.0 0.0 6270dft:bld12 6 6 6 0.0 0.0 0.0 5.58E-4 5.59E-4 5.60E-4 9.33E-5 0.0 0.0 0.0 6271dft:diis 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.05E-3 2.05E-3 2.05E-3 3.41E-4 0.0 0.0 0.0 6272dft:fockb 6 6 6 6.20E-2 6.35E-2 6.50E-2 6.75E-2 6.75E-2 6.75E-2 1.13E-2 0.0 0.0 0.0 6273dft:dgemm 49 49 49 2.00E-3 2.00E-3 2.00E-3 1.19E-3 1.25E-3 1.28E-3 2.62E-5 0.0 0.0 0.0 6274dft:scfen 1 1 1 2.00E-3 2.25E-3 3.00E-3 2.44E-3 2.45E-3 2.45E-3 2.45E-3 0.0 0.0 0.0 6275dft:scf 1 1 1 9.10E-2 9.35E-2 9.60E-2 9.87E-2 9.87E-2 9.87E-2 9.87E-2 0.0 0.0 0.0 6276dft:total 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 6277 6278 The average no. of pstat calls per process was 3.00D+02 6279 with a timing overhead of 9.00D-05s 6280 6281 6282 Task times cpu: 0.1s wall: 0.1s 6283 6284 6285 NWChem Input Module 6286 ------------------- 6287 6288 6289 6290 NWChem DFT Module 6291 ----------------- 6292 6293 6294 6295 6296 Summary of "ao basis" -> "ao basis" (cartesian) 6297 ------------------------------------------------------------------------------ 6298 Tag Description Shells Functions and Types 6299 ---------------- ------------------------------ ------ --------------------- 6300 Ne user specified 6 15 3s2p1d 6301 6302 6303 Caching 1-el integrals 6304 6305 General Information 6306 ------------------- 6307 SCF calculation type: DFT 6308 Wavefunction type: closed shell. 6309 No. of atoms : 1 6310 No. of electrons : 10 6311 Alpha electrons : 5 6312 Beta electrons : 5 6313 Charge : 0 6314 Spin multiplicity: 1 6315 Use of symmetry is: off; symmetry adaption is: off 6316 Maximum number of iterations: 30 6317 AO basis - number of functions: 15 6318 number of shells: 6 6319 Convergence on energy requested: 1.00D-06 6320 Convergence on density requested: 1.00D-05 6321 Convergence on gradient requested: 5.00D-04 6322 6323 XC Information 6324 -------------- 6325 Slater Exchange Functional 1.000 local 6326 VWN V Correlation Functional 1.000 local 6327 6328 Grid Information 6329 ---------------- 6330 Grid used for XC integration: medium 6331 Radial quadrature: Mura-Knowles 6332 Angular quadrature: Lebedev. 6333 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 6334 --- ---------- --------- --------- --------- 6335 Ne 0.50 49 3.0 434 6336 Grid pruning is: on 6337 Number of quadrature shells: 49 6338 Spatial weights used: Erf1 6339 6340 Convergence Information 6341 ----------------------- 6342 Convergence aids based upon iterative change in 6343 total energy or number of iterations. 6344 Levelshifting, if invoked, occurs when the 6345 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 6346 DIIS, if invoked, will attempt to extrapolate 6347 using up to (NFOCK): 10 stored Fock matrices. 6348 6349 Damping( 0%) Levelshifting(0.5) DIIS 6350 --------------- ------------------- --------------- 6351 dE on: start ASAP start 6352 dE off: 2 iters 30 iters 30 iters 6353 6354 6355 Screening Tolerance Information 6356 ------------------------------- 6357 Density screening/tol_rho: 1.00D-10 6358 AO Gaussian exp screening on grid/accAOfunc: 14 6359 CD Gaussian exp screening on grid/accCDfunc: 20 6360 XC Gaussian exp screening on grid/accXCfunc: 20 6361 Schwarz screening/accCoul: 1.00D-08 6362 6363 ================================== 6364 === Current Density Functional === 6365 ================================== 6366 6367 0.40150000 Hartree-Fock Exchange 6368 1.00000000 SOGGA11-X Exchange (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) 6369 6370 Superposition of Atomic Density Guess 6371 ------------------------------------- 6372 6373 Sum of atomic energies: -128.50462544 6374 6375 Non-variational initial energy 6376 ------------------------------ 6377 6378 Total energy = -128.504625 6379 1-e energy = -182.542959 6380 2-e energy = 54.038334 6381 HOMO = -0.852610 6382 LUMO = 1.078259 6383 6384 Time after variat. SCF: 1.6 6385 Time prior to 1st pass: 1.6 6386 6387 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 6388 Record size in doubles = 12289 No. of grid_pts per rec = 3070 6389 Max. records in memory = 3 Max. recs in file = 253312716 6390 6391 6392 Memory utilization after 1st SCF pass: 6393 Heap Space remaining (MW): 13.07 13069003 6394 Stack Space remaining (MW): 13.11 13107024 6395 6396 convergence iter energy DeltaE RMS-Dens Diis-err time 6397 ---------------- ----- ----------------- --------- --------- --------- ------ 6398 d= 0,ls=0.0,diis 1 -128.0636696803 -1.28D+02 9.09D-03 9.42D-02 1.6 6399 d= 0,ls=0.0,diis 2 -128.0644106272 -7.41D-04 5.22D-03 2.21D-02 1.6 6400 d= 0,ls=0.0,diis 3 -128.0656793295 -1.27D-03 1.60D-03 4.11D-03 1.6 6401 d= 0,ls=0.0,diis 4 -128.0659718795 -2.93D-04 3.17D-06 6.59D-09 1.7 6402 d= 0,ls=0.0,diis 5 -128.0659718801 -5.78D-10 2.60D-07 8.40D-11 1.7 6403 6404 6405 Total DFT energy = -128.065971880103 6406 One electron energy = -182.211666877729 6407 Coulomb energy = 65.718360534359 6408 Exchange-Corr. energy = -11.572665536732 6409 Nuclear repulsion energy = 0.000000000000 6410 6411 Numeric. integr. density = 9.999999357653 6412 6413 Total iterative time = 0.1s 6414 6415 6416 6417 DFT Final Molecular Orbital Analysis 6418 ------------------------------------ 6419 6420 Vector 1 Occ=2.000000D+00 E=-3.131329D+01 6421 MO Center= -1.9D-18, -4.1D-18, -1.4D-18, r^2= 9.5D-03 6422 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6423 ----- ------------ --------------- ----- ------------ --------------- 6424 1 0.998979 1 Ne s 6425 6426 Vector 2 Occ=2.000000D+00 E=-1.536297D+00 6427 MO Center= -9.6D-18, 7.1D-18, 8.9D-19, r^2= 2.7D-01 6428 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6429 ----- ------------ --------------- ----- ------------ --------------- 6430 2 0.567411 1 Ne s 3 0.523999 1 Ne s 6431 1 -0.260046 1 Ne s 6432 6433 Vector 3 Occ=2.000000D+00 E=-6.125387D-01 6434 MO Center= 3.1D-17, -1.1D-17, -6.3D-17, r^2= 3.6D-01 6435 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6436 ----- ------------ --------------- ----- ------------ --------------- 6437 5 -0.520000 1 Ne py 4 0.495887 1 Ne px 6438 6 -0.351585 1 Ne pz 8 -0.218658 1 Ne py 6439 7 0.208519 1 Ne px 6440 6441 Vector 4 Occ=2.000000D+00 E=-6.125387D-01 6442 MO Center= -1.6D-18, -5.7D-18, 2.6D-17, r^2= 3.6D-01 6443 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6444 ----- ------------ --------------- ----- ------------ --------------- 6445 5 0.604479 1 Ne py 4 0.470691 1 Ne px 6446 8 0.254181 1 Ne py 6 -0.230155 1 Ne pz 6447 7 0.197924 1 Ne px 6448 6449 Vector 5 Occ=2.000000D+00 E=-6.125387D-01 6450 MO Center= 1.8D-17, -3.8D-17, 5.5D-17, r^2= 3.6D-01 6451 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6452 ----- ------------ --------------- ----- ------------ --------------- 6453 6 0.680685 1 Ne pz 4 0.415285 1 Ne px 6454 9 0.286226 1 Ne pz 7 0.174626 1 Ne px 6455 6456 Vector 6 Occ=0.000000D+00 E= 8.800475D-01 6457 MO Center= 1.0D-16, 9.5D-17, -1.9D-16, r^2= 1.1D+00 6458 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6459 ----- ------------ --------------- ----- ------------ --------------- 6460 9 0.885175 1 Ne pz 6 -0.652481 1 Ne pz 6461 7 -0.486781 1 Ne px 8 -0.364763 1 Ne py 6462 4 0.358816 1 Ne px 5 0.268875 1 Ne py 6463 6464 Vector 7 Occ=0.000000D+00 E= 8.800475D-01 6465 MO Center= -5.3D-16, 2.2D-16, -3.1D-16, r^2= 1.1D+00 6466 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6467 ----- ------------ --------------- ----- ------------ --------------- 6468 7 0.955563 1 Ne px 4 -0.704366 1 Ne px 6469 9 0.423971 1 Ne pz 6 -0.312518 1 Ne pz 6470 8 -0.246353 1 Ne py 5 0.181592 1 Ne py 6471 6472 Vector 8 Occ=0.000000D+00 E= 8.800475D-01 6473 MO Center= -5.1D-17, -2.7D-16, -1.1D-16, r^2= 1.1D+00 6474 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6475 ----- ------------ --------------- ----- ------------ --------------- 6476 8 0.979694 1 Ne py 5 -0.722153 1 Ne py 6477 9 0.436183 1 Ne pz 6 -0.321520 1 Ne pz 6478 6479 Vector 9 Occ=0.000000D+00 E= 1.154670D+00 6480 MO Center= 4.5D-16, 2.8D-17, 3.6D-16, r^2= 9.4D-01 6481 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6482 ----- ------------ --------------- ----- ------------ --------------- 6483 3 2.664478 1 Ne s 2 -1.472131 1 Ne s 6484 10 -0.569284 1 Ne dxx 13 -0.569284 1 Ne dyy 6485 15 -0.569284 1 Ne dzz 6486 6487 Vector 10 Occ=0.000000D+00 E= 2.803166D+00 6488 MO Center= 1.3D-16, -1.8D-16, 1.1D-16, r^2= 4.1D-01 6489 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6490 ----- ------------ --------------- ----- ------------ --------------- 6491 11 1.149686 1 Ne dxy 14 1.093961 1 Ne dyz 6492 12 -0.381903 1 Ne dxz 13 0.311474 1 Ne dyy 6493 10 -0.261299 1 Ne dxx 6494 6495 Vector 11 Occ=0.000000D+00 E= 2.803166D+00 6496 MO Center= 6.8D-17, -3.1D-17, -5.0D-17, r^2= 4.1D-01 6497 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6498 ----- ------------ --------------- ----- ------------ --------------- 6499 11 1.278151 1 Ne dxy 14 -0.993967 1 Ne dyz 6500 10 0.321745 1 Ne dxx 12 0.236051 1 Ne dxz 6501 13 -0.215826 1 Ne dyy 6502 6503 Vector 12 Occ=0.000000D+00 E= 2.803166D+00 6504 MO Center= 9.0D-17, 2.4D-17, 6.2D-17, r^2= 4.1D-01 6505 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6506 ----- ------------ --------------- ----- ------------ --------------- 6507 12 1.663323 1 Ne dxz 14 0.354285 1 Ne dyz 6508 13 0.185992 1 Ne dyy 6509 6510 Vector 13 Occ=0.000000D+00 E= 2.803166D+00 6511 MO Center= -6.8D-17, -7.1D-17, -1.0D-16, r^2= 4.1D-01 6512 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6513 ----- ------------ --------------- ----- ------------ --------------- 6514 13 0.867122 1 Ne dyy 14 -0.792291 1 Ne dyz 6515 10 -0.591329 1 Ne dxx 15 -0.275793 1 Ne dzz 6516 6517 Vector 14 Occ=0.000000D+00 E= 2.803166D+00 6518 MO Center= 1.4D-17, -7.7D-18, 2.8D-17, r^2= 4.1D-01 6519 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6520 ----- ------------ --------------- ----- ------------ --------------- 6521 15 0.949661 1 Ne dzz 10 -0.685257 1 Ne dxx 6522 13 -0.264403 1 Ne dyy 14 -0.249069 1 Ne dyz 6523 11 0.195200 1 Ne dxy 6524 6525 Vector 15 Occ=0.000000D+00 E= 4.990484D+00 6526 MO Center= 1.0D-17, 2.4D-18, 8.4D-18, r^2= 5.5D-01 6527 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6528 ----- ------------ --------------- ----- ------------ --------------- 6529 3 2.607998 1 Ne s 10 -1.407304 1 Ne dxx 6530 13 -1.407304 1 Ne dyy 15 -1.407304 1 Ne dzz 6531 1 -0.439918 1 Ne s 2 0.416723 1 Ne s 6532 6533 ----------------------- 6534 Performance information 6535 ----------------------- 6536 6537 Timer overhead = 5.00D-07 seconds/call 6538 6539 Nr. of calls CPU time (s) Wall time (s) GFlops 6540 --------------- ------------------- ------------------------------ ------------------- 6541Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 6542dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.31E-4 2.31E-4 2.31E-4 4.61E-5 0.0 0.0 0.0 6543dft: gues 1 1 1 2.20E-2 2.27E-2 2.30E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 6544dft: xc 5 5 5 5.80E-2 5.92E-2 6.10E-2 6.44E-2 6.44E-2 6.44E-2 1.29E-2 0.0 0.0 0.0 6545dft:xcrho 35 42 50 2.00E-3 4.50E-3 7.00E-3 4.89E-3 5.04E-3 5.27E-3 1.05E-4 0.0 0.0 0.0 6546dft:tabcd 35 42 50 4.00E-3 6.25E-3 8.00E-3 6.16E-3 6.36E-3 6.62E-3 1.32E-4 0.0 0.0 0.0 6547dft:ebf 35 42 50 5.00E-3 6.75E-3 8.00E-3 5.92E-3 6.31E-3 6.88E-3 1.38E-4 0.0 0.0 0.0 6548dft:excf 35 42 50 1.00E-3 3.25E-3 5.00E-3 3.05E-3 3.12E-3 3.24E-3 6.48E-5 0.0 0.0 0.0 6549dft:diag 6 6 6 0.0 0.0 0.0 2.92E-4 2.94E-4 2.96E-4 4.94E-5 0.0 0.0 0.0 6550dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.64E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 6551dft:bld12 5 5 5 0.0 0.0 0.0 4.68E-4 4.68E-4 4.69E-4 9.38E-5 0.0 0.0 0.0 6552dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.69E-3 1.69E-3 1.69E-3 3.38E-4 0.0 0.0 0.0 6553dft:fockb 5 5 5 5.90E-2 6.02E-2 6.20E-2 6.48E-2 6.48E-2 6.48E-2 1.30E-2 0.0 0.0 0.0 6554dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 9.86E-4 1.02E-3 1.04E-3 2.53E-5 0.0 0.0 0.0 6555dft:scfen 1 1 1 1.00E-3 1.75E-3 2.00E-3 2.50E-3 2.50E-3 2.50E-3 2.50E-3 0.0 0.0 0.0 6556dft:scf 1 1 1 8.60E-2 8.92E-2 9.10E-2 9.52E-2 9.52E-2 9.53E-2 9.53E-2 0.0 0.0 0.0 6557dft:total 1 1 1 9.60E-2 0.10 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 6558 6559 The average no. of pstat calls per process was 2.49D+02 6560 with a timing overhead of 1.24D-04s 6561 6562 6563 Task times cpu: 0.1s wall: 0.1s 6564 6565 6566 NWChem Input Module 6567 ------------------- 6568 6569 6570 6571 NWChem DFT Module 6572 ----------------- 6573 6574 6575 6576 6577 Summary of "ao basis" -> "ao basis" (cartesian) 6578 ------------------------------------------------------------------------------ 6579 Tag Description Shells Functions and Types 6580 ---------------- ------------------------------ ------ --------------------- 6581 Ne user specified 6 15 3s2p1d 6582 6583 6584 Caching 1-el integrals 6585 6586 General Information 6587 ------------------- 6588 SCF calculation type: DFT 6589 Wavefunction type: closed shell. 6590 No. of atoms : 1 6591 No. of electrons : 10 6592 Alpha electrons : 5 6593 Beta electrons : 5 6594 Charge : 0 6595 Spin multiplicity: 1 6596 Use of symmetry is: off; symmetry adaption is: off 6597 Maximum number of iterations: 30 6598 AO basis - number of functions: 15 6599 number of shells: 6 6600 Convergence on energy requested: 1.00D-06 6601 Convergence on density requested: 1.00D-05 6602 Convergence on gradient requested: 5.00D-04 6603 6604 XC Information 6605 -------------- 6606 Slater Exchange Functional 1.000 local 6607 VWN V Correlation Functional 1.000 local 6608 6609 Grid Information 6610 ---------------- 6611 Grid used for XC integration: medium 6612 Radial quadrature: Mura-Knowles 6613 Angular quadrature: Lebedev. 6614 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 6615 --- ---------- --------- --------- --------- 6616 Ne 0.50 49 3.0 434 6617 Grid pruning is: on 6618 Number of quadrature shells: 49 6619 Spatial weights used: Erf1 6620 6621 Convergence Information 6622 ----------------------- 6623 Convergence aids based upon iterative change in 6624 total energy or number of iterations. 6625 Levelshifting, if invoked, occurs when the 6626 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 6627 DIIS, if invoked, will attempt to extrapolate 6628 using up to (NFOCK): 10 stored Fock matrices. 6629 6630 Damping( 0%) Levelshifting(0.5) DIIS 6631 --------------- ------------------- --------------- 6632 dE on: start ASAP start 6633 dE off: 2 iters 30 iters 30 iters 6634 6635 6636 Screening Tolerance Information 6637 ------------------------------- 6638 Density screening/tol_rho: 1.00D-10 6639 AO Gaussian exp screening on grid/accAOfunc: 14 6640 CD Gaussian exp screening on grid/accCDfunc: 20 6641 XC Gaussian exp screening on grid/accXCfunc: 20 6642 Schwarz screening/accCoul: 1.00D-08 6643 6644 ================================== 6645 === Current Density Functional === 6646 ================================== 6647 6648 1.00000000 revPBE Exchange (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) 6649 6650 Superposition of Atomic Density Guess 6651 ------------------------------------- 6652 6653 Sum of atomic energies: -128.50462544 6654 6655 Non-variational initial energy 6656 ------------------------------ 6657 6658 Total energy = -128.504625 6659 1-e energy = -182.542959 6660 2-e energy = 54.038334 6661 HOMO = -0.852610 6662 LUMO = 1.078259 6663 6664 Time after variat. SCF: 1.7 6665 Time prior to 1st pass: 1.7 6666 6667 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 6668 Record size in doubles = 12289 No. of grid_pts per rec = 3070 6669 Max. records in memory = 3 Max. recs in file = 253312716 6670 6671 6672 Memory utilization after 1st SCF pass: 6673 Heap Space remaining (MW): 13.07 13069003 6674 Stack Space remaining (MW): 13.11 13107024 6675 6676 convergence iter energy DeltaE RMS-Dens Diis-err time 6677 ---------------- ----- ----------------- --------- --------- --------- ------ 6678 d= 0,ls=0.0,diis 1 -128.5522958926 -1.29D+02 1.03D-02 8.00D-02 1.7 6679 d= 0,ls=0.0,diis 2 -128.5520554907 2.40D-04 6.74D-03 3.24D-02 1.7 6680 d= 0,ls=0.0,diis 3 -128.5537450162 -1.69D-03 2.31D-03 8.48D-03 1.7 6681 d= 0,ls=0.0,diis 4 -128.5543551019 -6.10D-04 8.68D-06 1.26D-07 1.8 6682 d= 0,ls=0.0,diis 5 -128.5543551108 -8.92D-09 9.17D-09 7.80D-14 1.8 6683 6684 6685 Total DFT energy = -128.554355110793 6686 One electron energy = -182.245771217916 6687 Coulomb energy = 65.757791061320 6688 Exchange-Corr. energy = -12.066374954196 6689 Nuclear repulsion energy = 0.000000000000 6690 6691 Numeric. integr. density = 9.999999361689 6692 6693 Total iterative time = 0.1s 6694 6695 6696 6697 DFT Final Molecular Orbital Analysis 6698 ------------------------------------ 6699 6700 Vector 1 Occ=2.000000D+00 E=-3.049074D+01 6701 MO Center= 5.2D-19, 2.4D-18, 3.5D-20, r^2= 9.5D-03 6702 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6703 ----- ------------ --------------- ----- ------------ --------------- 6704 1 0.999290 1 Ne s 6705 6706 Vector 2 Occ=2.000000D+00 E=-1.280832D+00 6707 MO Center= 9.9D-17, -7.1D-17, -1.5D-17, r^2= 2.7D-01 6708 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6709 ----- ------------ --------------- ----- ------------ --------------- 6710 2 0.566494 1 Ne s 3 0.528850 1 Ne s 6711 1 -0.259744 1 Ne s 6712 6713 Vector 3 Occ=2.000000D+00 E=-4.394718D-01 6714 MO Center= 2.1D-17, -1.3D-17, 7.3D-17, r^2= 3.6D-01 6715 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6716 ----- ------------ --------------- ----- ------------ --------------- 6717 6 0.725262 1 Ne pz 5 0.339254 1 Ne py 6718 9 0.303703 1 Ne pz 6719 6720 Vector 4 Occ=2.000000D+00 E=-4.394718D-01 6721 MO Center= -4.3D-17, 8.0D-17, -6.2D-17, r^2= 3.6D-01 6722 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6723 ----- ------------ --------------- ----- ------------ --------------- 6724 5 0.721082 1 Ne py 6 -0.338297 1 Ne pz 6725 8 0.301953 1 Ne py 6726 6727 Vector 5 Occ=2.000000D+00 E=-4.394718D-01 6728 MO Center= -2.3D-17, 4.8D-18, 2.4D-17, r^2= 3.6D-01 6729 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6730 ----- ------------ --------------- ----- ------------ --------------- 6731 4 0.796447 1 Ne px 7 0.333512 1 Ne px 6732 6733 Vector 6 Occ=0.000000D+00 E= 8.104588D-01 6734 MO Center= -1.9D-16, -4.9D-16, -3.1D-16, r^2= 1.1D+00 6735 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6736 ----- ------------ --------------- ----- ------------ --------------- 6737 8 0.825707 1 Ne py 5 -0.607846 1 Ne py 6738 9 0.580215 1 Ne pz 6 -0.427126 1 Ne pz 6739 7 0.368536 1 Ne px 4 -0.271298 1 Ne px 6740 6741 Vector 7 Occ=0.000000D+00 E= 8.104588D-01 6742 MO Center= 6.2D-16, -5.5D-16, 4.3D-16, r^2= 1.1D+00 6743 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6744 ----- ------------ --------------- ----- ------------ --------------- 6745 7 0.766122 1 Ne px 8 -0.630974 1 Ne py 6746 4 -0.563982 1 Ne px 5 0.464493 1 Ne py 6747 9 0.411324 1 Ne pz 6 -0.302797 1 Ne pz 6748 6749 Vector 8 Occ=0.000000D+00 E= 8.104588D-01 6750 MO Center= 8.1D-17, 4.0D-17, -1.1D-16, r^2= 1.1D+00 6751 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6752 ----- ------------ --------------- ----- ------------ --------------- 6753 9 0.805247 1 Ne pz 7 -0.656885 1 Ne px 6754 6 -0.592784 1 Ne pz 4 0.483567 1 Ne px 6755 8 -0.272652 1 Ne py 5 0.200713 1 Ne py 6756 6757 Vector 9 Occ=0.000000D+00 E= 1.084813D+00 6758 MO Center= -5.2D-16, 8.7D-16, 4.3D-17, r^2= 9.2D-01 6759 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6760 ----- ------------ --------------- ----- ------------ --------------- 6761 3 2.616957 1 Ne s 2 -1.479843 1 Ne s 6762 10 -0.544030 1 Ne dxx 13 -0.544030 1 Ne dyy 6763 15 -0.544030 1 Ne dzz 6764 6765 Vector 10 Occ=0.000000D+00 E= 2.643998D+00 6766 MO Center= -8.7D-17, -1.8D-17, -4.8D-17, r^2= 4.1D-01 6767 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6768 ----- ------------ --------------- ----- ------------ --------------- 6769 13 0.901668 1 Ne dyy 12 -0.645743 1 Ne dxz 6770 10 -0.577020 1 Ne dxx 15 -0.324648 1 Ne dzz 6771 14 0.208672 1 Ne dyz 11 0.191745 1 Ne dxy 6772 6773 Vector 11 Occ=0.000000D+00 E= 2.643998D+00 6774 MO Center= -3.9D-17, 2.9D-16, -3.1D-17, r^2= 4.1D-01 6775 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6776 ----- ------------ --------------- ----- ------------ --------------- 6777 14 1.425859 1 Ne dyz 11 0.807512 1 Ne dxy 6778 12 -0.354597 1 Ne dxz 13 -0.239937 1 Ne dyy 6779 10 0.184005 1 Ne dxx 6780 6781 Vector 12 Occ=0.000000D+00 E= 2.643998D+00 6782 MO Center= 1.3D-16, -7.4D-17, -8.4D-17, r^2= 4.1D-01 6783 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6784 ----- ------------ --------------- ----- ------------ --------------- 6785 11 1.442472 1 Ne dxy 14 -0.911168 1 Ne dyz 6786 12 -0.187238 1 Ne dxz 6787 6788 Vector 13 Occ=0.000000D+00 E= 2.643998D+00 6789 MO Center= -7.0D-17, 1.8D-17, -4.8D-17, r^2= 4.1D-01 6790 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6791 ----- ------------ --------------- ----- ------------ --------------- 6792 12 1.353044 1 Ne dxz 10 -0.534832 1 Ne dxx 6793 11 0.478065 1 Ne dxy 15 0.346456 1 Ne dzz 6794 14 0.240000 1 Ne dyz 13 0.188376 1 Ne dyy 6795 6796 Vector 14 Occ=0.000000D+00 E= 2.643998D+00 6797 MO Center= -1.7D-17, -2.1D-18, 4.9D-17, r^2= 4.1D-01 6798 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6799 ----- ------------ --------------- ----- ------------ --------------- 6800 15 0.874969 1 Ne dzz 12 -0.769084 1 Ne dxz 6801 10 -0.573826 1 Ne dxx 13 -0.301143 1 Ne dyy 6802 14 -0.188559 1 Ne dyz 6803 6804 Vector 15 Occ=0.000000D+00 E= 4.780956D+00 6805 MO Center= 1.9D-17, -1.2D-17, -1.1D-17, r^2= 5.6D-01 6806 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6807 ----- ------------ --------------- ----- ------------ --------------- 6808 3 2.654713 1 Ne s 10 -1.417258 1 Ne dxx 6809 13 -1.417258 1 Ne dyy 15 -1.417258 1 Ne dzz 6810 1 -0.439329 1 Ne s 2 0.389789 1 Ne s 6811 6812 ----------------------- 6813 Performance information 6814 ----------------------- 6815 6816 Timer overhead = 5.00D-07 seconds/call 6817 6818 Nr. of calls CPU time (s) Wall time (s) GFlops 6819 --------------- ------------------- ------------------------------ ------------------- 6820Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 6821dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.25E-4 2.25E-4 4.50E-5 0.0 0.0 0.0 6822dft: gues 1 1 1 2.20E-2 2.30E-2 2.40E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 6823dft: xc 5 5 5 4.90E-2 5.25E-2 5.60E-2 5.65E-2 5.65E-2 5.65E-2 1.13E-2 0.0 0.0 0.0 6824dft:xcrho 25 42 60 5.00E-3 6.25E-3 8.00E-3 4.46E-3 5.05E-3 5.37E-3 8.95E-5 0.0 0.0 0.0 6825dft:tabcd 25 42 60 5.00E-3 6.50E-3 9.00E-3 5.60E-3 6.41E-3 6.88E-3 1.15E-4 0.0 0.0 0.0 6826dft:ebf 25 42 60 4.00E-3 5.75E-3 8.00E-3 5.28E-3 6.33E-3 7.36E-3 1.23E-4 0.0 0.0 0.0 6827dft:excf 25 42 60 9.99E-4 2.25E-3 4.00E-3 2.56E-3 2.94E-3 3.17E-3 5.29E-5 0.0 0.0 0.0 6828dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.91E-4 2.93E-4 2.93E-4 4.89E-5 0.0 0.0 0.0 6829dft:vcoul 5 5 5 0.0 0.0 0.0 3.41E-5 3.60E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 6830dft:bld12 5 5 5 0.0 0.0 0.0 4.67E-4 4.67E-4 4.67E-4 9.34E-5 0.0 0.0 0.0 6831dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.68E-3 1.68E-3 1.68E-3 3.35E-4 0.0 0.0 0.0 6832dft:fockb 5 5 5 4.90E-2 5.25E-2 5.60E-2 5.70E-2 5.70E-2 5.70E-2 1.14E-2 0.0 0.0 0.0 6833dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 9.95E-4 1.03E-3 1.04E-3 2.55E-5 0.0 0.0 0.0 6834dft:scfen 1 1 1 3.00E-3 3.00E-3 3.00E-3 2.47E-3 2.47E-3 2.47E-3 2.47E-3 0.0 0.0 0.0 6835dft:scf 1 1 1 7.90E-2 8.32E-2 8.70E-2 8.75E-2 8.75E-2 8.75E-2 8.75E-2 0.0 0.0 0.0 6836dft:total 1 1 1 9.20E-2 9.52E-2 9.90E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 6837 6838 The average no. of pstat calls per process was 2.49D+02 6839 with a timing overhead of 1.24D-04s 6840 6841 6842 Task times cpu: 0.1s wall: 0.1s 6843 6844 6845 NWChem Input Module 6846 ------------------- 6847 6848 6849 6850 NWChem DFT Module 6851 ----------------- 6852 6853 6854 6855 6856 Summary of "ao basis" -> "ao basis" (cartesian) 6857 ------------------------------------------------------------------------------ 6858 Tag Description Shells Functions and Types 6859 ---------------- ------------------------------ ------ --------------------- 6860 Ne user specified 6 15 3s2p1d 6861 6862 6863 Caching 1-el integrals 6864 6865 General Information 6866 ------------------- 6867 SCF calculation type: DFT 6868 Wavefunction type: closed shell. 6869 No. of atoms : 1 6870 No. of electrons : 10 6871 Alpha electrons : 5 6872 Beta electrons : 5 6873 Charge : 0 6874 Spin multiplicity: 1 6875 Use of symmetry is: off; symmetry adaption is: off 6876 Maximum number of iterations: 30 6877 AO basis - number of functions: 15 6878 number of shells: 6 6879 Convergence on energy requested: 1.00D-06 6880 Convergence on density requested: 1.00D-05 6881 Convergence on gradient requested: 5.00D-04 6882 6883 XC Information 6884 -------------- 6885 Slater Exchange Functional 1.000 local 6886 VWN V Correlation Functional 1.000 local 6887 6888 Grid Information 6889 ---------------- 6890 Grid used for XC integration: medium 6891 Radial quadrature: Mura-Knowles 6892 Angular quadrature: Lebedev. 6893 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 6894 --- ---------- --------- --------- --------- 6895 Ne 0.50 49 3.0 434 6896 Grid pruning is: on 6897 Number of quadrature shells: 49 6898 Spatial weights used: Erf1 6899 6900 Convergence Information 6901 ----------------------- 6902 Convergence aids based upon iterative change in 6903 total energy or number of iterations. 6904 Levelshifting, if invoked, occurs when the 6905 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 6906 DIIS, if invoked, will attempt to extrapolate 6907 using up to (NFOCK): 10 stored Fock matrices. 6908 6909 Damping( 0%) Levelshifting(0.5) DIIS 6910 --------------- ------------------- --------------- 6911 dE on: start ASAP start 6912 dE off: 2 iters 30 iters 30 iters 6913 6914 6915 Screening Tolerance Information 6916 ------------------------------- 6917 Density screening/tol_rho: 1.00D-10 6918 AO Gaussian exp screening on grid/accAOfunc: 14 6919 CD Gaussian exp screening on grid/accCDfunc: 20 6920 XC Gaussian exp screening on grid/accXCfunc: 20 6921 Schwarz screening/accCoul: 1.00D-08 6922 6923 ================================== 6924 === Current Density Functional === 6925 ================================== 6926 6927 1.00000000 RPBE Exchange (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) 6928 6929 Superposition of Atomic Density Guess 6930 ------------------------------------- 6931 6932 Sum of atomic energies: -128.50462544 6933 6934 Non-variational initial energy 6935 ------------------------------ 6936 6937 Total energy = -128.504625 6938 1-e energy = -182.542959 6939 2-e energy = 54.038334 6940 HOMO = -0.852610 6941 LUMO = 1.078259 6942 6943 Time after variat. SCF: 1.8 6944 Time prior to 1st pass: 1.8 6945 6946 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 6947 Record size in doubles = 12289 No. of grid_pts per rec = 3070 6948 Max. records in memory = 3 Max. recs in file = 253312716 6949 6950 6951 Memory utilization after 1st SCF pass: 6952 Heap Space remaining (MW): 13.07 13069003 6953 Stack Space remaining (MW): 13.11 13107024 6954 6955 convergence iter energy DeltaE RMS-Dens Diis-err time 6956 ---------------- ----- ----------------- --------- --------- --------- ------ 6957 d= 0,ls=0.0,diis 1 -128.5747004838 -1.29D+02 1.02D-02 7.51D-02 1.8 6958 d= 0,ls=0.0,diis 2 -128.5743511997 3.49D-04 6.70D-03 3.33D-02 1.8 6959 d= 0,ls=0.0,diis 3 -128.5761619752 -1.81D-03 2.20D-03 7.73D-03 1.8 6960 d= 0,ls=0.0,diis 4 -128.5767181239 -5.56D-04 9.51D-06 1.30D-07 1.9 6961 d= 0,ls=0.0,diis 5 -128.5767181334 -9.53D-09 3.62D-07 2.09D-10 1.9 6962 6963 6964 Total DFT energy = -128.576718133413 6965 One electron energy = -182.244066131315 6966 Coulomb energy = 65.756150854623 6967 Exchange-Corr. energy = -12.088802856721 6968 Nuclear repulsion energy = 0.000000000000 6969 6970 Numeric. integr. density = 9.999999360824 6971 6972 Total iterative time = 0.1s 6973 6974 6975 6976 DFT Final Molecular Orbital Analysis 6977 ------------------------------------ 6978 6979 Vector 1 Occ=2.000000D+00 E=-3.049591D+01 6980 MO Center= 2.9D-18, 5.8D-18, 1.1D-18, r^2= 9.5D-03 6981 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6982 ----- ------------ --------------- ----- ------------ --------------- 6983 1 0.999355 1 Ne s 6984 6985 Vector 2 Occ=2.000000D+00 E=-1.281662D+00 6986 MO Center= 5.0D-17, -8.9D-17, 3.0D-18, r^2= 2.7D-01 6987 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6988 ----- ------------ --------------- ----- ------------ --------------- 6989 2 0.567399 1 Ne s 3 0.527313 1 Ne s 6990 1 -0.259677 1 Ne s 6991 6992 Vector 3 Occ=2.000000D+00 E=-4.390898D-01 6993 MO Center= -8.4D-18, 9.3D-17, 8.9D-18, r^2= 3.6D-01 6994 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6995 ----- ------------ --------------- ----- ------------ --------------- 6996 5 0.797690 1 Ne py 8 0.334333 1 Ne py 6997 6998 Vector 4 Occ=2.000000D+00 E=-4.390898D-01 6999 MO Center= 5.2D-17, 6.3D-17, -8.7D-17, r^2= 3.6D-01 7000 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7001 ----- ------------ --------------- ----- ------------ --------------- 7002 6 0.797462 1 Ne pz 9 0.334237 1 Ne pz 7003 7004 Vector 5 Occ=2.000000D+00 E=-4.390898D-01 7005 MO Center= -2.1D-17, -3.7D-17, 1.2D-17, r^2= 3.6D-01 7006 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7007 ----- ------------ --------------- ----- ------------ --------------- 7008 4 0.800337 1 Ne px 7 0.335442 1 Ne px 7009 7010 Vector 6 Occ=0.000000D+00 E= 8.098499D-01 7011 MO Center= -2.6D-16, -1.1D-16, 1.6D-16, r^2= 1.1D+00 7012 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7013 ----- ------------ --------------- ----- ------------ --------------- 7014 7 0.873099 1 Ne px 4 -0.642916 1 Ne px 7015 9 -0.494620 1 Ne pz 8 0.383607 1 Ne py 7016 6 0.364219 1 Ne pz 5 -0.282473 1 Ne py 7017 7018 Vector 7 Occ=0.000000D+00 E= 8.098499D-01 7019 MO Center= -9.9D-17, 3.0D-16, 4.6D-17, r^2= 1.1D+00 7020 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7021 ----- ------------ --------------- ----- ------------ --------------- 7022 8 1.001255 1 Ne py 5 -0.737285 1 Ne py 7023 7 -0.368193 1 Ne px 4 0.271123 1 Ne px 7024 7025 Vector 8 Occ=0.000000D+00 E= 8.098499D-01 7026 MO Center= 2.9D-16, 3.8D-17, 5.8D-16, r^2= 1.1D+00 7027 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7028 ----- ------------ --------------- ----- ------------ --------------- 7029 9 0.945214 1 Ne pz 6 -0.696018 1 Ne pz 7030 7 0.506199 1 Ne px 4 -0.372745 1 Ne px 7031 7032 Vector 9 Occ=0.000000D+00 E= 1.086777D+00 7033 MO Center= 3.1D-17, -1.2D-16, -7.1D-16, r^2= 9.2D-01 7034 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7035 ----- ------------ --------------- ----- ------------ --------------- 7036 3 2.617239 1 Ne s 2 -1.479505 1 Ne s 7037 10 -0.544010 1 Ne dxx 13 -0.544010 1 Ne dyy 7038 15 -0.544010 1 Ne dzz 7039 7040 Vector 10 Occ=0.000000D+00 E= 2.644040D+00 7041 MO Center= 1.3D-16, -8.4D-17, -1.9D-18, r^2= 4.1D-01 7042 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7043 ----- ------------ --------------- ----- ------------ --------------- 7044 10 0.881656 1 Ne dxx 13 -0.826099 1 Ne dyy 7045 11 -0.203116 1 Ne dxy 14 0.179131 1 Ne dyz 7046 7047 Vector 11 Occ=0.000000D+00 E= 2.644040D+00 7048 MO Center= 3.0D-17, -6.3D-17, -3.3D-18, r^2= 4.1D-01 7049 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7050 ----- ------------ --------------- ----- ------------ --------------- 7051 14 1.452713 1 Ne dyz 11 0.806685 1 Ne dxy 7052 12 0.431420 1 Ne dxz 7053 7054 Vector 12 Occ=0.000000D+00 E= 2.644040D+00 7055 MO Center= 2.3D-19, -5.0D-17, 9.7D-17, r^2= 4.1D-01 7056 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7057 ----- ------------ --------------- ----- ------------ --------------- 7058 12 1.546969 1 Ne dxz 11 -0.767299 1 Ne dxy 7059 7060 Vector 13 Occ=0.000000D+00 E= 2.644040D+00 7061 MO Center= 9.1D-17, -1.4D-17, -7.6D-18, r^2= 4.1D-01 7062 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7063 ----- ------------ --------------- ----- ------------ --------------- 7064 11 1.307210 1 Ne dxy 14 -0.849900 1 Ne dyz 7065 12 0.623067 1 Ne dxz 10 0.220062 1 Ne dxx 7066 15 -0.204075 1 Ne dzz 7067 7068 Vector 14 Occ=0.000000D+00 E= 2.644040D+00 7069 MO Center= -6.5D-17, -1.6D-16, 1.4D-16, r^2= 4.1D-01 7070 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7071 ----- ------------ --------------- ----- ------------ --------------- 7072 15 0.966276 1 Ne dzz 13 -0.557254 1 Ne dyy 7073 10 -0.409022 1 Ne dxx 14 -0.367310 1 Ne dyz 7074 12 0.177720 1 Ne dxz 7075 7076 Vector 15 Occ=0.000000D+00 E= 4.780334D+00 7077 MO Center= 2.0D-17, -3.2D-17, 3.5D-19, r^2= 5.6D-01 7078 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7079 ----- ------------ --------------- ----- ------------ --------------- 7080 3 2.654740 1 Ne s 10 -1.417266 1 Ne dxx 7081 13 -1.417266 1 Ne dyy 15 -1.417266 1 Ne dzz 7082 1 -0.439224 1 Ne s 2 0.389757 1 Ne s 7083 7084 ----------------------- 7085 Performance information 7086 ----------------------- 7087 7088 Timer overhead = 6.00D-07 seconds/call 7089 7090 Nr. of calls CPU time (s) Wall time (s) GFlops 7091 --------------- ------------------- ------------------------------ ------------------- 7092Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 7093dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.23E-4 2.24E-4 4.48E-5 0.0 0.0 0.0 7094dft: gues 1 1 1 2.30E-2 2.35E-2 2.40E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 7095dft: xc 5 5 5 5.20E-2 5.35E-2 5.50E-2 5.65E-2 5.65E-2 5.65E-2 1.13E-2 0.0 0.0 0.0 7096dft:xcrho 35 42 50 4.00E-3 6.25E-3 8.00E-3 4.88E-3 5.04E-3 5.29E-3 1.06E-4 0.0 0.0 0.0 7097dft:tabcd 35 42 50 4.00E-3 6.00E-3 8.00E-3 6.22E-3 6.90E-3 7.67E-3 1.53E-4 0.0 0.0 0.0 7098dft:ebf 35 42 50 4.00E-3 5.50E-3 8.00E-3 6.08E-3 6.31E-3 6.65E-3 1.33E-4 0.0 0.0 0.0 7099dft:excf 35 42 50 2.00E-3 3.25E-3 5.00E-3 3.08E-3 3.18E-3 3.33E-3 6.67E-5 0.0 0.0 0.0 7100dft:diag 6 6 6 0.0 0.0 0.0 2.88E-4 2.88E-4 2.89E-4 4.82E-5 0.0 0.0 0.0 7101dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.65E-5 3.81E-5 7.63E-6 0.0 0.0 0.0 7102dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 4.77E-4 4.78E-4 4.78E-4 9.56E-5 0.0 0.0 0.0 7103dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.68E-3 1.68E-3 1.68E-3 3.35E-4 0.0 0.0 0.0 7104dft:fockb 5 5 5 5.20E-2 5.35E-2 5.50E-2 5.69E-2 5.69E-2 5.69E-2 1.14E-2 0.0 0.0 0.0 7105dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 9.98E-4 1.04E-3 1.05E-3 2.56E-5 0.0 0.0 0.0 7106dft:scfen 1 1 1 1.00E-3 1.75E-3 2.00E-3 2.35E-3 2.35E-3 2.35E-3 2.35E-3 0.0 0.0 0.0 7107dft:scf 1 1 1 8.20E-2 8.35E-2 8.60E-2 8.72E-2 8.72E-2 8.72E-2 8.72E-2 0.0 0.0 0.0 7108dft:total 1 1 1 9.30E-2 9.50E-2 9.80E-2 1.00E-1 1.00E-1 1.00E-1 1.00E-1 0.0 0.0 0.0 7109 7110 The average no. of pstat calls per process was 2.49D+02 7111 with a timing overhead of 1.49D-04s 7112 7113 7114 Task times cpu: 0.1s wall: 0.1s 7115 7116 7117 NWChem Input Module 7118 ------------------- 7119 7120 7121 7122 NWChem DFT Module 7123 ----------------- 7124 7125 7126 7127 7128 Summary of "ao basis" -> "ao basis" (cartesian) 7129 ------------------------------------------------------------------------------ 7130 Tag Description Shells Functions and Types 7131 ---------------- ------------------------------ ------ --------------------- 7132 Ne user specified 6 15 3s2p1d 7133 7134 7135 Caching 1-el integrals 7136 7137 General Information 7138 ------------------- 7139 SCF calculation type: DFT 7140 Wavefunction type: closed shell. 7141 No. of atoms : 1 7142 No. of electrons : 10 7143 Alpha electrons : 5 7144 Beta electrons : 5 7145 Charge : 0 7146 Spin multiplicity: 1 7147 Use of symmetry is: off; symmetry adaption is: off 7148 Maximum number of iterations: 30 7149 AO basis - number of functions: 15 7150 number of shells: 6 7151 Convergence on energy requested: 1.00D-06 7152 Convergence on density requested: 1.00D-05 7153 Convergence on gradient requested: 5.00D-04 7154 7155 XC Information 7156 -------------- 7157 Slater Exchange Functional 1.000 local 7158 VWN V Correlation Functional 1.000 local 7159 7160 Grid Information 7161 ---------------- 7162 Grid used for XC integration: medium 7163 Radial quadrature: Mura-Knowles 7164 Angular quadrature: Lebedev. 7165 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 7166 --- ---------- --------- --------- --------- 7167 Ne 0.50 49 3.0 434 7168 Grid pruning is: on 7169 Number of quadrature shells: 49 7170 Spatial weights used: Erf1 7171 7172 Convergence Information 7173 ----------------------- 7174 Convergence aids based upon iterative change in 7175 total energy or number of iterations. 7176 Levelshifting, if invoked, occurs when the 7177 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 7178 DIIS, if invoked, will attempt to extrapolate 7179 using up to (NFOCK): 10 stored Fock matrices. 7180 7181 Damping( 0%) Levelshifting(0.5) DIIS 7182 --------------- ------------------- --------------- 7183 dE on: start ASAP start 7184 dE off: 2 iters 30 iters 30 iters 7185 7186 7187 Screening Tolerance Information 7188 ------------------------------- 7189 Density screening/tol_rho: 1.00D-10 7190 AO Gaussian exp screening on grid/accAOfunc: 14 7191 CD Gaussian exp screening on grid/accCDfunc: 20 7192 XC Gaussian exp screening on grid/accXCfunc: 20 7193 Schwarz screening/accCoul: 1.00D-08 7194 7195 ================================== 7196 === Current Density Functional === 7197 ================================== 7198 7199 1.00000000 PKZB Exchange (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) 7200 7201 Superposition of Atomic Density Guess 7202 ------------------------------------- 7203 7204 Sum of atomic energies: -128.50462544 7205 7206 Non-variational initial energy 7207 ------------------------------ 7208 7209 Total energy = -128.504625 7210 1-e energy = -182.542959 7211 2-e energy = 54.038334 7212 HOMO = -0.852610 7213 LUMO = 1.078259 7214 7215 Time after variat. SCF: 1.9 7216 Time prior to 1st pass: 1.9 7217 7218 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 7219 Record size in doubles = 12289 No. of grid_pts per rec = 3070 7220 Max. records in memory = 3 Max. recs in file = 253312716 7221 7222 7223 Memory utilization after 1st SCF pass: 7224 Heap Space remaining (MW): 13.07 13069003 7225 Stack Space remaining (MW): 13.11 13107024 7226 7227 convergence iter energy DeltaE RMS-Dens Diis-err time 7228 ---------------- ----- ----------------- --------- --------- --------- ------ 7229 d= 0,ls=0.0,diis 1 -128.3647809181 -1.28D+02 1.02D-02 7.24D-02 1.9 7230 d= 0,ls=0.0,diis 2 -128.3642219048 5.59D-04 6.63D-03 3.87D-02 1.9 7231 d= 0,ls=0.0,diis 3 -128.3665853820 -2.36D-03 1.81D-03 5.22D-03 2.0 7232 d= 0,ls=0.0,diis 4 -128.3669605377 -3.75D-04 8.98D-06 1.12D-07 2.0 7233 d= 0,ls=0.0,diis 5 -128.3669605460 -8.31D-09 4.80D-07 3.67D-10 2.0 7234 7235 7236 Total DFT energy = -128.366960546026 7237 One electron energy = -182.204273892755 7238 Coulomb energy = 65.710826127955 7239 Exchange-Corr. energy = -11.873512781226 7240 Nuclear repulsion energy = 0.000000000000 7241 7242 Numeric. integr. density = 9.999999356331 7243 7244 Total iterative time = 0.1s 7245 7246 7247 7248 DFT Final Molecular Orbital Analysis 7249 ------------------------------------ 7250 7251 Vector 1 Occ=2.000000D+00 E=-3.046577D+01 7252 MO Center= -2.5D-18, -3.4D-18, 1.4D-18, r^2= 9.5D-03 7253 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7254 ----- ------------ --------------- ----- ------------ --------------- 7255 1 0.999409 1 Ne s 7256 7257 Vector 2 Occ=2.000000D+00 E=-1.291009D+00 7258 MO Center= 2.8D-17, -1.6D-17, -2.8D-17, r^2= 2.7D-01 7259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7260 ----- ------------ --------------- ----- ------------ --------------- 7261 2 0.567876 1 Ne s 3 0.522703 1 Ne s 7262 1 -0.259164 1 Ne s 7263 7264 Vector 3 Occ=2.000000D+00 E=-4.330598D-01 7265 MO Center= -2.7D-18, -1.9D-17, 4.7D-17, r^2= 3.6D-01 7266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7267 ----- ------------ --------------- ----- ------------ --------------- 7268 6 0.776081 1 Ne pz 9 0.326783 1 Ne pz 7269 4 0.182300 1 Ne px 7270 7271 Vector 4 Occ=2.000000D+00 E=-4.330598D-01 7272 MO Center= -3.6D-17, -1.9D-17, 2.7D-17, r^2= 3.6D-01 7273 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7274 ----- ------------ --------------- ----- ------------ --------------- 7275 4 0.720407 1 Ne px 7 0.303341 1 Ne px 7276 5 0.288788 1 Ne py 6 -0.192664 1 Ne pz 7277 7278 Vector 5 Occ=2.000000D+00 E=-4.330598D-01 7279 MO Center= 6.2D-17, -5.9D-17, 2.1D-17, r^2= 3.6D-01 7280 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7281 ----- ------------ --------------- ----- ------------ --------------- 7282 5 0.743059 1 Ne py 8 0.312879 1 Ne py 7283 4 -0.295440 1 Ne px 7284 7285 Vector 6 Occ=0.000000D+00 E= 8.458596D-01 7286 MO Center= 5.0D-17, 8.3D-16, 9.8D-16, r^2= 1.1D+00 7287 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7288 ----- ------------ --------------- ----- ------------ --------------- 7289 9 0.847421 1 Ne pz 8 0.659173 1 Ne py 7290 6 -0.624921 1 Ne pz 5 -0.486100 1 Ne py 7291 7292 Vector 7 Occ=0.000000D+00 E= 8.458596D-01 7293 MO Center= -3.7D-16, 7.6D-16, -6.3D-16, r^2= 1.1D+00 7294 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7295 ----- ------------ --------------- ----- ------------ --------------- 7296 8 0.803086 1 Ne py 9 -0.613543 1 Ne pz 7297 5 -0.592227 1 Ne py 6 0.452450 1 Ne pz 7298 7 -0.363215 1 Ne px 4 0.267849 1 Ne px 7299 7300 Vector 8 Occ=0.000000D+00 E= 8.458596D-01 7301 MO Center= 4.9D-16, 1.0D-16, -1.4D-16, r^2= 1.1D+00 7302 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7303 ----- ------------ --------------- ----- ------------ --------------- 7304 7 1.010300 1 Ne px 4 -0.745034 1 Ne px 7305 8 0.271754 1 Ne py 9 -0.242387 1 Ne pz 7306 5 -0.200402 1 Ne py 6 0.178745 1 Ne pz 7307 7308 Vector 9 Occ=0.000000D+00 E= 1.117504D+00 7309 MO Center= -2.1D-16, -1.6D-15, -3.2D-16, r^2= 9.2D-01 7310 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7311 ----- ------------ --------------- ----- ------------ --------------- 7312 3 2.604662 1 Ne s 2 -1.481029 1 Ne s 7313 10 -0.537132 1 Ne dxx 13 -0.537132 1 Ne dyy 7314 15 -0.537132 1 Ne dzz 7315 7316 Vector 10 Occ=0.000000D+00 E= 2.669665D+00 7317 MO Center= -6.4D-18, -5.9D-17, -3.7D-17, r^2= 4.1D-01 7318 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7319 ----- ------------ --------------- ----- ------------ --------------- 7320 14 1.142609 1 Ne dyz 11 1.124653 1 Ne dxy 7321 12 -0.521628 1 Ne dxz 10 -0.227499 1 Ne dxx 7322 7323 Vector 11 Occ=0.000000D+00 E= 2.669665D+00 7324 MO Center= -2.4D-17, -8.8D-17, 1.4D-16, r^2= 4.1D-01 7325 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7326 ----- ------------ --------------- ----- ------------ --------------- 7327 12 1.225976 1 Ne dxz 14 1.059858 1 Ne dyz 7328 11 -0.331622 1 Ne dxy 10 0.278795 1 Ne dxx 7329 13 -0.226762 1 Ne dyy 7330 7331 Vector 12 Occ=0.000000D+00 E= 2.669665D+00 7332 MO Center= 6.2D-17, 1.1D-16, 4.3D-17, r^2= 4.1D-01 7333 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7334 ----- ------------ --------------- ----- ------------ --------------- 7335 11 1.155831 1 Ne dxy 14 -0.617952 1 Ne dyz 7336 13 -0.539414 1 Ne dyy 10 0.512505 1 Ne dxx 7337 12 0.416514 1 Ne dxz 7338 7339 Vector 13 Occ=0.000000D+00 E= 2.669665D+00 7340 MO Center= 7.0D-18, 2.2D-17, -3.5D-18, r^2= 4.1D-01 7341 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7342 ----- ------------ --------------- ----- ------------ --------------- 7343 12 1.009109 1 Ne dxz 13 0.652395 1 Ne dyy 7344 10 -0.572411 1 Ne dxx 11 0.526740 1 Ne dxy 7345 14 -0.430003 1 Ne dyz 7346 7347 Vector 14 Occ=0.000000D+00 E= 2.669665D+00 7348 MO Center= 1.9D-17, -4.9D-18, 1.1D-16, r^2= 4.1D-01 7349 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7350 ----- ------------ --------------- ----- ------------ --------------- 7351 15 0.990986 1 Ne dzz 10 -0.529342 1 Ne dxx 7352 13 -0.461644 1 Ne dyy 12 0.181936 1 Ne dxz 7353 7354 Vector 15 Occ=0.000000D+00 E= 4.842675D+00 7355 MO Center= -1.2D-17, -5.1D-17, 3.5D-18, r^2= 5.6D-01 7356 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7357 ----- ------------ --------------- ----- ------------ --------------- 7358 3 2.667989 1 Ne s 10 -1.419884 1 Ne dxx 7359 13 -1.419884 1 Ne dyy 15 -1.419884 1 Ne dzz 7360 1 -0.439369 1 Ne s 2 0.383222 1 Ne s 7361 7362 ----------------------- 7363 Performance information 7364 ----------------------- 7365 7366 Timer overhead = 4.00D-07 seconds/call 7367 7368 Nr. of calls CPU time (s) Wall time (s) GFlops 7369 --------------- ------------------- ------------------------------ ------------------- 7370Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 7371dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.22E-4 2.23E-4 4.45E-5 0.0 0.0 0.0 7372dft: gues 1 1 1 2.10E-2 2.25E-2 2.30E-2 2.33E-2 2.33E-2 2.33E-2 2.33E-2 0.0 0.0 0.0 7373dft: xc 5 5 5 6.00E-2 6.20E-2 6.30E-2 6.44E-2 6.44E-2 6.45E-2 1.29E-2 0.0 0.0 0.0 7374dft:xcrho 35 42 45 1.10E-2 1.12E-2 1.20E-2 1.08E-2 1.12E-2 1.17E-2 2.60E-4 0.0 0.0 0.0 7375dft:tabcd 35 42 45 5.00E-3 7.25E-3 9.00E-3 7.47E-3 7.73E-3 8.02E-3 1.78E-4 0.0 0.0 0.0 7376dft:ebf 35 42 45 7.00E-3 7.50E-3 8.00E-3 6.02E-3 6.40E-3 6.95E-3 1.55E-4 0.0 0.0 0.0 7377dft:excf 35 42 45 2.00E-3 3.50E-3 6.00E-3 4.25E-3 4.49E-3 4.68E-3 1.04E-4 0.0 0.0 0.0 7378dft:diag 6 6 6 0.0 0.0 0.0 2.90E-4 2.91E-4 2.92E-4 4.87E-5 0.0 0.0 0.0 7379dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.74E-5 3.96E-5 7.92E-6 0.0 0.0 0.0 7380dft:bld12 5 5 5 0.0 0.0 0.0 4.73E-4 4.73E-4 4.73E-4 9.46E-5 0.0 0.0 0.0 7381dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 1.69E-3 1.69E-3 1.69E-3 3.38E-4 0.0 0.0 0.0 7382dft:fockb 5 5 5 6.00E-2 6.20E-2 6.30E-2 6.49E-2 6.49E-2 6.49E-2 1.30E-2 0.0 0.0 0.0 7383dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 1.00E-3 1.04E-3 1.05E-3 2.56E-5 0.0 0.0 0.0 7384dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.47E-3 2.47E-3 2.47E-3 2.47E-3 0.0 0.0 0.0 7385dft:scf 1 1 1 8.60E-2 8.95E-2 9.30E-2 9.53E-2 9.53E-2 9.53E-2 9.53E-2 0.0 0.0 0.0 7386dft:total 1 1 1 9.70E-2 0.10 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 7387 7388 The average no. of pstat calls per process was 2.49D+02 7389 with a timing overhead of 9.96D-05s 7390 7391 7392 Task times cpu: 0.1s wall: 0.1s 7393 7394 7395 NWChem Input Module 7396 ------------------- 7397 7398 7399 7400 NWChem DFT Module 7401 ----------------- 7402 7403 7404 7405 7406 Summary of "ao basis" -> "ao basis" (cartesian) 7407 ------------------------------------------------------------------------------ 7408 Tag Description Shells Functions and Types 7409 ---------------- ------------------------------ ------ --------------------- 7410 Ne user specified 6 15 3s2p1d 7411 7412 7413 Caching 1-el integrals 7414 7415 General Information 7416 ------------------- 7417 SCF calculation type: DFT 7418 Wavefunction type: closed shell. 7419 No. of atoms : 1 7420 No. of electrons : 10 7421 Alpha electrons : 5 7422 Beta electrons : 5 7423 Charge : 0 7424 Spin multiplicity: 1 7425 Use of symmetry is: off; symmetry adaption is: off 7426 Maximum number of iterations: 30 7427 AO basis - number of functions: 15 7428 number of shells: 6 7429 Convergence on energy requested: 1.00D-06 7430 Convergence on density requested: 1.00D-05 7431 Convergence on gradient requested: 5.00D-04 7432 7433 XC Information 7434 -------------- 7435 Slater Exchange Functional 1.000 local 7436 VWN V Correlation Functional 1.000 local 7437 7438 Grid Information 7439 ---------------- 7440 Grid used for XC integration: medium 7441 Radial quadrature: Mura-Knowles 7442 Angular quadrature: Lebedev. 7443 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 7444 --- ---------- --------- --------- --------- 7445 Ne 0.50 49 3.0 434 7446 Grid pruning is: on 7447 Number of quadrature shells: 49 7448 Spatial weights used: Erf1 7449 7450 Convergence Information 7451 ----------------------- 7452 Convergence aids based upon iterative change in 7453 total energy or number of iterations. 7454 Levelshifting, if invoked, occurs when the 7455 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 7456 DIIS, if invoked, will attempt to extrapolate 7457 using up to (NFOCK): 10 stored Fock matrices. 7458 7459 Damping( 0%) Levelshifting(0.5) DIIS 7460 --------------- ------------------- --------------- 7461 dE on: start ASAP start 7462 dE off: 2 iters 30 iters 30 iters 7463 7464 7465 Screening Tolerance Information 7466 ------------------------------- 7467 Density screening/tol_rho: 1.00D-10 7468 AO Gaussian exp screening on grid/accAOfunc: 14 7469 CD Gaussian exp screening on grid/accCDfunc: 20 7470 XC Gaussian exp screening on grid/accXCfunc: 20 7471 Schwarz screening/accCoul: 1.00D-08 7472 7473 ================================== 7474 === Current Density Functional === 7475 ================================== 7476 7477 1.00000000 TPSS Exchange (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) 7478 7479 Superposition of Atomic Density Guess 7480 ------------------------------------- 7481 7482 Sum of atomic energies: -128.50462544 7483 7484 Non-variational initial energy 7485 ------------------------------ 7486 7487 Total energy = -128.504625 7488 1-e energy = -182.542959 7489 2-e energy = 54.038334 7490 HOMO = -0.852610 7491 LUMO = 1.078259 7492 7493 Time after variat. SCF: 2.0 7494 Time prior to 1st pass: 2.0 7495 7496 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 7497 Record size in doubles = 12289 No. of grid_pts per rec = 3070 7498 Max. records in memory = 3 Max. recs in file = 253312716 7499 7500 7501 Memory utilization after 1st SCF pass: 7502 Heap Space remaining (MW): 13.07 13069003 7503 Stack Space remaining (MW): 13.11 13107024 7504 7505 convergence iter energy DeltaE RMS-Dens Diis-err time 7506 ---------------- ----- ----------------- --------- --------- --------- ------ 7507 d= 0,ls=0.0,diis 1 -128.5942484312 -1.29D+02 8.69D-03 4.56D-02 2.0 7508 d= 0,ls=0.0,diis 2 -128.5941302170 1.18D-04 5.21D-03 2.22D-02 2.0 7509 d= 0,ls=0.0,diis 3 -128.5954452314 -1.32D-03 1.53D-03 3.73D-03 2.1 7510 d= 0,ls=0.0,diis 4 -128.5957136746 -2.68D-04 4.87D-06 3.54D-08 2.1 7511 d= 0,ls=0.0,diis 5 -128.5957136771 -2.58D-09 1.45D-07 3.38D-11 2.1 7512 7513 7514 Total DFT energy = -128.595713677139 7515 One electron energy = -182.286012484154 7516 Coulomb energy = 65.805323063055 7517 Exchange-Corr. energy = -12.115024256041 7518 Nuclear repulsion energy = 0.000000000000 7519 7520 Numeric. integr. density = 9.999999364247 7521 7522 Total iterative time = 0.1s 7523 7524 7525 7526 DFT Final Molecular Orbital Analysis 7527 ------------------------------------ 7528 7529 Vector 1 Occ=2.000000D+00 E=-3.065351D+01 7530 MO Center= 4.4D-18, 1.2D-18, 1.0D-19, r^2= 9.5D-03 7531 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7532 ----- ------------ --------------- ----- ------------ --------------- 7533 1 0.999688 1 Ne s 7534 7535 Vector 2 Occ=2.000000D+00 E=-1.312131D+00 7536 MO Center= 5.8D-17, 2.1D-17, -5.0D-18, r^2= 2.7D-01 7537 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7538 ----- ------------ --------------- ----- ------------ --------------- 7539 2 0.569394 1 Ne s 3 0.523553 1 Ne s 7540 1 -0.259248 1 Ne s 7541 7542 Vector 3 Occ=2.000000D+00 E=-4.502490D-01 7543 MO Center= -2.4D-17, -2.2D-17, -5.6D-17, r^2= 3.6D-01 7544 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7545 ----- ------------ --------------- ----- ------------ --------------- 7546 6 0.765687 1 Ne pz 9 0.319797 1 Ne pz 7547 4 -0.227950 1 Ne px 7548 7549 Vector 4 Occ=2.000000D+00 E=-4.502490D-01 7550 MO Center= -4.5D-17, -4.7D-17, 8.8D-17, r^2= 3.6D-01 7551 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7552 ----- ------------ --------------- ----- ------------ --------------- 7553 5 0.712043 1 Ne py 4 0.363732 1 Ne px 7554 8 0.297392 1 Ne py 7 0.151916 1 Ne px 7555 7556 Vector 5 Occ=2.000000D+00 E=-4.502490D-01 7557 MO Center= -1.1D-16, 7.4D-17, -4.7D-17, r^2= 3.6D-01 7558 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7559 ----- ------------ --------------- ----- ------------ --------------- 7560 4 0.676535 1 Ne px 5 -0.362261 1 Ne py 7561 7 0.282562 1 Ne px 6 0.230281 1 Ne pz 7562 8 -0.151302 1 Ne py 7563 7564 Vector 6 Occ=0.000000D+00 E= 8.225797D-01 7565 MO Center= 4.0D-16, -1.3D-16, 3.3D-16, r^2= 1.1D+00 7566 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7567 ----- ------------ --------------- ----- ------------ --------------- 7568 7 0.842772 1 Ne px 9 0.633667 1 Ne pz 7569 4 -0.619898 1 Ne px 6 -0.466092 1 Ne pz 7570 8 -0.207142 1 Ne py 5 0.152363 1 Ne py 7571 7572 Vector 7 Occ=0.000000D+00 E= 8.225797D-01 7573 MO Center= 2.1D-18, 7.2D-18, 9.8D-17, r^2= 1.1D+00 7574 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7575 ----- ------------ --------------- ----- ------------ --------------- 7576 9 0.866144 1 Ne pz 6 -0.637090 1 Ne pz 7577 7 -0.630237 1 Ne px 4 0.463568 1 Ne px 7578 7579 Vector 8 Occ=0.000000D+00 E= 8.225797D-01 7580 MO Center= -4.0D-17, 1.7D-17, -1.2D-17, r^2= 1.1D+00 7581 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7582 ----- ------------ --------------- ----- ------------ --------------- 7583 8 1.050950 1 Ne py 5 -0.773023 1 Ne py 7584 7 0.217355 1 Ne px 4 -0.159875 1 Ne px 7585 7586 Vector 9 Occ=0.000000D+00 E= 1.093201D+00 7587 MO Center= -3.0D-16, 6.7D-17, -3.6D-16, r^2= 9.2D-01 7588 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7589 ----- ------------ --------------- ----- ------------ --------------- 7590 3 2.615578 1 Ne s 2 -1.479080 1 Ne s 7591 10 -0.542739 1 Ne dxx 13 -0.542739 1 Ne dyy 7592 15 -0.542739 1 Ne dzz 7593 7594 Vector 10 Occ=0.000000D+00 E= 2.673807D+00 7595 MO Center= -2.5D-17, 8.0D-17, -5.3D-17, r^2= 4.1D-01 7596 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7597 ----- ------------ --------------- ----- ------------ --------------- 7598 14 1.546211 1 Ne dyz 10 -0.443886 1 Ne dxx 7599 15 0.274859 1 Ne dzz 13 0.169027 1 Ne dyy 7600 7601 Vector 11 Occ=0.000000D+00 E= 2.673807D+00 7602 MO Center= -6.2D-17, -3.1D-17, -4.8D-18, r^2= 4.1D-01 7603 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7604 ----- ------------ --------------- ----- ------------ --------------- 7605 12 1.132039 1 Ne dxz 15 0.620590 1 Ne dzz 7606 11 -0.603223 1 Ne dxy 14 -0.436412 1 Ne dyz 7607 10 -0.357089 1 Ne dxx 13 -0.263501 1 Ne dyy 7608 7609 Vector 12 Occ=0.000000D+00 E= 2.673807D+00 7610 MO Center= -4.0D-18, -2.7D-17, -8.7D-17, r^2= 4.1D-01 7611 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7612 ----- ------------ --------------- ----- ------------ --------------- 7613 12 1.231616 1 Ne dxz 15 -0.663038 1 Ne dzz 7614 13 0.488817 1 Ne dyy 11 0.190679 1 Ne dxy 7615 10 0.174221 1 Ne dxx 14 0.170101 1 Ne dyz 7616 7617 Vector 13 Occ=0.000000D+00 E= 2.673807D+00 7618 MO Center= -7.0D-17, -2.3D-17, 5.3D-18, r^2= 4.1D-01 7619 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7620 ----- ------------ --------------- ----- ------------ --------------- 7621 11 1.233489 1 Ne dxy 10 -0.630506 1 Ne dxx 7622 14 -0.508700 1 Ne dyz 13 0.397511 1 Ne dyy 7623 15 0.232995 1 Ne dzz 7624 7625 Vector 14 Occ=0.000000D+00 E= 2.673807D+00 7626 MO Center= 2.2D-16, -1.7D-16, 8.7D-17, r^2= 4.1D-01 7627 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7628 ----- ------------ --------------- ----- ------------ --------------- 7629 11 1.038007 1 Ne dxy 13 -0.710662 1 Ne dyy 7630 10 0.497555 1 Ne dxx 12 0.442090 1 Ne dxz 7631 14 0.362030 1 Ne dyz 15 0.213107 1 Ne dzz 7632 7633 Vector 15 Occ=0.000000D+00 E= 4.832469D+00 7634 MO Center= 1.1D-17, -4.4D-18, -1.4D-17, r^2= 5.6D-01 7635 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7636 ----- ------------ --------------- ----- ------------ --------------- 7637 3 2.657119 1 Ne s 10 -1.417751 1 Ne dxx 7638 13 -1.417751 1 Ne dyy 15 -1.417751 1 Ne dzz 7639 1 -0.438726 1 Ne s 2 0.388473 1 Ne s 7640 7641 ----------------------- 7642 Performance information 7643 ----------------------- 7644 7645 Timer overhead = 5.00D-07 seconds/call 7646 7647 Nr. of calls CPU time (s) Wall time (s) GFlops 7648 --------------- ------------------- ------------------------------ ------------------- 7649Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 7650dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.28E-4 2.30E-4 4.60E-5 0.0 0.0 0.0 7651dft: gues 1 1 1 2.20E-2 2.27E-2 2.30E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 7652dft: xc 5 5 5 5.90E-2 6.22E-2 6.40E-2 6.74E-2 6.74E-2 6.74E-2 1.35E-2 0.0 0.0 0.0 7653dft:xcrho 35 42 45 8.00E-3 1.05E-2 1.20E-2 1.08E-2 1.12E-2 1.17E-2 2.59E-4 0.0 0.0 0.0 7654dft:tabcd 35 42 45 7.00E-3 8.00E-3 1.00E-2 7.44E-3 7.93E-3 8.64E-3 1.92E-4 0.0 0.0 0.0 7655dft:ebf 35 42 45 4.00E-3 7.00E-3 9.00E-3 6.32E-3 6.44E-3 6.70E-3 1.49E-4 0.0 0.0 0.0 7656dft:excf 35 42 45 7.00E-3 7.00E-3 7.00E-3 6.63E-3 6.87E-3 7.18E-3 1.59E-4 0.0 0.0 0.0 7657dft:diag 6 6 6 0.0 7.50E-4 1.00E-3 2.99E-4 2.99E-4 2.99E-4 4.99E-5 0.0 0.0 0.0 7658dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.86E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 7659dft:bld12 5 5 5 0.0 0.0 0.0 4.73E-4 4.75E-4 4.76E-4 9.53E-5 0.0 0.0 0.0 7660dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.68E-3 1.68E-3 1.69E-3 3.37E-4 0.0 0.0 0.0 7661dft:fockb 5 5 5 5.90E-2 6.22E-2 6.40E-2 6.78E-2 6.79E-2 6.79E-2 1.36E-2 0.0 0.0 0.0 7662dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 9.97E-4 1.04E-3 1.05E-3 2.57E-5 0.0 0.0 0.0 7663dft:scfen 1 1 1 0.0 1.50E-3 2.00E-3 2.47E-3 2.47E-3 2.47E-3 2.47E-3 0.0 0.0 0.0 7664dft:scf 1 1 1 8.90E-2 9.12E-2 9.30E-2 9.83E-2 9.83E-2 9.83E-2 9.83E-2 0.0 0.0 0.0 7665dft:total 1 1 1 0.10 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 7666 7667 The average no. of pstat calls per process was 2.49D+02 7668 with a timing overhead of 1.24D-04s 7669 7670 7671 Task times cpu: 0.1s wall: 0.1s 7672 7673 7674 NWChem Input Module 7675 ------------------- 7676 7677 7678 7679 NWChem DFT Module 7680 ----------------- 7681 7682 7683 7684 7685 Summary of "ao basis" -> "ao basis" (cartesian) 7686 ------------------------------------------------------------------------------ 7687 Tag Description Shells Functions and Types 7688 ---------------- ------------------------------ ------ --------------------- 7689 Ne user specified 6 15 3s2p1d 7690 7691 7692 Caching 1-el integrals 7693 7694 General Information 7695 ------------------- 7696 SCF calculation type: DFT 7697 Wavefunction type: closed shell. 7698 No. of atoms : 1 7699 No. of electrons : 10 7700 Alpha electrons : 5 7701 Beta electrons : 5 7702 Charge : 0 7703 Spin multiplicity: 1 7704 Use of symmetry is: off; symmetry adaption is: off 7705 Maximum number of iterations: 30 7706 AO basis - number of functions: 15 7707 number of shells: 6 7708 Convergence on energy requested: 1.00D-06 7709 Convergence on density requested: 1.00D-05 7710 Convergence on gradient requested: 5.00D-04 7711 7712 XC Information 7713 -------------- 7714 Slater Exchange Functional 1.000 local 7715 VWN V Correlation Functional 1.000 local 7716 7717 Grid Information 7718 ---------------- 7719 Grid used for XC integration: medium 7720 Radial quadrature: Mura-Knowles 7721 Angular quadrature: Lebedev. 7722 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 7723 --- ---------- --------- --------- --------- 7724 Ne 0.50 49 3.0 434 7725 Grid pruning is: on 7726 Number of quadrature shells: 49 7727 Spatial weights used: Erf1 7728 7729 Convergence Information 7730 ----------------------- 7731 Convergence aids based upon iterative change in 7732 total energy or number of iterations. 7733 Levelshifting, if invoked, occurs when the 7734 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 7735 DIIS, if invoked, will attempt to extrapolate 7736 using up to (NFOCK): 10 stored Fock matrices. 7737 7738 Damping( 0%) Levelshifting(0.5) DIIS 7739 --------------- ------------------- --------------- 7740 dE on: start ASAP start 7741 dE off: 2 iters 30 iters 30 iters 7742 7743 7744 Screening Tolerance Information 7745 ------------------------------- 7746 Density screening/tol_rho: 1.00D-10 7747 AO Gaussian exp screening on grid/accAOfunc: 14 7748 CD Gaussian exp screening on grid/accCDfunc: 20 7749 XC Gaussian exp screening on grid/accXCfunc: 20 7750 Schwarz screening/accCoul: 1.00D-08 7751 7752 ================================== 7753 === Current Density Functional === 7754 ================================== 7755 7756 1.00000000 M05 Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 7757 7758 Superposition of Atomic Density Guess 7759 ------------------------------------- 7760 7761 Sum of atomic energies: -128.50462544 7762 7763 Non-variational initial energy 7764 ------------------------------ 7765 7766 Total energy = -128.504625 7767 1-e energy = -182.542959 7768 2-e energy = 54.038334 7769 HOMO = -0.852610 7770 LUMO = 1.078259 7771 7772 Time after variat. SCF: 2.1 7773 Time prior to 1st pass: 2.1 7774 7775 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 7776 Record size in doubles = 12289 No. of grid_pts per rec = 3070 7777 Max. records in memory = 3 Max. recs in file = 253312716 7778 7779 7780 Memory utilization after 1st SCF pass: 7781 Heap Space remaining (MW): 13.07 13069003 7782 Stack Space remaining (MW): 13.11 13107024 7783 7784 convergence iter energy DeltaE RMS-Dens Diis-err time 7785 ---------------- ----- ----------------- --------- --------- --------- ------ 7786 d= 0,ls=0.0,diis 1 -128.5719928382 -1.29D+02 7.08D-03 9.01D-02 2.1 7787 d= 0,ls=0.0,diis 2 -128.5720140752 -2.12D-05 6.04D-03 1.91D-02 2.1 7788 d= 0,ls=0.0,diis 3 -128.5725742121 -5.60D-04 2.66D-03 1.09D-02 2.2 7789 d= 0,ls=0.0,diis 4 -128.5733728545 -7.99D-04 2.42D-05 9.39D-07 2.2 7790 d= 0,ls=0.0,diis 5 -128.5733729247 -7.03D-08 2.53D-07 9.85D-11 2.2 7791 7792 7793 Total DFT energy = -128.573372924732 7794 One electron energy = -182.317532710432 7795 Coulomb energy = 65.838370533544 7796 Exchange-Corr. energy = -12.094210747843 7797 Nuclear repulsion energy = 0.000000000000 7798 7799 Numeric. integr. density = 9.999999370360 7800 7801 Total iterative time = 0.1s 7802 7803 7804 7805 DFT Final Molecular Orbital Analysis 7806 ------------------------------------ 7807 7808 Vector 1 Occ=2.000000D+00 E=-3.031487D+01 7809 MO Center= 8.3D-18, 1.9D-18, 8.3D-19, r^2= 9.5D-03 7810 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7811 ----- ------------ --------------- ----- ------------ --------------- 7812 1 0.999057 1 Ne s 7813 7814 Vector 2 Occ=2.000000D+00 E=-1.256064D+00 7815 MO Center= 6.5D-18, 5.9D-18, 8.4D-18, r^2= 2.7D-01 7816 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7817 ----- ------------ --------------- ----- ------------ --------------- 7818 2 0.568939 1 Ne s 3 0.515801 1 Ne s 7819 1 -0.258880 1 Ne s 7820 7821 Vector 3 Occ=2.000000D+00 E=-4.257990D-01 7822 MO Center= 5.8D-18, -3.5D-17, 8.2D-18, r^2= 3.6D-01 7823 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7824 ----- ------------ --------------- ----- ------------ --------------- 7825 6 0.605376 1 Ne pz 5 0.498613 1 Ne py 7826 9 0.251257 1 Ne pz 8 0.206946 1 Ne py 7827 4 -0.169592 1 Ne px 7828 7829 Vector 4 Occ=2.000000D+00 E=-4.257990D-01 7830 MO Center= -5.0D-17, -2.2D-17, 3.4D-17, r^2= 3.6D-01 7831 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7832 ----- ------------ --------------- ----- ------------ --------------- 7833 5 0.542113 1 Ne py 4 0.507256 1 Ne px 7834 6 -0.304403 1 Ne pz 8 0.225000 1 Ne py 7835 7 0.210533 1 Ne px 7836 7837 Vector 5 Occ=2.000000D+00 E=-4.257990D-01 7838 MO Center= 3.2D-18, -1.5D-17, 7.8D-18, r^2= 3.6D-01 7839 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7840 ----- ------------ --------------- ----- ------------ --------------- 7841 4 0.598152 1 Ne px 6 0.429785 1 Ne pz 7842 5 -0.318363 1 Ne py 7 0.248259 1 Ne px 7843 9 0.178379 1 Ne pz 7844 7845 Vector 6 Occ=0.000000D+00 E= 8.048259D-01 7846 MO Center= -2.2D-17, -4.2D-17, -1.3D-17, r^2= 1.1D+00 7847 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7848 ----- ------------ --------------- ----- ------------ --------------- 7849 8 1.013078 1 Ne py 5 -0.743690 1 Ne py 7850 9 0.350125 1 Ne pz 6 -0.257023 1 Ne pz 7851 7852 Vector 7 Occ=0.000000D+00 E= 8.048259D-01 7853 MO Center= 4.8D-17, 1.6D-17, 1.2D-17, r^2= 1.1D+00 7854 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7855 ----- ------------ --------------- ----- ------------ --------------- 7856 7 1.003898 1 Ne px 4 -0.736951 1 Ne px 7857 9 -0.330745 1 Ne pz 6 0.242796 1 Ne pz 7858 8 0.196412 1 Ne py 7859 7860 Vector 8 Occ=0.000000D+00 E= 8.048259D-01 7861 MO Center= -3.0D-16, 2.5D-16, -6.9D-16, r^2= 1.1D+00 7862 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7863 ----- ------------ --------------- ----- ------------ --------------- 7864 9 0.961145 1 Ne pz 6 -0.705567 1 Ne pz 7865 7 0.375639 1 Ne px 8 -0.301455 1 Ne py 7866 4 -0.275753 1 Ne px 5 0.221295 1 Ne py 7867 7868 Vector 9 Occ=0.000000D+00 E= 1.082211D+00 7869 MO Center= 1.6D-16, -1.8D-16, 6.5D-16, r^2= 9.3D-01 7870 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7871 ----- ------------ --------------- ----- ------------ --------------- 7872 3 2.629253 1 Ne s 2 -1.476865 1 Ne s 7873 10 -0.549940 1 Ne dxx 13 -0.549940 1 Ne dyy 7874 15 -0.549940 1 Ne dzz 7875 7876 Vector 10 Occ=0.000000D+00 E= 2.619239D+00 7877 MO Center= -2.8D-19, 3.0D-17, -1.6D-16, r^2= 4.1D-01 7878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7879 ----- ------------ --------------- ----- ------------ --------------- 7880 14 1.473172 1 Ne dyz 12 -0.861222 1 Ne dxz 7881 11 0.253221 1 Ne dxy 7882 7883 Vector 11 Occ=0.000000D+00 E= 2.619239D+00 7884 MO Center= 6.5D-17, 2.3D-16, 1.8D-17, r^2= 4.1D-01 7885 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7886 ----- ------------ --------------- ----- ------------ --------------- 7887 12 0.935413 1 Ne dxz 14 0.741687 1 Ne dyz 7888 10 -0.617102 1 Ne dxx 13 0.565424 1 Ne dyy 7889 11 -0.410515 1 Ne dxy 7890 7891 Vector 12 Occ=0.000000D+00 E= 2.619239D+00 7892 MO Center= 6.3D-17, -7.1D-17, 2.1D-17, r^2= 4.1D-01 7893 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7894 ----- ------------ --------------- ----- ------------ --------------- 7895 11 1.353290 1 Ne dxy 10 -0.529837 1 Ne dxx 7896 13 0.414290 1 Ne dyy 12 -0.351575 1 Ne dxz 7897 14 -0.337008 1 Ne dyz 7898 7899 Vector 13 Occ=0.000000D+00 E= 2.619239D+00 7900 MO Center= 6.0D-17, 3.4D-17, 4.6D-17, r^2= 4.1D-01 7901 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7902 ----- ------------ --------------- ----- ------------ --------------- 7903 12 1.120143 1 Ne dxz 11 0.951105 1 Ne dxy 7904 13 -0.431630 1 Ne dyy 14 0.407542 1 Ne dyz 7905 10 0.385870 1 Ne dxx 7906 7907 Vector 14 Occ=0.000000D+00 E= 2.619239D+00 7908 MO Center= -3.5D-17, -8.1D-17, -1.4D-16, r^2= 4.1D-01 7909 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7910 ----- ------------ --------------- ----- ------------ --------------- 7911 15 0.990820 1 Ne dzz 13 -0.563400 1 Ne dyy 7912 10 -0.427420 1 Ne dxx 11 -0.177097 1 Ne dxy 7913 7914 Vector 15 Occ=0.000000D+00 E= 4.765711D+00 7915 MO Center= 1.3D-17, -3.0D-18, 3.7D-17, r^2= 5.6D-01 7916 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7917 ----- ------------ --------------- ----- ------------ --------------- 7918 3 2.645115 1 Ne s 10 -1.414967 1 Ne dxx 7919 13 -1.414967 1 Ne dyy 15 -1.414967 1 Ne dzz 7920 1 -0.440401 1 Ne s 2 0.397439 1 Ne s 7921 7922 ----------------------- 7923 Performance information 7924 ----------------------- 7925 7926 Timer overhead = 5.00D-07 seconds/call 7927 7928 Nr. of calls CPU time (s) Wall time (s) GFlops 7929 --------------- ------------------- ------------------------------ ------------------- 7930Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 7931dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.32E-4 2.33E-4 2.34E-4 4.68E-5 0.0 0.0 0.0 7932dft: gues 1 1 1 2.10E-2 2.22E-2 2.30E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 7933dft: xc 5 5 5 6.10E-2 6.25E-2 6.60E-2 6.68E-2 6.68E-2 6.68E-2 1.34E-2 0.0 0.0 0.0 7934dft:xcrho 35 42 55 9.00E-3 1.10E-2 1.20E-2 1.10E-2 1.12E-2 1.13E-2 2.06E-4 0.0 0.0 0.0 7935dft:tabcd 35 42 55 8.00E-3 9.25E-3 1.20E-2 7.85E-3 8.25E-3 8.78E-3 1.60E-4 0.0 0.0 0.0 7936dft:ebf 35 42 55 6.00E-3 6.75E-3 9.00E-3 6.17E-3 6.43E-3 6.88E-3 1.25E-4 0.0 0.0 0.0 7937dft:excf 35 42 55 3.00E-3 5.00E-3 7.00E-3 6.07E-3 6.17E-3 6.27E-3 1.14E-4 0.0 0.0 0.0 7938dft:diag 6 6 6 0.0 0.0 0.0 2.91E-4 2.93E-4 2.94E-4 4.90E-5 0.0 0.0 0.0 7939dft:vcoul 5 5 5 0.0 0.0 0.0 3.41E-5 3.60E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 7940dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 4.79E-4 4.80E-4 4.81E-4 9.61E-5 0.0 0.0 0.0 7941dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.68E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 7942dft:fockb 5 5 5 6.20E-2 6.35E-2 6.70E-2 6.73E-2 6.73E-2 6.73E-2 1.35E-2 0.0 0.0 0.0 7943dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 9.97E-4 1.03E-3 1.05E-3 2.56E-5 0.0 0.0 0.0 7944dft:scfen 1 1 1 1.00E-3 1.75E-3 2.00E-3 2.49E-3 2.49E-3 2.49E-3 2.49E-3 0.0 0.0 0.0 7945dft:scf 1 1 1 8.90E-2 9.25E-2 9.70E-2 9.77E-2 9.77E-2 9.77E-2 9.77E-2 0.0 0.0 0.0 7946dft:total 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 7947 7948 The average no. of pstat calls per process was 2.49D+02 7949 with a timing overhead of 1.24D-04s 7950 7951 7952 Task times cpu: 0.1s wall: 0.1s 7953 7954 7955 NWChem Input Module 7956 ------------------- 7957 7958 7959 7960 NWChem DFT Module 7961 ----------------- 7962 7963 7964 7965 7966 Summary of "ao basis" -> "ao basis" (cartesian) 7967 ------------------------------------------------------------------------------ 7968 Tag Description Shells Functions and Types 7969 ---------------- ------------------------------ ------ --------------------- 7970 Ne user specified 6 15 3s2p1d 7971 7972 7973 Caching 1-el integrals 7974 7975 General Information 7976 ------------------- 7977 SCF calculation type: DFT 7978 Wavefunction type: closed shell. 7979 No. of atoms : 1 7980 No. of electrons : 10 7981 Alpha electrons : 5 7982 Beta electrons : 5 7983 Charge : 0 7984 Spin multiplicity: 1 7985 Use of symmetry is: off; symmetry adaption is: off 7986 Maximum number of iterations: 30 7987 AO basis - number of functions: 15 7988 number of shells: 6 7989 Convergence on energy requested: 1.00D-06 7990 Convergence on density requested: 1.00D-05 7991 Convergence on gradient requested: 5.00D-04 7992 7993 XC Information 7994 -------------- 7995 Slater Exchange Functional 1.000 local 7996 VWN V Correlation Functional 1.000 local 7997 7998 Grid Information 7999 ---------------- 8000 Grid used for XC integration: medium 8001 Radial quadrature: Mura-Knowles 8002 Angular quadrature: Lebedev. 8003 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 8004 --- ---------- --------- --------- --------- 8005 Ne 0.50 49 3.0 434 8006 Grid pruning is: on 8007 Number of quadrature shells: 49 8008 Spatial weights used: Erf1 8009 8010 Convergence Information 8011 ----------------------- 8012 Convergence aids based upon iterative change in 8013 total energy or number of iterations. 8014 Levelshifting, if invoked, occurs when the 8015 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8016 DIIS, if invoked, will attempt to extrapolate 8017 using up to (NFOCK): 10 stored Fock matrices. 8018 8019 Damping( 0%) Levelshifting(0.5) DIIS 8020 --------------- ------------------- --------------- 8021 dE on: start ASAP start 8022 dE off: 2 iters 30 iters 30 iters 8023 8024 8025 Screening Tolerance Information 8026 ------------------------------- 8027 Density screening/tol_rho: 1.00D-10 8028 AO Gaussian exp screening on grid/accAOfunc: 14 8029 CD Gaussian exp screening on grid/accCDfunc: 20 8030 XC Gaussian exp screening on grid/accXCfunc: 20 8031 Schwarz screening/accCoul: 1.00D-08 8032 8033 ================================== 8034 === Current Density Functional === 8035 ================================== 8036 8037 1.00000000 M05-2X Exchange (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 8038 8039 Superposition of Atomic Density Guess 8040 ------------------------------------- 8041 8042 Sum of atomic energies: -128.50462544 8043 8044 Non-variational initial energy 8045 ------------------------------ 8046 8047 Total energy = -128.504625 8048 1-e energy = -182.542959 8049 2-e energy = 54.038334 8050 HOMO = -0.852610 8051 LUMO = 1.078259 8052 8053 Time after variat. SCF: 2.2 8054 Time prior to 1st pass: 2.2 8055 8056 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 8057 Record size in doubles = 12289 No. of grid_pts per rec = 3070 8058 Max. records in memory = 3 Max. recs in file = 253312716 8059 8060 8061 Memory utilization after 1st SCF pass: 8062 Heap Space remaining (MW): 13.07 13069003 8063 Stack Space remaining (MW): 13.11 13107024 8064 8065 convergence iter energy DeltaE RMS-Dens Diis-err time 8066 ---------------- ----- ----------------- --------- --------- --------- ------ 8067 d= 0,ls=0.0,diis 1 -128.4982439113 -1.28D+02 2.61D-02 1.69D-01 2.2 8068 d= 0,ls=0.0,diis 2 -128.4884731816 9.77D-03 1.43D-02 2.93D-01 2.3 8069 d= 0,ls=0.0,diis 3 -128.5080951563 -1.96D-02 1.45D-03 4.22D-03 2.3 8070 d= 0,ls=0.0,diis 4 -128.5083752494 -2.80D-04 4.76D-05 3.14D-06 2.3 8071 d= 0,ls=0.0,diis 5 -128.5083754841 -2.35D-07 1.85D-06 2.53D-09 2.3 8072 8073 8074 Total DFT energy = -128.508375484086 8075 One electron energy = -181.798596012677 8076 Coulomb energy = 65.250600533456 8077 Exchange-Corr. energy = -11.960380004865 8078 Nuclear repulsion energy = 0.000000000000 8079 8080 Numeric. integr. density = 9.999999329688 8081 8082 Total iterative time = 0.1s 8083 8084 8085 8086 DFT Final Molecular Orbital Analysis 8087 ------------------------------------ 8088 8089 Vector 1 Occ=2.000000D+00 E=-3.017647D+01 8090 MO Center= 2.9D-18, 4.8D-18, 3.1D-19, r^2= 9.5D-03 8091 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8092 ----- ------------ --------------- ----- ------------ --------------- 8093 1 0.999847 1 Ne s 8094 8095 Vector 2 Occ=2.000000D+00 E=-1.149128D+00 8096 MO Center= -2.2D-17, -8.6D-17, 1.9D-17, r^2= 2.9D-01 8097 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8098 ----- ------------ --------------- ----- ------------ --------------- 8099 3 0.575574 1 Ne s 2 0.535766 1 Ne s 8100 1 -0.257157 1 Ne s 8101 8102 Vector 3 Occ=2.000000D+00 E=-3.970996D-01 8103 MO Center= -3.5D-18, 2.5D-17, 9.8D-18, r^2= 3.6D-01 8104 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8105 ----- ------------ --------------- ----- ------------ --------------- 8106 4 0.638631 1 Ne px 5 -0.460182 1 Ne py 8107 7 0.276119 1 Ne px 8 -0.198964 1 Ne py 8108 8109 Vector 4 Occ=2.000000D+00 E=-3.970996D-01 8110 MO Center= -1.8D-19, -2.1D-17, -3.9D-17, r^2= 3.6D-01 8111 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8112 ----- ------------ --------------- ----- ------------ --------------- 8113 6 0.651714 1 Ne pz 5 0.414163 1 Ne py 8114 9 0.281775 1 Ne pz 4 0.187528 1 Ne px 8115 8 0.179067 1 Ne py 8116 8117 Vector 5 Occ=2.000000D+00 E=-3.970996D-01 8118 MO Center= -6.2D-18, 1.3D-17, -9.4D-17, r^2= 3.6D-01 8119 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8120 ----- ------------ --------------- ----- ------------ --------------- 8121 5 0.498127 1 Ne py 6 -0.441459 1 Ne pz 8122 4 0.434064 1 Ne px 8 0.215370 1 Ne py 8123 9 -0.190869 1 Ne pz 7 0.187672 1 Ne px 8124 8125 Vector 6 Occ=0.000000D+00 E= 7.593558D-01 8126 MO Center= -2.7D-16, -1.6D-16, -1.9D-16, r^2= 1.1D+00 8127 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8128 ----- ------------ --------------- ----- ------------ --------------- 8129 7 0.846445 1 Ne px 4 -0.629478 1 Ne px 8130 9 0.594990 1 Ne pz 6 -0.442478 1 Ne pz 8131 8 0.279593 1 Ne py 5 -0.207926 1 Ne py 8132 8133 Vector 7 Occ=0.000000D+00 E= 7.593558D-01 8134 MO Center= 2.4D-16, 4.3D-16, -6.1D-16, r^2= 1.1D+00 8135 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8136 ----- ------------ --------------- ----- ------------ --------------- 8137 9 0.796838 1 Ne pz 8 -0.623023 1 Ne py 8138 6 -0.592586 1 Ne pz 5 0.463325 1 Ne py 8139 7 -0.354326 1 Ne px 4 0.263503 1 Ne px 8140 8141 Vector 8 Occ=0.000000D+00 E= 7.593558D-01 8142 MO Center= -3.1D-16, 5.0D-16, 2.1D-16, r^2= 1.1D+00 8143 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8144 ----- ------------ --------------- ----- ------------ --------------- 8145 8 0.826030 1 Ne py 5 -0.614296 1 Ne py 8146 7 -0.553750 1 Ne px 4 0.411809 1 Ne px 8147 9 0.399614 1 Ne pz 6 -0.297182 1 Ne pz 8148 8149 Vector 9 Occ=0.000000D+00 E= 1.068516D+00 8150 MO Center= 3.4D-16, -8.1D-16, 5.1D-16, r^2= 9.1D-01 8151 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8152 ----- ------------ --------------- ----- ------------ --------------- 8153 3 2.607385 1 Ne s 2 -1.490707 1 Ne s 8154 10 -0.544774 1 Ne dxx 13 -0.544774 1 Ne dyy 8155 15 -0.544774 1 Ne dzz 8156 8157 Vector 10 Occ=0.000000D+00 E= 2.521698D+00 8158 MO Center= 3.7D-18, 9.8D-17, 1.8D-17, r^2= 4.1D-01 8159 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8160 ----- ------------ --------------- ----- ------------ --------------- 8161 14 1.574497 1 Ne dyz 11 0.694483 1 Ne dxy 8162 8163 Vector 11 Occ=0.000000D+00 E= 2.521698D+00 8164 MO Center= -8.3D-18, 1.8D-16, -6.6D-17, r^2= 4.1D-01 8165 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8166 ----- ------------ --------------- ----- ------------ --------------- 8167 12 0.792827 1 Ne dxz 13 -0.706265 1 Ne dyy 8168 10 0.670125 1 Ne dxx 11 -0.651454 1 Ne dxy 8169 14 0.220599 1 Ne dyz 8170 8171 Vector 12 Occ=0.000000D+00 E= 2.521698D+00 8172 MO Center= 1.4D-17, -6.4D-17, -1.1D-16, r^2= 4.1D-01 8173 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8174 ----- ------------ --------------- ----- ------------ --------------- 8175 12 1.506888 1 Ne dxz 13 0.423902 1 Ne dyy 8176 10 -0.419090 1 Ne dxx 8177 8178 Vector 13 Occ=0.000000D+00 E= 2.521698D+00 8179 MO Center= 6.5D-17, 6.7D-17, 2.2D-18, r^2= 4.1D-01 8180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8181 ----- ------------ --------------- ----- ------------ --------------- 8182 11 1.440740 1 Ne dxy 14 -0.672267 1 Ne dyz 8183 13 -0.329232 1 Ne dyy 12 0.304896 1 Ne dxz 8184 10 0.281000 1 Ne dxx 8185 8186 Vector 14 Occ=0.000000D+00 E= 2.521698D+00 8187 MO Center= 5.0D-17, 6.3D-17, 1.3D-16, r^2= 4.1D-01 8188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8189 ----- ------------ --------------- ----- ------------ --------------- 8190 15 0.995182 1 Ne dzz 10 -0.543984 1 Ne dxx 8191 13 -0.451198 1 Ne dyy 8192 8193 Vector 15 Occ=0.000000D+00 E= 4.365616D+00 8194 MO Center= 1.5D-17, -2.7D-17, 2.1D-17, r^2= 5.6D-01 8195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8196 ----- ------------ --------------- ----- ------------ --------------- 8197 3 2.654411 1 Ne s 10 -1.416951 1 Ne dxx 8198 13 -1.416951 1 Ne dyy 15 -1.416951 1 Ne dzz 8199 1 -0.439489 1 Ne s 2 0.391856 1 Ne s 8200 8201 ----------------------- 8202 Performance information 8203 ----------------------- 8204 8205 Timer overhead = 4.00D-07 seconds/call 8206 8207 Nr. of calls CPU time (s) Wall time (s) GFlops 8208 --------------- ------------------- ------------------------------ ------------------- 8209Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 8210dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.24E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 8211dft: gues 1 1 1 2.10E-2 2.27E-2 2.40E-2 2.33E-2 2.33E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 8212dft: xc 5 5 5 6.40E-2 6.40E-2 6.40E-2 6.65E-2 6.65E-2 6.65E-2 1.33E-2 0.0 0.0 0.0 8213dft:xcrho 25 42 50 1.10E-2 1.15E-2 1.20E-2 1.09E-2 1.12E-2 1.15E-2 2.30E-4 0.0 0.0 0.0 8214dft:tabcd 25 42 50 6.00E-3 7.75E-3 9.00E-3 7.68E-3 7.96E-3 8.37E-3 1.67E-4 0.0 0.0 0.0 8215dft:ebf 25 42 50 6.00E-3 7.00E-3 8.00E-3 6.07E-3 6.49E-3 6.99E-3 1.40E-4 0.0 0.0 0.0 8216dft:excf 25 42 50 4.00E-3 5.25E-3 7.00E-3 6.03E-3 6.20E-3 6.43E-3 1.29E-4 0.0 0.0 0.0 8217dft:diag 6 6 6 0.0 7.50E-4 1.00E-3 2.98E-4 2.98E-4 2.99E-4 4.98E-5 0.0 0.0 0.0 8218dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.76E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 8219dft:bld12 5 5 5 0.0 0.0 0.0 4.72E-4 4.72E-4 4.74E-4 9.47E-5 0.0 0.0 0.0 8220dft:diis 5 5 5 0.0 0.0 0.0 1.68E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 8221dft:fockb 5 5 5 6.40E-2 6.40E-2 6.40E-2 6.69E-2 6.69E-2 6.69E-2 1.34E-2 0.0 0.0 0.0 8222dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 1.00E-3 1.04E-3 1.06E-3 2.58E-5 0.0 0.0 0.0 8223dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.47E-3 2.47E-3 2.47E-3 2.47E-3 0.0 0.0 0.0 8224dft:scf 1 1 1 8.70E-2 9.10E-2 9.40E-2 9.73E-2 9.73E-2 9.73E-2 9.73E-2 0.0 0.0 0.0 8225dft:total 1 1 1 0.10 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 8226 8227 The average no. of pstat calls per process was 2.49D+02 8228 with a timing overhead of 9.96D-05s 8229 8230 8231 Task times cpu: 0.1s wall: 0.1s 8232 8233 8234 NWChem Input Module 8235 ------------------- 8236 8237 8238 8239 NWChem DFT Module 8240 ----------------- 8241 8242 8243 8244 8245 Summary of "ao basis" -> "ao basis" (cartesian) 8246 ------------------------------------------------------------------------------ 8247 Tag Description Shells Functions and Types 8248 ---------------- ------------------------------ ------ --------------------- 8249 Ne user specified 6 15 3s2p1d 8250 8251 8252 Caching 1-el integrals 8253 8254 General Information 8255 ------------------- 8256 SCF calculation type: DFT 8257 Wavefunction type: closed shell. 8258 No. of atoms : 1 8259 No. of electrons : 10 8260 Alpha electrons : 5 8261 Beta electrons : 5 8262 Charge : 0 8263 Spin multiplicity: 1 8264 Use of symmetry is: off; symmetry adaption is: off 8265 Maximum number of iterations: 30 8266 AO basis - number of functions: 15 8267 number of shells: 6 8268 Convergence on energy requested: 1.00D-06 8269 Convergence on density requested: 1.00D-05 8270 Convergence on gradient requested: 5.00D-04 8271 8272 XC Information 8273 -------------- 8274 Slater Exchange Functional 1.000 local 8275 VWN V Correlation Functional 1.000 local 8276 8277 Grid Information 8278 ---------------- 8279 Grid used for XC integration: medium 8280 Radial quadrature: Mura-Knowles 8281 Angular quadrature: Lebedev. 8282 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 8283 --- ---------- --------- --------- --------- 8284 Ne 0.50 49 3.0 434 8285 Grid pruning is: on 8286 Number of quadrature shells: 49 8287 Spatial weights used: Erf1 8288 8289 Convergence Information 8290 ----------------------- 8291 Convergence aids based upon iterative change in 8292 total energy or number of iterations. 8293 Levelshifting, if invoked, occurs when the 8294 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8295 DIIS, if invoked, will attempt to extrapolate 8296 using up to (NFOCK): 10 stored Fock matrices. 8297 8298 Damping( 0%) Levelshifting(0.5) DIIS 8299 --------------- ------------------- --------------- 8300 dE on: start ASAP start 8301 dE off: 2 iters 30 iters 30 iters 8302 8303 8304 Screening Tolerance Information 8305 ------------------------------- 8306 Density screening/tol_rho: 1.00D-10 8307 AO Gaussian exp screening on grid/accAOfunc: 14 8308 CD Gaussian exp screening on grid/accCDfunc: 20 8309 XC Gaussian exp screening on grid/accXCfunc: 20 8310 Schwarz screening/accCoul: 1.00D-08 8311 8312 ================================== 8313 === Current Density Functional === 8314 ================================== 8315 8316 1.00000000 M06 Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 8317 8318 Superposition of Atomic Density Guess 8319 ------------------------------------- 8320 8321 Sum of atomic energies: -128.50462544 8322 8323 Non-variational initial energy 8324 ------------------------------ 8325 8326 Total energy = -128.504625 8327 1-e energy = -182.542959 8328 2-e energy = 54.038334 8329 HOMO = -0.852610 8330 LUMO = 1.078259 8331 8332 Time after variat. SCF: 2.3 8333 Time prior to 1st pass: 2.3 8334 8335 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 8336 Record size in doubles = 12289 No. of grid_pts per rec = 3070 8337 Max. records in memory = 3 Max. recs in file = 253312716 8338 8339 8340 Memory utilization after 1st SCF pass: 8341 Heap Space remaining (MW): 13.07 13069003 8342 Stack Space remaining (MW): 13.11 13107024 8343 8344 convergence iter energy DeltaE RMS-Dens Diis-err time 8345 ---------------- ----- ----------------- --------- --------- --------- ------ 8346 d= 0,ls=0.0,diis 1 -125.2128188160 -1.25D+02 4.39D-02 1.23D+00 2.3 8347 d= 0,ls=0.0,diis 2 -125.1734388275 3.94D-02 3.24D-02 1.19D+00 2.4 8348 d= 0,ls=0.0,diis 3 -125.2476519099 -7.42D-02 7.21D-03 7.96D-02 2.4 8349 d= 0,ls=0.0,diis 4 -125.2534651484 -5.81D-03 1.22D-05 4.57D-05 2.4 8350 d= 0,ls=0.0,diis 5 -125.2534648622 2.86D-07 1.68D-04 5.23D-05 2.4 8351 d= 0,ls=0.0,diis 6 -125.2534672470 -2.38D-06 1.28D-06 2.78D-09 2.4 8352 Singularity in Pulay matrix. Error and Fock matrices removed. 8353 d= 0,ls=0.0,diis 7 -125.2534672472 -1.27D-10 4.43D-09 1.60D-14 2.4 8354 8355 8356 Total DFT energy = -125.253467247168 8357 One electron energy = -180.888134399425 8358 Coulomb energy = 64.224495847750 8359 Exchange-Corr. energy = -8.589828695492 8360 Nuclear repulsion energy = 0.000000000000 8361 8362 Numeric. integr. density = 9.999999224382 8363 8364 Total iterative time = 0.1s 8365 8366 8367 8368 DFT Final Molecular Orbital Analysis 8369 ------------------------------------ 8370 8371 Vector 1 Occ=2.000000D+00 E=-2.968124D+01 8372 MO Center= 6.0D-18, 4.5D-18, 4.1D-19, r^2= 9.7D-03 8373 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8374 ----- ------------ --------------- ----- ------------ --------------- 8375 1 0.995423 1 Ne s 8376 8377 Vector 2 Occ=2.000000D+00 E=-1.136144D+00 8378 MO Center= -3.4D-17, -2.1D-17, -1.6D-17, r^2= 2.8D-01 8379 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8380 ----- ------------ --------------- ----- ------------ --------------- 8381 3 0.553913 1 Ne s 2 0.537085 1 Ne s 8382 1 -0.261320 1 Ne s 8383 8384 Vector 3 Occ=2.000000D+00 E=-3.127445D-01 8385 MO Center= 3.8D-17, -1.8D-17, 3.2D-18, r^2= 3.9D-01 8386 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8387 ----- ------------ --------------- ----- ------------ --------------- 8388 6 0.661604 1 Ne pz 9 0.315623 1 Ne pz 8389 4 0.292501 1 Ne px 5 -0.277827 1 Ne py 8390 8391 Vector 4 Occ=2.000000D+00 E=-3.127445D-01 8392 MO Center= -1.2D-17, 1.2D-17, 1.1D-17, r^2= 3.9D-01 8393 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8394 ----- ------------ --------------- ----- ------------ --------------- 8395 4 0.599721 1 Ne px 5 0.486951 1 Ne py 8396 7 0.286101 1 Ne px 8 0.232303 1 Ne py 8397 8398 Vector 5 Occ=2.000000D+00 E=-3.127445D-01 8399 MO Center= 3.1D-17, 3.5D-17, 7.7D-17, r^2= 3.9D-01 8400 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8401 ----- ------------ --------------- ----- ------------ --------------- 8402 5 0.534936 1 Ne py 6 0.398830 1 Ne pz 8403 4 -0.394009 1 Ne px 8 0.255195 1 Ne py 8404 9 0.190265 1 Ne pz 7 -0.187965 1 Ne px 8405 8406 Vector 6 Occ=0.000000D+00 E= 9.132795D-01 8407 MO Center= 2.1D-16, -4.7D-17, 1.8D-19, r^2= 1.1D+00 8408 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8409 ----- ------------ --------------- ----- ------------ --------------- 8410 7 0.979179 1 Ne px 4 -0.751842 1 Ne px 8411 9 -0.353638 1 Ne pz 6 0.271533 1 Ne pz 8412 8 -0.214906 1 Ne py 5 0.165011 1 Ne py 8413 8414 Vector 7 Occ=0.000000D+00 E= 9.132795D-01 8415 MO Center= -2.6D-16, -2.0D-16, -6.0D-16, r^2= 1.1D+00 8416 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8417 ----- ------------ --------------- ----- ------------ --------------- 8418 9 0.934161 1 Ne pz 6 -0.717276 1 Ne pz 8419 7 0.404564 1 Ne px 4 -0.310636 1 Ne px 8420 8 0.306115 1 Ne py 5 -0.235044 1 Ne py 8421 8422 Vector 8 Occ=0.000000D+00 E= 9.132795D-01 8423 MO Center= -8.0D-17, -3.3D-16, 1.5D-16, r^2= 1.1D+00 8424 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8425 ----- ------------ --------------- ----- ------------ --------------- 8426 8 0.995060 1 Ne py 5 -0.764036 1 Ne py 8427 9 -0.363756 1 Ne pz 6 0.279303 1 Ne pz 8428 8429 Vector 9 Occ=0.000000D+00 E= 1.159108D+00 8430 MO Center= 3.7D-17, 5.8D-16, 6.6D-16, r^2= 9.2D-01 8431 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8432 ----- ------------ --------------- ----- ------------ --------------- 8433 3 2.645042 1 Ne s 2 -1.483797 1 Ne s 8434 10 -0.564204 1 Ne dxx 13 -0.564204 1 Ne dyy 8435 15 -0.564204 1 Ne dzz 8436 8437 Vector 10 Occ=0.000000D+00 E= 2.772586D+00 8438 MO Center= 2.1D-17, 1.6D-16, -3.0D-17, r^2= 4.1D-01 8439 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8440 ----- ------------ --------------- ----- ------------ --------------- 8441 14 1.680126 1 Ne dyz 10 -0.215272 1 Ne dxx 8442 13 0.175845 1 Ne dyy 8443 8444 Vector 11 Occ=0.000000D+00 E= 2.772586D+00 8445 MO Center= 2.9D-16, 4.9D-17, -9.2D-18, r^2= 4.1D-01 8446 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8447 ----- ------------ --------------- ----- ------------ --------------- 8448 12 1.323635 1 Ne dxz 11 -1.077575 1 Ne dxy 8449 13 -0.169741 1 Ne dyy 8450 8451 Vector 12 Occ=0.000000D+00 E= 2.772586D+00 8452 MO Center= -1.8D-16, -2.9D-17, -1.9D-17, r^2= 4.1D-01 8453 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8454 ----- ------------ --------------- ----- ------------ --------------- 8455 10 0.814585 1 Ne dxx 13 -0.779084 1 Ne dyy 8456 11 0.558468 1 Ne dxy 14 0.345257 1 Ne dyz 8457 12 0.159217 1 Ne dxz 8458 8459 Vector 13 Occ=0.000000D+00 E= 2.772586D+00 8460 MO Center= 9.9D-17, -4.7D-17, 1.6D-18, r^2= 4.1D-01 8461 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8462 ----- ------------ --------------- ----- ------------ --------------- 8463 11 0.915476 1 Ne dxy 15 0.730378 1 Ne dzz 8464 12 0.659852 1 Ne dxz 10 -0.512744 1 Ne dxx 8465 13 -0.217634 1 Ne dyy 14 -0.197614 1 Ne dyz 8466 8467 Vector 14 Occ=0.000000D+00 E= 2.772586D+00 8468 MO Center= 1.7D-16, 1.7D-16, -4.1D-17, r^2= 4.1D-01 8469 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8470 ----- ------------ --------------- ----- ------------ --------------- 8471 12 0.877466 1 Ne dxz 11 0.828612 1 Ne dxy 8472 15 -0.675752 1 Ne dzz 13 0.534725 1 Ne dyy 8473 8474 Vector 15 Occ=0.000000D+00 E= 5.024767D+00 8475 MO Center= -1.7D-17, 1.9D-17, 1.1D-17, r^2= 5.5D-01 8476 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8477 ----- ------------ --------------- ----- ------------ --------------- 8478 3 2.621569 1 Ne s 10 -1.409348 1 Ne dxx 8479 13 -1.409348 1 Ne dyy 15 -1.409348 1 Ne dzz 8480 1 -0.447094 1 Ne s 2 0.415320 1 Ne s 8481 8482 ----------------------- 8483 Performance information 8484 ----------------------- 8485 8486 Timer overhead = 4.00D-07 seconds/call 8487 8488 Nr. of calls CPU time (s) Wall time (s) GFlops 8489 --------------- ------------------- ------------------------------ ------------------- 8490Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 8491dft: 1-e 7 7 7 0.0 0.0 0.0 3.13E-4 3.14E-4 3.15E-4 4.50E-5 0.0 0.0 0.0 8492dft: gues 1 1 1 2.10E-2 2.20E-2 2.30E-2 2.33E-2 2.33E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 8493dft: xc 7 7 7 8.60E-2 8.90E-2 9.10E-2 9.41E-2 9.41E-2 9.41E-2 1.34E-2 0.0 0.0 0.0 8494dft:xcrho 42 59 70 1.20E-2 1.60E-2 2.10E-2 1.52E-2 1.56E-2 1.64E-2 2.34E-4 0.0 0.0 0.0 8495dft:tabcd 42 59 70 7.00E-3 9.00E-3 1.20E-2 1.05E-2 1.08E-2 1.13E-2 1.61E-4 0.0 0.0 0.0 8496dft:ebf 42 59 70 7.00E-3 1.07E-2 1.40E-2 8.57E-3 8.99E-3 9.49E-3 1.36E-4 0.0 0.0 0.0 8497dft:excf 42 59 70 1.00E-2 1.15E-2 1.30E-2 1.04E-2 1.07E-2 1.13E-2 1.61E-4 0.0 0.0 0.0 8498dft:diag 8 8 8 1.00E-3 1.00E-3 1.00E-3 3.91E-4 3.92E-4 3.93E-4 4.92E-5 0.0 0.0 0.0 8499dft:vcoul 7 7 7 0.0 0.0 0.0 5.15E-5 5.41E-5 5.53E-5 7.90E-6 0.0 0.0 0.0 8500dft:bld12 7 7 7 2.00E-3 2.00E-3 2.00E-3 7.26E-4 7.26E-4 7.27E-4 1.04E-4 0.0 0.0 0.0 8501dft:diis 7 7 7 3.00E-3 3.00E-3 3.00E-3 2.47E-3 2.47E-3 2.47E-3 3.53E-4 0.0 0.0 0.0 8502dft:fockb 7 7 7 8.60E-2 8.90E-2 9.10E-2 9.47E-2 9.47E-2 9.47E-2 1.35E-2 0.0 0.0 0.0 8503dft:dgemm 57 57 57 4.00E-3 4.00E-3 4.00E-3 1.45E-3 1.50E-3 1.52E-3 2.67E-5 0.0 0.0 0.0 8504dft:scfen 1 1 1 1.00E-3 2.50E-3 3.00E-3 2.46E-3 2.46E-3 2.46E-3 2.46E-3 0.0 0.0 0.0 8505dft:scf 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 8506dft:total 1 1 1 0.13 0.13 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 8507 8508 The average no. of pstat calls per process was 3.47D+02 8509 with a timing overhead of 1.39D-04s 8510 8511 8512 Task times cpu: 0.1s wall: 0.1s 8513 8514 8515 NWChem Input Module 8516 ------------------- 8517 8518 8519 8520 NWChem DFT Module 8521 ----------------- 8522 8523 8524 8525 8526 Summary of "ao basis" -> "ao basis" (cartesian) 8527 ------------------------------------------------------------------------------ 8528 Tag Description Shells Functions and Types 8529 ---------------- ------------------------------ ------ --------------------- 8530 Ne user specified 6 15 3s2p1d 8531 8532 8533 Caching 1-el integrals 8534 8535 General Information 8536 ------------------- 8537 SCF calculation type: DFT 8538 Wavefunction type: closed shell. 8539 No. of atoms : 1 8540 No. of electrons : 10 8541 Alpha electrons : 5 8542 Beta electrons : 5 8543 Charge : 0 8544 Spin multiplicity: 1 8545 Use of symmetry is: off; symmetry adaption is: off 8546 Maximum number of iterations: 30 8547 AO basis - number of functions: 15 8548 number of shells: 6 8549 Convergence on energy requested: 1.00D-06 8550 Convergence on density requested: 1.00D-05 8551 Convergence on gradient requested: 5.00D-04 8552 8553 XC Information 8554 -------------- 8555 Slater Exchange Functional 1.000 local 8556 VWN V Correlation Functional 1.000 local 8557 8558 Grid Information 8559 ---------------- 8560 Grid used for XC integration: medium 8561 Radial quadrature: Mura-Knowles 8562 Angular quadrature: Lebedev. 8563 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 8564 --- ---------- --------- --------- --------- 8565 Ne 0.50 49 3.0 434 8566 Grid pruning is: on 8567 Number of quadrature shells: 49 8568 Spatial weights used: Erf1 8569 8570 Convergence Information 8571 ----------------------- 8572 Convergence aids based upon iterative change in 8573 total energy or number of iterations. 8574 Levelshifting, if invoked, occurs when the 8575 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8576 DIIS, if invoked, will attempt to extrapolate 8577 using up to (NFOCK): 10 stored Fock matrices. 8578 8579 Damping( 0%) Levelshifting(0.5) DIIS 8580 --------------- ------------------- --------------- 8581 dE on: start ASAP start 8582 dE off: 2 iters 30 iters 30 iters 8583 8584 8585 Screening Tolerance Information 8586 ------------------------------- 8587 Density screening/tol_rho: 1.00D-10 8588 AO Gaussian exp screening on grid/accAOfunc: 14 8589 CD Gaussian exp screening on grid/accCDfunc: 20 8590 XC Gaussian exp screening on grid/accXCfunc: 20 8591 Schwarz screening/accCoul: 1.00D-08 8592 8593 ================================== 8594 === Current Density Functional === 8595 ================================== 8596 8597 1.00000000 M06-L Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 8598 8599 Superposition of Atomic Density Guess 8600 ------------------------------------- 8601 8602 Sum of atomic energies: -128.50462544 8603 8604 Non-variational initial energy 8605 ------------------------------ 8606 8607 Total energy = -128.504625 8608 1-e energy = -182.542959 8609 2-e energy = 54.038334 8610 HOMO = -0.852610 8611 LUMO = 1.078259 8612 8613 Time after variat. SCF: 2.5 8614 Time prior to 1st pass: 2.5 8615 8616 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 8617 Record size in doubles = 12289 No. of grid_pts per rec = 3070 8618 Max. records in memory = 3 Max. recs in file = 253312716 8619 8620 8621 Memory utilization after 1st SCF pass: 8622 Heap Space remaining (MW): 13.07 13069003 8623 Stack Space remaining (MW): 13.11 13107024 8624 8625 convergence iter energy DeltaE RMS-Dens Diis-err time 8626 ---------------- ----- ----------------- --------- --------- --------- ------ 8627 d= 0,ls=0.0,diis 1 -128.4914095619 -1.28D+02 4.21D-03 4.76D-02 2.5 8628 d= 0,ls=0.0,diis 2 -128.4917806827 -3.71D-04 3.36D-03 6.26D-03 2.5 8629 d= 0,ls=0.0,diis 3 -128.4920143837 -2.34D-04 1.39D-03 2.88D-03 2.5 8630 d= 0,ls=0.0,diis 4 -128.4922266328 -2.12D-04 1.04D-05 2.04D-07 2.5 8631 d= 0,ls=0.0,diis 5 -128.4922266459 -1.30D-08 2.03D-07 3.47D-11 2.5 8632 8633 8634 Total DFT energy = -128.492226645850 8635 One electron energy = -182.379907571723 8636 Coulomb energy = 65.913139379309 8637 Exchange-Corr. energy = -12.025458453437 8638 Nuclear repulsion energy = 0.000000000000 8639 8640 Numeric. integr. density = 9.999999368847 8641 8642 Total iterative time = 0.1s 8643 8644 8645 8646 DFT Final Molecular Orbital Analysis 8647 ------------------------------------ 8648 8649 Vector 1 Occ=2.000000D+00 E=-3.072169D+01 8650 MO Center= 2.1D-18, 1.7D-18, 8.4D-19, r^2= 9.5D-03 8651 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8652 ----- ------------ --------------- ----- ------------ --------------- 8653 1 0.999370 1 Ne s 8654 8655 Vector 2 Occ=2.000000D+00 E=-1.395698D+00 8656 MO Center= -8.5D-18, 3.7D-17, 2.1D-17, r^2= 2.7D-01 8657 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8658 ----- ------------ --------------- ----- ------------ --------------- 8659 2 0.581374 1 Ne s 3 0.496606 1 Ne s 8660 1 -0.259543 1 Ne s 8661 8662 Vector 3 Occ=2.000000D+00 E=-4.719583D-01 8663 MO Center= 6.8D-18, -1.9D-18, 7.3D-18, r^2= 3.6D-01 8664 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8665 ----- ------------ --------------- ----- ------------ --------------- 8666 6 0.792587 1 Ne pz 9 0.329506 1 Ne pz 8667 8668 Vector 4 Occ=2.000000D+00 E=-4.719583D-01 8669 MO Center= -2.5D-17, 2.1D-17, -2.1D-17, r^2= 3.6D-01 8670 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8671 ----- ------------ --------------- ----- ------------ --------------- 8672 4 0.777806 1 Ne px 7 0.323361 1 Ne px 8673 5 -0.191336 1 Ne py 8674 8675 Vector 5 Occ=2.000000D+00 E=-4.719583D-01 8676 MO Center= -5.9D-18, -4.4D-17, 2.4D-17, r^2= 3.6D-01 8677 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8678 ----- ------------ --------------- ----- ------------ --------------- 8679 5 0.769250 1 Ne py 8 0.319804 1 Ne py 8680 4 0.195480 1 Ne px 8681 8682 Vector 6 Occ=0.000000D+00 E= 8.678918D-01 8683 MO Center= 4.9D-16, 5.3D-16, -4.8D-16, r^2= 1.1D+00 8684 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8685 ----- ------------ --------------- ----- ------------ --------------- 8686 8 0.649604 1 Ne py 9 -0.611717 1 Ne pz 8687 7 0.599427 1 Ne px 5 -0.477118 1 Ne py 8688 6 0.449291 1 Ne pz 4 -0.440265 1 Ne px 8689 8690 Vector 7 Occ=0.000000D+00 E= 8.678918D-01 8691 MO Center= -8.8D-17, 4.7D-17, 1.4D-17, r^2= 1.1D+00 8692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8693 ----- ------------ --------------- ----- ------------ --------------- 8694 7 0.786867 1 Ne px 8 -0.732320 1 Ne py 8695 4 -0.577934 1 Ne px 5 0.537871 1 Ne py 8696 8697 Vector 8 Occ=0.000000D+00 E= 8.678918D-01 8698 MO Center= 3.0D-16, 2.9D-16, 6.2D-16, r^2= 1.1D+00 8699 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8700 ----- ------------ --------------- ----- ------------ --------------- 8701 9 0.883886 1 Ne pz 6 -0.649193 1 Ne pz 8702 8 0.444092 1 Ne py 7 0.420742 1 Ne px 8703 5 -0.326174 1 Ne py 4 -0.309024 1 Ne px 8704 8705 Vector 9 Occ=0.000000D+00 E= 1.100949D+00 8706 MO Center= -7.2D-16, -8.5D-16, -3.8D-17, r^2= 9.3D-01 8707 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8708 ----- ------------ --------------- ----- ------------ --------------- 8709 3 2.634531 1 Ne s 2 -1.471983 1 Ne s 8710 10 -0.550490 1 Ne dxx 13 -0.550490 1 Ne dyy 8711 15 -0.550490 1 Ne dzz 8712 8713 Vector 10 Occ=0.000000D+00 E= 2.713921D+00 8714 MO Center= 1.3D-17, 1.7D-16, -1.8D-16, r^2= 4.1D-01 8715 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8716 ----- ------------ --------------- ----- ------------ --------------- 8717 11 1.103222 1 Ne dxy 14 0.949211 1 Ne dyz 8718 12 -0.839731 1 Ne dxz 10 0.230070 1 Ne dxx 8719 13 -0.182031 1 Ne dyy 8720 8721 Vector 11 Occ=0.000000D+00 E= 2.713921D+00 8722 MO Center= -5.9D-17, 4.1D-17, 2.1D-17, r^2= 4.1D-01 8723 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8724 ----- ------------ --------------- ----- ------------ --------------- 8725 14 1.267009 1 Ne dyz 11 -0.916675 1 Ne dxy 8726 10 -0.386228 1 Ne dxx 13 0.341544 1 Ne dyy 8727 8728 Vector 12 Occ=0.000000D+00 E= 2.713921D+00 8729 MO Center= 1.2D-16, 4.2D-17, 4.7D-17, r^2= 4.1D-01 8730 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8731 ----- ------------ --------------- ----- ------------ --------------- 8732 12 1.366812 1 Ne dxz 11 0.805803 1 Ne dxy 8733 14 0.476765 1 Ne dyz 10 -0.290282 1 Ne dxx 8734 15 0.169697 1 Ne dzz 8735 8736 Vector 13 Occ=0.000000D+00 E= 2.713921D+00 8737 MO Center= -9.1D-17, -3.5D-17, -1.3D-17, r^2= 4.1D-01 8738 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8739 ----- ------------ --------------- ----- ------------ --------------- 8740 13 0.849303 1 Ne dyy 10 -0.585382 1 Ne dxx 8741 11 0.531683 1 Ne dxy 12 -0.484615 1 Ne dxz 8742 14 -0.463871 1 Ne dyz 15 -0.263921 1 Ne dzz 8743 8744 Vector 14 Occ=0.000000D+00 E= 2.713921D+00 8745 MO Center= 1.3D-17, 2.6D-17, 1.7D-17, r^2= 4.1D-01 8746 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8747 ----- ------------ --------------- ----- ------------ --------------- 8748 15 0.947230 1 Ne dzz 10 -0.609064 1 Ne dxx 8749 12 -0.416019 1 Ne dxz 13 -0.338165 1 Ne dyy 8750 14 -0.226288 1 Ne dyz 8751 8752 Vector 15 Occ=0.000000D+00 E= 4.970407D+00 8753 MO Center= -3.3D-17, 8.8D-18, -1.3D-17, r^2= 5.6D-01 8754 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8755 ----- ------------ --------------- ----- ------------ --------------- 8756 3 2.643532 1 Ne s 10 -1.414735 1 Ne dxx 8757 13 -1.414735 1 Ne dyy 15 -1.414735 1 Ne dzz 8758 1 -0.439319 1 Ne s 2 0.397560 1 Ne s 8759 8760 ----------------------- 8761 Performance information 8762 ----------------------- 8763 8764 Timer overhead = 4.00D-07 seconds/call 8765 8766 Nr. of calls CPU time (s) Wall time (s) GFlops 8767 --------------- ------------------- ------------------------------ ------------------- 8768Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 8769dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.30E-4 2.31E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 8770dft: gues 1 1 1 2.10E-2 2.22E-2 2.30E-2 2.33E-2 2.33E-2 2.33E-2 2.33E-2 0.0 0.0 0.0 8771dft: xc 5 5 5 6.30E-2 6.55E-2 6.70E-2 6.78E-2 6.78E-2 6.78E-2 1.36E-2 0.0 0.0 0.0 8772dft:xcrho 30 42 50 1.00E-2 1.07E-2 1.20E-2 1.10E-2 1.13E-2 1.17E-2 2.34E-4 0.0 0.0 0.0 8773dft:tabcd 30 42 50 6.00E-3 9.50E-3 1.40E-2 7.54E-3 7.73E-3 8.00E-3 1.60E-4 0.0 0.0 0.0 8774dft:ebf 30 42 50 3.00E-3 5.75E-3 7.00E-3 6.33E-3 6.49E-3 6.70E-3 1.34E-4 0.0 0.0 0.0 8775dft:excf 30 42 50 5.00E-3 7.25E-3 1.10E-2 7.43E-3 7.63E-3 7.93E-3 1.59E-4 0.0 0.0 0.0 8776dft:diag 6 6 6 0.0 0.0 0.0 2.91E-4 2.91E-4 2.92E-4 4.86E-5 0.0 0.0 0.0 8777dft: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 8778dft:bld12 5 5 5 0.0 0.0 0.0 4.73E-4 4.74E-4 4.75E-4 9.50E-5 0.0 0.0 0.0 8779dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 1.73E-3 1.73E-3 1.73E-3 3.47E-4 0.0 0.0 0.0 8780dft:fockb 5 5 5 6.60E-2 6.80E-2 7.00E-2 6.82E-2 6.82E-2 6.82E-2 1.36E-2 0.0 0.0 0.0 8781dft:dgemm 41 41 41 0.0 0.0 0.0 9.90E-4 1.03E-3 1.05E-3 2.55E-5 0.0 0.0 0.0 8782dft:scfen 1 1 1 0.0 1.75E-3 3.00E-3 2.44E-3 2.44E-3 2.44E-3 2.44E-3 0.0 0.0 0.0 8783dft:scf 1 1 1 9.00E-2 9.32E-2 9.80E-2 9.86E-2 9.86E-2 9.86E-2 9.86E-2 0.0 0.0 0.0 8784dft:total 1 1 1 0.10 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 8785 8786 The average no. of pstat calls per process was 2.49D+02 8787 with a timing overhead of 9.96D-05s 8788 8789 8790 Task times cpu: 0.1s wall: 0.1s 8791 8792 8793 NWChem Input Module 8794 ------------------- 8795 8796 8797 8798 NWChem DFT Module 8799 ----------------- 8800 8801 8802 8803 8804 Summary of "ao basis" -> "ao basis" (cartesian) 8805 ------------------------------------------------------------------------------ 8806 Tag Description Shells Functions and Types 8807 ---------------- ------------------------------ ------ --------------------- 8808 Ne user specified 6 15 3s2p1d 8809 8810 8811 Caching 1-el integrals 8812 8813 General Information 8814 ------------------- 8815 SCF calculation type: DFT 8816 Wavefunction type: closed shell. 8817 No. of atoms : 1 8818 No. of electrons : 10 8819 Alpha electrons : 5 8820 Beta electrons : 5 8821 Charge : 0 8822 Spin multiplicity: 1 8823 Use of symmetry is: off; symmetry adaption is: off 8824 Maximum number of iterations: 30 8825 AO basis - number of functions: 15 8826 number of shells: 6 8827 Convergence on energy requested: 1.00D-06 8828 Convergence on density requested: 1.00D-05 8829 Convergence on gradient requested: 5.00D-04 8830 8831 XC Information 8832 -------------- 8833 Slater Exchange Functional 1.000 local 8834 VWN V Correlation Functional 1.000 local 8835 8836 Grid Information 8837 ---------------- 8838 Grid used for XC integration: medium 8839 Radial quadrature: Mura-Knowles 8840 Angular quadrature: Lebedev. 8841 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 8842 --- ---------- --------- --------- --------- 8843 Ne 0.50 49 3.0 434 8844 Grid pruning is: on 8845 Number of quadrature shells: 49 8846 Spatial weights used: Erf1 8847 8848 Convergence Information 8849 ----------------------- 8850 Convergence aids based upon iterative change in 8851 total energy or number of iterations. 8852 Levelshifting, if invoked, occurs when the 8853 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8854 DIIS, if invoked, will attempt to extrapolate 8855 using up to (NFOCK): 10 stored Fock matrices. 8856 8857 Damping( 0%) Levelshifting(0.5) DIIS 8858 --------------- ------------------- --------------- 8859 dE on: start ASAP start 8860 dE off: 2 iters 30 iters 30 iters 8861 8862 8863 Screening Tolerance Information 8864 ------------------------------- 8865 Density screening/tol_rho: 1.00D-10 8866 AO Gaussian exp screening on grid/accAOfunc: 14 8867 CD Gaussian exp screening on grid/accCDfunc: 20 8868 XC Gaussian exp screening on grid/accXCfunc: 20 8869 Schwarz screening/accCoul: 1.00D-08 8870 8871 ================================== 8872 === Current Density Functional === 8873 ================================== 8874 8875 0.54000002 Hartree-Fock Exchange 8876 1.00000000 M06-2X Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 8877 8878 Superposition of Atomic Density Guess 8879 ------------------------------------- 8880 8881 Sum of atomic energies: -128.50462544 8882 8883 Non-variational initial energy 8884 ------------------------------ 8885 8886 Total energy = -128.504625 8887 1-e energy = -182.542959 8888 2-e energy = 54.038334 8889 HOMO = -0.852610 8890 LUMO = 1.078259 8891 8892 Time after variat. SCF: 2.6 8893 Time prior to 1st pass: 2.6 8894 8895 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 8896 Record size in doubles = 12289 No. of grid_pts per rec = 3070 8897 Max. records in memory = 3 Max. recs in file = 253312716 8898 8899 8900 Memory utilization after 1st SCF pass: 8901 Heap Space remaining (MW): 13.07 13069003 8902 Stack Space remaining (MW): 13.11 13107024 8903 8904 convergence iter energy DeltaE RMS-Dens Diis-err time 8905 ---------------- ----- ----------------- --------- --------- --------- ------ 8906 d= 0,ls=0.0,diis 1 -128.4906581022 -1.28D+02 7.56D-03 3.26D-02 2.6 8907 d= 0,ls=0.0,diis 2 -128.4913242919 -6.66D-04 3.20D-03 1.30D-02 2.6 8908 d= 0,ls=0.0,diis 3 -128.4922171266 -8.93D-04 4.61D-04 3.49D-04 2.6 8909 d= 0,ls=0.0,diis 4 -128.4922399601 -2.28D-05 1.77D-05 2.66D-07 2.6 8910 d= 0,ls=0.0,diis 5 -128.4922399768 -1.67D-08 2.06D-07 8.05D-11 2.6 8911 8912 8913 Total DFT energy = -128.492239976783 8914 One electron energy = -182.245632940568 8915 Coulomb energy = 65.759254815903 8916 Exchange-Corr. energy = -12.005861852119 8917 Nuclear repulsion energy = 0.000000000000 8918 8919 Numeric. integr. density = 9.999999364515 8920 8921 Total iterative time = 0.1s 8922 8923 8924 8925 DFT Final Molecular Orbital Analysis 8926 ------------------------------------ 8927 8928 Vector 1 Occ=2.000000D+00 E=-3.155175D+01 8929 MO Center= -5.9D-18, -2.9D-18, -8.5D-21, r^2= 9.5D-03 8930 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8931 ----- ------------ --------------- ----- ------------ --------------- 8932 1 0.999937 1 Ne s 8933 8934 Vector 2 Occ=2.000000D+00 E=-1.585928D+00 8935 MO Center= 8.5D-17, -7.6D-17, -1.4D-17, r^2= 2.8D-01 8936 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8937 ----- ------------ --------------- ----- ------------ --------------- 8938 2 0.563907 1 Ne s 3 0.522616 1 Ne s 8939 1 -0.257749 1 Ne s 8940 8941 Vector 3 Occ=2.000000D+00 E=-6.474763D-01 8942 MO Center= -3.0D-17, 9.6D-17, 7.5D-18, r^2= 3.6D-01 8943 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8944 ----- ------------ --------------- ----- ------------ --------------- 8945 5 0.798272 1 Ne py 8 0.333317 1 Ne py 8946 8947 Vector 4 Occ=2.000000D+00 E=-6.474763D-01 8948 MO Center= -2.0D-17, 4.4D-17, -1.6D-17, r^2= 3.6D-01 8949 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8950 ----- ------------ --------------- ----- ------------ --------------- 8951 4 0.756958 1 Ne px 7 0.316066 1 Ne px 8952 6 0.253618 1 Ne pz 8953 8954 Vector 5 Occ=2.000000D+00 E=-6.474763D-01 8955 MO Center= 5.3D-17, 1.8D-17, -6.9D-18, r^2= 3.6D-01 8956 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8957 ----- ------------ --------------- ----- ------------ --------------- 8958 6 0.759493 1 Ne pz 9 0.317125 1 Ne pz 8959 4 -0.255231 1 Ne px 8960 8961 Vector 6 Occ=0.000000D+00 E= 9.345646D-01 8962 MO Center= 5.7D-17, 8.7D-18, -5.7D-17, r^2= 1.1D+00 8963 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8964 ----- ------------ --------------- ----- ------------ --------------- 8965 7 0.931462 1 Ne px 4 -0.685076 1 Ne px 8966 9 -0.392091 1 Ne pz 8 -0.365233 1 Ne py 8967 6 0.288377 1 Ne pz 5 0.268623 1 Ne py 8968 8969 Vector 7 Occ=0.000000D+00 E= 9.345646D-01 8970 MO Center= 4.0D-17, -1.9D-17, 1.8D-16, r^2= 1.1D+00 8971 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8972 ----- ------------ --------------- ----- ------------ --------------- 8973 9 0.999654 1 Ne pz 6 -0.735229 1 Ne pz 8974 7 0.380933 1 Ne px 4 -0.280170 1 Ne px 8975 8976 Vector 8 Occ=0.000000D+00 E= 9.345646D-01 8977 MO Center= -3.1D-17, -2.4D-17, -2.1D-17, r^2= 1.1D+00 8978 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8979 ----- ------------ --------------- ----- ------------ --------------- 8980 8 1.005496 1 Ne py 5 -0.739526 1 Ne py 8981 7 0.376857 1 Ne px 4 -0.277172 1 Ne px 8982 8983 Vector 9 Occ=0.000000D+00 E= 1.212648D+00 8984 MO Center= -9.1D-17, 4.9D-17, -3.0D-16, r^2= 9.3D-01 8985 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8986 ----- ------------ --------------- ----- ------------ --------------- 8987 3 2.655121 1 Ne s 2 -1.474459 1 Ne s 8988 10 -0.564736 1 Ne dxx 13 -0.564736 1 Ne dyy 8989 15 -0.564736 1 Ne dzz 8990 8991 Vector 10 Occ=0.000000D+00 E= 2.806269D+00 8992 MO Center= 6.2D-17, -4.4D-17, 2.1D-16, r^2= 4.1D-01 8993 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8994 ----- ------------ --------------- ----- ------------ --------------- 8995 14 1.419718 1 Ne dyz 11 0.663333 1 Ne dxy 8996 12 -0.423483 1 Ne dxz 10 0.326740 1 Ne dxx 8997 13 -0.269172 1 Ne dyy 8998 8999 Vector 11 Occ=0.000000D+00 E= 2.806269D+00 9000 MO Center= -4.6D-17, -3.4D-17, -1.1D-17, r^2= 4.1D-01 9001 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9002 ----- ------------ --------------- ----- ------------ --------------- 9003 10 0.815175 1 Ne dxx 13 -0.753275 1 Ne dyy 9004 11 -0.502440 1 Ne dxy 14 -0.488668 1 Ne dyz 9005 12 -0.192943 1 Ne dxz 9006 9007 Vector 12 Occ=0.000000D+00 E= 2.806269D+00 9008 MO Center= 1.3D-16, -8.2D-18, -4.0D-17, r^2= 4.1D-01 9009 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9010 ----- ------------ --------------- ----- ------------ --------------- 9011 12 1.434589 1 Ne dxz 11 0.777453 1 Ne dxy 9012 10 0.306931 1 Ne dxx 15 -0.254973 1 Ne dzz 9013 9014 Vector 13 Occ=0.000000D+00 E= 2.806269D+00 9015 MO Center= -1.2D-17, 4.3D-17, 5.2D-18, r^2= 4.1D-01 9016 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9017 ----- ------------ --------------- ----- ------------ --------------- 9018 15 0.914320 1 Ne dzz 11 0.607441 1 Ne dxy 9019 13 -0.574857 1 Ne dyy 10 -0.339463 1 Ne dxx 9020 14 -0.247762 1 Ne dyz 9021 9022 Vector 14 Occ=0.000000D+00 E= 2.806269D+00 9023 MO Center= 4.8D-17, 2.8D-17, 1.1D-16, r^2= 4.1D-01 9024 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9025 ----- ------------ --------------- ----- ------------ --------------- 9026 11 1.155043 1 Ne dxy 12 -0.848005 1 Ne dxz 9027 14 -0.818861 1 Ne dyz 15 -0.303088 1 Ne dzz 9028 13 0.164203 1 Ne dyy 9029 9030 Vector 15 Occ=0.000000D+00 E= 4.934136D+00 9031 MO Center= -5.3D-18, -1.1D-17, -1.1D-17, r^2= 5.5D-01 9032 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9033 ----- ------------ --------------- ----- ------------ --------------- 9034 3 2.617792 1 Ne s 10 -1.409126 1 Ne dxx 9035 13 -1.409126 1 Ne dyy 15 -1.409126 1 Ne dzz 9036 1 -0.439092 1 Ne s 2 0.413261 1 Ne s 9037 9038 ----------------------- 9039 Performance information 9040 ----------------------- 9041 9042 Timer overhead = 5.00D-07 seconds/call 9043 9044 Nr. of calls CPU time (s) Wall time (s) GFlops 9045 --------------- ------------------- ------------------------------ ------------------- 9046Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 9047dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.34E-4 2.35E-4 2.37E-4 4.74E-5 0.0 0.0 0.0 9048dft: gues 1 1 1 2.00E-2 2.20E-2 2.30E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 9049dft: xc 5 5 5 6.90E-2 7.17E-2 7.30E-2 7.57E-2 7.57E-2 7.57E-2 1.51E-2 0.0 0.0 0.0 9050dft:xcrho 35 42 45 9.00E-3 1.17E-2 1.50E-2 1.08E-2 1.12E-2 1.17E-2 2.59E-4 0.0 0.0 0.0 9051dft:tabcd 35 42 45 6.00E-3 6.75E-3 7.00E-3 7.61E-3 7.76E-3 8.04E-3 1.79E-4 0.0 0.0 0.0 9052dft:ebf 35 42 45 4.00E-3 5.00E-3 6.00E-3 6.00E-3 6.38E-3 6.95E-3 1.54E-4 0.0 0.0 0.0 9053dft:excf 35 42 45 5.00E-3 7.25E-3 8.00E-3 6.02E-3 6.23E-3 6.52E-3 1.45E-4 0.0 0.0 0.0 9054dft:diag 6 6 6 0.0 0.0 0.0 2.93E-4 2.94E-4 2.94E-4 4.91E-5 0.0 0.0 0.0 9055dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.75E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 9056dft:bld12 5 5 5 2.00E-3 2.00E-3 2.00E-3 4.83E-4 4.84E-4 4.86E-4 9.72E-5 0.0 0.0 0.0 9057dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.69E-3 1.69E-3 1.69E-3 3.38E-4 0.0 0.0 0.0 9058dft:fockb 5 5 5 7.00E-2 7.27E-2 7.40E-2 7.62E-2 7.62E-2 7.62E-2 1.52E-2 0.0 0.0 0.0 9059dft:dgemm 41 41 41 3.00E-3 3.00E-3 3.00E-3 1.00E-3 1.04E-3 1.05E-3 2.57E-5 0.0 0.0 0.0 9060dft:scfen 1 1 1 9.99E-4 1.50E-3 2.00E-3 2.43E-3 2.43E-3 2.43E-3 2.43E-3 0.0 0.0 0.0 9061dft:scf 1 1 1 9.80E-2 1.00E-1 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 9062dft:total 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 9063 9064 The average no. of pstat calls per process was 2.49D+02 9065 with a timing overhead of 1.24D-04s 9066 9067 9068 Task times cpu: 0.1s wall: 0.1s 9069 9070 9071 NWChem Input Module 9072 ------------------- 9073 9074 9075 9076 NWChem DFT Module 9077 ----------------- 9078 9079 9080 9081 9082 Summary of "ao basis" -> "ao basis" (cartesian) 9083 ------------------------------------------------------------------------------ 9084 Tag Description Shells Functions and Types 9085 ---------------- ------------------------------ ------ --------------------- 9086 Ne user specified 6 15 3s2p1d 9087 9088 9089 Caching 1-el integrals 9090 9091 General Information 9092 ------------------- 9093 SCF calculation type: DFT 9094 Wavefunction type: closed shell. 9095 No. of atoms : 1 9096 No. of electrons : 10 9097 Alpha electrons : 5 9098 Beta electrons : 5 9099 Charge : 0 9100 Spin multiplicity: 1 9101 Use of symmetry is: off; symmetry adaption is: off 9102 Maximum number of iterations: 30 9103 AO basis - number of functions: 15 9104 number of shells: 6 9105 Convergence on energy requested: 1.00D-06 9106 Convergence on density requested: 1.00D-05 9107 Convergence on gradient requested: 5.00D-04 9108 9109 XC Information 9110 -------------- 9111 Slater Exchange Functional 1.000 local 9112 VWN V Correlation Functional 1.000 local 9113 9114 Grid Information 9115 ---------------- 9116 Grid used for XC integration: medium 9117 Radial quadrature: Mura-Knowles 9118 Angular quadrature: Lebedev. 9119 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 9120 --- ---------- --------- --------- --------- 9121 Ne 0.50 49 3.0 434 9122 Grid pruning is: on 9123 Number of quadrature shells: 49 9124 Spatial weights used: Erf1 9125 9126 Convergence Information 9127 ----------------------- 9128 Convergence aids based upon iterative change in 9129 total energy or number of iterations. 9130 Levelshifting, if invoked, occurs when the 9131 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 9132 DIIS, if invoked, will attempt to extrapolate 9133 using up to (NFOCK): 10 stored Fock matrices. 9134 9135 Damping( 0%) Levelshifting(0.5) DIIS 9136 --------------- ------------------- --------------- 9137 dE on: start ASAP start 9138 dE off: 2 iters 30 iters 30 iters 9139 9140 9141 Screening Tolerance Information 9142 ------------------------------- 9143 Density screening/tol_rho: 1.00D-10 9144 AO Gaussian exp screening on grid/accAOfunc: 14 9145 CD Gaussian exp screening on grid/accCDfunc: 20 9146 XC Gaussian exp screening on grid/accXCfunc: 20 9147 Schwarz screening/accCoul: 1.00D-08 9148 9149 ================================== 9150 === Current Density Functional === 9151 ================================== 9152 9153 1.00000000 M06-HF Exchange (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 9154 9155 Superposition of Atomic Density Guess 9156 ------------------------------------- 9157 9158 Sum of atomic energies: -128.50462544 9159 9160 Non-variational initial energy 9161 ------------------------------ 9162 9163 Total energy = -128.504625 9164 1-e energy = -182.542959 9165 2-e energy = 54.038334 9166 HOMO = -0.852610 9167 LUMO = 1.078259 9168 9169 Time after variat. SCF: 2.7 9170 Time prior to 1st pass: 2.7 9171 9172 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 9173 Record size in doubles = 12289 No. of grid_pts per rec = 3070 9174 Max. records in memory = 3 Max. recs in file = 253312716 9175 9176 9177 Memory utilization after 1st SCF pass: 9178 Heap Space remaining (MW): 13.07 13069003 9179 Stack Space remaining (MW): 13.11 13107024 9180 9181 convergence iter energy DeltaE RMS-Dens Diis-err time 9182 ---------------- ----- ----------------- --------- --------- --------- ------ 9183 d= 0,ls=0.0,diis 1 -116.4111204157 -1.16D+02 1.99D-01 1.13D+01 2.7 9184 d= 0,ls=0.0,diis 2 -114.2139613334 2.20D+00 1.71D-01 4.00D+01 2.7 9185 d= 0,ls=0.0,diis 3 -116.7828430841 -2.57D+00 2.51D-02 1.68D+00 2.7 9186 d= 0,ls=0.0,diis 4 -116.8881818170 -1.05D-01 4.25D-03 6.07D-02 2.7 9187 d= 0,ls=0.0,diis 5 -116.8908871079 -2.71D-03 6.28D-03 2.20D-02 2.8 9188 Resetting Diis 9189 d= 0,ls=0.0,diis 6 -116.8924123344 -1.53D-03 1.16D-04 3.01D-05 2.8 9190 d= 0,ls=0.0,diis 7 -116.8924140704 -1.74D-06 1.94D-04 5.27D-06 2.8 9191 d= 0,ls=0.0,diis 8 -116.8924122613 1.81D-06 1.16D-04 3.74D-05 2.8 9192 d= 0,ls=0.0,diis 9 -116.8924144406 -2.18D-06 7.87D-06 1.10D-07 2.8 9193 d= 0,ls=0.0,diis 10 -116.8924144478 -7.23D-09 2.42D-07 1.12D-10 2.8 9194 9195 9196 Total DFT energy = -116.892414447833 9197 One electron energy = -176.639251228307 9198 Coulomb energy = 59.774909481236 9199 Exchange-Corr. energy = -0.028072700762 9200 Nuclear repulsion energy = 0.000000000000 9201 9202 Numeric. integr. density = 9.999998767886 9203 9204 Total iterative time = 0.1s 9205 9206 9207 9208 DFT Final Molecular Orbital Analysis 9209 ------------------------------------ 9210 9211 Vector 1 Occ=2.000000D+00 E=-2.726503D+01 9212 MO Center= 2.5D-18, 1.8D-18, 7.9D-19, r^2= 1.0D-02 9213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9214 ----- ------------ --------------- ----- ------------ --------------- 9215 1 0.986992 1 Ne s 9216 9217 Vector 2 Occ=2.000000D+00 E=-5.224284D-01 9218 MO Center= -5.9D-18, -3.6D-17, -1.9D-17, r^2= 3.2D-01 9219 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9220 ----- ------------ --------------- ----- ------------ --------------- 9221 3 0.705034 1 Ne s 2 0.432330 1 Ne s 9222 1 -0.265032 1 Ne s 9223 9224 Vector 3 Occ=2.000000D+00 E= 8.422195D-02 9225 MO Center= -9.8D-18, -2.3D-17, -7.8D-17, r^2= 4.7D-01 9226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9227 ----- ------------ --------------- ----- ------------ --------------- 9228 4 0.568834 1 Ne px 7 0.380566 1 Ne px 9229 5 0.311510 1 Ne py 6 -0.253886 1 Ne pz 9230 8 0.208409 1 Ne py 9 -0.169857 1 Ne pz 9231 9232 Vector 4 Occ=2.000000D+00 E= 8.422195D-02 9233 MO Center= 4.0D-17, -7.1D-17, 2.1D-17, r^2= 4.7D-01 9234 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9235 ----- ------------ --------------- ----- ------------ --------------- 9236 6 0.466126 1 Ne pz 4 0.392643 1 Ne px 9237 5 -0.337085 1 Ne py 9 0.311852 1 Ne pz 9238 7 0.262689 1 Ne px 8 -0.225520 1 Ne py 9239 9240 Vector 5 Occ=2.000000D+00 E= 8.422195D-02 9241 MO Center= -4.0D-17, -1.5D-18, 2.7D-17, r^2= 4.7D-01 9242 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9243 ----- ------------ --------------- ----- ------------ --------------- 9244 5 0.523836 1 Ne py 6 0.450928 1 Ne pz 9245 8 0.350461 1 Ne py 9 0.301684 1 Ne pz 9246 9247 Vector 6 Occ=0.000000D+00 E= 1.056351D+00 9248 MO Center= -3.6D-17, 1.3D-17, 2.4D-17, r^2= 1.0D+00 9249 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9250 ----- ------------ --------------- ----- ------------ --------------- 9251 7 0.958768 1 Ne px 4 -0.827380 1 Ne px 9252 9 -0.327208 1 Ne pz 6 0.282368 1 Ne pz 9253 8 -0.152558 1 Ne py 9254 9255 Vector 7 Occ=0.000000D+00 E= 1.056351D+00 9256 MO Center= -2.4D-17, -2.4D-16, 1.6D-17, r^2= 1.0D+00 9257 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9258 ----- ------------ --------------- ----- ------------ --------------- 9259 8 1.010223 1 Ne py 5 -0.871784 1 Ne py 9260 7 0.168745 1 Ne px 9261 9262 Vector 8 Occ=0.000000D+00 E= 1.056351D+00 9263 MO Center= 1.9D-17, 2.9D-17, 4.4D-17, r^2= 1.0D+00 9264 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9265 ----- ------------ --------------- ----- ------------ --------------- 9266 9 0.970546 1 Ne pz 6 -0.837545 1 Ne pz 9267 7 0.319162 1 Ne px 4 -0.275425 1 Ne px 9268 9269 Vector 9 Occ=0.000000D+00 E= 1.375720D+00 9270 MO Center= 8.2D-17, 2.1D-16, 2.3D-17, r^2= 8.8D-01 9271 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9272 ----- ------------ --------------- ----- ------------ --------------- 9273 3 2.582021 1 Ne s 2 -1.519474 1 Ne s 9274 10 -0.552376 1 Ne dxx 13 -0.552376 1 Ne dyy 9275 15 -0.552376 1 Ne dzz 9276 9277 Vector 10 Occ=0.000000D+00 E= 2.883619D+00 9278 MO Center= 7.4D-17, -3.9D-17, -5.3D-17, r^2= 4.1D-01 9279 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9280 ----- ------------ --------------- ----- ------------ --------------- 9281 12 1.270562 1 Ne dxz 11 1.117767 1 Ne dxy 9282 14 -0.349773 1 Ne dyz 9283 9284 Vector 11 Occ=0.000000D+00 E= 2.883619D+00 9285 MO Center= -8.9D-18, 9.8D-18, -2.4D-16, r^2= 4.1D-01 9286 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9287 ----- ------------ --------------- ----- ------------ --------------- 9288 14 1.434831 1 Ne dyz 11 0.704149 1 Ne dxy 9289 13 -0.321728 1 Ne dyy 10 0.315789 1 Ne dxx 9290 12 -0.197233 1 Ne dxz 9291 9292 Vector 12 Occ=0.000000D+00 E= 2.883619D+00 9293 MO Center= -1.5D-16, -1.2D-16, -2.6D-17, r^2= 4.1D-01 9294 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9295 ----- ------------ --------------- ----- ------------ --------------- 9296 14 0.807883 1 Ne dyz 13 0.779108 1 Ne dyy 9297 10 -0.684379 1 Ne dxx 12 0.362492 1 Ne dxz 9298 11 -0.217273 1 Ne dxy 9299 9300 Vector 13 Occ=0.000000D+00 E= 2.883619D+00 9301 MO Center= -4.6D-17, -4.2D-17, 3.2D-17, r^2= 4.1D-01 9302 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9303 ----- ------------ --------------- ----- ------------ --------------- 9304 12 -1.083284 1 Ne dxz 11 1.047165 1 Ne dxy 9305 10 -0.445168 1 Ne dxx 14 -0.367970 1 Ne dyz 9306 13 0.224580 1 Ne dyy 15 0.220588 1 Ne dzz 9307 9308 Vector 14 Occ=0.000000D+00 E= 2.883619D+00 9309 MO Center= -1.6D-17, 4.1D-17, -1.2D-16, r^2= 4.1D-01 9310 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9311 ----- ------------ --------------- ----- ------------ --------------- 9312 15 0.968883 1 Ne dzz 13 -0.488918 1 Ne dyy 9313 10 -0.479965 1 Ne dxx 11 -0.333177 1 Ne dxy 9314 12 0.204617 1 Ne dxz 14 0.175624 1 Ne dyz 9315 9316 Vector 15 Occ=0.000000D+00 E= 4.892264D+00 9317 MO Center= 1.5D-18, -8.5D-19, -2.3D-17, r^2= 5.5D-01 9318 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9319 ----- ------------ --------------- ----- ------------ --------------- 9320 3 2.647795 1 Ne s 10 -1.413722 1 Ne dxx 9321 13 -1.413722 1 Ne dyy 15 -1.413722 1 Ne dzz 9322 1 -0.462134 1 Ne s 2 0.407566 1 Ne s 9323 9324 ----------------------- 9325 Performance information 9326 ----------------------- 9327 9328 Timer overhead = 4.00D-07 seconds/call 9329 9330 Nr. of calls CPU time (s) Wall time (s) GFlops 9331 --------------- ------------------- ------------------------------ ------------------- 9332Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 9333dft: 1-e 10 10 10 0.0 0.0 0.0 4.43E-4 4.46E-4 4.48E-4 4.48E-5 0.0 0.0 0.0 9334dft: gues 1 1 1 2.30E-2 2.35E-2 2.40E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 9335dft: xc 10 10 10 0.12 0.13 0.13 0.13 0.13 0.13 1.33E-2 0.0 0.0 0.0 9336dft:xcrho 70 85 100 1.90E-2 2.20E-2 2.50E-2 2.16E-2 2.22E-2 2.32E-2 2.32E-4 0.0 0.0 0.0 9337dft:tabcd 70 85 100 1.30E-2 1.47E-2 1.60E-2 1.51E-2 1.54E-2 1.60E-2 1.60E-4 0.0 0.0 0.0 9338dft:ebf 70 85 100 1.00E-2 1.22E-2 1.50E-2 1.22E-2 1.27E-2 1.38E-2 1.38E-4 0.0 0.0 0.0 9339dft:excf 70 85 100 1.10E-2 1.45E-2 1.70E-2 1.47E-2 1.52E-2 1.60E-2 1.60E-4 0.0 0.0 0.0 9340dft:diag 11 11 11 1.00E-3 1.00E-3 1.00E-3 5.40E-4 5.41E-4 5.42E-4 4.93E-5 0.0 0.0 0.0 9341dft:vcoul 10 10 10 0.0 5.00E-4 1.00E-3 7.39E-5 7.83E-5 8.25E-5 8.25E-6 0.0 0.0 0.0 9342dft:bld12 10 10 10 0.0 0.0 0.0 9.39E-4 9.39E-4 9.40E-4 9.40E-5 0.0 0.0 0.0 9343dft:diis 10 10 10 2.00E-3 2.00E-3 2.00E-3 3.37E-3 3.37E-3 3.38E-3 3.38E-4 0.0 0.0 0.0 9344dft:fockb 10 10 10 0.12 0.13 0.13 0.13 0.13 0.13 1.34E-2 0.0 0.0 0.0 9345dft:dgemm 81 81 81 1.00E-3 1.00E-3 1.00E-3 1.97E-3 2.03E-3 2.06E-3 2.54E-5 0.0 0.0 0.0 9346dft:scfen 1 1 1 0.0 2.00E-3 3.00E-3 2.49E-3 2.49E-3 2.49E-3 2.49E-3 0.0 0.0 0.0 9347dft:scf 1 1 1 0.16 0.16 0.16 0.17 0.17 0.17 0.17 0.0 0.0 0.0 9348dft:total 1 1 1 0.17 0.17 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 9349 9350 The average no. of pstat calls per process was 4.96D+02 9351 with a timing overhead of 1.98D-04s 9352 9353 9354 Task times cpu: 0.2s wall: 0.2s 9355 9356 9357 NWChem Input Module 9358 ------------------- 9359 9360 9361 9362 NWChem DFT Module 9363 ----------------- 9364 9365 9366 9367 9368 Summary of "ao basis" -> "ao basis" (cartesian) 9369 ------------------------------------------------------------------------------ 9370 Tag Description Shells Functions and Types 9371 ---------------- ------------------------------ ------ --------------------- 9372 Ne user specified 6 15 3s2p1d 9373 9374 9375 Caching 1-el integrals 9376 9377 General Information 9378 ------------------- 9379 SCF calculation type: DFT 9380 Wavefunction type: closed shell. 9381 No. of atoms : 1 9382 No. of electrons : 10 9383 Alpha electrons : 5 9384 Beta electrons : 5 9385 Charge : 0 9386 Spin multiplicity: 1 9387 Use of symmetry is: off; symmetry adaption is: off 9388 Maximum number of iterations: 30 9389 AO basis - number of functions: 15 9390 number of shells: 6 9391 Convergence on energy requested: 1.00D-06 9392 Convergence on density requested: 1.00D-05 9393 Convergence on gradient requested: 5.00D-04 9394 9395 XC Information 9396 -------------- 9397 Slater Exchange Functional 1.000 local 9398 VWN V Correlation Functional 1.000 local 9399 9400 Grid Information 9401 ---------------- 9402 Grid used for XC integration: medium 9403 Radial quadrature: Mura-Knowles 9404 Angular quadrature: Lebedev. 9405 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 9406 --- ---------- --------- --------- --------- 9407 Ne 0.50 49 3.0 434 9408 Grid pruning is: on 9409 Number of quadrature shells: 49 9410 Spatial weights used: Erf1 9411 9412 Convergence Information 9413 ----------------------- 9414 Convergence aids based upon iterative change in 9415 total energy or number of iterations. 9416 Levelshifting, if invoked, occurs when the 9417 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 9418 DIIS, if invoked, will attempt to extrapolate 9419 using up to (NFOCK): 10 stored Fock matrices. 9420 9421 Damping( 0%) Levelshifting(0.5) DIIS 9422 --------------- ------------------- --------------- 9423 dE on: start ASAP start 9424 dE off: 2 iters 30 iters 30 iters 9425 9426 9427 Screening Tolerance Information 9428 ------------------------------- 9429 Density screening/tol_rho: 1.00D-10 9430 AO Gaussian exp screening on grid/accAOfunc: 14 9431 CD Gaussian exp screening on grid/accCDfunc: 20 9432 XC Gaussian exp screening on grid/accXCfunc: 20 9433 Schwarz screening/accCoul: 1.00D-08 9434 9435 ================================== 9436 === Current Density Functional === 9437 ================================== 9438 9439 0.52230000 Hartree-Fock Exchange 9440 1.00000000 M08-HX Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 9441 9442 Superposition of Atomic Density Guess 9443 ------------------------------------- 9444 9445 Sum of atomic energies: -128.50462544 9446 9447 Non-variational initial energy 9448 ------------------------------ 9449 9450 Total energy = -128.504625 9451 1-e energy = -182.542959 9452 2-e energy = 54.038334 9453 HOMO = -0.852610 9454 LUMO = 1.078259 9455 9456 Time after variat. SCF: 2.9 9457 Time prior to 1st pass: 2.9 9458 9459 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 9460 Record size in doubles = 12289 No. of grid_pts per rec = 3070 9461 Max. records in memory = 3 Max. recs in file = 253312716 9462 9463 9464 Memory utilization after 1st SCF pass: 9465 Heap Space remaining (MW): 13.07 13069003 9466 Stack Space remaining (MW): 13.11 13107024 9467 9468 convergence iter energy DeltaE RMS-Dens Diis-err time 9469 ---------------- ----- ----------------- --------- --------- --------- ------ 9470 d= 0,ls=0.0,diis 1 -128.6646521035 -1.29D+02 1.53D-02 1.73D-01 2.9 9471 d= 0,ls=0.0,diis 2 -128.6686861627 -4.03D-03 4.75D-03 1.40D-02 2.9 9472 d= 0,ls=0.0,diis 3 -128.6692493190 -5.63D-04 1.93D-03 6.73D-03 2.9 9473 d= 0,ls=0.0,diis 4 -128.6696903360 -4.41D-04 6.71D-05 2.93D-06 2.9 9474 d= 0,ls=0.0,diis 5 -128.6696905253 -1.89D-07 6.34D-07 8.38D-10 2.9 9475 9476 9477 Total DFT energy = -128.669690525344 9478 One electron energy = -182.254439847077 9479 Coulomb energy = 65.765454478351 9480 Exchange-Corr. energy = -12.180705156619 9481 Nuclear repulsion energy = 0.000000000000 9482 9483 Numeric. integr. density = 9.999999378692 9484 9485 Total iterative time = 0.1s 9486 9487 9488 9489 DFT Final Molecular Orbital Analysis 9490 ------------------------------------ 9491 9492 Vector 1 Occ=2.000000D+00 E=-3.153327D+01 9493 MO Center= 4.0D-18, 5.4D-18, 1.2D-18, r^2= 9.5D-03 9494 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9495 ----- ------------ --------------- ----- ------------ --------------- 9496 1 0.998563 1 Ne s 9497 9498 Vector 2 Occ=2.000000D+00 E=-1.536300D+00 9499 MO Center= -8.6D-18, -4.2D-17, -2.6D-17, r^2= 2.8D-01 9500 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9501 ----- ------------ --------------- ----- ------------ --------------- 9502 3 0.576430 1 Ne s 2 0.542274 1 Ne s 9503 1 -0.261328 1 Ne s 9504 9505 Vector 3 Occ=2.000000D+00 E=-6.530443D-01 9506 MO Center= -4.2D-17, 3.1D-17, 9.8D-18, r^2= 3.5D-01 9507 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9508 ----- ------------ --------------- ----- ------------ --------------- 9509 5 0.670118 1 Ne py 4 0.418608 1 Ne px 9510 8 0.275629 1 Ne py 7 0.172179 1 Ne px 9511 9512 Vector 4 Occ=2.000000D+00 E=-6.530443D-01 9513 MO Center= 5.7D-17, -6.1D-17, 1.1D-16, r^2= 3.5D-01 9514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9515 ----- ------------ --------------- ----- ------------ --------------- 9516 6 0.756027 1 Ne pz 9 0.310965 1 Ne pz 9517 5 -0.244901 1 Ne py 9518 9519 Vector 5 Occ=2.000000D+00 E=-6.530443D-01 9520 MO Center= 2.3D-18, -1.3D-17, 4.3D-17, r^2= 3.5D-01 9521 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9522 ----- ------------ --------------- ----- ------------ --------------- 9523 4 0.675515 1 Ne px 5 -0.370847 1 Ne py 9524 7 0.277849 1 Ne px 6 -0.229595 1 Ne pz 9525 8 -0.152535 1 Ne py 9526 9527 Vector 6 Occ=0.000000D+00 E= 9.040290D-01 9528 MO Center= 1.5D-16, -2.5D-17, -2.0D-17, r^2= 1.1D+00 9529 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9530 ----- ------------ --------------- ----- ------------ --------------- 9531 7 1.022846 1 Ne px 4 -0.748733 1 Ne px 9532 8 -0.333074 1 Ne py 5 0.243814 1 Ne py 9533 9534 Vector 7 Occ=0.000000D+00 E= 9.040290D-01 9535 MO Center= -1.2D-17, -1.9D-16, 6.5D-17, r^2= 1.1D+00 9536 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9537 ----- ------------ --------------- ----- ------------ --------------- 9538 8 0.983597 1 Ne py 5 -0.720003 1 Ne py 9539 7 0.316667 1 Ne px 9 -0.299273 1 Ne pz 9540 4 -0.231804 1 Ne px 6 0.219071 1 Ne pz 9541 9542 Vector 8 Occ=0.000000D+00 E= 9.040290D-01 9543 MO Center= 6.9D-18, 1.2D-16, 4.2D-16, r^2= 1.1D+00 9544 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9545 ----- ------------ --------------- ----- ------------ --------------- 9546 9 1.033241 1 Ne pz 6 -0.756343 1 Ne pz 9547 8 0.280898 1 Ne py 5 -0.205620 1 Ne py 9548 9549 Vector 9 Occ=0.000000D+00 E= 1.211443D+00 9550 MO Center= -2.2D-16, 7.9D-17, -4.5D-16, r^2= 9.2D-01 9551 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9552 ----- ------------ --------------- ----- ------------ --------------- 9553 3 2.615109 1 Ne s 2 -1.488010 1 Ne s 9554 10 -0.547884 1 Ne dxx 13 -0.547884 1 Ne dyy 9555 15 -0.547884 1 Ne dzz 9556 9557 Vector 10 Occ=0.000000D+00 E= 2.817504D+00 9558 MO Center= -2.0D-16, 1.2D-16, -2.9D-17, r^2= 4.1D-01 9559 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9560 ----- ------------ --------------- ----- ------------ --------------- 9561 13 -0.821918 1 Ne dyy 10 0.785973 1 Ne dxx 9562 14 0.465594 1 Ne dyz 11 0.393460 1 Ne dxy 9563 12 -0.198043 1 Ne dxz 9564 9565 Vector 11 Occ=0.000000D+00 E= 2.817504D+00 9566 MO Center= 6.7D-17, -3.5D-17, 7.8D-17, r^2= 4.1D-01 9567 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9568 ----- ------------ --------------- ----- ------------ --------------- 9569 14 1.245298 1 Ne dyz 11 0.900095 1 Ne dxy 9570 12 -0.479721 1 Ne dxz 13 0.327663 1 Ne dyy 9571 10 -0.311175 1 Ne dxx 9572 9573 Vector 12 Occ=0.000000D+00 E= 2.817504D+00 9574 MO Center= 6.8D-17, 5.5D-17, 4.3D-17, r^2= 4.1D-01 9575 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9576 ----- ------------ --------------- ----- ------------ --------------- 9577 12 1.485352 1 Ne dxz 14 0.801593 1 Ne dyz 9578 11 -0.301024 1 Ne dxy 9579 9580 Vector 13 Occ=0.000000D+00 E= 2.817504D+00 9581 MO Center= -3.0D-17, -2.3D-17, 1.0D-16, r^2= 4.1D-01 9582 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9583 ----- ------------ --------------- ----- ------------ --------------- 9584 15 0.962534 1 Ne dzz 10 -0.508371 1 Ne dxx 9585 13 -0.454163 1 Ne dyy 11 -0.362755 1 Ne dxy 9586 14 0.289899 1 Ne dyz 9587 9588 Vector 14 Occ=0.000000D+00 E= 2.817504D+00 9589 MO Center= 5.4D-17, 7.5D-17, -6.4D-18, r^2= 4.1D-01 9590 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9591 ----- ------------ --------------- ----- ------------ --------------- 9592 11 1.346407 1 Ne dxy 12 0.722748 1 Ne dxz 9593 14 -0.711239 1 Ne dyz 15 0.228387 1 Ne dzz 9594 9595 Vector 15 Occ=0.000000D+00 E= 4.920962D+00 9596 MO Center= -4.3D-18, -7.3D-18, -1.6D-17, r^2= 5.6D-01 9597 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9598 ----- ------------ --------------- ----- ------------ --------------- 9599 3 2.646622 1 Ne s 10 -1.415732 1 Ne dxx 9600 13 -1.415732 1 Ne dyy 15 -1.415732 1 Ne dzz 9601 1 -0.439971 1 Ne s 2 0.393105 1 Ne s 9602 9603 ----------------------- 9604 Performance information 9605 ----------------------- 9606 9607 Timer overhead = 6.00D-07 seconds/call 9608 9609 Nr. of calls CPU time (s) Wall time (s) GFlops 9610 --------------- ------------------- ------------------------------ ------------------- 9611Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 9612dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.25E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 9613dft: gues 1 1 1 2.10E-2 2.22E-2 2.30E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 9614dft: xc 5 5 5 7.00E-2 7.17E-2 7.60E-2 7.68E-2 7.68E-2 7.68E-2 1.54E-2 0.0 0.0 0.0 9615dft:xcrho 30 42 55 9.00E-3 1.15E-2 1.30E-2 1.09E-2 1.11E-2 1.15E-2 2.09E-4 0.0 0.0 0.0 9616dft:tabcd 30 42 55 5.00E-3 6.75E-3 9.00E-3 7.65E-3 7.96E-3 8.44E-3 1.53E-4 0.0 0.0 0.0 9617dft:ebf 30 42 55 8.00E-3 9.00E-3 1.00E-2 6.06E-3 6.43E-3 6.88E-3 1.25E-4 0.0 0.0 0.0 9618dft:excf 30 42 55 2.00E-3 5.25E-3 7.00E-3 6.35E-3 6.45E-3 6.61E-3 1.20E-4 0.0 0.0 0.0 9619dft:diag 6 6 6 0.0 0.0 0.0 2.91E-4 2.92E-4 2.94E-4 4.90E-5 0.0 0.0 0.0 9620dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.74E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 9621dft:bld12 5 5 5 9.99E-4 9.99E-4 1.00E-3 4.76E-4 4.77E-4 4.79E-4 9.59E-5 0.0 0.0 0.0 9622dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 1.70E-3 1.70E-3 1.70E-3 3.40E-4 0.0 0.0 0.0 9623dft:fockb 5 5 5 7.00E-2 7.17E-2 7.60E-2 7.73E-2 7.73E-2 7.73E-2 1.55E-2 0.0 0.0 0.0 9624dft:dgemm 41 41 41 9.99E-4 1.75E-3 2.00E-3 1.00E-3 1.04E-3 1.06E-3 2.58E-5 0.0 0.0 0.0 9625dft:scfen 1 1 1 1.00E-3 1.50E-3 2.00E-3 2.43E-3 2.43E-3 2.43E-3 2.43E-3 0.0 0.0 0.0 9626dft:scf 1 1 1 9.60E-2 1.00E-1 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 9627dft:total 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 9628 9629 The average no. of pstat calls per process was 2.49D+02 9630 with a timing overhead of 1.49D-04s 9631 9632 9633 Task times cpu: 0.1s wall: 0.1s 9634 9635 9636 NWChem Input Module 9637 ------------------- 9638 9639 9640 9641 NWChem DFT Module 9642 ----------------- 9643 9644 9645 9646 9647 Summary of "ao basis" -> "ao basis" (cartesian) 9648 ------------------------------------------------------------------------------ 9649 Tag Description Shells Functions and Types 9650 ---------------- ------------------------------ ------ --------------------- 9651 Ne user specified 6 15 3s2p1d 9652 9653 9654 Caching 1-el integrals 9655 9656 General Information 9657 ------------------- 9658 SCF calculation type: DFT 9659 Wavefunction type: closed shell. 9660 No. of atoms : 1 9661 No. of electrons : 10 9662 Alpha electrons : 5 9663 Beta electrons : 5 9664 Charge : 0 9665 Spin multiplicity: 1 9666 Use of symmetry is: off; symmetry adaption is: off 9667 Maximum number of iterations: 30 9668 AO basis - number of functions: 15 9669 number of shells: 6 9670 Convergence on energy requested: 1.00D-06 9671 Convergence on density requested: 1.00D-05 9672 Convergence on gradient requested: 5.00D-04 9673 9674 XC Information 9675 -------------- 9676 Slater Exchange Functional 1.000 local 9677 VWN V Correlation Functional 1.000 local 9678 9679 Grid Information 9680 ---------------- 9681 Grid used for XC integration: medium 9682 Radial quadrature: Mura-Knowles 9683 Angular quadrature: Lebedev. 9684 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 9685 --- ---------- --------- --------- --------- 9686 Ne 0.50 49 3.0 434 9687 Grid pruning is: on 9688 Number of quadrature shells: 49 9689 Spatial weights used: Erf1 9690 9691 Convergence Information 9692 ----------------------- 9693 Convergence aids based upon iterative change in 9694 total energy or number of iterations. 9695 Levelshifting, if invoked, occurs when the 9696 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 9697 DIIS, if invoked, will attempt to extrapolate 9698 using up to (NFOCK): 10 stored Fock matrices. 9699 9700 Damping( 0%) Levelshifting(0.5) DIIS 9701 --------------- ------------------- --------------- 9702 dE on: start ASAP start 9703 dE off: 2 iters 30 iters 30 iters 9704 9705 9706 Screening Tolerance Information 9707 ------------------------------- 9708 Density screening/tol_rho: 1.00D-10 9709 AO Gaussian exp screening on grid/accAOfunc: 14 9710 CD Gaussian exp screening on grid/accCDfunc: 20 9711 XC Gaussian exp screening on grid/accXCfunc: 20 9712 Schwarz screening/accCoul: 1.00D-08 9713 9714 ================================== 9715 === Current Density Functional === 9716 ================================== 9717 9718 0.56790000 Hartree-Fock Exchange 9719 1.00000000 M08-SO Exchange (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 9720 9721 Superposition of Atomic Density Guess 9722 ------------------------------------- 9723 9724 Sum of atomic energies: -128.50462544 9725 9726 Non-variational initial energy 9727 ------------------------------ 9728 9729 Total energy = -128.504625 9730 1-e energy = -182.542959 9731 2-e energy = 54.038334 9732 HOMO = -0.852610 9733 LUMO = 1.078259 9734 9735 Time after variat. SCF: 3.0 9736 Time prior to 1st pass: 3.0 9737 9738 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 9739 Record size in doubles = 12289 No. of grid_pts per rec = 3070 9740 Max. records in memory = 3 Max. recs in file = 253312716 9741 9742 9743 Memory utilization after 1st SCF pass: 9744 Heap Space remaining (MW): 13.07 13069003 9745 Stack Space remaining (MW): 13.11 13107024 9746 9747 convergence iter energy DeltaE RMS-Dens Diis-err time 9748 ---------------- ----- ----------------- --------- --------- --------- ------ 9749 d= 0,ls=0.0,diis 1 -128.6631959453 -1.29D+02 1.66D-02 1.76D-01 3.0 9750 d= 0,ls=0.0,diis 2 -128.6672678514 -4.07D-03 5.20D-03 1.75D-02 3.0 9751 d= 0,ls=0.0,diis 3 -128.6679414703 -6.74D-04 2.17D-03 8.10D-03 3.0 9752 d= 0,ls=0.0,diis 4 -128.6684776219 -5.36D-04 5.95D-05 1.60D-06 3.0 9753 d= 0,ls=0.0,diis 5 -128.6684777348 -1.13D-07 1.56D-06 5.80D-09 3.0 9754 9755 9756 Total DFT energy = -128.668477734782 9757 One electron energy = -182.242322864521 9758 Coulomb energy = 65.752969029554 9759 Exchange-Corr. energy = -12.179123899815 9760 Nuclear repulsion energy = 0.000000000000 9761 9762 Numeric. integr. density = 9.999999373293 9763 9764 Total iterative time = 0.1s 9765 9766 9767 9768 DFT Final Molecular Orbital Analysis 9769 ------------------------------------ 9770 9771 Vector 1 Occ=2.000000D+00 E=-3.154410D+01 9772 MO Center= 5.4D-18, 5.0D-18, 1.5D-18, r^2= 9.5D-03 9773 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9774 ----- ------------ --------------- ----- ------------ --------------- 9775 1 0.998635 1 Ne s 9776 9777 Vector 2 Occ=2.000000D+00 E=-1.521840D+00 9778 MO Center= 1.2D-17, -4.4D-17, 1.5D-17, r^2= 2.8D-01 9779 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9780 ----- ------------ --------------- ----- ------------ --------------- 9781 3 0.580536 1 Ne s 2 0.545660 1 Ne s 9782 1 -0.262476 1 Ne s 9783 9784 Vector 3 Occ=2.000000D+00 E=-6.488754D-01 9785 MO Center= -1.6D-17, 1.0D-17, -6.5D-17, r^2= 3.6D-01 9786 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9787 ----- ------------ --------------- ----- ------------ --------------- 9788 6 0.506344 1 Ne pz 4 0.469749 1 Ne px 9789 5 -0.409665 1 Ne py 9 0.209443 1 Ne pz 9790 7 0.194306 1 Ne px 8 -0.169453 1 Ne py 9791 9792 Vector 4 Occ=2.000000D+00 E=-6.488754D-01 9793 MO Center= 4.8D-18, 5.9D-18, 5.9D-17, r^2= 3.6D-01 9794 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9795 ----- ------------ --------------- ----- ------------ --------------- 9796 5 0.615301 1 Ne py 4 0.515657 1 Ne px 9797 8 0.254512 1 Ne py 7 0.213295 1 Ne px 9798 9799 Vector 5 Occ=2.000000D+00 E=-6.488754D-01 9800 MO Center= 3.3D-17, -2.9D-17, -1.9D-17, r^2= 3.6D-01 9801 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9802 ----- ------------ --------------- ----- ------------ --------------- 9803 6 0.622986 1 Ne pz 4 -0.397879 1 Ne px 9804 5 0.313774 1 Ne py 9 0.257691 1 Ne pz 9805 7 -0.164578 1 Ne px 9806 9807 Vector 6 Occ=0.000000D+00 E= 8.905363D-01 9808 MO Center= -2.1D-16, 4.2D-17, -7.7D-17, r^2= 1.1D+00 9809 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9810 ----- ------------ --------------- ----- ------------ --------------- 9811 7 0.971992 1 Ne px 4 -0.712768 1 Ne px 9812 9 0.457991 1 Ne pz 6 -0.335848 1 Ne pz 9813 9814 Vector 7 Occ=0.000000D+00 E= 8.905363D-01 9815 MO Center= 7.4D-17, 2.0D-16, -1.7D-16, r^2= 1.1D+00 9816 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9817 ----- ------------ --------------- ----- ------------ --------------- 9818 8 0.847282 1 Ne py 5 -0.621317 1 Ne py 9819 9 -0.583842 1 Ne pz 6 0.428135 1 Ne pz 9820 7 0.312405 1 Ne px 4 -0.229089 1 Ne px 9821 9822 Vector 8 Occ=0.000000D+00 E= 8.905363D-01 9823 MO Center= -5.6D-17, 1.0D-16, 4.5D-17, r^2= 1.1D+00 9824 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9825 ----- ------------ --------------- ----- ------------ --------------- 9826 9 0.778285 1 Ne pz 8 0.660785 1 Ne py 9827 6 -0.570722 1 Ne pz 5 -0.484558 1 Ne py 9828 7 -0.337624 1 Ne px 4 0.247582 1 Ne px 9829 9830 Vector 9 Occ=0.000000D+00 E= 1.180925D+00 9831 MO Center= 1.6D-16, -2.8D-16, 2.1D-16, r^2= 9.2D-01 9832 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9833 ----- ------------ --------------- ----- ------------ --------------- 9834 3 2.622966 1 Ne s 2 -1.486163 1 Ne s 9835 10 -0.551653 1 Ne dxx 13 -0.551653 1 Ne dyy 9836 15 -0.551653 1 Ne dzz 9837 9838 Vector 10 Occ=0.000000D+00 E= 2.806519D+00 9839 MO Center= -3.2D-17, 5.3D-17, 9.1D-17, r^2= 4.1D-01 9840 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9841 ----- ------------ --------------- ----- ------------ --------------- 9842 14 1.587453 1 Ne dyz 11 -0.680099 1 Ne dxy 9843 9844 Vector 11 Occ=0.000000D+00 E= 2.806519D+00 9845 MO Center= 6.1D-17, 5.2D-17, 4.5D-17, r^2= 4.1D-01 9846 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9847 ----- ------------ --------------- ----- ------------ --------------- 9848 11 1.400283 1 Ne dxy 14 0.642029 1 Ne dyz 9849 12 -0.504754 1 Ne dxz 13 0.319968 1 Ne dyy 9850 10 -0.287550 1 Ne dxx 9851 9852 Vector 12 Occ=0.000000D+00 E= 2.806519D+00 9853 MO Center= 6.4D-17, -4.0D-17, -1.1D-16, r^2= 4.1D-01 9854 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9855 ----- ------------ --------------- ----- ------------ --------------- 9856 12 1.622404 1 Ne dxz 11 0.505234 1 Ne dxy 9857 15 0.174457 1 Ne dzz 9858 9859 Vector 13 Occ=0.000000D+00 E= 2.806519D+00 9860 MO Center= -1.9D-17, 5.9D-17, 2.5D-17, r^2= 4.1D-01 9861 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9862 ----- ------------ --------------- ----- ------------ --------------- 9863 13 0.852573 1 Ne dyy 15 -0.823921 1 Ne dzz 9864 12 0.304361 1 Ne dxz 11 -0.300113 1 Ne dxy 9865 9866 Vector 14 Occ=0.000000D+00 E= 2.806519D+00 9867 MO Center= 5.0D-17, -2.9D-17, -1.5D-17, r^2= 4.1D-01 9868 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9869 ----- ------------ --------------- ----- ------------ --------------- 9870 10 0.946729 1 Ne dxx 15 -0.536129 1 Ne dzz 9871 11 0.480983 1 Ne dxy 13 -0.410600 1 Ne dyy 9872 14 0.232519 1 Ne dyz 9873 9874 Vector 15 Occ=0.000000D+00 E= 4.941072D+00 9875 MO Center= 1.3D-17, -5.5D-18, 1.0D-17, r^2= 5.6D-01 9876 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9877 ----- ------------ --------------- ----- ------------ --------------- 9878 3 2.637935 1 Ne s 10 -1.414236 1 Ne dxx 9879 13 -1.414236 1 Ne dyy 15 -1.414236 1 Ne dzz 9880 1 -0.439161 1 Ne s 2 0.395405 1 Ne s 9881 9882 ----------------------- 9883 Performance information 9884 ----------------------- 9885 9886 Timer overhead = 4.00D-07 seconds/call 9887 9888 Nr. of calls CPU time (s) Wall time (s) GFlops 9889 --------------- ------------------- ------------------------------ ------------------- 9890Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 9891dft: 1-e 5 5 5 0.0 7.50E-4 1.00E-3 2.31E-4 2.32E-4 2.33E-4 4.66E-5 0.0 0.0 0.0 9892dft: gues 1 1 1 2.20E-2 2.27E-2 2.40E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 9893dft: xc 5 5 5 6.90E-2 7.15E-2 7.50E-2 7.73E-2 7.73E-2 7.73E-2 1.55E-2 0.0 0.0 0.0 9894dft:xcrho 30 42 50 9.00E-3 1.07E-2 1.20E-2 1.09E-2 1.11E-2 1.16E-2 2.31E-4 0.0 0.0 0.0 9895dft:tabcd 30 42 50 8.00E-3 9.00E-3 1.00E-2 7.64E-3 8.12E-3 9.15E-3 1.83E-4 0.0 0.0 0.0 9896dft:ebf 30 42 50 5.00E-3 7.00E-3 8.00E-3 6.07E-3 6.41E-3 7.18E-3 1.44E-4 0.0 0.0 0.0 9897dft:excf 30 42 50 5.00E-3 6.00E-3 8.00E-3 6.34E-3 6.45E-3 6.69E-3 1.34E-4 0.0 0.0 0.0 9898dft:diag 6 6 6 0.0 0.0 0.0 2.90E-4 2.91E-4 2.92E-4 4.87E-5 0.0 0.0 0.0 9899dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.72E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 9900dft:bld12 5 5 5 9.99E-4 9.99E-4 1.00E-3 4.76E-4 4.77E-4 4.77E-4 9.55E-5 0.0 0.0 0.0 9901dft:diis 5 5 5 9.99E-4 9.99E-4 1.00E-3 1.68E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 9902dft:fockb 5 5 5 6.90E-2 7.27E-2 7.70E-2 7.78E-2 7.78E-2 7.78E-2 1.56E-2 0.0 0.0 0.0 9903dft:dgemm 41 41 41 0.0 0.0 0.0 9.88E-4 1.03E-3 1.04E-3 2.54E-5 0.0 0.0 0.0 9904dft:scfen 1 1 1 1.00E-3 1.50E-3 2.00E-3 2.45E-3 2.45E-3 2.45E-3 2.45E-3 0.0 0.0 0.0 9905dft:scf 1 1 1 9.70E-2 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 9906dft:total 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 9907 9908 The average no. of pstat calls per process was 2.49D+02 9909 with a timing overhead of 9.96D-05s 9910 9911 9912 Task times cpu: 0.1s wall: 0.1s 9913 9914 9915 NWChem Input Module 9916 ------------------- 9917 9918 9919 9920 NWChem DFT Module 9921 ----------------- 9922 9923 9924 9925 9926 Summary of "ao basis" -> "ao basis" (cartesian) 9927 ------------------------------------------------------------------------------ 9928 Tag Description Shells Functions and Types 9929 ---------------- ------------------------------ ------ --------------------- 9930 Ne user specified 6 15 3s2p1d 9931 9932 9933 Caching 1-el integrals 9934 9935 General Information 9936 ------------------- 9937 SCF calculation type: DFT 9938 Wavefunction type: closed shell. 9939 No. of atoms : 1 9940 No. of electrons : 10 9941 Alpha electrons : 5 9942 Beta electrons : 5 9943 Charge : 0 9944 Spin multiplicity: 1 9945 Use of symmetry is: off; symmetry adaption is: off 9946 Maximum number of iterations: 30 9947 AO basis - number of functions: 15 9948 number of shells: 6 9949 Convergence on energy requested: 1.00D-06 9950 Convergence on density requested: 1.00D-05 9951 Convergence on gradient requested: 5.00D-04 9952 9953 XC Information 9954 -------------- 9955 Slater Exchange Functional 1.000 local 9956 VWN V Correlation Functional 1.000 local 9957 9958 Grid Information 9959 ---------------- 9960 Grid used for XC integration: medium 9961 Radial quadrature: Mura-Knowles 9962 Angular quadrature: Lebedev. 9963 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 9964 --- ---------- --------- --------- --------- 9965 Ne 0.50 49 3.0 434 9966 Grid pruning is: on 9967 Number of quadrature shells: 49 9968 Spatial weights used: Erf1 9969 9970 Convergence Information 9971 ----------------------- 9972 Convergence aids based upon iterative change in 9973 total energy or number of iterations. 9974 Levelshifting, if invoked, occurs when the 9975 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 9976 DIIS, if invoked, will attempt to extrapolate 9977 using up to (NFOCK): 10 stored Fock matrices. 9978 9979 Damping( 0%) Levelshifting(0.5) DIIS 9980 --------------- ------------------- --------------- 9981 dE on: start ASAP start 9982 dE off: 2 iters 30 iters 30 iters 9983 9984 9985 Screening Tolerance Information 9986 ------------------------------- 9987 Density screening/tol_rho: 1.00D-10 9988 AO Gaussian exp screening on grid/accAOfunc: 14 9989 CD Gaussian exp screening on grid/accCDfunc: 20 9990 XC Gaussian exp screening on grid/accXCfunc: 20 9991 Schwarz screening/accCoul: 1.00D-08 9992 9993 ================================== 9994 === Current Density Functional === 9995 ================================== 9996 9997 1.00000000 M11-L Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 9998 9999 Superposition of Atomic Density Guess 10000 ------------------------------------- 10001 10002 Sum of atomic energies: -128.50462544 10003 10004 Non-variational initial energy 10005 ------------------------------ 10006 10007 Total energy = -128.504625 10008 1-e energy = -182.542959 10009 2-e energy = 54.038334 10010 HOMO = -0.852610 10011 LUMO = 1.078259 10012 10013 Time after variat. SCF: 3.1 10014 Time prior to 1st pass: 3.1 10015 10016 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 10017 Record size in doubles = 12289 No. of grid_pts per rec = 3070 10018 Max. records in memory = 3 Max. recs in file = 253312716 10019 10020 10021 Memory utilization after 1st SCF pass: 10022 Heap Space remaining (MW): 13.07 13069003 10023 Stack Space remaining (MW): 13.11 13107024 10024 10025 convergence iter energy DeltaE RMS-Dens Diis-err time 10026 ---------------- ----- ----------------- --------- --------- --------- ------ 10027 d= 0,ls=0.0,diis 1 -128.9240785980 -1.29D+02 9.69D-03 1.59D-01 3.1 10028 d= 0,ls=0.0,diis 2 -128.9293504150 -5.27D-03 4.57D-03 7.49D-03 3.1 10029 d= 0,ls=0.0,diis 3 -128.9291958189 1.55D-04 2.52D-03 9.05D-03 3.1 10030 d= 0,ls=0.0,diis 4 -128.9298847747 -6.89D-04 6.80D-05 7.64D-06 3.1 10031 d= 0,ls=0.0,diis 5 -128.9298853265 -5.52D-07 2.14D-08 8.53D-13 3.2 10032 10033 10034 Total DFT energy = -128.929885326479 10035 One electron energy = -182.425941186376 10036 Coulomb energy = 65.988198740460 10037 Exchange-Corr. energy = -12.492142880563 10038 Nuclear repulsion energy = 0.000000000000 10039 10040 Numeric. integr. density = 9.999999345784 10041 10042 Total iterative time = 0.1s 10043 10044 10045 10046 DFT Final Molecular Orbital Analysis 10047 ------------------------------------ 10048 10049 Vector 1 Occ=2.000000D+00 E=-3.121475D+01 10050 MO Center= -2.3D-18, -4.8D-18, 8.8D-19, r^2= 9.4D-03 10051 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10052 ----- ------------ --------------- ----- ------------ --------------- 10053 1 1.002262 1 Ne s 10054 10055 Vector 2 Occ=2.000000D+00 E=-1.464664D+00 10056 MO Center= 3.6D-18, 5.3D-17, 3.2D-18, r^2= 2.6D-01 10057 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10058 ----- ------------ --------------- ----- ------------ --------------- 10059 2 0.615244 1 Ne s 3 0.465114 1 Ne s 10060 1 -0.259148 1 Ne s 10061 10062 Vector 3 Occ=2.000000D+00 E=-4.980235D-01 10063 MO Center= -1.1D-17, -1.9D-17, -4.4D-17, r^2= 3.6D-01 10064 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10065 ----- ------------ --------------- ----- ------------ --------------- 10066 6 0.608821 1 Ne pz 4 0.514085 1 Ne px 10067 9 0.259180 1 Ne pz 7 0.218850 1 Ne px 10068 10069 Vector 4 Occ=2.000000D+00 E=-4.980235D-01 10070 MO Center= 4.4D-17, -1.3D-17, -2.3D-17, r^2= 3.6D-01 10071 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10072 ----- ------------ --------------- ----- ------------ --------------- 10073 4 0.594162 1 Ne px 6 -0.510372 1 Ne pz 10074 7 0.252939 1 Ne px 9 -0.217269 1 Ne pz 10075 5 0.150551 1 Ne py 10076 10077 Vector 5 Occ=2.000000D+00 E=-4.980235D-01 10078 MO Center= -7.2D-18, -9.9D-17, 5.0D-18, r^2= 3.6D-01 10079 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10080 ----- ------------ --------------- ----- ------------ --------------- 10081 5 0.782483 1 Ne py 8 0.333109 1 Ne py 10082 10083 Vector 6 Occ=0.000000D+00 E= 7.870963D-01 10084 MO Center= 2.9D-16, 1.1D-15, -1.2D-16, r^2= 1.1D+00 10085 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10086 ----- ------------ --------------- ----- ------------ --------------- 10087 8 1.037551 1 Ne py 5 -0.767794 1 Ne py 10088 7 0.230121 1 Ne px 4 -0.170291 1 Ne px 10089 10090 Vector 7 Occ=0.000000D+00 E= 7.870963D-01 10091 MO Center= -4.9D-17, 5.0D-17, -5.8D-17, r^2= 1.1D+00 10092 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10093 ----- ------------ --------------- ----- ------------ --------------- 10094 7 1.017777 1 Ne px 4 -0.753161 1 Ne px 10095 9 0.285114 1 Ne pz 6 -0.210986 1 Ne pz 10096 8 -0.185040 1 Ne py 10097 10098 Vector 8 Occ=0.000000D+00 E= 7.870963D-01 10099 MO Center= -4.7D-16, 3.9D-16, 1.9D-15, r^2= 1.1D+00 10100 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10101 ----- ------------ --------------- ----- ------------ --------------- 10102 9 1.023805 1 Ne pz 6 -0.757623 1 Ne pz 10103 7 -0.250148 1 Ne px 8 0.201613 1 Ne py 10104 4 0.185111 1 Ne px 10105 10106 Vector 9 Occ=0.000000D+00 E= 1.017660D+00 10107 MO Center= 3.5D-16, -1.5D-15, -1.8D-15, r^2= 9.4D-01 10108 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10109 ----- ------------ --------------- ----- ------------ --------------- 10110 3 2.655263 1 Ne s 2 -1.457976 1 Ne s 10111 10 -0.556106 1 Ne dxx 13 -0.556106 1 Ne dyy 10112 15 -0.556106 1 Ne dzz 10113 10114 Vector 10 Occ=0.000000D+00 E= 2.700242D+00 10115 MO Center= -2.0D-17, 1.6D-17, 4.7D-17, r^2= 4.1D-01 10116 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10117 ----- ------------ --------------- ----- ------------ --------------- 10118 14 1.336937 1 Ne dyz 13 0.512754 1 Ne dyy 10119 10 -0.484447 1 Ne dxx 11 0.444801 1 Ne dxy 10120 10121 Vector 11 Occ=0.000000D+00 E= 2.700242D+00 10122 MO Center= -9.3D-17, 1.1D-16, -2.5D-17, r^2= 4.1D-01 10123 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10124 ----- ------------ --------------- ----- ------------ --------------- 10125 14 0.892492 1 Ne dyz 12 -0.692611 1 Ne dxz 10126 13 -0.663472 1 Ne dyy 10 0.593885 1 Ne dxx 10127 11 0.358152 1 Ne dxy 10128 10129 Vector 12 Occ=0.000000D+00 E= 2.700242D+00 10130 MO Center= -4.8D-17, -6.7D-17, 7.3D-17, r^2= 4.1D-01 10131 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10132 ----- ------------ --------------- ----- ------------ --------------- 10133 11 1.145750 1 Ne dxy 12 -1.038258 1 Ne dxz 10134 14 -0.615127 1 Ne dyz 13 0.275030 1 Ne dyy 10135 10 -0.169026 1 Ne dxx 10136 10137 Vector 13 Occ=0.000000D+00 E= 2.700242D+00 10138 MO Center= 7.3D-18, 4.7D-17, 4.6D-17, r^2= 4.1D-01 10139 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10140 ----- ------------ --------------- ----- ------------ --------------- 10141 12 1.191580 1 Ne dxz 11 1.162237 1 Ne dxy 10142 13 -0.226860 1 Ne dyy 10 0.219719 1 Ne dxx 10143 14 -0.172502 1 Ne dyz 10144 10145 Vector 14 Occ=0.000000D+00 E= 2.700242D+00 10146 MO Center= -1.2D-17, -2.3D-18, 3.0D-17, r^2= 4.1D-01 10147 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10148 ----- ------------ --------------- ----- ------------ --------------- 10149 15 0.991498 1 Ne dzz 10 -0.579453 1 Ne dxx 10150 13 -0.412045 1 Ne dyy 10151 10152 Vector 15 Occ=0.000000D+00 E= 4.947345D+00 10153 MO Center= -1.1D-18, -1.6D-17, -1.5D-17, r^2= 5.5D-01 10154 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10155 ----- ------------ --------------- ----- ------------ --------------- 10156 3 2.628447 1 Ne s 10 -1.412523 1 Ne dxx 10157 13 -1.412523 1 Ne dyy 15 -1.412523 1 Ne dzz 10158 1 -0.432866 1 Ne s 2 0.398244 1 Ne s 10159 10160 ----------------------- 10161 Performance information 10162 ----------------------- 10163 10164 Timer overhead = 5.00D-07 seconds/call 10165 10166 Nr. of calls CPU time (s) Wall time (s) GFlops 10167 --------------- ------------------- ------------------------------ ------------------- 10168Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 10169dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.23E-4 2.24E-4 4.48E-5 0.0 0.0 0.0 10170dft: gues 1 1 1 2.10E-2 2.20E-2 2.30E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 10171dft: xc 5 5 5 6.40E-2 6.60E-2 6.80E-2 6.97E-2 6.97E-2 6.97E-2 1.39E-2 0.0 0.0 0.0 10172dft:xcrho 30 42 50 9.00E-3 1.02E-2 1.20E-2 1.09E-2 1.11E-2 1.16E-2 2.33E-4 0.0 0.0 0.0 10173dft:tabcd 30 42 50 5.00E-3 6.50E-3 8.00E-3 7.60E-3 7.72E-3 8.03E-3 1.61E-4 0.0 0.0 0.0 10174dft:ebf 30 42 50 5.00E-3 6.50E-3 8.00E-3 6.15E-3 6.40E-3 6.83E-3 1.37E-4 0.0 0.0 0.0 10175dft:excf 30 42 50 9.00E-3 1.12E-2 1.30E-2 9.38E-3 9.58E-3 1.00E-2 2.01E-4 0.0 0.0 0.0 10176dft:diag 6 6 6 0.0 0.0 0.0 2.94E-4 2.95E-4 2.96E-4 4.93E-5 0.0 0.0 0.0 10177dft: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 10178dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 4.79E-4 4.79E-4 4.80E-4 9.60E-5 0.0 0.0 0.0 10179dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.70E-3 1.70E-3 1.70E-3 3.41E-4 0.0 0.0 0.0 10180dft:fockb 5 5 5 6.40E-2 6.60E-2 6.80E-2 7.01E-2 7.01E-2 7.01E-2 1.40E-2 0.0 0.0 0.0 10181dft:dgemm 41 41 41 3.00E-3 3.00E-3 3.00E-3 1.02E-3 1.05E-3 1.07E-3 2.61E-5 0.0 0.0 0.0 10182dft:scfen 1 1 1 2.00E-3 2.00E-3 2.00E-3 2.48E-3 2.48E-3 2.48E-3 2.48E-3 0.0 0.0 0.0 10183dft:scf 1 1 1 9.40E-2 9.57E-2 9.80E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 10184dft:total 1 1 1 0.11 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 10185 10186 The average no. of pstat calls per process was 2.49D+02 10187 with a timing overhead of 1.24D-04s 10188 10189 10190 Task times cpu: 0.1s wall: 0.1s 10191 10192 10193 NWChem Input Module 10194 ------------------- 10195 10196 10197 10198 NWChem DFT Module 10199 ----------------- 10200 10201 10202 10203 10204 Summary of "ao basis" -> "ao basis" (cartesian) 10205 ------------------------------------------------------------------------------ 10206 Tag Description Shells Functions and Types 10207 ---------------- ------------------------------ ------ --------------------- 10208 Ne user specified 6 15 3s2p1d 10209 10210 10211 int_init: cando_txs set to always be F 10212 Caching 1-el integrals 10213 10214 General Information 10215 ------------------- 10216 SCF calculation type: DFT 10217 Wavefunction type: closed shell. 10218 No. of atoms : 1 10219 No. of electrons : 10 10220 Alpha electrons : 5 10221 Beta electrons : 5 10222 Charge : 0 10223 Spin multiplicity: 1 10224 Use of symmetry is: off; symmetry adaption is: off 10225 Maximum number of iterations: 30 10226 This is a Direct SCF calculation. 10227 AO basis - number of functions: 15 10228 number of shells: 6 10229 Convergence on energy requested: 1.00D-06 10230 Convergence on density requested: 1.00D-05 10231 Convergence on gradient requested: 5.00D-04 10232 10233 XC Information 10234 -------------- 10235 Slater Exchange Functional 1.000 local 10236 VWN V Correlation Functional 1.000 local 10237 10238 Range-Separation Parameters 10239 --------------------------- 10240 Alpha : 0.43 10241 Beta : 0.57 10242 Gamma : 0.25 10243 Short-Range HF : F 10244 10245 Grid Information 10246 ---------------- 10247 Grid used for XC integration: medium 10248 Radial quadrature: Mura-Knowles 10249 Angular quadrature: Lebedev. 10250 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 10251 --- ---------- --------- --------- --------- 10252 Ne 0.50 49 3.0 434 10253 Grid pruning is: on 10254 Number of quadrature shells: 49 10255 Spatial weights used: Erf1 10256 10257 Convergence Information 10258 ----------------------- 10259 Convergence aids based upon iterative change in 10260 total energy or number of iterations. 10261 Levelshifting, if invoked, occurs when the 10262 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 10263 DIIS, if invoked, will attempt to extrapolate 10264 using up to (NFOCK): 10 stored Fock matrices. 10265 10266 Damping( 0%) Levelshifting(0.5) DIIS 10267 --------------- ------------------- --------------- 10268 dE on: start ASAP start 10269 dE off: 2 iters 30 iters 30 iters 10270 10271 10272 Screening Tolerance Information 10273 ------------------------------- 10274 Density screening/tol_rho: 1.00D-10 10275 AO Gaussian exp screening on grid/accAOfunc: 14 10276 CD Gaussian exp screening on grid/accCDfunc: 20 10277 XC Gaussian exp screening on grid/accXCfunc: 20 10278 Schwarz screening/accCoul: 1.00D-08 10279 10280 ================================== 10281 === Current Density Functional === 10282 ================================== 10283 10284 1.00000000 Hartree-Fock Exchange 10285 1.00000000 M11 Exchange (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 10286 10287 Range-Separation Parameters 10288 --------------------------- 10289 Alpha : 0.43 10290 Beta : 0.57 10291 Gamma : 0.25 10292 Short-Range HF : F 10293 10294 Superposition of Atomic Density Guess 10295 ------------------------------------- 10296 10297 Sum of atomic energies: -128.50462544 10298 10299 Non-variational initial energy 10300 ------------------------------ 10301 10302 Total energy = -128.504625 10303 1-e energy = -182.542959 10304 2-e energy = 54.038334 10305 HOMO = -0.852610 10306 LUMO = 1.078259 10307 10308 Time after variat. SCF: 3.2 10309 Time prior to 1st pass: 3.2 10310 10311 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 10312 Record size in doubles = 12289 No. of grid_pts per rec = 3070 10313 Max. records in memory = 3 Max. recs in file = 253312716 10314 10315 10316 Memory utilization after 1st SCF pass: 10317 Heap Space remaining (MW): 13.07 13069846 10318 Stack Space remaining (MW): 13.11 13107024 10319 10320 convergence iter energy DeltaE RMS-Dens Diis-err time 10321 ---------------- ----- ----------------- --------- --------- --------- ------ 10322 d= 0,ls=0.0,diis 1 -128.5378717781 -1.29D+02 1.57D-02 1.43D-01 3.2 10323 d= 0,ls=0.0,diis 2 -128.5415984794 -3.73D-03 4.98D-03 2.01D-02 3.2 10324 d= 0,ls=0.0,diis 3 -128.5426147204 -1.02D-03 1.80D-03 5.37D-03 3.2 10325 d= 0,ls=0.0,diis 4 -128.5429712931 -3.57D-04 7.08D-05 1.33D-06 3.2 10326 d= 0,ls=0.0,diis 5 -128.5429714146 -1.22D-07 2.64D-06 1.58D-08 3.3 10327 10328 10329 Total DFT energy = -128.542971414589 10330 One electron energy = -182.186178333560 10331 Coulomb energy = 65.689081882475 10332 Exchange-Corr. energy = -12.045874963503 10333 Nuclear repulsion energy = 0.000000000000 10334 10335 Numeric. integr. density = 9.999999367765 10336 10337 Total iterative time = 0.1s 10338 10339 10340 10341 DFT Final Molecular Orbital Analysis 10342 ------------------------------------ 10343 10344 Vector 1 Occ=2.000000D+00 E=-3.126781D+01 10345 MO Center= -7.1D-18, -9.3D-18, 5.1D-19, r^2= 9.5D-03 10346 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10347 ----- ------------ --------------- ----- ------------ --------------- 10348 1 0.998953 1 Ne s 10349 10350 Vector 2 Occ=2.000000D+00 E=-1.523316D+00 10351 MO Center= 1.7D-16, 2.2D-17, -2.0D-18, r^2= 2.8D-01 10352 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10353 ----- ------------ --------------- ----- ------------ --------------- 10354 3 0.575795 1 Ne s 2 0.544972 1 Ne s 10355 1 -0.261213 1 Ne s 10356 10357 Vector 3 Occ=2.000000D+00 E=-6.630030D-01 10358 MO Center= 1.4D-17, -4.0D-17, 1.9D-17, r^2= 3.6D-01 10359 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10360 ----- ------------ --------------- ----- ------------ --------------- 10361 6 0.698384 1 Ne pz 5 -0.390410 1 Ne py 10362 9 0.290553 1 Ne pz 8 -0.162425 1 Ne py 10363 10364 Vector 4 Occ=2.000000D+00 E=-6.630030D-01 10365 MO Center= -4.2D-17, 4.6D-17, 3.5D-17, r^2= 3.6D-01 10366 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10367 ----- ------------ --------------- ----- ------------ --------------- 10368 5 0.646782 1 Ne py 4 -0.335154 1 Ne px 10369 6 0.335382 1 Ne pz 8 0.269085 1 Ne py 10370 10371 Vector 5 Occ=2.000000D+00 E=-6.630030D-01 10372 MO Center= -8.3D-17, -1.0D-17, -6.2D-17, r^2= 3.6D-01 10373 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10374 ----- ------------ --------------- ----- ------------ --------------- 10375 4 0.726520 1 Ne px 7 0.302259 1 Ne px 10376 5 0.269053 1 Ne py 6 0.207160 1 Ne pz 10377 10378 Vector 6 Occ=0.000000D+00 E= 9.492355D-01 10379 MO Center= 1.1D-16, -1.4D-16, -6.2D-18, r^2= 1.1D+00 10380 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10381 ----- ------------ --------------- ----- ------------ --------------- 10382 7 0.907049 1 Ne px 4 -0.666357 1 Ne px 10383 8 -0.565927 1 Ne py 5 0.415754 1 Ne py 10384 10385 Vector 7 Occ=0.000000D+00 E= 9.492355D-01 10386 MO Center= 1.9D-16, 3.5D-16, 8.0D-17, r^2= 1.1D+00 10387 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10388 ----- ------------ --------------- ----- ------------ --------------- 10389 8 0.894500 1 Ne py 5 -0.657138 1 Ne py 10390 7 0.576598 1 Ne px 4 -0.423593 1 Ne px 10391 9 0.150926 1 Ne pz 10392 10393 Vector 8 Occ=0.000000D+00 E= 9.492355D-01 10394 MO Center= -4.8D-17, -8.8D-17, 2.4D-16, r^2= 1.1D+00 10395 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10396 ----- ------------ --------------- ----- ------------ --------------- 10397 9 1.058410 1 Ne pz 6 -0.777553 1 Ne pz 10398 8 -0.187003 1 Ne py 10399 10400 Vector 9 Occ=0.000000D+00 E= 1.234635D+00 10401 MO Center= -4.2D-16, -1.7D-16, -2.6D-16, r^2= 9.2D-01 10402 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10403 ----- ------------ --------------- ----- ------------ --------------- 10404 3 2.619200 1 Ne s 2 -1.486723 1 Ne s 10405 10 -0.549633 1 Ne dxx 13 -0.549633 1 Ne dyy 10406 15 -0.549633 1 Ne dzz 10407 10408 Vector 10 Occ=0.000000D+00 E= 2.831805D+00 10409 MO Center= -2.4D-18, 1.3D-16, 1.1D-16, r^2= 4.1D-01 10410 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10411 ----- ------------ --------------- ----- ------------ --------------- 10412 14 1.365768 1 Ne dyz 11 0.530108 1 Ne dxy 10413 13 0.499714 1 Ne dyy 10 -0.403695 1 Ne dxx 10414 10415 Vector 11 Occ=0.000000D+00 E= 2.831805D+00 10416 MO Center= 1.4D-16, 8.4D-17, -6.4D-17, r^2= 4.1D-01 10417 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10418 ----- ------------ --------------- ----- ------------ --------------- 10419 13 -0.812054 1 Ne dyy 11 0.751641 1 Ne dxy 10420 14 0.641535 1 Ne dyz 10 0.508340 1 Ne dxx 10421 15 0.303714 1 Ne dzz 10422 10423 Vector 12 Occ=0.000000D+00 E= 2.831805D+00 10424 MO Center= -3.4D-18, 1.1D-16, -1.8D-17, r^2= 4.1D-01 10425 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10426 ----- ------------ --------------- ----- ------------ --------------- 10427 11 1.408030 1 Ne dxy 14 -0.834252 1 Ne dyz 10428 12 -0.415414 1 Ne dxz 13 0.217541 1 Ne dyy 10429 10 -0.150405 1 Ne dxx 10430 10431 Vector 13 Occ=0.000000D+00 E= 2.831805D+00 10432 MO Center= 1.2D-17, -3.8D-18, 6.3D-18, r^2= 4.1D-01 10433 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10434 ----- ------------ --------------- ----- ------------ --------------- 10435 12 1.674584 1 Ne dxz 11 0.400131 1 Ne dxy 10436 10437 Vector 14 Occ=0.000000D+00 E= 2.831805D+00 10438 MO Center= -1.1D-17, 1.3D-17, -1.0D-16, r^2= 4.1D-01 10439 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10440 ----- ------------ --------------- ----- ------------ --------------- 10441 15 0.944480 1 Ne dzz 10 -0.740430 1 Ne dxx 10442 13 -0.204050 1 Ne dyy 10443 10444 Vector 15 Occ=0.000000D+00 E= 4.948441D+00 10445 MO Center= 1.5D-17, -3.6D-17, -2.5D-18, r^2= 5.6D-01 10446 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10447 ----- ------------ --------------- ----- ------------ --------------- 10448 3 2.642710 1 Ne s 10 -1.415045 1 Ne dxx 10449 13 -1.415045 1 Ne dyy 15 -1.415045 1 Ne dzz 10450 1 -0.439182 1 Ne s 2 0.394258 1 Ne s 10451 10452 ----------------------- 10453 Performance information 10454 ----------------------- 10455 10456 Timer overhead = 5.00D-07 seconds/call 10457 10458 Nr. of calls CPU time (s) Wall time (s) GFlops 10459 --------------- ------------------- ------------------------------ ------------------- 10460Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 10461dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.26E-4 2.27E-4 4.53E-5 0.0 0.0 0.0 10462dft: gues 1 1 1 1.70E-2 1.75E-2 1.80E-2 1.84E-2 1.84E-2 1.84E-2 1.84E-2 0.0 0.0 0.0 10463dft: xc 5 5 5 5.90E-2 5.97E-2 6.10E-2 6.10E-2 6.10E-2 6.10E-2 1.22E-2 0.0 0.0 0.0 10464dft:xcrho 30 42 50 1.00E-2 1.12E-2 1.30E-2 1.09E-2 1.12E-2 1.18E-2 2.35E-4 0.0 0.0 0.0 10465dft:tabcd 30 42 50 5.00E-3 6.50E-3 8.00E-3 7.53E-3 7.73E-3 8.04E-3 1.61E-4 0.0 0.0 0.0 10466dft:ebf 30 42 50 6.00E-3 7.25E-3 8.00E-3 6.23E-3 6.48E-3 6.84E-3 1.37E-4 0.0 0.0 0.0 10467dft:excf 30 42 50 8.00E-3 9.50E-3 1.10E-2 9.17E-3 9.52E-3 9.97E-3 1.99E-4 0.0 0.0 0.0 10468dft:diag 6 6 6 0.0 0.0 0.0 2.94E-4 2.96E-4 2.98E-4 4.97E-5 0.0 0.0 0.0 10469dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.68E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 10470dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 4.76E-4 4.78E-4 4.79E-4 9.58E-5 0.0 0.0 0.0 10471dft:diis 5 5 5 1.00E-3 1.50E-3 2.00E-3 1.69E-3 1.69E-3 1.69E-3 3.38E-4 0.0 0.0 0.0 10472dft:fockb 5 5 5 5.90E-2 5.97E-2 6.10E-2 6.14E-2 6.14E-2 6.14E-2 1.23E-2 0.0 0.0 0.0 10473dft:dgemm 41 41 41 0.0 5.00E-4 1.00E-3 9.94E-4 1.03E-3 1.04E-3 2.54E-5 0.0 0.0 0.0 10474dft:scfen 1 1 1 9.99E-4 2.00E-3 3.00E-3 2.39E-3 2.39E-3 2.39E-3 2.39E-3 0.0 0.0 0.0 10475dft:scf 1 1 1 7.90E-2 8.25E-2 8.40E-2 8.69E-2 8.69E-2 8.69E-2 8.69E-2 0.0 0.0 0.0 10476dft:total 1 1 1 8.60E-2 8.95E-2 9.10E-2 9.45E-2 9.45E-2 9.45E-2 9.45E-2 0.0 0.0 0.0 10477 10478 The average no. of pstat calls per process was 2.49D+02 10479 with a timing overhead of 1.24D-04s 10480 10481 10482 Task times cpu: 0.1s wall: 0.1s 10483 10484 10485 NWChem Input Module 10486 ------------------- 10487 10488 10489 10490 NWChem DFT Module 10491 ----------------- 10492 10493 10494 10495 10496 Summary of "ao basis" -> "ao basis" (cartesian) 10497 ------------------------------------------------------------------------------ 10498 Tag Description Shells Functions and Types 10499 ---------------- ------------------------------ ------ --------------------- 10500 Ne user specified 6 15 3s2p1d 10501 10502 10503 int_init: cando_txs set to always be F 10504 Caching 1-el integrals 10505 10506 General Information 10507 ------------------- 10508 SCF calculation type: DFT 10509 Wavefunction type: closed shell. 10510 No. of atoms : 1 10511 No. of electrons : 10 10512 Alpha electrons : 5 10513 Beta electrons : 5 10514 Charge : 0 10515 Spin multiplicity: 1 10516 Use of symmetry is: off; symmetry adaption is: off 10517 Maximum number of iterations: 30 10518 This is a Direct SCF calculation. 10519 AO basis - number of functions: 15 10520 number of shells: 6 10521 Convergence on energy requested: 1.00D-06 10522 Convergence on density requested: 1.00D-05 10523 Convergence on gradient requested: 5.00D-04 10524 10525 XC Information 10526 -------------- 10527 Slater Exchange Functional 1.000 local 10528 VWN V Correlation Functional 1.000 local 10529 10530 Range-Separation Parameters 10531 --------------------------- 10532 Alpha : 0.00 10533 Beta : 1.00 10534 Gamma : 0.30 10535 Short-Range HF : F 10536 10537 Grid Information 10538 ---------------- 10539 Grid used for XC integration: medium 10540 Radial quadrature: Mura-Knowles 10541 Angular quadrature: Lebedev. 10542 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 10543 --- ---------- --------- --------- --------- 10544 Ne 0.50 49 3.0 434 10545 Grid pruning is: on 10546 Number of quadrature shells: 49 10547 Spatial weights used: Erf1 10548 10549 Convergence Information 10550 ----------------------- 10551 Convergence aids based upon iterative change in 10552 total energy or number of iterations. 10553 Levelshifting, if invoked, occurs when the 10554 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 10555 DIIS, if invoked, will attempt to extrapolate 10556 using up to (NFOCK): 10 stored Fock matrices. 10557 10558 Damping( 0%) Levelshifting(0.5) DIIS 10559 --------------- ------------------- --------------- 10560 dE on: start ASAP start 10561 dE off: 2 iters 30 iters 30 iters 10562 10563 10564 Screening Tolerance Information 10565 ------------------------------- 10566 Density screening/tol_rho: 1.00D-10 10567 AO Gaussian exp screening on grid/accAOfunc: 14 10568 CD Gaussian exp screening on grid/accCDfunc: 20 10569 XC Gaussian exp screening on grid/accXCfunc: 20 10570 Schwarz screening/accCoul: 1.00D-08 10571 10572 ================================== 10573 === Current Density Functional === 10574 ================================== 10575 10576 1.00000000 Hartree-Fock Exchange 10577 1.00000000 WPBE Exchange (E Weintraub, TM Henderson, GE Scuseria, J.Chem.Theory.Comput. 5, 754 (2009) doi:10.1021/ct800530u) 10578 10579 Range-Separation Parameters 10580 --------------------------- 10581 Alpha : 0.00 10582 Beta : 1.00 10583 Gamma : 0.30 10584 Short-Range HF : F 10585 10586 Superposition of Atomic Density Guess 10587 ------------------------------------- 10588 10589 Sum of atomic energies: -128.50462544 10590 10591 Non-variational initial energy 10592 ------------------------------ 10593 10594 Total energy = -128.504625 10595 1-e energy = -182.542959 10596 2-e energy = 54.038334 10597 HOMO = -0.852610 10598 LUMO = 1.078259 10599 10600 Time after variat. SCF: 3.3 10601 Time prior to 1st pass: 3.3 10602 10603 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 10604 Record size in doubles = 12289 No. of grid_pts per rec = 3070 10605 Max. records in memory = 3 Max. recs in file = 253312716 10606 10607 10608 Memory utilization after 1st SCF pass: 10609 Heap Space remaining (MW): 13.07 13069846 10610 Stack Space remaining (MW): 13.11 13107024 10611 10612 convergence iter energy DeltaE RMS-Dens Diis-err time 10613 ---------------- ----- ----------------- --------- --------- --------- ------ 10614 d= 0,ls=0.0,diis 1 -128.5057567923 -1.29D+02 9.74D-03 9.53D-02 3.3 10615 d= 0,ls=0.0,diis 2 -128.5070337237 -1.28D-03 4.47D-03 1.63D-02 3.3 10616 d= 0,ls=0.0,diis 3 -128.5078998808 -8.66D-04 1.50D-03 3.65D-03 3.3 10617 d= 0,ls=0.0,diis 4 -128.5081517338 -2.52D-04 2.54D-05 1.35D-07 3.3 10618 d= 0,ls=0.0,diis 5 -128.5081517489 -1.52D-08 1.44D-06 3.41D-09 3.3 10619 10620 10621 Total DFT energy = -128.508151748922 10622 One electron energy = -182.241765107508 10623 Coulomb energy = 65.752304437122 10624 Exchange-Corr. energy = -12.018691078536 10625 Nuclear repulsion energy = 0.000000000000 10626 10627 Numeric. integr. density = 9.999999364669 10628 10629 Total iterative time = 0.1s 10630 10631 10632 10633 DFT Final Molecular Orbital Analysis 10634 ------------------------------------ 10635 10636 Vector 1 Occ=2.000000D+00 E=-3.064735D+01 10637 MO Center= 7.4D-19, 6.4D-18, 3.6D-18, r^2= 9.5D-03 10638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10639 ----- ------------ --------------- ----- ------------ --------------- 10640 1 0.999123 1 Ne s 10641 10642 Vector 2 Occ=2.000000D+00 E=-1.451034D+00 10643 MO Center= 8.1D-17, -4.0D-17, -2.8D-17, r^2= 2.8D-01 10644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10645 ----- ------------ --------------- ----- ------------ --------------- 10646 2 0.561554 1 Ne s 3 0.537130 1 Ne s 10647 1 -0.259893 1 Ne s 10648 10649 Vector 3 Occ=2.000000D+00 E=-6.010753D-01 10650 MO Center= -4.2D-17, -5.8D-18, -1.2D-17, r^2= 3.6D-01 10651 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10652 ----- ------------ --------------- ----- ------------ --------------- 10653 4 0.726017 1 Ne px 5 0.310055 1 Ne py 10654 7 0.303079 1 Ne px 10655 10656 Vector 4 Occ=2.000000D+00 E=-6.010753D-01 10657 MO Center= -2.1D-17, 3.7D-17, -5.1D-17, r^2= 3.6D-01 10658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10659 ----- ------------ --------------- ----- ------------ --------------- 10660 5 0.708069 1 Ne py 4 -0.334527 1 Ne px 10661 8 0.295586 1 Ne py 6 -0.169826 1 Ne pz 10662 10663 Vector 5 Occ=2.000000D+00 E=-6.010753D-01 10664 MO Center= 2.1D-17, 1.4D-17, 1.1D-16, r^2= 3.6D-01 10665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10666 ----- ------------ --------------- ----- ------------ --------------- 10667 6 0.770970 1 Ne pz 9 0.321844 1 Ne pz 10668 5 0.211223 1 Ne py 10669 10670 Vector 6 Occ=0.000000D+00 E= 9.480773D-01 10671 MO Center= -2.0D-16, 7.9D-17, -3.4D-17, r^2= 1.1D+00 10672 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10673 ----- ------------ --------------- ----- ------------ --------------- 10674 7 1.039209 1 Ne px 4 -0.764267 1 Ne px 10675 8 -0.231212 1 Ne py 5 0.170041 1 Ne py 10676 10677 Vector 7 Occ=0.000000D+00 E= 9.480773D-01 10678 MO Center= -2.5D-16, -8.9D-16, 1.4D-16, r^2= 1.1D+00 10679 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10680 ----- ------------ --------------- ----- ------------ --------------- 10681 8 1.033614 1 Ne py 5 -0.760152 1 Ne py 10682 7 0.251410 1 Ne px 4 -0.184895 1 Ne px 10683 9 -0.152406 1 Ne pz 10684 10685 Vector 8 Occ=0.000000D+00 E= 9.480773D-01 10686 MO Center= -1.4D-17, 1.4D-16, 4.9D-16, r^2= 1.1D+00 10687 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10688 ----- ------------ --------------- ----- ------------ --------------- 10689 9 1.053654 1 Ne pz 6 -0.774890 1 Ne pz 10690 8 0.181592 1 Ne py 10691 10692 Vector 9 Occ=0.000000D+00 E= 1.225187D+00 10693 MO Center= 4.9D-16, 7.5D-16, -4.1D-16, r^2= 9.2D-01 10694 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10695 ----- ------------ --------------- ----- ------------ --------------- 10696 3 2.622429 1 Ne s 2 -1.480636 1 Ne s 10697 10 -0.547891 1 Ne dxx 13 -0.547891 1 Ne dyy 10698 15 -0.547891 1 Ne dzz 10699 10700 Vector 10 Occ=0.000000D+00 E= 2.797467D+00 10701 MO Center= -1.8D-16, -1.2D-17, 1.0D-17, r^2= 4.1D-01 10702 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10703 ----- ------------ --------------- ----- ------------ --------------- 10704 10 0.897825 1 Ne dxx 13 -0.830269 1 Ne dyy 10705 10706 Vector 11 Occ=0.000000D+00 E= 2.797467D+00 10707 MO Center= -6.8D-17, -2.0D-16, 1.4D-16, r^2= 4.1D-01 10708 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10709 ----- ------------ --------------- ----- ------------ --------------- 10710 15 0.997715 1 Ne dzz 13 -0.557363 1 Ne dyy 10711 10 -0.440353 1 Ne dxx 10712 10713 Vector 12 Occ=0.000000D+00 E= 2.797467D+00 10714 MO Center= 6.8D-18, -4.7D-17, 6.8D-17, r^2= 4.1D-01 10715 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10716 ----- ------------ --------------- ----- ------------ --------------- 10717 14 1.311814 1 Ne dyz 11 0.861556 1 Ne dxy 10718 12 -0.732711 1 Ne dxz 10719 10720 Vector 13 Occ=0.000000D+00 E= 2.797467D+00 10721 MO Center= -3.4D-17, 2.8D-17, 6.3D-18, r^2= 4.1D-01 10722 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10723 ----- ------------ --------------- ----- ------------ --------------- 10724 12 1.330343 1 Ne dxz 14 1.023591 1 Ne dyz 10725 11 -0.427139 1 Ne dxy 10726 10727 Vector 14 Occ=0.000000D+00 E= 2.797467D+00 10728 MO Center= 6.0D-17, 4.1D-17, 3.0D-17, r^2= 4.1D-01 10729 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10730 ----- ------------ --------------- ----- ------------ --------------- 10731 11 1.440581 1 Ne dxy 12 0.832659 1 Ne dxz 10732 14 -0.481046 1 Ne dyz 10733 10734 Vector 15 Occ=0.000000D+00 E= 4.936352D+00 10735 MO Center= 1.0D-17, 3.0D-17, -1.2D-17, r^2= 5.6D-01 10736 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10737 ----- ------------ --------------- ----- ------------ --------------- 10738 3 2.647644 1 Ne s 10 -1.415770 1 Ne dxx 10739 13 -1.415770 1 Ne dyy 15 -1.415770 1 Ne dzz 10740 1 -0.439626 1 Ne s 2 0.393902 1 Ne s 10741 10742 ----------------------- 10743 Performance information 10744 ----------------------- 10745 10746 Timer overhead = 5.00D-07 seconds/call 10747 10748 Nr. of calls CPU time (s) Wall time (s) GFlops 10749 --------------- ------------------- ------------------------------ ------------------- 10750Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 10751dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.23E-4 2.23E-4 4.46E-5 0.0 0.0 0.0 10752dft: gues 1 1 1 1.70E-2 1.80E-2 1.90E-2 1.85E-2 1.85E-2 1.85E-2 1.85E-2 0.0 0.0 0.0 10753dft: xc 5 5 5 5.60E-2 5.72E-2 5.90E-2 5.89E-2 5.89E-2 5.89E-2 1.18E-2 0.0 0.0 0.0 10754dft:xcrho 30 42 50 5.00E-3 5.50E-3 6.00E-3 4.96E-3 5.06E-3 5.21E-3 1.04E-4 0.0 0.0 0.0 10755dft:tabcd 30 42 50 5.00E-3 7.50E-3 1.00E-2 6.29E-3 6.43E-3 6.76E-3 1.35E-4 0.0 0.0 0.0 10756dft:ebf 30 42 50 6.00E-3 6.75E-3 8.00E-3 6.09E-3 6.40E-3 6.83E-3 1.37E-4 0.0 0.0 0.0 10757dft:excf 30 42 50 1.40E-2 1.50E-2 1.70E-2 1.47E-2 1.51E-2 1.58E-2 3.16E-4 0.0 0.0 0.0 10758dft:diag 6 6 6 0.0 0.0 0.0 2.95E-4 2.97E-4 2.98E-4 4.96E-5 0.0 0.0 0.0 10759dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.70E-5 3.81E-5 7.63E-6 0.0 0.0 0.0 10760dft:bld12 5 5 5 0.0 0.0 0.0 4.69E-4 4.70E-4 4.70E-4 9.40E-5 0.0 0.0 0.0 10761dft: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 10762dft:fockb 5 5 5 5.60E-2 5.72E-2 5.90E-2 5.93E-2 5.94E-2 5.94E-2 1.19E-2 0.0 0.0 0.0 10763dft:dgemm 41 41 41 0.0 0.0 0.0 1.08E-3 1.11E-3 1.13E-3 2.75E-5 0.0 0.0 0.0 10764dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 2.31E-3 2.31E-3 2.32E-3 2.32E-3 0.0 0.0 0.0 10765dft:scf 1 1 1 7.90E-2 8.15E-2 8.50E-2 8.48E-2 8.48E-2 8.48E-2 8.48E-2 0.0 0.0 0.0 10766dft:total 1 1 1 8.40E-2 8.82E-2 9.30E-2 9.25E-2 9.25E-2 9.25E-2 9.25E-2 0.0 0.0 0.0 10767 10768 The average no. of pstat calls per process was 2.49D+02 10769 with a timing overhead of 1.24D-04s 10770 10771 10772 Task times cpu: 0.1s wall: 0.1s 10773 10774 10775 NWChem Input Module 10776 ------------------- 10777 10778 10779 10780 NWChem DFT Module 10781 ----------------- 10782 10783 10784 10785 10786 Summary of "ao basis" -> "ao basis" (cartesian) 10787 ------------------------------------------------------------------------------ 10788 Tag Description Shells Functions and Types 10789 ---------------- ------------------------------ ------ --------------------- 10790 Ne user specified 6 15 3s2p1d 10791 10792 10793 Caching 1-el integrals 10794 10795 General Information 10796 ------------------- 10797 SCF calculation type: DFT 10798 Wavefunction type: closed shell. 10799 No. of atoms : 1 10800 No. of electrons : 10 10801 Alpha electrons : 5 10802 Beta electrons : 5 10803 Charge : 0 10804 Spin multiplicity: 1 10805 Use of symmetry is: off; symmetry adaption is: off 10806 Maximum number of iterations: 30 10807 AO basis - number of functions: 15 10808 number of shells: 6 10809 Convergence on energy requested: 1.00D-06 10810 Convergence on density requested: 1.00D-05 10811 Convergence on gradient requested: 5.00D-04 10812 10813 XC Information 10814 -------------- 10815 Slater Exchange Functional 1.000 local 10816 VWN V Correlation Functional 1.000 local 10817 10818 Grid Information 10819 ---------------- 10820 Grid used for XC integration: medium 10821 Radial quadrature: Mura-Knowles 10822 Angular quadrature: Lebedev. 10823 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 10824 --- ---------- --------- --------- --------- 10825 Ne 0.50 49 3.0 434 10826 Grid pruning is: on 10827 Number of quadrature shells: 49 10828 Spatial weights used: Erf1 10829 10830 Convergence Information 10831 ----------------------- 10832 Convergence aids based upon iterative change in 10833 total energy or number of iterations. 10834 Levelshifting, if invoked, occurs when the 10835 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 10836 DIIS, if invoked, will attempt to extrapolate 10837 using up to (NFOCK): 10 stored Fock matrices. 10838 10839 Damping( 0%) Levelshifting(0.5) DIIS 10840 --------------- ------------------- --------------- 10841 dE on: start ASAP start 10842 dE off: 2 iters 30 iters 30 iters 10843 10844 10845 Screening Tolerance Information 10846 ------------------------------- 10847 Density screening/tol_rho: 1.00D-10 10848 AO Gaussian exp screening on grid/accAOfunc: 14 10849 CD Gaussian exp screening on grid/accCDfunc: 20 10850 XC Gaussian exp screening on grid/accXCfunc: 20 10851 Schwarz screening/accCoul: 1.00D-08 10852 10853 ================================== 10854 === Current Density Functional === 10855 ================================== 10856 10857 1.00000000 VS98 Exchange (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) 10858 10859 Superposition of Atomic Density Guess 10860 ------------------------------------- 10861 10862 Sum of atomic energies: -128.50462544 10863 10864 Non-variational initial energy 10865 ------------------------------ 10866 10867 Total energy = -128.504625 10868 1-e energy = -182.542959 10869 2-e energy = 54.038334 10870 HOMO = -0.852610 10871 LUMO = 1.078259 10872 10873 Time after variat. SCF: 3.4 10874 Time prior to 1st pass: 3.4 10875 10876 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 10877 Record size in doubles = 12289 No. of grid_pts per rec = 3070 10878 Max. records in memory = 3 Max. recs in file = 253312716 10879 10880 10881 Memory utilization after 1st SCF pass: 10882 Heap Space remaining (MW): 13.07 13069003 10883 Stack Space remaining (MW): 13.11 13107024 10884 10885 convergence iter energy DeltaE RMS-Dens Diis-err time 10886 ---------------- ----- ----------------- --------- --------- --------- ------ 10887 d= 0,ls=0.0,diis 1 -128.5505254104 -1.29D+02 5.35D-03 1.89D-01 3.4 10888 d= 0,ls=0.0,diis 2 -128.5523880351 -1.86D-03 3.46D-04 1.11D-04 3.4 10889 d= 0,ls=0.0,diis 3 -128.5523877009 3.34D-07 1.94D-04 5.49D-05 3.4 10890 d= 0,ls=0.0,diis 4 -128.5523916369 -3.94D-06 8.26D-06 1.07D-07 3.4 10891 d= 0,ls=0.0,diis 5 -128.5523916447 -7.77D-09 2.23D-08 7.84D-13 3.4 10892 10893 10894 Total DFT energy = -128.552391644705 10895 One electron energy = -182.535258862149 10896 Coulomb energy = 66.084501713661 10897 Exchange-Corr. energy = -12.101634496216 10898 Nuclear repulsion energy = 0.000000000000 10899 10900 Numeric. integr. density = 9.999999401184 10901 10902 Total iterative time = 0.1s 10903 10904 10905 10906 DFT Final Molecular Orbital Analysis 10907 ------------------------------------ 10908 10909 Vector 1 Occ=2.000000D+00 E=-3.057243D+01 10910 MO Center= 5.3D-18, 5.8D-18, 3.8D-19, r^2= 9.6D-03 10911 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10912 ----- ------------ --------------- ----- ------------ --------------- 10913 1 0.998085 1 Ne s 10914 10915 Vector 2 Occ=2.000000D+00 E=-1.317437D+00 10916 MO Center= 5.0D-17, -5.0D-17, -2.0D-17, r^2= 2.8D-01 10917 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10918 ----- ------------ --------------- ----- ------------ --------------- 10919 2 0.563070 1 Ne s 3 0.523821 1 Ne s 10920 1 -0.260119 1 Ne s 10921 10922 Vector 3 Occ=2.000000D+00 E=-4.608682D-01 10923 MO Center= 4.3D-17, 1.7D-19, 6.8D-17, r^2= 3.5D-01 10924 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10925 ----- ------------ --------------- ----- ------------ --------------- 10926 6 0.751225 1 Ne pz 9 0.301758 1 Ne pz 10927 4 0.270014 1 Ne px 10928 10929 Vector 4 Occ=2.000000D+00 E=-4.608682D-01 10930 MO Center= -5.7D-17, 4.6D-17, 5.2D-17, r^2= 3.5D-01 10931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10932 ----- ------------ --------------- ----- ------------ --------------- 10933 5 0.564972 1 Ne py 4 -0.506872 1 Ne px 10934 6 0.278370 1 Ne pz 8 0.226943 1 Ne py 10935 7 -0.203605 1 Ne px 10936 10937 Vector 5 Occ=2.000000D+00 E=-4.608682D-01 10938 MO Center= 9.7D-17, 4.6D-17, -5.0D-17, r^2= 3.5D-01 10939 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10940 ----- ------------ --------------- ----- ------------ --------------- 10941 4 0.569013 1 Ne px 5 0.563961 1 Ne py 10942 7 0.228566 1 Ne px 8 0.226537 1 Ne py 10943 10944 Vector 6 Occ=0.000000D+00 E= 8.773353D-01 10945 MO Center= -3.4D-17, 2.7D-17, 2.1D-17, r^2= 1.1D+00 10946 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10947 ----- ------------ --------------- ----- ------------ --------------- 10948 9 0.772365 1 Ne pz 8 0.722622 1 Ne py 10949 6 -0.561210 1 Ne pz 5 -0.525066 1 Ne py 10950 7 0.206154 1 Ne px 10951 10952 Vector 7 Occ=0.000000D+00 E= 8.773353D-01 10953 MO Center= -4.4D-17, -6.2D-17, 3.3D-17, r^2= 1.1D+00 10954 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10955 ----- ------------ --------------- ----- ------------ --------------- 10956 7 0.742120 1 Ne px 8 -0.659515 1 Ne py 10957 4 -0.539234 1 Ne px 5 0.479212 1 Ne py 10958 9 0.418959 1 Ne pz 6 -0.304421 1 Ne pz 10959 10960 Vector 8 Occ=0.000000D+00 E= 8.773353D-01 10961 MO Center= -6.3D-16, -3.7D-16, 5.3D-16, r^2= 1.1D+00 10962 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10963 ----- ------------ --------------- ----- ------------ --------------- 10964 7 0.753649 1 Ne px 9 -0.623823 1 Ne pz 10965 4 -0.547611 1 Ne px 6 0.453277 1 Ne pz 10966 8 0.451760 1 Ne py 5 -0.328254 1 Ne py 10967 10968 Vector 9 Occ=0.000000D+00 E= 1.154258D+00 10969 MO Center= 5.1D-16, 3.6D-16, -3.0D-16, r^2= 9.1D-01 10970 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10971 ----- ------------ --------------- ----- ------------ --------------- 10972 3 2.582864 1 Ne s 2 -1.485413 1 Ne s 10973 10 -0.526313 1 Ne dxx 13 -0.526313 1 Ne dyy 10974 15 -0.526313 1 Ne dzz 10975 10976 Vector 10 Occ=0.000000D+00 E= 2.678042D+00 10977 MO Center= 1.0D-16, 7.1D-17, -3.4D-17, r^2= 4.1D-01 10978 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10979 ----- ------------ --------------- ----- ------------ --------------- 10980 12 -1.043093 1 Ne dxz 11 0.966379 1 Ne dxy 10981 14 -0.809769 1 Ne dyz 10 -0.288586 1 Ne dxx 10982 13 0.278920 1 Ne dyy 10983 10984 Vector 11 Occ=0.000000D+00 E= 2.678042D+00 10985 MO Center= 1.7D-17, 1.2D-16, -7.4D-17, r^2= 4.1D-01 10986 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10987 ----- ------------ --------------- ----- ------------ --------------- 10988 10 0.721364 1 Ne dxx 14 0.670961 1 Ne dyz 10989 11 0.655661 1 Ne dxy 12 -0.619977 1 Ne dxz 10990 13 -0.569518 1 Ne dyy 15 -0.151846 1 Ne dzz 10991 10992 Vector 12 Occ=0.000000D+00 E= 2.678042D+00 10993 MO Center= 9.3D-17, 7.3D-18, 3.7D-17, r^2= 4.1D-01 10994 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10995 ----- ------------ --------------- ----- ------------ --------------- 10996 14 1.151910 1 Ne dyz 11 0.854521 1 Ne dxy 10997 10 -0.527424 1 Ne dxx 12 0.328022 1 Ne dxz 10998 15 0.277594 1 Ne dzz 13 0.249830 1 Ne dyy 10999 11000 Vector 13 Occ=0.000000D+00 E= 2.678042D+00 11001 MO Center= 4.8D-17, -2.6D-18, -2.3D-17, r^2= 4.1D-01 11002 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11003 ----- ------------ --------------- ----- ------------ --------------- 11004 12 0.970640 1 Ne dxz 11 0.779706 1 Ne dxy 11005 15 -0.663323 1 Ne dzz 14 -0.359715 1 Ne dyz 11006 10 0.343179 1 Ne dxx 13 0.320143 1 Ne dyy 11007 11008 Vector 14 Occ=0.000000D+00 E= 2.678042D+00 11009 MO Center= 2.9D-17, 1.2D-17, 1.4D-16, r^2= 4.1D-01 11010 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11011 ----- ------------ --------------- ----- ------------ --------------- 11012 12 0.691264 1 Ne dxz 15 0.678081 1 Ne dzz 11013 14 -0.661660 1 Ne dyz 13 -0.657987 1 Ne dyy 11014 11 0.545959 1 Ne dxy 11015 11016 Vector 15 Occ=0.000000D+00 E= 4.909516D+00 11017 MO Center= 5.4D-18, -8.9D-18, -6.5D-18, r^2= 5.7D-01 11018 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11019 ----- ------------ --------------- ----- ------------ --------------- 11020 3 2.688886 1 Ne s 10 -1.423930 1 Ne dxx 11021 13 -1.423930 1 Ne dyy 15 -1.423930 1 Ne dzz 11022 1 -0.441672 1 Ne s 2 0.373148 1 Ne s 11023 11024 ----------------------- 11025 Performance information 11026 ----------------------- 11027 11028 Timer overhead = 3.00D-07 seconds/call 11029 11030 Nr. of calls CPU time (s) Wall time (s) GFlops 11031 --------------- ------------------- ------------------------------ ------------------- 11032Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 11033dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.22E-4 2.23E-4 4.45E-5 0.0 0.0 0.0 11034dft: gues 1 1 1 2.10E-2 2.20E-2 2.30E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 11035dft: xc 5 5 5 6.10E-2 6.22E-2 6.30E-2 6.54E-2 6.54E-2 6.54E-2 1.31E-2 0.0 0.0 0.0 11036dft:xcrho 35 42 50 1.00E-2 1.15E-2 1.30E-2 1.08E-2 1.12E-2 1.17E-2 2.33E-4 0.0 0.0 0.0 11037dft:tabcd 35 42 50 5.00E-3 6.50E-3 8.00E-3 7.61E-3 7.90E-3 8.17E-3 1.63E-4 0.0 0.0 0.0 11038dft:ebf 35 42 50 4.00E-3 5.50E-3 7.00E-3 6.00E-3 6.38E-3 6.83E-3 1.37E-4 0.0 0.0 0.0 11039dft:excf 35 42 50 5.00E-3 5.50E-3 7.00E-3 4.71E-3 4.89E-3 5.18E-3 1.04E-4 0.0 0.0 0.0 11040dft:diag 6 6 6 9.99E-4 9.99E-4 1.00E-3 2.97E-4 2.97E-4 2.97E-4 4.94E-5 0.0 0.0 0.0 11041dft:vcoul 5 5 5 0.0 0.0 0.0 3.39E-5 3.57E-5 3.70E-5 7.39E-6 0.0 0.0 0.0 11042dft:bld12 5 5 5 0.0 0.0 0.0 4.72E-4 4.73E-4 4.74E-4 9.48E-5 0.0 0.0 0.0 11043dft:diis 5 5 5 9.99E-4 9.99E-4 1.00E-3 1.69E-3 1.69E-3 1.69E-3 3.38E-4 0.0 0.0 0.0 11044dft:fockb 5 5 5 6.10E-2 6.22E-2 6.30E-2 6.58E-2 6.58E-2 6.58E-2 1.32E-2 0.0 0.0 0.0 11045dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.00E-3 1.04E-3 1.06E-3 2.57E-5 0.0 0.0 0.0 11046dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 2.54E-3 2.54E-3 2.54E-3 2.54E-3 0.0 0.0 0.0 11047dft:scf 1 1 1 9.00E-2 9.12E-2 9.30E-2 9.64E-2 9.64E-2 9.64E-2 9.64E-2 0.0 0.0 0.0 11048dft:total 1 1 1 9.90E-2 0.10 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 11049 11050 The average no. of pstat calls per process was 2.49D+02 11051 with a timing overhead of 7.47D-05s 11052 11053 11054 Task times cpu: 0.1s wall: 0.1s 11055 11056 11057 NWChem Input Module 11058 ------------------- 11059 11060 11061 11062 NWChem DFT Module 11063 ----------------- 11064 11065 11066 11067 11068 Summary of "ao basis" -> "ao basis" (cartesian) 11069 ------------------------------------------------------------------------------ 11070 Tag Description Shells Functions and Types 11071 ---------------- ------------------------------ ------ --------------------- 11072 Ne user specified 6 15 3s2p1d 11073 11074 11075 Caching 1-el integrals 11076 11077 General Information 11078 ------------------- 11079 SCF calculation type: DFT 11080 Wavefunction type: closed shell. 11081 No. of atoms : 1 11082 No. of electrons : 10 11083 Alpha electrons : 5 11084 Beta electrons : 5 11085 Charge : 0 11086 Spin multiplicity: 1 11087 Use of symmetry is: off; symmetry adaption is: off 11088 Maximum number of iterations: 30 11089 AO basis - number of functions: 15 11090 number of shells: 6 11091 Convergence on energy requested: 1.00D-06 11092 Convergence on density requested: 1.00D-05 11093 Convergence on gradient requested: 5.00D-04 11094 11095 XC Information 11096 -------------- 11097 Slater Exchange Functional 1.000 local 11098 VWN V Correlation Functional 1.000 local 11099 11100 Grid Information 11101 ---------------- 11102 Grid used for XC integration: medium 11103 Radial quadrature: Mura-Knowles 11104 Angular quadrature: Lebedev. 11105 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 11106 --- ---------- --------- --------- --------- 11107 Ne 0.50 49 3.0 434 11108 Grid pruning is: on 11109 Number of quadrature shells: 49 11110 Spatial weights used: Erf1 11111 11112 Convergence Information 11113 ----------------------- 11114 Convergence aids based upon iterative change in 11115 total energy or number of iterations. 11116 Levelshifting, if invoked, occurs when the 11117 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 11118 DIIS, if invoked, will attempt to extrapolate 11119 using up to (NFOCK): 10 stored Fock matrices. 11120 11121 Damping( 0%) Levelshifting(0.5) DIIS 11122 --------------- ------------------- --------------- 11123 dE on: start ASAP start 11124 dE off: 2 iters 30 iters 30 iters 11125 11126 11127 Screening Tolerance Information 11128 ------------------------------- 11129 Density screening/tol_rho: 1.00D-10 11130 AO Gaussian exp screening on grid/accAOfunc: 14 11131 CD Gaussian exp screening on grid/accCDfunc: 20 11132 XC Gaussian exp screening on grid/accXCfunc: 20 11133 Schwarz screening/accCoul: 1.00D-08 11134 11135 ================================== 11136 === Current Density Functional === 11137 ================================== 11138 11139 1.00000000 Hartree-Fock Exchange 11140 1.00000000 VWN1 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 11141 11142 Superposition of Atomic Density Guess 11143 ------------------------------------- 11144 11145 Sum of atomic energies: -128.50462544 11146 11147 Non-variational initial energy 11148 ------------------------------ 11149 11150 Total energy = -128.504625 11151 1-e energy = -182.542959 11152 2-e energy = 54.038334 11153 HOMO = -0.852610 11154 LUMO = 1.078259 11155 11156 Time after variat. SCF: 3.5 11157 Time prior to 1st pass: 3.5 11158 11159 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 11160 Record size in doubles = 12289 No. of grid_pts per rec = 3070 11161 Max. records in memory = 3 Max. recs in file = 253312716 11162 11163 11164 Memory utilization after 1st SCF pass: 11165 Heap Space remaining (MW): 13.07 13069003 11166 Stack Space remaining (MW): 13.11 13107024 11167 11168 convergence iter energy DeltaE RMS-Dens Diis-err time 11169 ---------------- ----- ----------------- --------- --------- --------- ------ 11170 d= 0,ls=0.0,diis 1 -129.2516711181 -1.29D+02 3.34D-03 6.77D-03 3.5 11171 d= 0,ls=0.0,diis 2 -129.2520791136 -4.08D-04 9.44D-04 1.60D-03 3.5 11172 d= 0,ls=0.0,diis 3 -129.2521850551 -1.06D-04 4.31D-05 1.44D-06 3.5 11173 d= 0,ls=0.0,diis 4 -129.2521851120 -5.69D-08 1.54D-06 4.13D-09 3.5 11174 11175 11176 Total DFT energy = -129.252185111953 11177 One electron energy = -182.747701715230 11178 Coulomb energy = 66.339467522043 11179 Exchange-Corr. energy = -12.843950918766 11180 Nuclear repulsion energy = 0.000000000000 11181 11182 Numeric. integr. density = 9.999999412484 11183 11184 Total iterative time = 0.0s 11185 11186 11187 11188 DFT Final Molecular Orbital Analysis 11189 ------------------------------------ 11190 11191 Vector 1 Occ=2.000000D+00 E=-3.281762D+01 11192 MO Center= -1.7D-18, -1.5D-20, 1.9D-18, r^2= 9.5D-03 11193 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11194 ----- ------------ --------------- ----- ------------ --------------- 11195 1 1.000425 1 Ne s 11196 11197 Vector 2 Occ=2.000000D+00 E=-1.992678D+00 11198 MO Center= 9.4D-17, -8.8D-19, 1.1D-16, r^2= 2.7D-01 11199 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11200 ----- ------------ --------------- ----- ------------ --------------- 11201 2 0.581727 1 Ne s 3 0.487697 1 Ne s 11202 1 -0.257322 1 Ne s 11203 11204 Vector 3 Occ=2.000000D+00 E=-9.121251D-01 11205 MO Center= 6.2D-17, 3.3D-17, -1.3D-16, r^2= 3.5D-01 11206 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11207 ----- ------------ --------------- ----- ------------ --------------- 11208 6 0.681885 1 Ne pz 4 -0.392635 1 Ne px 11209 9 0.270605 1 Ne pz 5 0.195040 1 Ne py 11210 7 -0.155817 1 Ne px 11211 11212 Vector 4 Occ=2.000000D+00 E=-9.121251D-01 11213 MO Center= 4.3D-18, 4.7D-17, 1.0D-17, r^2= 3.5D-01 11214 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11215 ----- ------------ --------------- ----- ------------ --------------- 11216 5 0.678148 1 Ne py 6 -0.350827 1 Ne pz 11217 4 -0.272409 1 Ne px 8 0.269122 1 Ne py 11218 11219 Vector 5 Occ=2.000000D+00 E=-9.121251D-01 11220 MO Center= -1.0D-16, -5.3D-17, -3.2D-17, r^2= 3.5D-01 11221 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11222 ----- ------------ --------------- ----- ------------ --------------- 11223 4 0.654829 1 Ne px 5 0.399056 1 Ne py 11224 6 0.262914 1 Ne pz 7 0.259868 1 Ne px 11225 8 0.158365 1 Ne py 11226 11227 Vector 6 Occ=0.000000D+00 E= 1.031589D+00 11228 MO Center= 2.6D-17, -5.6D-17, 7.5D-17, r^2= 1.1D+00 11229 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11230 ----- ------------ --------------- ----- ------------ --------------- 11231 9 -0.744975 1 Ne pz 8 0.740172 1 Ne py 11232 6 0.539275 1 Ne pz 5 -0.535798 1 Ne py 11233 7 -0.245663 1 Ne px 4 0.177831 1 Ne px 11234 11235 Vector 7 Occ=0.000000D+00 E= 1.031589D+00 11236 MO Center= -1.6D-16, 1.8D-16, 3.1D-16, r^2= 1.1D+00 11237 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11238 ----- ------------ --------------- ----- ------------ --------------- 11239 9 0.754915 1 Ne pz 8 0.599155 1 Ne py 11240 6 -0.546470 1 Ne pz 7 -0.484057 1 Ne px 11241 5 -0.433718 1 Ne py 4 0.350401 1 Ne px 11242 11243 Vector 8 Occ=0.000000D+00 E= 1.031589D+00 11244 MO Center= -2.3D-16, -1.7D-16, 4.8D-18, r^2= 1.1D+00 11245 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11246 ----- ------------ --------------- ----- ------------ --------------- 11247 7 0.931950 1 Ne px 4 -0.674623 1 Ne px 11248 8 0.506313 1 Ne py 5 -0.366511 1 Ne py 11249 9 0.195728 1 Ne pz 11250 11251 Vector 9 Occ=0.000000D+00 E= 1.287426D+00 11252 MO Center= 3.9D-16, -9.3D-17, -4.1D-16, r^2= 9.4D-01 11253 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11254 ----- ------------ --------------- ----- ------------ --------------- 11255 3 2.680101 1 Ne s 2 -1.464381 1 Ne s 11256 10 -0.574746 1 Ne dxx 13 -0.574746 1 Ne dyy 11257 15 -0.574746 1 Ne dzz 11258 11259 Vector 10 Occ=0.000000D+00 E= 2.969361D+00 11260 MO Center= -1.0D-17, 8.5D-17, -7.2D-18, r^2= 4.1D-01 11261 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11262 ----- ------------ --------------- ----- ------------ --------------- 11263 10 0.903630 1 Ne dxx 13 -0.811725 1 Ne dyy 11264 11265 Vector 11 Occ=0.000000D+00 E= 2.969361D+00 11266 MO Center= 7.1D-17, 4.4D-17, 8.7D-17, r^2= 4.1D-01 11267 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11268 ----- ------------ --------------- ----- ------------ --------------- 11269 14 1.402682 1 Ne dyz 11 0.752892 1 Ne dxy 11270 12 -0.644709 1 Ne dxz 11271 11272 Vector 12 Occ=0.000000D+00 E= 2.969361D+00 11273 MO Center= 6.3D-17, 3.7D-16, 1.6D-17, r^2= 4.1D-01 11274 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11275 ----- ------------ --------------- ----- ------------ --------------- 11276 11 1.518820 1 Ne dxy 14 -0.804609 1 Ne dyz 11277 11278 Vector 13 Occ=0.000000D+00 E= 2.969361D+00 11279 MO Center= 1.3D-16, 3.5D-17, -8.7D-17, r^2= 4.1D-01 11280 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11281 ----- ------------ --------------- ----- ------------ --------------- 11282 12 1.598366 1 Ne dxz 14 0.609575 1 Ne dyz 11283 11 0.252647 1 Ne dxy 11284 11285 Vector 14 Occ=0.000000D+00 E= 2.969361D+00 11286 MO Center= 5.8D-17, -2.3D-19, -1.8D-16, r^2= 4.1D-01 11287 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11288 ----- ------------ --------------- ----- ------------ --------------- 11289 15 0.983380 1 Ne dzz 13 -0.580765 1 Ne dyy 11290 10 -0.402614 1 Ne dxx 11 0.205988 1 Ne dxy 11291 11292 Vector 15 Occ=0.000000D+00 E= 5.290230D+00 11293 MO Center= 2.6D-17, -1.6D-17, 4.2D-18, r^2= 5.4D-01 11294 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11295 ----- ------------ --------------- ----- ------------ --------------- 11296 3 2.599002 1 Ne s 10 -1.405021 1 Ne dxx 11297 13 -1.405021 1 Ne dyy 15 -1.405021 1 Ne dzz 11298 1 -0.438181 1 Ne s 2 0.424258 1 Ne s 11299 11300 ----------------------- 11301 Performance information 11302 ----------------------- 11303 11304 Timer overhead = 2.00D-07 seconds/call 11305 11306 Nr. of calls CPU time (s) Wall time (s) GFlops 11307 --------------- ------------------- ------------------------------ ------------------- 11308Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 11309dft: 1-e 4 4 4 0.0 0.0 0.0 1.75E-4 1.76E-4 1.77E-4 4.43E-5 0.0 0.0 0.0 11310dft: gues 1 1 1 2.00E-2 2.12E-2 2.30E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 11311dft: xc 4 4 4 4.10E-2 4.25E-2 4.30E-2 4.27E-2 4.27E-2 4.27E-2 1.07E-2 0.0 0.0 0.0 11312dft:xcrho 24 34 40 1.00E-3 1.00E-3 1.00E-3 1.79E-3 1.85E-3 1.99E-3 4.97E-5 0.0 0.0 0.0 11313dft:tabcd 24 34 40 1.00E-3 2.50E-3 4.00E-3 1.28E-3 1.42E-3 1.73E-3 4.32E-5 0.0 0.0 0.0 11314dft:ebf 24 34 40 0.0 5.00E-4 1.00E-3 1.63E-3 1.69E-3 1.83E-3 4.58E-5 0.0 0.0 0.0 11315dft:excf 24 34 40 3.00E-3 4.50E-3 7.00E-3 3.23E-3 3.36E-3 3.68E-3 9.21E-5 0.0 0.0 0.0 11316dft:diag 5 5 5 0.0 0.0 0.0 2.40E-4 2.40E-4 2.40E-4 4.80E-5 0.0 0.0 0.0 11317dft:vcoul 4 4 4 0.0 0.0 0.0 2.84E-5 2.94E-5 3.03E-5 7.57E-6 0.0 0.0 0.0 11318dft:bld12 4 4 4 2.00E-3 2.00E-3 2.00E-3 3.79E-4 3.80E-4 3.80E-4 9.51E-5 0.0 0.0 0.0 11319dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 1.34E-3 1.34E-3 1.34E-3 3.36E-4 0.0 0.0 0.0 11320dft:fockb 4 4 4 4.10E-2 4.25E-2 4.30E-2 4.31E-2 4.31E-2 4.31E-2 1.08E-2 0.0 0.0 0.0 11321dft:dgemm 33 33 33 2.00E-3 2.00E-3 2.00E-3 7.97E-4 8.30E-4 8.43E-4 2.55E-5 0.0 0.0 0.0 11322dft:scfen 1 1 1 0.0 2.25E-3 3.00E-3 2.43E-3 2.43E-3 2.43E-3 2.43E-3 0.0 0.0 0.0 11323dft:scf 1 1 1 6.40E-2 6.90E-2 7.20E-2 7.25E-2 7.25E-2 7.25E-2 7.25E-2 0.0 0.0 0.0 11324dft:total 1 1 1 7.30E-2 8.02E-2 8.40E-2 8.55E-2 8.55E-2 8.55E-2 8.55E-2 0.0 0.0 0.0 11325 11326 The average no. of pstat calls per process was 2.02D+02 11327 with a timing overhead of 4.04D-05s 11328 11329 11330 Task times cpu: 0.1s wall: 0.1s 11331 11332 11333 NWChem Input Module 11334 ------------------- 11335 11336 11337 11338 NWChem DFT Module 11339 ----------------- 11340 11341 11342 11343 11344 Summary of "ao basis" -> "ao basis" (cartesian) 11345 ------------------------------------------------------------------------------ 11346 Tag Description Shells Functions and Types 11347 ---------------- ------------------------------ ------ --------------------- 11348 Ne user specified 6 15 3s2p1d 11349 11350 11351 Caching 1-el integrals 11352 11353 General Information 11354 ------------------- 11355 SCF calculation type: DFT 11356 Wavefunction type: closed shell. 11357 No. of atoms : 1 11358 No. of electrons : 10 11359 Alpha electrons : 5 11360 Beta electrons : 5 11361 Charge : 0 11362 Spin multiplicity: 1 11363 Use of symmetry is: off; symmetry adaption is: off 11364 Maximum number of iterations: 30 11365 AO basis - number of functions: 15 11366 number of shells: 6 11367 Convergence on energy requested: 1.00D-06 11368 Convergence on density requested: 1.00D-05 11369 Convergence on gradient requested: 5.00D-04 11370 11371 XC Information 11372 -------------- 11373 Slater Exchange Functional 1.000 local 11374 VWN V Correlation Functional 1.000 local 11375 11376 Grid Information 11377 ---------------- 11378 Grid used for XC integration: medium 11379 Radial quadrature: Mura-Knowles 11380 Angular quadrature: Lebedev. 11381 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 11382 --- ---------- --------- --------- --------- 11383 Ne 0.50 49 3.0 434 11384 Grid pruning is: on 11385 Number of quadrature shells: 49 11386 Spatial weights used: Erf1 11387 11388 Convergence Information 11389 ----------------------- 11390 Convergence aids based upon iterative change in 11391 total energy or number of iterations. 11392 Levelshifting, if invoked, occurs when the 11393 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 11394 DIIS, if invoked, will attempt to extrapolate 11395 using up to (NFOCK): 10 stored Fock matrices. 11396 11397 Damping( 0%) Levelshifting(0.5) DIIS 11398 --------------- ------------------- --------------- 11399 dE on: start ASAP start 11400 dE off: 2 iters 30 iters 30 iters 11401 11402 11403 Screening Tolerance Information 11404 ------------------------------- 11405 Density screening/tol_rho: 1.00D-10 11406 AO Gaussian exp screening on grid/accAOfunc: 14 11407 CD Gaussian exp screening on grid/accCDfunc: 20 11408 XC Gaussian exp screening on grid/accXCfunc: 20 11409 Schwarz screening/accCoul: 1.00D-08 11410 11411 ================================== 11412 === Current Density Functional === 11413 ================================== 11414 11415 1.00000000 Hartree-Fock Exchange 11416 1.00000000 VWN1RPA Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 11417 11418 Superposition of Atomic Density Guess 11419 ------------------------------------- 11420 11421 Sum of atomic energies: -128.50462544 11422 11423 Non-variational initial energy 11424 ------------------------------ 11425 11426 Total energy = -128.504625 11427 1-e energy = -182.542959 11428 2-e energy = 54.038334 11429 HOMO = -0.852610 11430 LUMO = 1.078259 11431 11432 Time after variat. SCF: 3.6 11433 Time prior to 1st pass: 3.6 11434 11435 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 11436 Record size in doubles = 12289 No. of grid_pts per rec = 3070 11437 Max. records in memory = 3 Max. recs in file = 253312716 11438 11439 11440 Memory utilization after 1st SCF pass: 11441 Heap Space remaining (MW): 13.07 13069003 11442 Stack Space remaining (MW): 13.11 13107024 11443 11444 convergence iter energy DeltaE RMS-Dens Diis-err time 11445 ---------------- ----- ----------------- --------- --------- --------- ------ 11446 d= 0,ls=0.0,diis 1 -129.4532163378 -1.29D+02 3.60D-03 7.83D-03 3.6 11447 d= 0,ls=0.0,diis 2 -129.4536928879 -4.77D-04 1.01D-03 1.87D-03 3.6 11448 d= 0,ls=0.0,diis 3 -129.4538158391 -1.23D-04 4.48D-05 1.81D-06 3.6 11449 d= 0,ls=0.0,diis 4 -129.4538159086 -6.95D-08 1.89D-06 5.08D-09 3.6 11450 11451 11452 Total DFT energy = -129.453815908642 11453 One electron energy = -182.763282376422 11454 Coulomb energy = 66.357484460593 11455 Exchange-Corr. energy = -13.048017992813 11456 Nuclear repulsion energy = 0.000000000000 11457 11458 Numeric. integr. density = 9.999999414193 11459 11460 Total iterative time = 0.0s 11461 11462 11463 11464 DFT Final Molecular Orbital Analysis 11465 ------------------------------------ 11466 11467 Vector 1 Occ=2.000000D+00 E=-3.283677D+01 11468 MO Center= -6.6D-18, -9.7D-18, 6.7D-18, r^2= 9.5D-03 11469 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11470 ----- ------------ --------------- ----- ------------ --------------- 11471 1 1.000425 1 Ne s 11472 11473 Vector 2 Occ=2.000000D+00 E=-2.011958D+00 11474 MO Center= 7.3D-17, -2.8D-17, -1.1D-17, r^2= 2.7D-01 11475 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11476 ----- ------------ --------------- ----- ------------ --------------- 11477 2 0.581937 1 Ne s 3 0.487238 1 Ne s 11478 1 -0.257312 1 Ne s 11479 11480 Vector 3 Occ=2.000000D+00 E=-9.312921D-01 11481 MO Center= -5.9D-17, 1.0D-16, -4.0D-17, r^2= 3.5D-01 11482 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11483 ----- ------------ --------------- ----- ------------ --------------- 11484 6 0.739236 1 Ne pz 5 -0.331707 1 Ne py 11485 9 0.292815 1 Ne pz 11486 11487 Vector 4 Occ=2.000000D+00 E=-9.312921D-01 11488 MO Center= -1.5D-18, -8.6D-17, -9.4D-17, r^2= 3.5D-01 11489 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11490 ----- ------------ --------------- ----- ------------ --------------- 11491 5 0.725156 1 Ne py 6 0.317016 1 Ne pz 11492 8 0.287237 1 Ne py 4 0.177118 1 Ne px 11493 11494 Vector 5 Occ=2.000000D+00 E=-9.312921D-01 11495 MO Center= -7.9D-17, 1.4D-17, 1.8D-18, r^2= 3.5D-01 11496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11497 ----- ------------ --------------- ----- ------------ --------------- 11498 4 0.790651 1 Ne px 7 0.313180 1 Ne px 11499 11500 Vector 6 Occ=0.000000D+00 E= 1.013865D+00 11501 MO Center= -1.2D-16, 1.1D-18, 1.9D-16, r^2= 1.1D+00 11502 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11503 ----- ------------ --------------- ----- ------------ --------------- 11504 9 0.982954 1 Ne pz 6 -0.711130 1 Ne pz 11505 7 -0.444120 1 Ne px 4 0.321304 1 Ne px 11506 11507 Vector 7 Occ=0.000000D+00 E= 1.013865D+00 11508 MO Center= 4.6D-16, -2.2D-16, 2.2D-16, r^2= 1.1D+00 11509 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11510 ----- ------------ --------------- ----- ------------ --------------- 11511 7 0.938452 1 Ne px 4 -0.678934 1 Ne px 11512 9 0.421584 1 Ne pz 8 -0.324144 1 Ne py 11513 6 -0.305000 1 Ne pz 5 0.234506 1 Ne py 11514 11515 Vector 8 Occ=0.000000D+00 E= 1.013865D+00 11516 MO Center= 6.6D-17, 1.7D-16, 1.9D-17, r^2= 1.1D+00 11517 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11518 ----- ------------ --------------- ----- ------------ --------------- 11519 8 1.028772 1 Ne py 5 -0.744277 1 Ne py 11520 7 0.292507 1 Ne px 4 -0.211618 1 Ne px 11521 11522 Vector 9 Occ=0.000000D+00 E= 1.269309D+00 11523 MO Center= -4.9D-16, 2.4D-17, -4.1D-16, r^2= 9.4D-01 11524 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11525 ----- ------------ --------------- ----- ------------ --------------- 11526 3 2.679793 1 Ne s 2 -1.464356 1 Ne s 11527 10 -0.574538 1 Ne dxx 13 -0.574538 1 Ne dyy 11528 15 -0.574538 1 Ne dzz 11529 11530 Vector 10 Occ=0.000000D+00 E= 2.950204D+00 11531 MO Center= -8.7D-17, 4.3D-17, -2.0D-16, r^2= 4.1D-01 11532 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11533 ----- ------------ --------------- ----- ------------ --------------- 11534 14 1.388399 1 Ne dyz 11 0.928241 1 Ne dxy 11535 12 -0.457066 1 Ne dxz 11536 11537 Vector 11 Occ=0.000000D+00 E= 2.950204D+00 11538 MO Center= 3.4D-17, 7.3D-17, -8.4D-17, r^2= 4.1D-01 11539 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11540 ----- ------------ --------------- ----- ------------ --------------- 11541 12 1.470281 1 Ne dxz 14 0.787930 1 Ne dyz 11542 11 -0.449937 1 Ne dxy 11543 11544 Vector 12 Occ=0.000000D+00 E= 2.950204D+00 11545 MO Center= 3.4D-17, 8.8D-17, 1.1D-16, r^2= 4.1D-01 11546 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11547 ----- ------------ --------------- ----- ------------ --------------- 11548 11 1.340985 1 Ne dxy 12 0.784431 1 Ne dxz 11549 14 -0.650593 1 Ne dyz 13 -0.218537 1 Ne dyy 11550 10 0.179768 1 Ne dxx 11551 11552 Vector 13 Occ=0.000000D+00 E= 2.950204D+00 11553 MO Center= 6.0D-17, 4.5D-17, -6.2D-18, r^2= 4.1D-01 11554 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11555 ----- ------------ --------------- ----- ------------ --------------- 11556 13 0.896329 1 Ne dyy 10 -0.771056 1 Ne dxx 11557 11 0.369210 1 Ne dxy 14 -0.163546 1 Ne dyz 11558 11559 Vector 14 Occ=0.000000D+00 E= 2.950204D+00 11560 MO Center= -8.1D-18, -1.6D-17, 1.3D-16, r^2= 4.1D-01 11561 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11562 ----- ------------ --------------- ----- ------------ --------------- 11563 15 0.989837 1 Ne dzz 10 -0.610518 1 Ne dxx 11564 13 -0.379320 1 Ne dyy 11565 11566 Vector 15 Occ=0.000000D+00 E= 5.271527D+00 11567 MO Center= 1.8D-17, -1.0D-17, -1.3D-18, r^2= 5.4D-01 11568 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11569 ----- ------------ --------------- ----- ------------ --------------- 11570 3 2.599406 1 Ne s 10 -1.405105 1 Ne dxx 11571 13 -1.405105 1 Ne dyy 15 -1.405105 1 Ne dzz 11572 1 -0.438186 1 Ne s 2 0.424057 1 Ne s 11573 11574 ----------------------- 11575 Performance information 11576 ----------------------- 11577 11578 Timer overhead = 4.00D-07 seconds/call 11579 11580 Nr. of calls CPU time (s) Wall time (s) GFlops 11581 --------------- ------------------- ------------------------------ ------------------- 11582Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 11583dft: 1-e 4 4 4 0.0 0.0 0.0 1.74E-4 1.76E-4 1.78E-4 4.45E-5 0.0 0.0 0.0 11584dft: gues 1 1 1 2.20E-2 2.22E-2 2.30E-2 2.33E-2 2.33E-2 2.33E-2 2.33E-2 0.0 0.0 0.0 11585dft: xc 4 4 4 3.80E-2 4.02E-2 4.20E-2 4.20E-2 4.20E-2 4.20E-2 1.05E-2 0.0 0.0 0.0 11586dft:xcrho 24 34 40 0.0 2.50E-4 1.00E-3 1.80E-3 1.84E-3 1.90E-3 4.75E-5 0.0 0.0 0.0 11587dft:tabcd 24 34 40 2.00E-3 3.00E-3 4.00E-3 1.26E-3 1.29E-3 1.34E-3 3.35E-5 0.0 0.0 0.0 11588dft:ebf 24 34 40 0.0 9.99E-4 2.00E-3 1.65E-3 1.70E-3 1.75E-3 4.37E-5 0.0 0.0 0.0 11589dft:excf 24 34 40 1.00E-3 2.75E-3 4.00E-3 3.04E-3 3.17E-3 3.26E-3 8.16E-5 0.0 0.0 0.0 11590dft:diag 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.41E-4 2.43E-4 2.45E-4 4.90E-5 0.0 0.0 0.0 11591dft:vcoul 4 4 4 0.0 0.0 0.0 2.77E-5 2.87E-5 2.98E-5 7.45E-6 0.0 0.0 0.0 11592dft:bld12 4 4 4 0.0 0.0 0.0 3.62E-4 3.62E-4 3.63E-4 9.07E-5 0.0 0.0 0.0 11593dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 1.34E-3 1.34E-3 1.34E-3 3.34E-4 0.0 0.0 0.0 11594dft:fockb 4 4 4 3.80E-2 4.02E-2 4.20E-2 4.24E-2 4.24E-2 4.24E-2 1.06E-2 0.0 0.0 0.0 11595dft:dgemm 33 33 33 1.00E-3 1.00E-3 1.00E-3 7.86E-4 8.19E-4 8.31E-4 2.52E-5 0.0 0.0 0.0 11596dft:scfen 1 1 1 0.0 1.50E-3 2.00E-3 2.36E-3 2.36E-3 2.36E-3 2.36E-3 0.0 0.0 0.0 11597dft:scf 1 1 1 6.50E-2 6.87E-2 7.10E-2 7.16E-2 7.16E-2 7.16E-2 7.16E-2 0.0 0.0 0.0 11598dft:total 1 1 1 7.50E-2 8.05E-2 8.30E-2 8.47E-2 8.47E-2 8.47E-2 8.47E-2 0.0 0.0 0.0 11599 11600 The average no. of pstat calls per process was 2.02D+02 11601 with a timing overhead of 8.08D-05s 11602 11603 11604 Task times cpu: 0.1s wall: 0.1s 11605 11606 11607 NWChem Input Module 11608 ------------------- 11609 11610 11611 11612 NWChem DFT Module 11613 ----------------- 11614 11615 11616 11617 11618 Summary of "ao basis" -> "ao basis" (cartesian) 11619 ------------------------------------------------------------------------------ 11620 Tag Description Shells Functions and Types 11621 ---------------- ------------------------------ ------ --------------------- 11622 Ne user specified 6 15 3s2p1d 11623 11624 11625 Caching 1-el integrals 11626 11627 General Information 11628 ------------------- 11629 SCF calculation type: DFT 11630 Wavefunction type: closed shell. 11631 No. of atoms : 1 11632 No. of electrons : 10 11633 Alpha electrons : 5 11634 Beta electrons : 5 11635 Charge : 0 11636 Spin multiplicity: 1 11637 Use of symmetry is: off; symmetry adaption is: off 11638 Maximum number of iterations: 30 11639 AO basis - number of functions: 15 11640 number of shells: 6 11641 Convergence on energy requested: 1.00D-06 11642 Convergence on density requested: 1.00D-05 11643 Convergence on gradient requested: 5.00D-04 11644 11645 XC Information 11646 -------------- 11647 Slater Exchange Functional 1.000 local 11648 VWN V Correlation Functional 1.000 local 11649 11650 Grid Information 11651 ---------------- 11652 Grid used for XC integration: medium 11653 Radial quadrature: Mura-Knowles 11654 Angular quadrature: Lebedev. 11655 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 11656 --- ---------- --------- --------- --------- 11657 Ne 0.50 49 3.0 434 11658 Grid pruning is: on 11659 Number of quadrature shells: 49 11660 Spatial weights used: Erf1 11661 11662 Convergence Information 11663 ----------------------- 11664 Convergence aids based upon iterative change in 11665 total energy or number of iterations. 11666 Levelshifting, if invoked, occurs when the 11667 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 11668 DIIS, if invoked, will attempt to extrapolate 11669 using up to (NFOCK): 10 stored Fock matrices. 11670 11671 Damping( 0%) Levelshifting(0.5) DIIS 11672 --------------- ------------------- --------------- 11673 dE on: start ASAP start 11674 dE off: 2 iters 30 iters 30 iters 11675 11676 11677 Screening Tolerance Information 11678 ------------------------------- 11679 Density screening/tol_rho: 1.00D-10 11680 AO Gaussian exp screening on grid/accAOfunc: 14 11681 CD Gaussian exp screening on grid/accCDfunc: 20 11682 XC Gaussian exp screening on grid/accXCfunc: 20 11683 Schwarz screening/accCoul: 1.00D-08 11684 11685 ================================== 11686 === Current Density Functional === 11687 ================================== 11688 11689 1.00000000 Hartree-Fock Exchange 11690 1.00000000 VWN2 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 11691 11692 Superposition of Atomic Density Guess 11693 ------------------------------------- 11694 11695 Sum of atomic energies: -128.50462544 11696 11697 Non-variational initial energy 11698 ------------------------------ 11699 11700 Total energy = -128.504625 11701 1-e energy = -182.542959 11702 2-e energy = 54.038334 11703 HOMO = -0.852610 11704 LUMO = 1.078259 11705 11706 Time after variat. SCF: 3.6 11707 Time prior to 1st pass: 3.6 11708 11709 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 11710 Record size in doubles = 12289 No. of grid_pts per rec = 3070 11711 Max. records in memory = 3 Max. recs in file = 253312716 11712 11713 11714 Memory utilization after 1st SCF pass: 11715 Heap Space remaining (MW): 13.07 13069003 11716 Stack Space remaining (MW): 13.11 13107024 11717 11718 convergence iter energy DeltaE RMS-Dens Diis-err time 11719 ---------------- ----- ----------------- --------- --------- --------- ------ 11720 d= 0,ls=0.0,diis 1 -129.2516711181 -1.29D+02 3.34D-03 6.77D-03 3.7 11721 d= 0,ls=0.0,diis 2 -129.2520791136 -4.08D-04 9.44D-04 1.60D-03 3.7 11722 d= 0,ls=0.0,diis 3 -129.2521850551 -1.06D-04 4.31D-05 1.44D-06 3.7 11723 d= 0,ls=0.0,diis 4 -129.2521851120 -5.69D-08 1.54D-06 4.13D-09 3.7 11724 11725 11726 Total DFT energy = -129.252185111953 11727 One electron energy = -182.747701715230 11728 Coulomb energy = 66.339467522042 11729 Exchange-Corr. energy = -12.843950918766 11730 Nuclear repulsion energy = 0.000000000000 11731 11732 Numeric. integr. density = 9.999999412484 11733 11734 Total iterative time = 0.0s 11735 11736 11737 11738 DFT Final Molecular Orbital Analysis 11739 ------------------------------------ 11740 11741 Vector 1 Occ=2.000000D+00 E=-3.281762D+01 11742 MO Center= -6.1D-18, 4.2D-19, -2.4D-18, r^2= 9.5D-03 11743 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11744 ----- ------------ --------------- ----- ------------ --------------- 11745 1 1.000425 1 Ne s 11746 11747 Vector 2 Occ=2.000000D+00 E=-1.992678D+00 11748 MO Center= 1.0D-16, -4.6D-17, 3.7D-17, r^2= 2.7D-01 11749 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11750 ----- ------------ --------------- ----- ------------ --------------- 11751 2 0.581727 1 Ne s 3 0.487697 1 Ne s 11752 1 -0.257322 1 Ne s 11753 11754 Vector 3 Occ=2.000000D+00 E=-9.121251D-01 11755 MO Center= 1.5D-16, 7.9D-17, -1.6D-17, r^2= 3.5D-01 11756 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11757 ----- ------------ --------------- ----- ------------ --------------- 11758 6 0.740413 1 Ne pz 9 0.293832 1 Ne pz 11759 4 -0.242606 1 Ne px 5 -0.223835 1 Ne py 11760 11761 Vector 4 Occ=2.000000D+00 E=-9.121251D-01 11762 MO Center= -7.5D-17, -2.8D-17, -4.5D-17, r^2= 3.5D-01 11763 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11764 ----- ------------ --------------- ----- ------------ --------------- 11765 4 0.695449 1 Ne px 6 0.311487 1 Ne pz 11766 5 0.276582 1 Ne py 7 0.275988 1 Ne px 11767 11768 Vector 5 Occ=2.000000D+00 E=-9.121251D-01 11769 MO Center= -8.7D-17, 3.8D-17, -4.5D-18, r^2= 3.5D-01 11770 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11771 ----- ------------ --------------- ----- ------------ --------------- 11772 5 0.728403 1 Ne py 4 -0.338620 1 Ne px 11773 8 0.289066 1 Ne py 11774 11775 Vector 6 Occ=0.000000D+00 E= 1.031589D+00 11776 MO Center= 7.2D-18, -6.7D-17, 4.1D-17, r^2= 1.1D+00 11777 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11778 ----- ------------ --------------- ----- ------------ --------------- 11779 8 0.783711 1 Ne py 7 0.588907 1 Ne px 11780 5 -0.567315 1 Ne py 9 -0.449644 1 Ne pz 11781 4 -0.426299 1 Ne px 6 0.325489 1 Ne pz 11782 11783 Vector 7 Occ=0.000000D+00 E= 1.031589D+00 11784 MO Center= -5.9D-17, -2.0D-16, -3.7D-16, r^2= 1.1D+00 11785 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11786 ----- ------------ --------------- ----- ------------ --------------- 11787 9 0.966743 1 Ne pz 6 -0.699809 1 Ne pz 11788 8 0.461921 1 Ne py 5 -0.334376 1 Ne py 11789 11790 Vector 8 Occ=0.000000D+00 E= 1.031589D+00 11791 MO Center= 1.4D-16, -1.1D-16, 9.5D-17, r^2= 1.1D+00 11792 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11793 ----- ------------ --------------- ----- ------------ --------------- 11794 7 0.895071 1 Ne px 4 -0.647926 1 Ne px 11795 8 -0.579327 1 Ne py 5 0.419365 1 Ne py 11796 9 0.162547 1 Ne pz 11797 11798 Vector 9 Occ=0.000000D+00 E= 1.287426D+00 11799 MO Center= 3.3D-17, 3.2D-16, 3.5D-16, r^2= 9.4D-01 11800 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11801 ----- ------------ --------------- ----- ------------ --------------- 11802 3 2.680101 1 Ne s 2 -1.464381 1 Ne s 11803 10 -0.574746 1 Ne dxx 13 -0.574746 1 Ne dyy 11804 15 -0.574746 1 Ne dzz 11805 11806 Vector 10 Occ=0.000000D+00 E= 2.969361D+00 11807 MO Center= -3.6D-17, 1.7D-16, -6.6D-17, r^2= 4.1D-01 11808 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11809 ----- ------------ --------------- ----- ------------ --------------- 11810 14 1.525329 1 Ne dyz 11 0.599386 1 Ne dxy 11811 13 -0.317090 1 Ne dyy 10 0.165375 1 Ne dxx 11812 15 0.151714 1 Ne dzz 11813 11814 Vector 11 Occ=0.000000D+00 E= 2.969361D+00 11815 MO Center= 6.9D-18, 1.8D-16, -7.4D-17, r^2= 4.1D-01 11816 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11817 ----- ------------ --------------- ----- ------------ --------------- 11818 12 1.317125 1 Ne dxz 11 -1.031205 1 Ne dxy 11819 14 0.389239 1 Ne dyz 11820 11821 Vector 12 Occ=0.000000D+00 E= 2.969361D+00 11822 MO Center= -1.3D-16, 8.9D-17, -3.8D-17, r^2= 4.1D-01 11823 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11824 ----- ------------ --------------- ----- ------------ --------------- 11825 13 -0.816854 1 Ne dyy 10 0.745934 1 Ne dxx 11826 14 -0.577313 1 Ne dyz 12 0.451505 1 Ne dxz 11827 11828 Vector 13 Occ=0.000000D+00 E= 2.969361D+00 11829 MO Center= 4.7D-18, -3.8D-17, 9.3D-17, r^2= 4.1D-01 11830 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11831 ----- ------------ --------------- ----- ------------ --------------- 11832 15 0.878506 1 Ne dzz 10 -0.642026 1 Ne dxx 11833 12 0.508902 1 Ne dxz 11 0.393942 1 Ne dxy 11834 14 -0.325641 1 Ne dyz 13 -0.236480 1 Ne dyy 11835 11836 Vector 14 Occ=0.000000D+00 E= 2.969361D+00 11837 MO Center= 2.4D-17, 1.1D-17, -9.3D-18, r^2= 4.1D-01 11838 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11839 ----- ------------ --------------- ----- ------------ --------------- 11840 11 1.190254 1 Ne dxy 12 0.888854 1 Ne dxz 11841 15 -0.440320 1 Ne dzz 13 0.399783 1 Ne dyy 11842 14 -0.287284 1 Ne dyz 11843 11844 Vector 15 Occ=0.000000D+00 E= 5.290230D+00 11845 MO Center= 1.6D-17, 3.1D-18, 8.7D-18, r^2= 5.4D-01 11846 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11847 ----- ------------ --------------- ----- ------------ --------------- 11848 3 2.599002 1 Ne s 10 -1.405021 1 Ne dxx 11849 13 -1.405021 1 Ne dyy 15 -1.405021 1 Ne dzz 11850 1 -0.438181 1 Ne s 2 0.424258 1 Ne s 11851 11852 ----------------------- 11853 Performance information 11854 ----------------------- 11855 11856 Timer overhead = 4.00D-07 seconds/call 11857 11858 Nr. of calls CPU time (s) Wall time (s) GFlops 11859 --------------- ------------------- ------------------------------ ------------------- 11860Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 11861dft: 1-e 4 4 4 0.0 0.0 0.0 1.75E-4 1.77E-4 1.78E-4 4.45E-5 0.0 0.0 0.0 11862dft: gues 1 1 1 2.20E-2 2.22E-2 2.30E-2 2.33E-2 2.33E-2 2.33E-2 2.33E-2 0.0 0.0 0.0 11863dft: xc 4 4 4 4.10E-2 4.12E-2 4.20E-2 4.22E-2 4.22E-2 4.22E-2 1.06E-2 0.0 0.0 0.0 11864dft:xcrho 32 34 36 1.00E-3 1.75E-3 3.00E-3 1.76E-3 1.85E-3 1.92E-3 5.35E-5 0.0 0.0 0.0 11865dft:tabcd 32 34 36 1.00E-3 1.25E-3 2.00E-3 1.24E-3 1.30E-3 1.37E-3 3.79E-5 0.0 0.0 0.0 11866dft:ebf 32 34 36 0.0 0.0 0.0 1.63E-3 1.72E-3 1.77E-3 4.92E-5 0.0 0.0 0.0 11867dft:excf 32 34 36 4.00E-3 5.00E-3 6.00E-3 3.19E-3 3.33E-3 3.44E-3 9.57E-5 0.0 0.0 0.0 11868dft:diag 5 5 5 0.0 0.0 0.0 2.38E-4 2.39E-4 2.39E-4 4.78E-5 0.0 0.0 0.0 11869dft:vcoul 4 4 4 0.0 0.0 0.0 2.69E-5 2.84E-5 2.98E-5 7.45E-6 0.0 0.0 0.0 11870dft:bld12 4 4 4 9.99E-4 1.00E-3 1.00E-3 3.70E-4 3.71E-4 3.71E-4 9.27E-5 0.0 0.0 0.0 11871dft:diis 4 4 4 9.99E-4 2.25E-3 3.00E-3 1.35E-3 1.35E-3 1.35E-3 3.37E-4 0.0 0.0 0.0 11872dft:fockb 4 4 4 4.10E-2 4.20E-2 4.30E-2 4.26E-2 4.26E-2 4.26E-2 1.06E-2 0.0 0.0 0.0 11873dft:dgemm 33 33 33 0.0 5.00E-4 1.00E-3 7.82E-4 8.15E-4 8.29E-4 2.51E-5 0.0 0.0 0.0 11874dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 2.43E-3 2.43E-3 2.43E-3 2.43E-3 0.0 0.0 0.0 11875dft:scf 1 1 1 6.80E-2 6.90E-2 7.10E-2 7.19E-2 7.19E-2 7.19E-2 7.19E-2 0.0 0.0 0.0 11876dft:total 1 1 1 7.90E-2 8.12E-2 8.30E-2 8.49E-2 8.49E-2 8.49E-2 8.49E-2 0.0 0.0 0.0 11877 11878 The average no. of pstat calls per process was 2.02D+02 11879 with a timing overhead of 8.08D-05s 11880 11881 11882 Task times cpu: 0.1s wall: 0.1s 11883 11884 11885 NWChem Input Module 11886 ------------------- 11887 11888 11889 11890 NWChem DFT Module 11891 ----------------- 11892 11893 11894 11895 11896 Summary of "ao basis" -> "ao basis" (cartesian) 11897 ------------------------------------------------------------------------------ 11898 Tag Description Shells Functions and Types 11899 ---------------- ------------------------------ ------ --------------------- 11900 Ne user specified 6 15 3s2p1d 11901 11902 11903 Caching 1-el integrals 11904 11905 General Information 11906 ------------------- 11907 SCF calculation type: DFT 11908 Wavefunction type: closed shell. 11909 No. of atoms : 1 11910 No. of electrons : 10 11911 Alpha electrons : 5 11912 Beta electrons : 5 11913 Charge : 0 11914 Spin multiplicity: 1 11915 Use of symmetry is: off; symmetry adaption is: off 11916 Maximum number of iterations: 30 11917 AO basis - number of functions: 15 11918 number of shells: 6 11919 Convergence on energy requested: 1.00D-06 11920 Convergence on density requested: 1.00D-05 11921 Convergence on gradient requested: 5.00D-04 11922 11923 XC Information 11924 -------------- 11925 Slater Exchange Functional 1.000 local 11926 VWN V Correlation Functional 1.000 local 11927 11928 Grid Information 11929 ---------------- 11930 Grid used for XC integration: medium 11931 Radial quadrature: Mura-Knowles 11932 Angular quadrature: Lebedev. 11933 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 11934 --- ---------- --------- --------- --------- 11935 Ne 0.50 49 3.0 434 11936 Grid pruning is: on 11937 Number of quadrature shells: 49 11938 Spatial weights used: Erf1 11939 11940 Convergence Information 11941 ----------------------- 11942 Convergence aids based upon iterative change in 11943 total energy or number of iterations. 11944 Levelshifting, if invoked, occurs when the 11945 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 11946 DIIS, if invoked, will attempt to extrapolate 11947 using up to (NFOCK): 10 stored Fock matrices. 11948 11949 Damping( 0%) Levelshifting(0.5) DIIS 11950 --------------- ------------------- --------------- 11951 dE on: start ASAP start 11952 dE off: 2 iters 30 iters 30 iters 11953 11954 11955 Screening Tolerance Information 11956 ------------------------------- 11957 Density screening/tol_rho: 1.00D-10 11958 AO Gaussian exp screening on grid/accAOfunc: 14 11959 CD Gaussian exp screening on grid/accCDfunc: 20 11960 XC Gaussian exp screening on grid/accXCfunc: 20 11961 Schwarz screening/accCoul: 1.00D-08 11962 11963 ================================== 11964 === Current Density Functional === 11965 ================================== 11966 11967 1.00000000 Hartree-Fock Exchange 11968 1.00000000 VWN3 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 11969 11970 Superposition of Atomic Density Guess 11971 ------------------------------------- 11972 11973 Sum of atomic energies: -128.50462544 11974 11975 Non-variational initial energy 11976 ------------------------------ 11977 11978 Total energy = -128.504625 11979 1-e energy = -182.542959 11980 2-e energy = 54.038334 11981 HOMO = -0.852610 11982 LUMO = 1.078259 11983 11984 Time after variat. SCF: 3.7 11985 Time prior to 1st pass: 3.7 11986 11987 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 11988 Record size in doubles = 12289 No. of grid_pts per rec = 3070 11989 Max. records in memory = 3 Max. recs in file = 253312716 11990 11991 11992 Memory utilization after 1st SCF pass: 11993 Heap Space remaining (MW): 13.07 13069003 11994 Stack Space remaining (MW): 13.11 13107024 11995 11996 convergence iter energy DeltaE RMS-Dens Diis-err time 11997 ---------------- ----- ----------------- --------- --------- --------- ------ 11998 d= 0,ls=0.0,diis 1 -129.2516711181 -1.29D+02 3.34D-03 6.77D-03 3.7 11999 d= 0,ls=0.0,diis 2 -129.2520791136 -4.08D-04 9.44D-04 1.60D-03 3.8 12000 d= 0,ls=0.0,diis 3 -129.2521850551 -1.06D-04 4.31D-05 1.44D-06 3.8 12001 d= 0,ls=0.0,diis 4 -129.2521851120 -5.69D-08 1.54D-06 4.13D-09 3.8 12002 12003 12004 Total DFT energy = -129.252185111953 12005 One electron energy = -182.747701715230 12006 Coulomb energy = 66.339467522042 12007 Exchange-Corr. energy = -12.843950918766 12008 Nuclear repulsion energy = 0.000000000000 12009 12010 Numeric. integr. density = 9.999999412484 12011 12012 Total iterative time = 0.0s 12013 12014 12015 12016 DFT Final Molecular Orbital Analysis 12017 ------------------------------------ 12018 12019 Vector 1 Occ=2.000000D+00 E=-3.281762D+01 12020 MO Center= -3.9D-18, -7.1D-18, 3.7D-18, r^2= 9.5D-03 12021 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12022 ----- ------------ --------------- ----- ------------ --------------- 12023 1 1.000425 1 Ne s 12024 12025 Vector 2 Occ=2.000000D+00 E=-1.992678D+00 12026 MO Center= 1.3D-16, 6.2D-17, -4.3D-17, r^2= 2.7D-01 12027 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12028 ----- ------------ --------------- ----- ------------ --------------- 12029 2 0.581727 1 Ne s 3 0.487697 1 Ne s 12030 1 -0.257322 1 Ne s 12031 12032 Vector 3 Occ=2.000000D+00 E=-9.121251D-01 12033 MO Center= -2.1D-18, -9.5D-17, 3.9D-17, r^2= 3.5D-01 12034 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12035 ----- ------------ --------------- ----- ------------ --------------- 12036 5 0.802384 1 Ne py 8 0.318425 1 Ne py 12037 12038 Vector 4 Occ=2.000000D+00 E=-9.121251D-01 12039 MO Center= -9.5D-18, 3.1D-17, -3.8D-17, r^2= 3.5D-01 12040 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12041 ----- ------------ --------------- ----- ------------ --------------- 12042 6 0.800203 1 Ne pz 9 0.317560 1 Ne pz 12043 12044 Vector 5 Occ=2.000000D+00 E=-9.121251D-01 12045 MO Center= -1.2D-16, 5.7D-17, -2.5D-17, r^2= 3.5D-01 12046 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12047 ----- ------------ --------------- ----- ------------ --------------- 12048 4 0.796938 1 Ne px 7 0.316264 1 Ne px 12049 12050 Vector 6 Occ=0.000000D+00 E= 1.031589D+00 12051 MO Center= -4.6D-18, 1.2D-16, 1.3D-17, r^2= 1.1D+00 12052 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12053 ----- ------------ --------------- ----- ------------ --------------- 12054 8 1.063930 1 Ne py 5 -0.770161 1 Ne py 12055 12056 Vector 7 Occ=0.000000D+00 E= 1.031589D+00 12057 MO Center= 1.6D-16, -1.7D-17, 7.8D-17, r^2= 1.1D+00 12058 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12059 ----- ------------ --------------- ----- ------------ --------------- 12060 7 0.935169 1 Ne px 4 -0.676953 1 Ne px 12061 9 0.537155 1 Ne pz 6 -0.388837 1 Ne pz 12062 12063 Vector 8 Occ=0.000000D+00 E= 1.031589D+00 12064 MO Center= -4.1D-17, 5.4D-18, 1.7D-17, r^2= 1.1D+00 12065 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12066 ----- ------------ --------------- ----- ------------ --------------- 12067 9 0.923496 1 Ne pz 6 -0.668503 1 Ne pz 12068 7 -0.528413 1 Ne px 4 0.382509 1 Ne px 12069 8 0.176435 1 Ne py 12070 12071 Vector 9 Occ=0.000000D+00 E= 1.287426D+00 12072 MO Center= -1.4D-16, -9.3D-17, -4.0D-17, r^2= 9.4D-01 12073 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12074 ----- ------------ --------------- ----- ------------ --------------- 12075 3 2.680101 1 Ne s 2 -1.464381 1 Ne s 12076 10 -0.574746 1 Ne dxx 13 -0.574746 1 Ne dyy 12077 15 -0.574746 1 Ne dzz 12078 12079 Vector 10 Occ=0.000000D+00 E= 2.969361D+00 12080 MO Center= -5.3D-17, 1.7D-17, -2.8D-17, r^2= 4.1D-01 12081 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12082 ----- ------------ --------------- ----- ------------ --------------- 12083 10 0.761297 1 Ne dxx 13 -0.635624 1 Ne dyy 12084 11 -0.604240 1 Ne dxy 14 -0.574058 1 Ne dyz 12085 12 0.553698 1 Ne dxz 12086 12087 Vector 11 Occ=0.000000D+00 E= 2.969361D+00 12088 MO Center= -1.5D-19, 4.7D-18, -4.2D-17, r^2= 4.1D-01 12089 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12090 ----- ------------ --------------- ----- ------------ --------------- 12091 14 1.067848 1 Ne dyz 11 0.771149 1 Ne dxy 12092 13 -0.556871 1 Ne dyy 12 -0.481921 1 Ne dxz 12093 10 0.438487 1 Ne dxx 12094 12095 Vector 12 Occ=0.000000D+00 E= 2.969361D+00 12096 MO Center= 4.6D-17, 4.8D-17, -7.2D-17, r^2= 4.1D-01 12097 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12098 ----- ------------ --------------- ----- ------------ --------------- 12099 12 1.148147 1 Ne dxz 14 1.048367 1 Ne dyz 12100 11 -0.584409 1 Ne dxy 15 0.256908 1 Ne dzz 12101 10 -0.232314 1 Ne dxx 12102 12103 Vector 13 Occ=0.000000D+00 E= 2.969361D+00 12104 MO Center= 3.9D-18, -2.5D-18, -7.9D-17, r^2= 4.1D-01 12105 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12106 ----- ------------ --------------- ----- ------------ --------------- 12107 15 0.788382 1 Ne dzz 11 0.713727 1 Ne dxy 12108 14 -0.651007 1 Ne dyz 12 0.442699 1 Ne dxz 12109 13 -0.433442 1 Ne dyy 10 -0.354940 1 Ne dxx 12110 12111 Vector 14 Occ=0.000000D+00 E= 2.969361D+00 12112 MO Center= -5.3D-17, 1.3D-17, 6.0D-17, r^2= 4.1D-01 12113 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12114 ----- ------------ --------------- ----- ------------ --------------- 12115 11 1.090543 1 Ne dxy 12 0.973112 1 Ne dxz 12116 15 -0.531642 1 Ne dzz 13 0.312089 1 Ne dyy 12117 10 0.219553 1 Ne dxx 12118 12119 Vector 15 Occ=0.000000D+00 E= 5.290230D+00 12120 MO Center= 8.1D-18, -5.4D-18, -8.6D-19, r^2= 5.4D-01 12121 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12122 ----- ------------ --------------- ----- ------------ --------------- 12123 3 2.599002 1 Ne s 10 -1.405021 1 Ne dxx 12124 13 -1.405021 1 Ne dyy 15 -1.405021 1 Ne dzz 12125 1 -0.438181 1 Ne s 2 0.424258 1 Ne s 12126 12127 ----------------------- 12128 Performance information 12129 ----------------------- 12130 12131 Timer overhead = 3.00D-07 seconds/call 12132 12133 Nr. of calls CPU time (s) Wall time (s) GFlops 12134 --------------- ------------------- ------------------------------ ------------------- 12135Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 12136dft: 1-e 4 4 4 0.0 0.0 0.0 1.75E-4 1.77E-4 1.79E-4 4.47E-5 0.0 0.0 0.0 12137dft: gues 1 1 1 2.20E-2 2.30E-2 2.40E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 12138dft: xc 4 4 4 4.00E-2 4.10E-2 4.20E-2 4.26E-2 4.26E-2 4.26E-2 1.06E-2 0.0 0.0 0.0 12139dft:xcrho 24 34 40 1.00E-3 1.00E-3 1.00E-3 1.81E-3 1.86E-3 1.93E-3 4.83E-5 0.0 0.0 0.0 12140dft:tabcd 24 34 40 0.0 2.00E-3 3.00E-3 1.27E-3 1.41E-3 1.74E-3 4.36E-5 0.0 0.0 0.0 12141dft:ebf 24 34 40 0.0 1.75E-3 3.00E-3 1.68E-3 1.71E-3 1.75E-3 4.39E-5 0.0 0.0 0.0 12142dft:excf 24 34 40 1.00E-3 2.25E-3 4.00E-3 3.19E-3 3.32E-3 3.48E-3 8.71E-5 0.0 0.0 0.0 12143dft:diag 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.40E-4 2.42E-4 2.43E-4 4.87E-5 0.0 0.0 0.0 12144dft:vcoul 4 4 4 0.0 0.0 0.0 2.77E-5 2.93E-5 3.15E-5 7.87E-6 0.0 0.0 0.0 12145dft:bld12 4 4 4 0.0 0.0 0.0 3.65E-4 3.66E-4 3.66E-4 9.16E-5 0.0 0.0 0.0 12146dft:diis 4 4 4 0.0 0.0 0.0 1.32E-3 1.32E-3 1.32E-3 3.31E-4 0.0 0.0 0.0 12147dft:fockb 4 4 4 4.00E-2 4.10E-2 4.20E-2 4.29E-2 4.29E-2 4.29E-2 1.07E-2 0.0 0.0 0.0 12148dft:dgemm 33 33 33 9.99E-4 1.00E-3 1.00E-3 7.93E-4 8.22E-4 8.32E-4 2.52E-5 0.0 0.0 0.0 12149dft:scfen 1 1 1 1.00E-3 1.50E-3 2.00E-3 2.41E-3 2.41E-3 2.41E-3 2.41E-3 0.0 0.0 0.0 12150dft:scf 1 1 1 6.80E-2 6.95E-2 7.10E-2 7.24E-2 7.24E-2 7.24E-2 7.24E-2 0.0 0.0 0.0 12151dft:total 1 1 1 8.00E-2 8.22E-2 8.50E-2 8.62E-2 8.62E-2 8.62E-2 8.62E-2 0.0 0.0 0.0 12152 12153 The average no. of pstat calls per process was 2.02D+02 12154 with a timing overhead of 6.06D-05s 12155 12156 12157 Task times cpu: 0.1s wall: 0.1s 12158 12159 12160 NWChem Input Module 12161 ------------------- 12162 12163 12164 12165 NWChem DFT Module 12166 ----------------- 12167 12168 12169 12170 12171 Summary of "ao basis" -> "ao basis" (cartesian) 12172 ------------------------------------------------------------------------------ 12173 Tag Description Shells Functions and Types 12174 ---------------- ------------------------------ ------ --------------------- 12175 Ne user specified 6 15 3s2p1d 12176 12177 12178 Caching 1-el integrals 12179 12180 General Information 12181 ------------------- 12182 SCF calculation type: DFT 12183 Wavefunction type: closed shell. 12184 No. of atoms : 1 12185 No. of electrons : 10 12186 Alpha electrons : 5 12187 Beta electrons : 5 12188 Charge : 0 12189 Spin multiplicity: 1 12190 Use of symmetry is: off; symmetry adaption is: off 12191 Maximum number of iterations: 30 12192 AO basis - number of functions: 15 12193 number of shells: 6 12194 Convergence on energy requested: 1.00D-06 12195 Convergence on density requested: 1.00D-05 12196 Convergence on gradient requested: 5.00D-04 12197 12198 XC Information 12199 -------------- 12200 Slater Exchange Functional 1.000 local 12201 VWN V Correlation Functional 1.000 local 12202 12203 Grid Information 12204 ---------------- 12205 Grid used for XC integration: medium 12206 Radial quadrature: Mura-Knowles 12207 Angular quadrature: Lebedev. 12208 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 12209 --- ---------- --------- --------- --------- 12210 Ne 0.50 49 3.0 434 12211 Grid pruning is: on 12212 Number of quadrature shells: 49 12213 Spatial weights used: Erf1 12214 12215 Convergence Information 12216 ----------------------- 12217 Convergence aids based upon iterative change in 12218 total energy or number of iterations. 12219 Levelshifting, if invoked, occurs when the 12220 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 12221 DIIS, if invoked, will attempt to extrapolate 12222 using up to (NFOCK): 10 stored Fock matrices. 12223 12224 Damping( 0%) Levelshifting(0.5) DIIS 12225 --------------- ------------------- --------------- 12226 dE on: start ASAP start 12227 dE off: 2 iters 30 iters 30 iters 12228 12229 12230 Screening Tolerance Information 12231 ------------------------------- 12232 Density screening/tol_rho: 1.00D-10 12233 AO Gaussian exp screening on grid/accAOfunc: 14 12234 CD Gaussian exp screening on grid/accCDfunc: 20 12235 XC Gaussian exp screening on grid/accXCfunc: 20 12236 Schwarz screening/accCoul: 1.00D-08 12237 12238 ================================== 12239 === Current Density Functional === 12240 ================================== 12241 12242 1.00000000 Hartree-Fock Exchange 12243 1.00000000 VWN4 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 12244 12245 Superposition of Atomic Density Guess 12246 ------------------------------------- 12247 12248 Sum of atomic energies: -128.50462544 12249 12250 Non-variational initial energy 12251 ------------------------------ 12252 12253 Total energy = -128.504625 12254 1-e energy = -182.542959 12255 2-e energy = 54.038334 12256 HOMO = -0.852610 12257 LUMO = 1.078259 12258 12259 Time after variat. SCF: 3.8 12260 Time prior to 1st pass: 3.8 12261 12262 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 12263 Record size in doubles = 12289 No. of grid_pts per rec = 3070 12264 Max. records in memory = 3 Max. recs in file = 253312716 12265 12266 12267 Memory utilization after 1st SCF pass: 12268 Heap Space remaining (MW): 13.07 13069003 12269 Stack Space remaining (MW): 13.11 13107024 12270 12271 convergence iter energy DeltaE RMS-Dens Diis-err time 12272 ---------------- ----- ----------------- --------- --------- --------- ------ 12273 d= 0,ls=0.0,diis 1 -129.2516711181 -1.29D+02 3.34D-03 6.77D-03 3.8 12274 d= 0,ls=0.0,diis 2 -129.2520791136 -4.08D-04 9.44D-04 1.60D-03 3.8 12275 d= 0,ls=0.0,diis 3 -129.2521850551 -1.06D-04 4.31D-05 1.44D-06 3.8 12276 d= 0,ls=0.0,diis 4 -129.2521851120 -5.69D-08 1.54D-06 4.13D-09 3.9 12277 12278 12279 Total DFT energy = -129.252185111953 12280 One electron energy = -182.747701715230 12281 Coulomb energy = 66.339467522043 12282 Exchange-Corr. energy = -12.843950918766 12283 Nuclear repulsion energy = 0.000000000000 12284 12285 Numeric. integr. density = 9.999999412484 12286 12287 Total iterative time = 0.0s 12288 12289 12290 12291 DFT Final Molecular Orbital Analysis 12292 ------------------------------------ 12293 12294 Vector 1 Occ=2.000000D+00 E=-3.281762D+01 12295 MO Center= -1.7D-18, -4.8D-18, -6.6D-19, r^2= 9.5D-03 12296 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12297 ----- ------------ --------------- ----- ------------ --------------- 12298 1 1.000425 1 Ne s 12299 12300 Vector 2 Occ=2.000000D+00 E=-1.992678D+00 12301 MO Center= 1.6D-17, 1.8D-17, 1.7D-17, r^2= 2.7D-01 12302 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12303 ----- ------------ --------------- ----- ------------ --------------- 12304 2 0.581727 1 Ne s 3 0.487697 1 Ne s 12305 1 -0.257322 1 Ne s 12306 12307 Vector 3 Occ=2.000000D+00 E=-9.121251D-01 12308 MO Center= 5.7D-17, -4.7D-17, -1.9D-17, r^2= 3.5D-01 12309 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12310 ----- ------------ --------------- ----- ------------ --------------- 12311 6 0.774221 1 Ne pz 9 0.307249 1 Ne pz 12312 5 -0.208319 1 Ne py 12313 12314 Vector 4 Occ=2.000000D+00 E=-9.121251D-01 12315 MO Center= 7.0D-17, 5.8D-17, -4.7D-17, r^2= 3.5D-01 12316 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12317 ----- ------------ --------------- ----- ------------ --------------- 12318 4 0.721646 1 Ne px 5 -0.313073 1 Ne py 12319 7 0.286384 1 Ne px 6 -0.195915 1 Ne pz 12320 12321 Vector 5 Occ=2.000000D+00 E=-9.121251D-01 12322 MO Center= 1.5D-17, -1.8D-17, 8.2D-18, r^2= 3.5D-01 12323 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12324 ----- ------------ --------------- ----- ------------ --------------- 12325 5 0.718164 1 Ne py 4 0.349346 1 Ne px 12326 8 0.285002 1 Ne py 12327 12328 Vector 6 Occ=0.000000D+00 E= 1.031589D+00 12329 MO Center= -1.4D-17, -1.5D-16, -8.2D-17, r^2= 1.1D+00 12330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12331 ----- ------------ --------------- ----- ------------ --------------- 12332 8 0.898891 1 Ne py 5 -0.650691 1 Ne py 12333 9 0.595386 1 Ne pz 6 -0.430990 1 Ne pz 12334 12335 Vector 7 Occ=0.000000D+00 E= 1.031589D+00 12336 MO Center= 6.1D-17, 2.6D-17, -1.1D-16, r^2= 1.1D+00 12337 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12338 ----- ------------ --------------- ----- ------------ --------------- 12339 9 0.899238 1 Ne pz 6 -0.650943 1 Ne pz 12340 8 -0.594782 1 Ne py 5 0.430552 1 Ne py 12341 12342 Vector 8 Occ=0.000000D+00 E= 1.031589D+00 12343 MO Center= -7.1D-17, -1.9D-17, 1.0D-17, r^2= 1.1D+00 12344 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12345 ----- ------------ --------------- ----- ------------ --------------- 12346 7 1.077818 1 Ne px 4 -0.780213 1 Ne px 12347 12348 Vector 9 Occ=0.000000D+00 E= 1.287426D+00 12349 MO Center= 9.5D-18, 7.3D-17, 2.5D-16, r^2= 9.4D-01 12350 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12351 ----- ------------ --------------- ----- ------------ --------------- 12352 3 2.680101 1 Ne s 2 -1.464381 1 Ne s 12353 10 -0.574746 1 Ne dxx 13 -0.574746 1 Ne dyy 12354 15 -0.574746 1 Ne dzz 12355 12356 Vector 10 Occ=0.000000D+00 E= 2.969361D+00 12357 MO Center= 1.9D-16, 1.2D-17, -3.1D-17, r^2= 4.1D-01 12358 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12359 ----- ------------ --------------- ----- ------------ --------------- 12360 14 1.181886 1 Ne dyz 11 0.849536 1 Ne dxy 12361 12 -0.808699 1 Ne dxz 13 -0.268843 1 Ne dyy 12362 10 0.185924 1 Ne dxx 12363 12364 Vector 11 Occ=0.000000D+00 E= 2.969361D+00 12365 MO Center= 1.6D-16, 1.5D-16, 1.5D-17, r^2= 4.1D-01 12366 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12367 ----- ------------ --------------- ----- ------------ --------------- 12368 13 -0.829950 1 Ne dyy 10 0.768519 1 Ne dxx 12369 14 -0.620993 1 Ne dyz 11 -0.155997 1 Ne dxy 12370 12 -0.153650 1 Ne dxz 12371 12372 Vector 12 Occ=0.000000D+00 E= 2.969361D+00 12373 MO Center= 4.2D-17, 5.2D-17, -3.4D-18, r^2= 4.1D-01 12374 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12375 ----- ------------ --------------- ----- ------------ --------------- 12376 14 1.094360 1 Ne dyz 11 -0.930676 1 Ne dxy 12377 12 0.870328 1 Ne dxz 13 -0.233736 1 Ne dyy 12378 10 0.177798 1 Ne dxx 12379 12380 Vector 13 Occ=0.000000D+00 E= 2.969361D+00 12381 MO Center= 1.1D-17, -7.6D-18, 1.4D-18, r^2= 4.1D-01 12382 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12383 ----- ------------ --------------- ----- ------------ --------------- 12384 12 1.232873 1 Ne dxz 11 1.166457 1 Ne dxy 12385 10 0.187657 1 Ne dxx 12386 12387 Vector 14 Occ=0.000000D+00 E= 2.969361D+00 12388 MO Center= 4.7D-17, 4.0D-18, -5.4D-17, r^2= 4.1D-01 12389 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12390 ----- ------------ --------------- ----- ------------ --------------- 12391 15 0.982243 1 Ne dzz 10 -0.554963 1 Ne dxx 12392 13 -0.427280 1 Ne dyy 12 0.212015 1 Ne dxz 12393 11 0.164848 1 Ne dxy 12394 12395 Vector 15 Occ=0.000000D+00 E= 5.290230D+00 12396 MO Center= 9.1D-18, -7.7D-19, 1.4D-17, r^2= 5.4D-01 12397 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12398 ----- ------------ --------------- ----- ------------ --------------- 12399 3 2.599002 1 Ne s 10 -1.405021 1 Ne dxx 12400 13 -1.405021 1 Ne dyy 15 -1.405021 1 Ne dzz 12401 1 -0.438181 1 Ne s 2 0.424258 1 Ne s 12402 12403 ----------------------- 12404 Performance information 12405 ----------------------- 12406 12407 Timer overhead = 5.00D-07 seconds/call 12408 12409 Nr. of calls CPU time (s) Wall time (s) GFlops 12410 --------------- ------------------- ------------------------------ ------------------- 12411Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 12412dft: 1-e 4 4 4 0.0 0.0 0.0 1.77E-4 1.78E-4 1.79E-4 4.48E-5 0.0 0.0 0.0 12413dft: gues 1 1 1 2.20E-2 2.27E-2 2.40E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 12414dft: xc 4 4 4 3.60E-2 3.97E-2 4.20E-2 4.27E-2 4.27E-2 4.27E-2 1.07E-2 0.0 0.0 0.0 12415dft:xcrho 24 34 40 1.00E-3 2.00E-3 3.00E-3 1.80E-3 1.85E-3 1.91E-3 4.76E-5 0.0 0.0 0.0 12416dft:tabcd 24 34 40 9.99E-4 1.50E-3 2.00E-3 1.27E-3 1.43E-3 1.83E-3 4.57E-5 0.0 0.0 0.0 12417dft:ebf 24 34 40 2.00E-3 3.00E-3 4.00E-3 1.65E-3 1.73E-3 1.86E-3 4.66E-5 0.0 0.0 0.0 12418dft:excf 24 34 40 0.0 1.50E-3 2.00E-3 3.19E-3 3.34E-3 3.48E-3 8.70E-5 0.0 0.0 0.0 12419dft:diag 5 5 5 0.0 0.0 0.0 2.38E-4 2.40E-4 2.41E-4 4.82E-5 0.0 0.0 0.0 12420dft:vcoul 4 4 4 0.0 0.0 0.0 2.96E-5 3.03E-5 3.15E-5 7.87E-6 0.0 0.0 0.0 12421dft:bld12 4 4 4 0.0 0.0 0.0 3.64E-4 3.65E-4 3.66E-4 9.15E-5 0.0 0.0 0.0 12422dft:diis 4 4 4 9.99E-4 1.00E-3 1.00E-3 1.33E-3 1.33E-3 1.33E-3 3.34E-4 0.0 0.0 0.0 12423dft:fockb 4 4 4 3.60E-2 3.97E-2 4.20E-2 4.30E-2 4.30E-2 4.30E-2 1.08E-2 0.0 0.0 0.0 12424dft:dgemm 33 33 33 1.00E-3 1.00E-3 1.00E-3 7.90E-4 8.21E-4 8.32E-4 2.52E-5 0.0 0.0 0.0 12425dft:scfen 1 1 1 1.00E-3 1.75E-3 2.00E-3 2.42E-3 2.42E-3 2.42E-3 2.42E-3 0.0 0.0 0.0 12426dft:scf 1 1 1 6.50E-2 6.82E-2 7.10E-2 7.25E-2 7.25E-2 7.25E-2 7.25E-2 0.0 0.0 0.0 12427dft:total 1 1 1 7.70E-2 8.02E-2 8.40E-2 8.56E-2 8.56E-2 8.56E-2 8.56E-2 0.0 0.0 0.0 12428 12429 The average no. of pstat calls per process was 2.02D+02 12430 with a timing overhead of 1.01D-04s 12431 12432 12433 Task times cpu: 0.1s wall: 0.1s 12434 12435 12436 NWChem Input Module 12437 ------------------- 12438 12439 12440 12441 NWChem DFT Module 12442 ----------------- 12443 12444 12445 12446 12447 Summary of "ao basis" -> "ao basis" (cartesian) 12448 ------------------------------------------------------------------------------ 12449 Tag Description Shells Functions and Types 12450 ---------------- ------------------------------ ------ --------------------- 12451 Ne user specified 6 15 3s2p1d 12452 12453 12454 Caching 1-el integrals 12455 12456 General Information 12457 ------------------- 12458 SCF calculation type: DFT 12459 Wavefunction type: closed shell. 12460 No. of atoms : 1 12461 No. of electrons : 10 12462 Alpha electrons : 5 12463 Beta electrons : 5 12464 Charge : 0 12465 Spin multiplicity: 1 12466 Use of symmetry is: off; symmetry adaption is: off 12467 Maximum number of iterations: 30 12468 AO basis - number of functions: 15 12469 number of shells: 6 12470 Convergence on energy requested: 1.00D-06 12471 Convergence on density requested: 1.00D-05 12472 Convergence on gradient requested: 5.00D-04 12473 12474 XC Information 12475 -------------- 12476 Slater Exchange Functional 1.000 local 12477 VWN V Correlation Functional 1.000 local 12478 12479 Grid Information 12480 ---------------- 12481 Grid used for XC integration: medium 12482 Radial quadrature: Mura-Knowles 12483 Angular quadrature: Lebedev. 12484 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 12485 --- ---------- --------- --------- --------- 12486 Ne 0.50 49 3.0 434 12487 Grid pruning is: on 12488 Number of quadrature shells: 49 12489 Spatial weights used: Erf1 12490 12491 Convergence Information 12492 ----------------------- 12493 Convergence aids based upon iterative change in 12494 total energy or number of iterations. 12495 Levelshifting, if invoked, occurs when the 12496 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 12497 DIIS, if invoked, will attempt to extrapolate 12498 using up to (NFOCK): 10 stored Fock matrices. 12499 12500 Damping( 0%) Levelshifting(0.5) DIIS 12501 --------------- ------------------- --------------- 12502 dE on: start ASAP start 12503 dE off: 2 iters 30 iters 30 iters 12504 12505 12506 Screening Tolerance Information 12507 ------------------------------- 12508 Density screening/tol_rho: 1.00D-10 12509 AO Gaussian exp screening on grid/accAOfunc: 14 12510 CD Gaussian exp screening on grid/accCDfunc: 20 12511 XC Gaussian exp screening on grid/accXCfunc: 20 12512 Schwarz screening/accCoul: 1.00D-08 12513 12514 ================================== 12515 === Current Density Functional === 12516 ================================== 12517 12518 1.00000000 Hartree-Fock Exchange 12519 1.00000000 VWN5 Correlation (SH Vosko, L Wilk, M Nusair, Can.J.Phys. 58, 1200 (1980) doi:10.1139/p80-159) 12520 12521 Superposition of Atomic Density Guess 12522 ------------------------------------- 12523 12524 Sum of atomic energies: -128.50462544 12525 12526 Non-variational initial energy 12527 ------------------------------ 12528 12529 Total energy = -128.504625 12530 1-e energy = -182.542959 12531 2-e energy = 54.038334 12532 HOMO = -0.852610 12533 LUMO = 1.078259 12534 12535 Time after variat. SCF: 3.9 12536 Time prior to 1st pass: 3.9 12537 12538 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 12539 Record size in doubles = 12289 No. of grid_pts per rec = 3070 12540 Max. records in memory = 3 Max. recs in file = 253312716 12541 12542 12543 Memory utilization after 1st SCF pass: 12544 Heap Space remaining (MW): 13.07 13069003 12545 Stack Space remaining (MW): 13.11 13107024 12546 12547 convergence iter energy DeltaE RMS-Dens Diis-err time 12548 ---------------- ----- ----------------- --------- --------- --------- ------ 12549 d= 0,ls=0.0,diis 1 -129.2516711181 -1.29D+02 3.34D-03 6.77D-03 3.9 12550 d= 0,ls=0.0,diis 2 -129.2520791136 -4.08D-04 9.44D-04 1.60D-03 3.9 12551 d= 0,ls=0.0,diis 3 -129.2521850551 -1.06D-04 4.31D-05 1.44D-06 3.9 12552 d= 0,ls=0.0,diis 4 -129.2521851120 -5.69D-08 1.54D-06 4.13D-09 3.9 12553 12554 12555 Total DFT energy = -129.252185111953 12556 One electron energy = -182.747701715230 12557 Coulomb energy = 66.339467522043 12558 Exchange-Corr. energy = -12.843950918766 12559 Nuclear repulsion energy = 0.000000000000 12560 12561 Numeric. integr. density = 9.999999412484 12562 12563 Total iterative time = 0.0s 12564 12565 12566 12567 DFT Final Molecular Orbital Analysis 12568 ------------------------------------ 12569 12570 Vector 1 Occ=2.000000D+00 E=-3.281762D+01 12571 MO Center= -6.1D-18, -4.2D-18, 3.6D-18, r^2= 9.5D-03 12572 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12573 ----- ------------ --------------- ----- ------------ --------------- 12574 1 1.000425 1 Ne s 12575 12576 Vector 2 Occ=2.000000D+00 E=-1.992678D+00 12577 MO Center= 1.6D-16, -3.7D-17, 2.6D-17, r^2= 2.7D-01 12578 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12579 ----- ------------ --------------- ----- ------------ --------------- 12580 2 0.581727 1 Ne s 3 0.487697 1 Ne s 12581 1 -0.257322 1 Ne s 12582 12583 Vector 3 Occ=2.000000D+00 E=-9.121251D-01 12584 MO Center= -4.4D-17, -6.3D-17, -3.0D-17, r^2= 3.5D-01 12585 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12586 ----- ------------ --------------- ----- ------------ --------------- 12587 4 0.489450 1 Ne px 6 0.489224 1 Ne pz 12588 5 0.422219 1 Ne py 7 0.194238 1 Ne px 12589 9 0.194148 1 Ne pz 8 0.167557 1 Ne py 12590 12591 Vector 4 Occ=2.000000D+00 E=-9.121251D-01 12592 MO Center= -5.4D-17, 3.4D-17, -2.4D-17, r^2= 3.5D-01 12593 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12594 ----- ------------ --------------- ----- ------------ --------------- 12595 6 0.598290 1 Ne pz 5 -0.528146 1 Ne py 12596 9 0.237430 1 Ne pz 8 -0.209594 1 Ne py 12597 12598 Vector 5 Occ=2.000000D+00 E=-9.121251D-01 12599 MO Center= -5.1D-17, 8.6D-17, 2.0D-17, r^2= 3.5D-01 12600 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12601 ----- ------------ --------------- ----- ------------ --------------- 12602 4 0.630339 1 Ne px 5 -0.447173 1 Ne py 12603 7 0.250149 1 Ne px 6 -0.244704 1 Ne pz 12604 8 -0.177460 1 Ne py 12605 12606 Vector 6 Occ=0.000000D+00 E= 1.031589D+00 12607 MO Center= 5.4D-17, -7.2D-17, 2.8D-17, r^2= 1.1D+00 12608 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12609 ----- ------------ --------------- ----- ------------ --------------- 12610 7 1.014132 1 Ne px 4 -0.734112 1 Ne px 12611 9 -0.281541 1 Ne pz 8 -0.235510 1 Ne py 12612 6 0.203803 1 Ne pz 5 0.170482 1 Ne py 12613 12614 Vector 7 Occ=0.000000D+00 E= 1.031589D+00 12615 MO Center= 9.8D-18, 1.2D-18, 4.3D-18, r^2= 1.1D+00 12616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12617 ----- ------------ --------------- ----- ------------ --------------- 12618 8 1.011542 1 Ne py 5 -0.732238 1 Ne py 12619 7 0.297787 1 Ne px 9 0.226492 1 Ne pz 12620 4 -0.215563 1 Ne px 6 -0.163954 1 Ne pz 12621 12622 Vector 8 Occ=0.000000D+00 E= 1.031589D+00 12623 MO Center= 2.8D-17, -7.6D-17, 1.7D-16, r^2= 1.1D+00 12624 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12625 ----- ------------ --------------- ----- ------------ --------------- 12626 9 1.016184 1 Ne pz 6 -0.735598 1 Ne pz 12627 8 -0.290707 1 Ne py 7 0.214600 1 Ne px 12628 5 0.210438 1 Ne py 4 -0.155346 1 Ne px 12629 12630 Vector 9 Occ=0.000000D+00 E= 1.287426D+00 12631 MO Center= -8.2D-17, 7.5D-17, -1.8D-16, r^2= 9.4D-01 12632 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12633 ----- ------------ --------------- ----- ------------ --------------- 12634 3 2.680101 1 Ne s 2 -1.464381 1 Ne s 12635 10 -0.574746 1 Ne dxx 13 -0.574746 1 Ne dyy 12636 15 -0.574746 1 Ne dzz 12637 12638 Vector 10 Occ=0.000000D+00 E= 2.969361D+00 12639 MO Center= -1.6D-16, 7.0D-17, -1.6D-16, r^2= 4.1D-01 12640 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12641 ----- ------------ --------------- ----- ------------ --------------- 12642 12 1.493719 1 Ne dxz 11 -0.793280 1 Ne dxy 12643 14 -0.346605 1 Ne dyz 12644 12645 Vector 11 Occ=0.000000D+00 E= 2.969361D+00 12646 MO Center= 3.1D-17, 5.5D-17, -4.6D-17, r^2= 4.1D-01 12647 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12648 ----- ------------ --------------- ----- ------------ --------------- 12649 14 1.531747 1 Ne dyz 12 0.483123 1 Ne dxz 12650 13 -0.330449 1 Ne dyy 10 0.259385 1 Ne dxx 12651 11 0.239351 1 Ne dxy 12652 12653 Vector 12 Occ=0.000000D+00 E= 2.969361D+00 12654 MO Center= 5.6D-18, 4.8D-17, 1.7D-17, r^2= 4.1D-01 12655 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12656 ----- ------------ --------------- ----- ------------ --------------- 12657 13 -0.831527 1 Ne dyy 10 0.791824 1 Ne dxx 12658 14 -0.537092 1 Ne dyz 12 -0.224731 1 Ne dxz 12659 12660 Vector 13 Occ=0.000000D+00 E= 2.969361D+00 12661 MO Center= -9.2D-17, 1.8D-17, 4.7D-17, r^2= 4.1D-01 12662 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12663 ----- ------------ --------------- ----- ------------ --------------- 12664 11 1.503577 1 Ne dxy 12 0.694863 1 Ne dxz 12665 14 -0.488239 1 Ne dyz 12666 12667 Vector 14 Occ=0.000000D+00 E= 2.969361D+00 12668 MO Center= 9.1D-18, 6.6D-17, -2.6D-17, r^2= 4.1D-01 12669 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12670 ----- ------------ --------------- ----- ------------ --------------- 12671 15 0.991216 1 Ne dzz 10 -0.550389 1 Ne dxx 12672 13 -0.440826 1 Ne dyy 11 -0.177885 1 Ne dxy 12673 12674 Vector 15 Occ=0.000000D+00 E= 5.290230D+00 12675 MO Center= 1.7D-17, -1.2D-17, 6.4D-19, r^2= 5.4D-01 12676 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12677 ----- ------------ --------------- ----- ------------ --------------- 12678 3 2.599002 1 Ne s 10 -1.405021 1 Ne dxx 12679 13 -1.405021 1 Ne dyy 15 -1.405021 1 Ne dzz 12680 1 -0.438181 1 Ne s 2 0.424258 1 Ne s 12681 12682 ----------------------- 12683 Performance information 12684 ----------------------- 12685 12686 Timer overhead = 3.00D-07 seconds/call 12687 12688 Nr. of calls CPU time (s) Wall time (s) GFlops 12689 --------------- ------------------- ------------------------------ ------------------- 12690Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 12691dft: 1-e 4 4 4 0.0 0.0 0.0 1.75E-4 1.76E-4 1.77E-4 4.42E-5 0.0 0.0 0.0 12692dft: gues 1 1 1 2.20E-2 2.22E-2 2.30E-2 2.33E-2 2.33E-2 2.33E-2 2.33E-2 0.0 0.0 0.0 12693dft: xc 4 4 4 3.90E-2 4.02E-2 4.20E-2 4.26E-2 4.26E-2 4.26E-2 1.06E-2 0.0 0.0 0.0 12694dft:xcrho 24 34 40 0.0 1.25E-3 2.00E-3 1.78E-3 1.86E-3 2.04E-3 5.11E-5 0.0 0.0 0.0 12695dft:tabcd 24 34 40 0.0 1.50E-3 3.00E-3 1.25E-3 1.35E-3 1.51E-3 3.78E-5 0.0 0.0 0.0 12696dft:ebf 24 34 40 2.00E-3 3.25E-3 5.00E-3 1.62E-3 1.70E-3 1.86E-3 4.65E-5 0.0 0.0 0.0 12697dft:excf 24 34 40 9.99E-4 1.50E-3 3.00E-3 3.20E-3 3.33E-3 3.65E-3 9.13E-5 0.0 0.0 0.0 12698dft:diag 5 5 5 0.0 0.0 0.0 2.38E-4 2.38E-4 2.39E-4 4.78E-5 0.0 0.0 0.0 12699dft:vcoul 4 4 4 0.0 0.0 0.0 2.91E-5 2.96E-5 3.00E-5 7.51E-6 0.0 0.0 0.0 12700dft:bld12 4 4 4 0.0 0.0 0.0 3.61E-4 3.61E-4 3.61E-4 9.03E-5 0.0 0.0 0.0 12701dft:diis 4 4 4 0.0 0.0 0.0 1.32E-3 1.32E-3 1.32E-3 3.30E-4 0.0 0.0 0.0 12702dft:fockb 4 4 4 3.90E-2 4.02E-2 4.20E-2 4.29E-2 4.29E-2 4.29E-2 1.07E-2 0.0 0.0 0.0 12703dft:dgemm 33 33 33 1.00E-3 1.00E-3 1.00E-3 7.88E-4 8.15E-4 8.25E-4 2.50E-5 0.0 0.0 0.0 12704dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.48E-3 2.48E-3 2.48E-3 2.48E-3 0.0 0.0 0.0 12705dft:scf 1 1 1 6.60E-2 6.85E-2 7.10E-2 7.23E-2 7.23E-2 7.23E-2 7.23E-2 0.0 0.0 0.0 12706dft:total 1 1 1 7.80E-2 8.02E-2 8.40E-2 8.53E-2 8.53E-2 8.53E-2 8.53E-2 0.0 0.0 0.0 12707 12708 The average no. of pstat calls per process was 2.02D+02 12709 with a timing overhead of 6.06D-05s 12710 12711 12712 Task times cpu: 0.1s wall: 0.1s 12713 12714 12715 NWChem Input Module 12716 ------------------- 12717 12718 12719 12720 NWChem DFT Module 12721 ----------------- 12722 12723 12724 12725 12726 Summary of "ao basis" -> "ao basis" (cartesian) 12727 ------------------------------------------------------------------------------ 12728 Tag Description Shells Functions and Types 12729 ---------------- ------------------------------ ------ --------------------- 12730 Ne user specified 6 15 3s2p1d 12731 12732 12733 Caching 1-el integrals 12734 12735 General Information 12736 ------------------- 12737 SCF calculation type: DFT 12738 Wavefunction type: closed shell. 12739 No. of atoms : 1 12740 No. of electrons : 10 12741 Alpha electrons : 5 12742 Beta electrons : 5 12743 Charge : 0 12744 Spin multiplicity: 1 12745 Use of symmetry is: off; symmetry adaption is: off 12746 Maximum number of iterations: 30 12747 AO basis - number of functions: 15 12748 number of shells: 6 12749 Convergence on energy requested: 1.00D-06 12750 Convergence on density requested: 1.00D-05 12751 Convergence on gradient requested: 5.00D-04 12752 12753 XC Information 12754 -------------- 12755 Slater Exchange Functional 1.000 local 12756 VWN V Correlation Functional 1.000 local 12757 12758 Grid Information 12759 ---------------- 12760 Grid used for XC integration: medium 12761 Radial quadrature: Mura-Knowles 12762 Angular quadrature: Lebedev. 12763 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 12764 --- ---------- --------- --------- --------- 12765 Ne 0.50 49 3.0 434 12766 Grid pruning is: on 12767 Number of quadrature shells: 49 12768 Spatial weights used: Erf1 12769 12770 Convergence Information 12771 ----------------------- 12772 Convergence aids based upon iterative change in 12773 total energy or number of iterations. 12774 Levelshifting, if invoked, occurs when the 12775 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 12776 DIIS, if invoked, will attempt to extrapolate 12777 using up to (NFOCK): 10 stored Fock matrices. 12778 12779 Damping( 0%) Levelshifting(0.5) DIIS 12780 --------------- ------------------- --------------- 12781 dE on: start ASAP start 12782 dE off: 2 iters 30 iters 30 iters 12783 12784 12785 Screening Tolerance Information 12786 ------------------------------- 12787 Density screening/tol_rho: 1.00D-10 12788 AO Gaussian exp screening on grid/accAOfunc: 14 12789 CD Gaussian exp screening on grid/accCDfunc: 20 12790 XC Gaussian exp screening on grid/accXCfunc: 20 12791 Schwarz screening/accCoul: 1.00D-08 12792 12793 ================================== 12794 === Current Density Functional === 12795 ================================== 12796 12797 1.00000000 Hartree-Fock Exchange 12798 1.00000000 PW91 LDA Correlation (JP Perdew, Y Wang, Phys.Rev.B 45, 13244 (1992) doi:10.1103/PhysRevB.45.13244) 12799 12800 Superposition of Atomic Density Guess 12801 ------------------------------------- 12802 12803 Sum of atomic energies: -128.50462544 12804 12805 Non-variational initial energy 12806 ------------------------------ 12807 12808 Total energy = -128.504625 12809 1-e energy = -182.542959 12810 2-e energy = 54.038334 12811 HOMO = -0.852610 12812 LUMO = 1.078259 12813 12814 Time after variat. SCF: 4.0 12815 Time prior to 1st pass: 4.0 12816 12817 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 12818 Record size in doubles = 12289 No. of grid_pts per rec = 3070 12819 Max. records in memory = 3 Max. recs in file = 253312716 12820 12821 12822 Memory utilization after 1st SCF pass: 12823 Heap Space remaining (MW): 13.07 13069003 12824 Stack Space remaining (MW): 13.11 13107024 12825 12826 convergence iter energy DeltaE RMS-Dens Diis-err time 12827 ---------------- ----- ----------------- --------- --------- --------- ------ 12828 d= 0,ls=0.0,diis 1 -129.2480843436 -1.29D+02 3.31D-03 6.64D-03 4.0 12829 d= 0,ls=0.0,diis 2 -129.2484835229 -3.99D-04 9.35D-04 1.57D-03 4.0 12830 d= 0,ls=0.0,diis 3 -129.2485872561 -1.04D-04 4.28D-05 1.40D-06 4.0 12831 d= 0,ls=0.0,diis 4 -129.2485873114 -5.54D-08 1.50D-06 4.09D-09 4.0 12832 12833 12834 Total DFT energy = -129.248587311420 12835 One electron energy = -182.745614584744 12836 Coulomb energy = 66.337056541689 12837 Exchange-Corr. energy = -12.840029268365 12838 Nuclear repulsion energy = 0.000000000000 12839 12840 Numeric. integr. density = 9.999999412257 12841 12842 Total iterative time = 0.0s 12843 12844 12845 12846 DFT Final Molecular Orbital Analysis 12847 ------------------------------------ 12848 12849 Vector 1 Occ=2.000000D+00 E=-3.281754D+01 12850 MO Center= -3.1D-18, 6.2D-18, -6.7D-20, r^2= 9.5D-03 12851 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12852 ----- ------------ --------------- ----- ------------ --------------- 12853 1 1.000425 1 Ne s 12854 12855 Vector 2 Occ=2.000000D+00 E=-1.992419D+00 12856 MO Center= 9.1D-17, -1.5D-16, -2.3D-18, r^2= 2.7D-01 12857 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12858 ----- ------------ --------------- ----- ------------ --------------- 12859 2 0.581694 1 Ne s 3 0.487772 1 Ne s 12860 1 -0.257323 1 Ne s 12861 12862 Vector 3 Occ=2.000000D+00 E=-9.118805D-01 12863 MO Center= -8.1D-17, 9.8D-17, 1.3D-17, r^2= 3.5D-01 12864 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12865 ----- ------------ --------------- ----- ------------ --------------- 12866 5 -0.577070 1 Ne py 4 0.569114 1 Ne px 12867 8 -0.229067 1 Ne py 7 0.225909 1 Ne px 12868 12869 Vector 4 Occ=2.000000D+00 E=-9.118805D-01 12870 MO Center= -1.7D-18, 4.4D-17, -3.2D-17, r^2= 3.5D-01 12871 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12872 ----- ------------ --------------- ----- ------------ --------------- 12873 6 0.780004 1 Ne pz 9 0.309621 1 Ne pz 12874 4 -0.166291 1 Ne px 12875 12876 Vector 5 Occ=2.000000D+00 E=-9.118805D-01 12877 MO Center= 2.8D-18, -5.9D-17, -1.5D-17, r^2= 3.5D-01 12878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12879 ----- ------------ --------------- ----- ------------ --------------- 12880 4 0.552769 1 Ne px 5 0.550499 1 Ne py 12881 6 0.220216 1 Ne pz 7 0.219420 1 Ne px 12882 8 0.218519 1 Ne py 12883 12884 Vector 6 Occ=0.000000D+00 E= 1.031656D+00 12885 MO Center= 2.3D-16, 7.3D-18, 1.2D-16, r^2= 1.1D+00 12886 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12887 ----- ------------ --------------- ----- ------------ --------------- 12888 7 0.881837 1 Ne px 4 -0.638396 1 Ne px 12889 9 0.603778 1 Ne pz 6 -0.437098 1 Ne pz 12890 12891 Vector 7 Occ=0.000000D+00 E= 1.031656D+00 12892 MO Center= -1.0D-16, 2.4D-16, 1.2D-16, r^2= 1.1D+00 12893 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12894 ----- ------------ --------------- ----- ------------ --------------- 12895 8 0.924513 1 Ne py 5 -0.669290 1 Ne py 12896 7 -0.409029 1 Ne px 9 0.375667 1 Ne pz 12897 4 0.296112 1 Ne px 6 -0.271959 1 Ne pz 12898 12899 Vector 8 Occ=0.000000D+00 E= 1.031656D+00 12900 MO Center= -1.5D-16, -1.5D-16, 1.9D-16, r^2= 1.1D+00 12901 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12902 ----- ------------ --------------- ----- ------------ --------------- 12903 9 0.810852 1 Ne pz 6 -0.587007 1 Ne pz 12904 8 -0.536153 1 Ne py 7 -0.467132 1 Ne px 12905 5 0.388142 1 Ne py 4 0.338175 1 Ne px 12906 12907 Vector 9 Occ=0.000000D+00 E= 1.287507D+00 12908 MO Center= -4.5D-18, -1.4D-16, -5.3D-16, r^2= 9.4D-01 12909 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12910 ----- ------------ --------------- ----- ------------ --------------- 12911 3 2.680139 1 Ne s 2 -1.464387 1 Ne s 12912 10 -0.574773 1 Ne dxx 13 -0.574773 1 Ne dyy 12913 15 -0.574773 1 Ne dzz 12914 12915 Vector 10 Occ=0.000000D+00 E= 2.969603D+00 12916 MO Center= -1.6D-17, 1.3D-16, 5.5D-17, r^2= 4.1D-01 12917 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12918 ----- ------------ --------------- ----- ------------ --------------- 12919 10 0.797814 1 Ne dxx 13 -0.760195 1 Ne dyy 12920 14 -0.671701 1 Ne dyz 12 -0.329448 1 Ne dxz 12921 12922 Vector 11 Occ=0.000000D+00 E= 2.969603D+00 12923 MO Center= 1.2D-17, -1.1D-16, 3.5D-17, r^2= 4.1D-01 12924 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12925 ----- ------------ --------------- ----- ------------ --------------- 12926 14 1.400372 1 Ne dyz 11 0.791918 1 Ne dxy 12927 10 0.342212 1 Ne dxx 13 -0.281106 1 Ne dyy 12928 12929 Vector 12 Occ=0.000000D+00 E= 2.969603D+00 12930 MO Center= -5.0D-18, 1.8D-17, 1.2D-17, r^2= 4.1D-01 12931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12932 ----- ------------ --------------- ----- ------------ --------------- 12933 11 1.462645 1 Ne dxy 14 -0.741844 1 Ne dyz 12934 12 0.510286 1 Ne dxz 12935 12936 Vector 13 Occ=0.000000D+00 E= 2.969603D+00 12937 MO Center= 4.1D-17, -2.0D-17, 2.1D-17, r^2= 4.1D-01 12938 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12939 ----- ------------ --------------- ----- ------------ --------------- 12940 12 1.607193 1 Ne dxz 11 -0.447694 1 Ne dxy 12941 10 0.242462 1 Ne dxx 14 0.193500 1 Ne dyz 12942 12943 Vector 14 Occ=0.000000D+00 E= 2.969603D+00 12944 MO Center= 1.2D-17, 3.3D-17, 7.9D-17, r^2= 4.1D-01 12945 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12946 ----- ------------ --------------- ----- ------------ --------------- 12947 15 0.987395 1 Ne dzz 13 -0.554499 1 Ne dyy 12948 10 -0.432896 1 Ne dxx 12 0.189488 1 Ne dxz 12949 11 0.156393 1 Ne dxy 12950 12951 Vector 15 Occ=0.000000D+00 E= 5.290401D+00 12952 MO Center= 1.3D-17, -1.3D-17, 1.7D-18, r^2= 5.4D-01 12953 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12954 ----- ------------ --------------- ----- ------------ --------------- 12955 3 2.598949 1 Ne s 10 -1.405010 1 Ne dxx 12956 13 -1.405010 1 Ne dyy 15 -1.405010 1 Ne dzz 12957 1 -0.438179 1 Ne s 2 0.424284 1 Ne s 12958 12959 ----------------------- 12960 Performance information 12961 ----------------------- 12962 12963 Timer overhead = 5.00D-07 seconds/call 12964 12965 Nr. of calls CPU time (s) Wall time (s) GFlops 12966 --------------- ------------------- ------------------------------ ------------------- 12967Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 12968dft: 1-e 4 4 4 9.99E-4 1.00E-3 1.00E-3 1.84E-4 1.85E-4 1.85E-4 4.63E-5 0.0 0.0 0.0 12969dft: gues 1 1 1 2.20E-2 2.27E-2 2.30E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 12970dft: xc 4 4 4 3.70E-2 3.87E-2 4.00E-2 4.18E-2 4.18E-2 4.19E-2 1.05E-2 0.0 0.0 0.0 12971dft:xcrho 28 34 36 2.00E-3 4.00E-3 5.00E-3 1.80E-3 1.87E-3 1.94E-3 5.38E-5 0.0 0.0 0.0 12972dft:tabcd 28 34 36 0.0 0.0 0.0 1.24E-3 1.39E-3 1.67E-3 4.63E-5 0.0 0.0 0.0 12973dft:ebf 28 34 36 0.0 5.00E-4 1.00E-3 1.63E-3 1.71E-3 1.79E-3 4.96E-5 0.0 0.0 0.0 12974dft:excf 28 34 36 2.00E-3 2.50E-3 4.00E-3 2.56E-3 2.68E-3 2.80E-3 7.78E-5 0.0 0.0 0.0 12975dft:diag 5 5 5 0.0 0.0 0.0 2.39E-4 2.40E-4 2.40E-4 4.80E-5 0.0 0.0 0.0 12976dft:vcoul 4 4 4 0.0 0.0 0.0 2.93E-5 2.98E-5 3.12E-5 7.81E-6 0.0 0.0 0.0 12977dft:bld12 4 4 4 1.00E-3 1.00E-3 1.00E-3 3.67E-4 3.68E-4 3.68E-4 9.20E-5 0.0 0.0 0.0 12978dft:diis 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.34E-3 1.34E-3 1.34E-3 3.34E-4 0.0 0.0 0.0 12979dft:fockb 4 4 4 3.80E-2 4.02E-2 4.20E-2 4.22E-2 4.22E-2 4.22E-2 1.06E-2 0.0 0.0 0.0 12980dft:dgemm 33 33 33 0.0 0.0 0.0 7.82E-4 8.12E-4 8.24E-4 2.50E-5 0.0 0.0 0.0 12981dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 2.42E-3 2.42E-3 2.42E-3 2.42E-3 0.0 0.0 0.0 12982dft:scf 1 1 1 6.30E-2 6.70E-2 7.00E-2 7.18E-2 7.18E-2 7.18E-2 7.18E-2 0.0 0.0 0.0 12983dft:total 1 1 1 7.40E-2 7.90E-2 8.20E-2 8.48E-2 8.48E-2 8.48E-2 8.48E-2 0.0 0.0 0.0 12984 12985 The average no. of pstat calls per process was 2.02D+02 12986 with a timing overhead of 1.01D-04s 12987 12988 12989 Task times cpu: 0.1s wall: 0.1s 12990 12991 12992 NWChem Input Module 12993 ------------------- 12994 12995 12996 12997 NWChem DFT Module 12998 ----------------- 12999 13000 13001 13002 13003 Summary of "ao basis" -> "ao basis" (cartesian) 13004 ------------------------------------------------------------------------------ 13005 Tag Description Shells Functions and Types 13006 ---------------- ------------------------------ ------ --------------------- 13007 Ne user specified 6 15 3s2p1d 13008 13009 13010 Caching 1-el integrals 13011 13012 General Information 13013 ------------------- 13014 SCF calculation type: DFT 13015 Wavefunction type: closed shell. 13016 No. of atoms : 1 13017 No. of electrons : 10 13018 Alpha electrons : 5 13019 Beta electrons : 5 13020 Charge : 0 13021 Spin multiplicity: 1 13022 Use of symmetry is: off; symmetry adaption is: off 13023 Maximum number of iterations: 30 13024 AO basis - number of functions: 15 13025 number of shells: 6 13026 Convergence on energy requested: 1.00D-06 13027 Convergence on density requested: 1.00D-05 13028 Convergence on gradient requested: 5.00D-04 13029 13030 XC Information 13031 -------------- 13032 Slater Exchange Functional 1.000 local 13033 VWN V Correlation Functional 1.000 local 13034 13035 Grid Information 13036 ---------------- 13037 Grid used for XC integration: medium 13038 Radial quadrature: Mura-Knowles 13039 Angular quadrature: Lebedev. 13040 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 13041 --- ---------- --------- --------- --------- 13042 Ne 0.50 49 3.0 434 13043 Grid pruning is: on 13044 Number of quadrature shells: 49 13045 Spatial weights used: Erf1 13046 13047 Convergence Information 13048 ----------------------- 13049 Convergence aids based upon iterative change in 13050 total energy or number of iterations. 13051 Levelshifting, if invoked, occurs when the 13052 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 13053 DIIS, if invoked, will attempt to extrapolate 13054 using up to (NFOCK): 10 stored Fock matrices. 13055 13056 Damping( 0%) Levelshifting(0.5) DIIS 13057 --------------- ------------------- --------------- 13058 dE on: start ASAP start 13059 dE off: 2 iters 30 iters 30 iters 13060 13061 13062 Screening Tolerance Information 13063 ------------------------------- 13064 Density screening/tol_rho: 1.00D-10 13065 AO Gaussian exp screening on grid/accAOfunc: 14 13066 CD Gaussian exp screening on grid/accCDfunc: 20 13067 XC Gaussian exp screening on grid/accXCfunc: 20 13068 Schwarz screening/accCoul: 1.00D-08 13069 13070 ================================== 13071 === Current Density Functional === 13072 ================================== 13073 13074 1.00000000 Hartree-Fock Exchange 13075 1.00000000 B97 Correlation (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) 13076 13077 Superposition of Atomic Density Guess 13078 ------------------------------------- 13079 13080 Sum of atomic energies: -128.50462544 13081 13082 Non-variational initial energy 13083 ------------------------------ 13084 13085 Total energy = -128.504625 13086 1-e energy = -182.542959 13087 2-e energy = 54.038334 13088 HOMO = -0.852610 13089 LUMO = 1.078259 13090 13091 Time after variat. SCF: 4.1 13092 Time prior to 1st pass: 4.1 13093 13094 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 13095 Record size in doubles = 12289 No. of grid_pts per rec = 3070 13096 Max. records in memory = 3 Max. recs in file = 253312716 13097 13098 13099 Memory utilization after 1st SCF pass: 13100 Heap Space remaining (MW): 13.07 13069003 13101 Stack Space remaining (MW): 13.11 13107024 13102 13103 convergence iter energy DeltaE RMS-Dens Diis-err time 13104 ---------------- ----- ----------------- --------- --------- --------- ------ 13105 d= 0,ls=0.0,diis 1 -128.9883223090 -1.29D+02 2.61D-03 3.71D-03 4.1 13106 d= 0,ls=0.0,diis 2 -128.9885647682 -2.42D-04 7.11D-04 9.42D-04 4.1 13107 d= 0,ls=0.0,diis 3 -128.9886259105 -6.11D-05 3.65D-05 1.49D-06 4.1 13108 d= 0,ls=0.0,diis 4 -128.9886259662 -5.57D-08 1.83D-06 2.54D-09 4.1 13109 13110 13111 Total DFT energy = -128.988625966188 13112 One electron energy = -182.702095341805 13113 Coulomb energy = 66.286398106130 13114 Exchange-Corr. energy = -12.572928730512 13115 Nuclear repulsion energy = 0.000000000000 13116 13117 Numeric. integr. density = 9.999999407923 13118 13119 Total iterative time = 0.1s 13120 13121 13122 13123 DFT Final Molecular Orbital Analysis 13124 ------------------------------------ 13125 13126 Vector 1 Occ=2.000000D+00 E=-3.278816D+01 13127 MO Center= 5.3D-18, 7.5D-18, -1.9D-19, r^2= 9.5D-03 13128 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13129 ----- ------------ --------------- ----- ------------ --------------- 13130 1 1.000344 1 Ne s 13131 13132 Vector 2 Occ=2.000000D+00 E=-1.979112D+00 13133 MO Center= 7.1D-17, -1.4D-16, -5.8D-17, r^2= 2.7D-01 13134 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13135 ----- ------------ --------------- ----- ------------ --------------- 13136 2 0.580664 1 Ne s 3 0.489206 1 Ne s 13137 1 -0.257377 1 Ne s 13138 13139 Vector 3 Occ=2.000000D+00 E=-8.992962D-01 13140 MO Center= -1.1D-16, 1.5D-16, 8.5D-17, r^2= 3.5D-01 13141 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13142 ----- ------------ --------------- ----- ------------ --------------- 13143 5 -0.523128 1 Ne py 4 0.483684 1 Ne px 13144 6 -0.384832 1 Ne pz 8 -0.208639 1 Ne py 13145 7 0.192907 1 Ne px 9 -0.153482 1 Ne pz 13146 13147 Vector 4 Occ=2.000000D+00 E=-8.992962D-01 13148 MO Center= -2.1D-17, 1.3D-16, 4.3D-18, r^2= 3.5D-01 13149 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13150 ----- ------------ --------------- ----- ------------ --------------- 13151 5 0.617892 1 Ne py 4 0.396222 1 Ne px 13152 6 -0.341943 1 Ne pz 8 0.246433 1 Ne py 13153 7 0.158025 1 Ne px 13154 13155 Vector 5 Occ=2.000000D+00 E=-8.992962D-01 13156 MO Center= -2.6D-17, -5.0D-17, 2.0D-17, r^2= 3.5D-01 13157 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13158 ----- ------------ --------------- ----- ------------ --------------- 13159 6 0.625050 1 Ne pz 4 0.514555 1 Ne px 13160 9 0.249288 1 Ne pz 7 0.205219 1 Ne px 13161 13162 Vector 6 Occ=0.000000D+00 E= 1.042062D+00 13163 MO Center= 3.4D-17, -5.8D-17, 3.0D-17, r^2= 1.1D+00 13164 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13165 ----- ------------ --------------- ----- ------------ --------------- 13166 9 0.742208 1 Ne pz 8 -0.668523 1 Ne py 13167 6 -0.538101 1 Ne pz 5 0.484680 1 Ne py 13168 7 0.405702 1 Ne px 4 -0.294134 1 Ne px 13169 13170 Vector 7 Occ=0.000000D+00 E= 1.042062D+00 13171 MO Center= 3.6D-16, 1.1D-16, -8.8D-17, r^2= 1.1D+00 13172 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13173 ----- ------------ --------------- ----- ------------ --------------- 13174 7 0.982354 1 Ne px 4 -0.712207 1 Ne px 13175 8 0.412219 1 Ne py 5 -0.298859 1 Ne py 13176 9 -0.165675 1 Ne pz 13177 13178 Vector 8 Occ=0.000000D+00 E= 1.042062D+00 13179 MO Center= 6.8D-17, -2.7D-16, -2.6D-16, r^2= 1.1D+00 13180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13181 ----- ------------ --------------- ----- ------------ --------------- 13182 9 0.764245 1 Ne pz 8 0.738609 1 Ne py 13183 6 -0.554078 1 Ne pz 5 -0.535492 1 Ne py 13184 7 -0.181047 1 Ne px 13185 13186 Vector 9 Occ=0.000000D+00 E= 1.295480D+00 13187 MO Center= -4.7D-16, 2.0D-16, 3.6D-16, r^2= 9.4D-01 13188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13189 ----- ------------ --------------- ----- ------------ --------------- 13190 3 2.682108 1 Ne s 2 -1.464398 1 Ne s 13191 10 -0.576021 1 Ne dxx 13 -0.576021 1 Ne dyy 13192 15 -0.576021 1 Ne dzz 13193 13194 Vector 10 Occ=0.000000D+00 E= 2.981804D+00 13195 MO Center= -1.8D-16, -5.2D-18, -6.1D-17, r^2= 4.1D-01 13196 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13197 ----- ------------ --------------- ----- ------------ --------------- 13198 14 0.896187 1 Ne dyz 11 0.702211 1 Ne dxy 13199 13 -0.652780 1 Ne dyy 10 0.594729 1 Ne dxx 13200 12 -0.370623 1 Ne dxz 13201 13202 Vector 11 Occ=0.000000D+00 E= 2.981804D+00 13203 MO Center= -9.1D-17, -2.8D-17, 1.5D-16, r^2= 4.1D-01 13204 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13205 ----- ------------ --------------- ----- ------------ --------------- 13206 14 1.301802 1 Ne dyz 12 0.959444 1 Ne dxz 13207 10 -0.336164 1 Ne dxx 13 0.254662 1 Ne dyy 13208 13209 Vector 12 Occ=0.000000D+00 E= 2.981804D+00 13210 MO Center= 5.2D-17, 1.7D-16, -8.2D-18, r^2= 4.1D-01 13211 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13212 ----- ------------ --------------- ----- ------------ --------------- 13213 12 1.150175 1 Ne dxz 11 -0.631071 1 Ne dxy 13214 13 -0.556665 1 Ne dyy 14 -0.464813 1 Ne dyz 13215 10 0.460793 1 Ne dxx 13216 13217 Vector 13 Occ=0.000000D+00 E= 2.981804D+00 13218 MO Center= 3.9D-17, 7.3D-17, 4.1D-17, r^2= 4.1D-01 13219 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13220 ----- ------------ --------------- ----- ------------ --------------- 13221 11 1.446641 1 Ne dxy 12 0.766216 1 Ne dxz 13222 14 -0.523994 1 Ne dyz 13223 13224 Vector 14 Occ=0.000000D+00 E= 2.981804D+00 13225 MO Center= -1.6D-17, 3.6D-17, 6.6D-17, r^2= 4.1D-01 13226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13227 ----- ------------ --------------- ----- ------------ --------------- 13228 15 0.990256 1 Ne dzz 10 -0.555164 1 Ne dxx 13229 13 -0.435093 1 Ne dyy 12 -0.179209 1 Ne dxz 13230 13231 Vector 15 Occ=0.000000D+00 E= 5.303644D+00 13232 MO Center= -8.8D-18, 1.2D-17, 1.7D-19, r^2= 5.4D-01 13233 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13234 ----- ------------ --------------- ----- ------------ --------------- 13235 3 2.596648 1 Ne s 10 -1.404501 1 Ne dxx 13236 13 -1.404501 1 Ne dyy 15 -1.404501 1 Ne dzz 13237 1 -0.438331 1 Ne s 2 0.425654 1 Ne s 13238 13239 ----------------------- 13240 Performance information 13241 ----------------------- 13242 13243 Timer overhead = 4.00D-07 seconds/call 13244 13245 Nr. of calls CPU time (s) Wall time (s) GFlops 13246 --------------- ------------------- ------------------------------ ------------------- 13247Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 13248dft: 1-e 4 4 4 0.0 2.50E-4 1.00E-3 1.83E-4 1.84E-4 1.85E-4 4.62E-5 0.0 0.0 0.0 13249dft: gues 1 1 1 2.20E-2 2.30E-2 2.40E-2 2.33E-2 2.33E-2 2.33E-2 2.33E-2 0.0 0.0 0.0 13250dft: xc 4 4 4 5.10E-2 5.37E-2 5.60E-2 5.66E-2 5.66E-2 5.66E-2 1.42E-2 0.0 0.0 0.0 13251dft:xcrho 28 34 40 3.00E-3 3.75E-3 5.00E-3 3.91E-3 4.03E-3 4.17E-3 1.04E-4 0.0 0.0 0.0 13252dft:tabcd 28 34 40 4.00E-3 5.25E-3 8.00E-3 4.97E-3 5.11E-3 5.32E-3 1.33E-4 0.0 0.0 0.0 13253dft:ebf 28 34 40 3.00E-3 4.50E-3 6.00E-3 4.75E-3 5.07E-3 5.49E-3 1.37E-4 0.0 0.0 0.0 13254dft:excf 28 34 40 5.00E-3 7.00E-3 9.00E-3 6.25E-3 6.46E-3 6.79E-3 1.70E-4 0.0 0.0 0.0 13255dft:diag 5 5 5 0.0 0.0 0.0 2.39E-4 2.40E-4 2.41E-4 4.83E-5 0.0 0.0 0.0 13256dft:vcoul 4 4 4 0.0 0.0 0.0 2.69E-5 2.91E-5 3.10E-5 7.75E-6 0.0 0.0 0.0 13257dft:bld12 4 4 4 0.0 7.50E-4 1.00E-3 3.81E-4 3.81E-4 3.82E-4 9.54E-5 0.0 0.0 0.0 13258dft:diis 4 4 4 0.0 1.50E-3 2.00E-3 1.37E-3 1.37E-3 1.37E-3 3.43E-4 0.0 0.0 0.0 13259dft:fockb 4 4 4 5.10E-2 5.40E-2 5.70E-2 5.70E-2 5.70E-2 5.70E-2 1.42E-2 0.0 0.0 0.0 13260dft:dgemm 33 33 33 1.00E-3 1.75E-3 2.00E-3 8.13E-4 8.43E-4 8.56E-4 2.59E-5 0.0 0.0 0.0 13261dft:scfen 1 1 1 0.0 2.25E-3 3.00E-3 2.50E-3 2.50E-3 2.50E-3 2.50E-3 0.0 0.0 0.0 13262dft:scf 1 1 1 7.60E-2 8.17E-2 8.60E-2 8.66E-2 8.66E-2 8.66E-2 8.66E-2 0.0 0.0 0.0 13263dft:total 1 1 1 8.70E-2 9.35E-2 9.90E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 13264 13265 The average no. of pstat calls per process was 2.02D+02 13266 with a timing overhead of 8.08D-05s 13267 13268 13269 Task times cpu: 0.1s wall: 0.1s 13270 13271 13272 NWChem Input Module 13273 ------------------- 13274 13275 13276 13277 NWChem DFT Module 13278 ----------------- 13279 13280 13281 13282 13283 Summary of "ao basis" -> "ao basis" (cartesian) 13284 ------------------------------------------------------------------------------ 13285 Tag Description Shells Functions and Types 13286 ---------------- ------------------------------ ------ --------------------- 13287 Ne user specified 6 15 3s2p1d 13288 13289 13290 Caching 1-el integrals 13291 13292 General Information 13293 ------------------- 13294 SCF calculation type: DFT 13295 Wavefunction type: closed shell. 13296 No. of atoms : 1 13297 No. of electrons : 10 13298 Alpha electrons : 5 13299 Beta electrons : 5 13300 Charge : 0 13301 Spin multiplicity: 1 13302 Use of symmetry is: off; symmetry adaption is: off 13303 Maximum number of iterations: 30 13304 AO basis - number of functions: 15 13305 number of shells: 6 13306 Convergence on energy requested: 1.00D-06 13307 Convergence on density requested: 1.00D-05 13308 Convergence on gradient requested: 5.00D-04 13309 13310 XC Information 13311 -------------- 13312 Slater Exchange Functional 1.000 local 13313 VWN V Correlation Functional 1.000 local 13314 13315 Grid Information 13316 ---------------- 13317 Grid used for XC integration: medium 13318 Radial quadrature: Mura-Knowles 13319 Angular quadrature: Lebedev. 13320 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 13321 --- ---------- --------- --------- --------- 13322 Ne 0.50 49 3.0 434 13323 Grid pruning is: on 13324 Number of quadrature shells: 49 13325 Spatial weights used: Erf1 13326 13327 Convergence Information 13328 ----------------------- 13329 Convergence aids based upon iterative change in 13330 total energy or number of iterations. 13331 Levelshifting, if invoked, occurs when the 13332 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 13333 DIIS, if invoked, will attempt to extrapolate 13334 using up to (NFOCK): 10 stored Fock matrices. 13335 13336 Damping( 0%) Levelshifting(0.5) DIIS 13337 --------------- ------------------- --------------- 13338 dE on: start ASAP start 13339 dE off: 2 iters 30 iters 30 iters 13340 13341 13342 Screening Tolerance Information 13343 ------------------------------- 13344 Density screening/tol_rho: 1.00D-10 13345 AO Gaussian exp screening on grid/accAOfunc: 14 13346 CD Gaussian exp screening on grid/accCDfunc: 20 13347 XC Gaussian exp screening on grid/accXCfunc: 20 13348 Schwarz screening/accCoul: 1.00D-08 13349 13350 ================================== 13351 === Current Density Functional === 13352 ================================== 13353 13354 1.00000000 Hartree-Fock Exchange 13355 1.00000000 B97-1 Correlation (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) 13356 13357 Superposition of Atomic Density Guess 13358 ------------------------------------- 13359 13360 Sum of atomic energies: -128.50462544 13361 13362 Non-variational initial energy 13363 ------------------------------ 13364 13365 Total energy = -128.504625 13366 1-e energy = -182.542959 13367 2-e energy = 54.038334 13368 HOMO = -0.852610 13369 LUMO = 1.078259 13370 13371 Time after variat. SCF: 4.1 13372 Time prior to 1st pass: 4.1 13373 13374 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 13375 Record size in doubles = 12289 No. of grid_pts per rec = 3070 13376 Max. records in memory = 3 Max. recs in file = 253312716 13377 13378 13379 Memory utilization after 1st SCF pass: 13380 Heap Space remaining (MW): 13.07 13069003 13381 Stack Space remaining (MW): 13.11 13107024 13382 13383 convergence iter energy DeltaE RMS-Dens Diis-err time 13384 ---------------- ----- ----------------- --------- --------- --------- ------ 13385 d= 0,ls=0.0,diis 1 -128.9623238519 -1.29D+02 2.56D-03 3.53D-03 4.2 13386 d= 0,ls=0.0,diis 2 -128.9625585130 -2.35D-04 6.95D-04 9.10D-04 4.2 13387 d= 0,ls=0.0,diis 3 -128.9626173319 -5.88D-05 3.52D-05 1.62D-06 4.2 13388 d= 0,ls=0.0,diis 4 -128.9626173928 -6.09D-08 2.08D-06 3.24D-09 4.2 13389 13390 13391 Total DFT energy = -128.962617392817 13392 One electron energy = -182.699574631526 13393 Coulomb energy = 66.283407606495 13394 Exchange-Corr. energy = -12.546450367786 13395 Nuclear repulsion energy = 0.000000000000 13396 13397 Numeric. integr. density = 9.999999407746 13398 13399 Total iterative time = 0.1s 13400 13401 13402 13403 DFT Final Molecular Orbital Analysis 13404 ------------------------------------ 13405 13406 Vector 1 Occ=2.000000D+00 E=-3.278517D+01 13407 MO Center= 8.1D-19, -5.3D-18, 1.5D-19, r^2= 9.5D-03 13408 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13409 ----- ------------ --------------- ----- ------------ --------------- 13410 1 1.000327 1 Ne s 13411 13412 Vector 2 Occ=2.000000D+00 E=-1.978566D+00 13413 MO Center= -2.6D-17, 3.1D-17, -4.5D-17, r^2= 2.7D-01 13414 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13415 ----- ------------ --------------- ----- ------------ --------------- 13416 2 0.580504 1 Ne s 3 0.489452 1 Ne s 13417 1 -0.257393 1 Ne s 13418 13419 Vector 3 Occ=2.000000D+00 E=-8.989780D-01 13420 MO Center= 3.3D-17, -1.4D-17, 4.4D-18, r^2= 3.5D-01 13421 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13422 ----- ------------ --------------- ----- ------------ --------------- 13423 6 0.737117 1 Ne pz 4 -0.329367 1 Ne px 13424 9 0.294040 1 Ne pz 13425 13426 Vector 4 Occ=2.000000D+00 E=-8.989780D-01 13427 MO Center= 2.2D-17, 7.5D-18, 2.2D-17, r^2= 3.5D-01 13428 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13429 ----- ------------ --------------- ----- ------------ --------------- 13430 4 0.632464 1 Ne px 5 0.394898 1 Ne py 13431 6 0.315749 1 Ne pz 7 0.252293 1 Ne px 13432 8 0.157527 1 Ne py 13433 13434 Vector 5 Occ=2.000000D+00 E=-8.989780D-01 13435 MO Center= -1.1D-17, -3.2D-17, -7.8D-18, r^2= 3.5D-01 13436 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13437 ----- ------------ --------------- ----- ------------ --------------- 13438 5 0.704188 1 Ne py 4 -0.383613 1 Ne px 13439 8 0.280904 1 Ne py 7 -0.153025 1 Ne px 13440 13441 Vector 6 Occ=0.000000D+00 E= 1.042365D+00 13442 MO Center= -1.1D-16, -2.7D-17, -2.2D-17, r^2= 1.1D+00 13443 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13444 ----- ------------ --------------- ----- ------------ --------------- 13445 7 0.957520 1 Ne px 4 -0.694243 1 Ne px 13446 9 0.367463 1 Ne pz 8 0.332395 1 Ne py 13447 6 -0.266427 1 Ne pz 5 -0.241001 1 Ne py 13448 13449 Vector 7 Occ=0.000000D+00 E= 1.042365D+00 13450 MO Center= -3.5D-17, -1.5D-16, 3.0D-17, r^2= 1.1D+00 13451 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13452 ----- ------------ --------------- ----- ------------ --------------- 13453 8 1.025589 1 Ne py 5 -0.743596 1 Ne py 13454 7 -0.307894 1 Ne px 4 0.223236 1 Ne px 13455 13456 Vector 8 Occ=0.000000D+00 E= 1.042365D+00 13457 MO Center= -6.0D-17, -1.1D-17, 1.8D-18, r^2= 1.1D+00 13458 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13459 ----- ------------ --------------- ----- ------------ --------------- 13460 9 1.005784 1 Ne pz 6 -0.729237 1 Ne pz 13461 7 -0.388223 1 Ne px 4 0.281479 1 Ne px 13462 13463 Vector 9 Occ=0.000000D+00 E= 1.295203D+00 13464 MO Center= 7.8D-17, 1.3D-16, 6.0D-17, r^2= 9.4D-01 13465 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13466 ----- ------------ --------------- ----- ------------ --------------- 13467 3 2.682327 1 Ne s 2 -1.464415 1 Ne s 13468 10 -0.576169 1 Ne dxx 13 -0.576169 1 Ne dyy 13469 15 -0.576169 1 Ne dzz 13470 13471 Vector 10 Occ=0.000000D+00 E= 2.982177D+00 13472 MO Center= 4.6D-17, -8.3D-17, 6.9D-17, r^2= 4.1D-01 13473 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13474 ----- ------------ --------------- ----- ------------ --------------- 13475 14 1.522204 1 Ne dyz 12 -0.726974 1 Ne dxz 13476 11 0.377441 1 Ne dxy 13477 13478 Vector 11 Occ=0.000000D+00 E= 2.982177D+00 13479 MO Center= 1.3D-16, 1.2D-16, -1.9D-16, r^2= 4.1D-01 13480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13481 ----- ------------ --------------- ----- ------------ --------------- 13482 12 1.397152 1 Ne dxz 14 0.814704 1 Ne dyz 13483 11 -0.582549 1 Ne dxy 13484 13485 Vector 12 Occ=0.000000D+00 E= 2.982177D+00 13486 MO Center= 7.1D-17, 2.5D-17, 3.1D-17, r^2= 4.1D-01 13487 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13488 ----- ------------ --------------- ----- ------------ --------------- 13489 10 0.931514 1 Ne dxx 13 -0.580083 1 Ne dyy 13490 11 -0.438281 1 Ne dxy 12 -0.390431 1 Ne dxz 13491 15 -0.351431 1 Ne dzz 13492 13493 Vector 13 Occ=0.000000D+00 E= 2.982177D+00 13494 MO Center= 2.1D-17, 1.1D-16, 5.8D-17, r^2= 4.1D-01 13495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13496 ----- ------------ --------------- ----- ------------ --------------- 13497 11 1.263228 1 Ne dxy 13 -0.609698 1 Ne dyy 13498 12 0.456952 1 Ne dxz 15 0.432782 1 Ne dzz 13499 10 0.176915 1 Ne dxx 13500 13501 Vector 14 Occ=0.000000D+00 E= 2.982177D+00 13502 MO Center= 9.8D-17, 1.0D-16, -7.0D-17, r^2= 4.1D-01 13503 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13504 ----- ------------ --------------- ----- ------------ --------------- 13505 11 0.854600 1 Ne dxy 15 -0.827757 1 Ne dzz 13506 13 0.527406 1 Ne dyy 12 0.397784 1 Ne dxz 13507 10 0.300350 1 Ne dxx 13508 13509 Vector 15 Occ=0.000000D+00 E= 5.304165D+00 13510 MO Center= -1.4D-17, 1.1D-17, -2.6D-18, r^2= 5.4D-01 13511 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13512 ----- ------------ --------------- ----- ------------ --------------- 13513 3 2.596376 1 Ne s 10 -1.404441 1 Ne dxx 13514 13 -1.404441 1 Ne dyy 15 -1.404441 1 Ne dzz 13515 1 -0.438360 1 Ne s 2 0.425815 1 Ne s 13516 13517 ----------------------- 13518 Performance information 13519 ----------------------- 13520 13521 Timer overhead = 5.00D-07 seconds/call 13522 13523 Nr. of calls CPU time (s) Wall time (s) GFlops 13524 --------------- ------------------- ------------------------------ ------------------- 13525Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 13526dft: 1-e 4 4 4 0.0 0.0 0.0 1.77E-4 1.79E-4 1.80E-4 4.50E-5 0.0 0.0 0.0 13527dft: gues 1 1 1 2.30E-2 2.35E-2 2.40E-2 2.36E-2 2.36E-2 2.36E-2 2.36E-2 0.0 0.0 0.0 13528dft: xc 4 4 4 5.00E-2 5.30E-2 5.50E-2 5.63E-2 5.63E-2 5.63E-2 1.41E-2 0.0 0.0 0.0 13529dft:xcrho 28 34 40 2.00E-3 3.50E-3 4.00E-3 3.91E-3 4.05E-3 4.31E-3 1.08E-4 0.0 0.0 0.0 13530dft:tabcd 28 34 40 5.00E-3 6.25E-3 7.00E-3 5.03E-3 5.15E-3 5.39E-3 1.35E-4 0.0 0.0 0.0 13531dft:ebf 28 34 40 4.00E-3 6.25E-3 9.00E-3 4.95E-3 5.12E-3 5.43E-3 1.36E-4 0.0 0.0 0.0 13532dft:excf 28 34 40 4.00E-3 5.75E-3 8.00E-3 6.28E-3 6.46E-3 6.70E-3 1.68E-4 0.0 0.0 0.0 13533dft:diag 5 5 5 0.0 0.0 0.0 2.40E-4 2.41E-4 2.43E-4 4.85E-5 0.0 0.0 0.0 13534dft:vcoul 4 4 4 0.0 0.0 0.0 2.91E-5 3.03E-5 3.22E-5 8.05E-6 0.0 0.0 0.0 13535dft:bld12 4 4 4 0.0 0.0 0.0 3.74E-4 3.74E-4 3.76E-4 9.40E-5 0.0 0.0 0.0 13536dft:diis 4 4 4 9.99E-4 1.00E-3 1.00E-3 1.36E-3 1.36E-3 1.36E-3 3.40E-4 0.0 0.0 0.0 13537dft:fockb 4 4 4 5.00E-2 5.35E-2 5.60E-2 5.66E-2 5.66E-2 5.66E-2 1.42E-2 0.0 0.0 0.0 13538dft:dgemm 33 33 33 2.00E-3 2.00E-3 2.00E-3 8.13E-4 8.43E-4 8.54E-4 2.59E-5 0.0 0.0 0.0 13539dft:scfen 1 1 1 1.00E-3 1.50E-3 2.00E-3 2.43E-3 2.43E-3 2.43E-3 2.43E-3 0.0 0.0 0.0 13540dft:scf 1 1 1 7.90E-2 8.15E-2 8.40E-2 8.64E-2 8.64E-2 8.64E-2 8.64E-2 0.0 0.0 0.0 13541dft:total 1 1 1 9.00E-2 9.30E-2 9.80E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 13542 13543 The average no. of pstat calls per process was 2.02D+02 13544 with a timing overhead of 1.01D-04s 13545 13546 13547 Task times cpu: 0.1s wall: 0.1s 13548 13549 13550 NWChem Input Module 13551 ------------------- 13552 13553 13554 13555 NWChem DFT Module 13556 ----------------- 13557 13558 13559 13560 13561 Summary of "ao basis" -> "ao basis" (cartesian) 13562 ------------------------------------------------------------------------------ 13563 Tag Description Shells Functions and Types 13564 ---------------- ------------------------------ ------ --------------------- 13565 Ne user specified 6 15 3s2p1d 13566 13567 13568 Caching 1-el integrals 13569 13570 General Information 13571 ------------------- 13572 SCF calculation type: DFT 13573 Wavefunction type: closed shell. 13574 No. of atoms : 1 13575 No. of electrons : 10 13576 Alpha electrons : 5 13577 Beta electrons : 5 13578 Charge : 0 13579 Spin multiplicity: 1 13580 Use of symmetry is: off; symmetry adaption is: off 13581 Maximum number of iterations: 30 13582 AO basis - number of functions: 15 13583 number of shells: 6 13584 Convergence on energy requested: 1.00D-06 13585 Convergence on density requested: 1.00D-05 13586 Convergence on gradient requested: 5.00D-04 13587 13588 XC Information 13589 -------------- 13590 Slater Exchange Functional 1.000 local 13591 VWN V Correlation Functional 1.000 local 13592 13593 Grid Information 13594 ---------------- 13595 Grid used for XC integration: medium 13596 Radial quadrature: Mura-Knowles 13597 Angular quadrature: Lebedev. 13598 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 13599 --- ---------- --------- --------- --------- 13600 Ne 0.50 49 3.0 434 13601 Grid pruning is: on 13602 Number of quadrature shells: 49 13603 Spatial weights used: Erf1 13604 13605 Convergence Information 13606 ----------------------- 13607 Convergence aids based upon iterative change in 13608 total energy or number of iterations. 13609 Levelshifting, if invoked, occurs when the 13610 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 13611 DIIS, if invoked, will attempt to extrapolate 13612 using up to (NFOCK): 10 stored Fock matrices. 13613 13614 Damping( 0%) Levelshifting(0.5) DIIS 13615 --------------- ------------------- --------------- 13616 dE on: start ASAP start 13617 dE off: 2 iters 30 iters 30 iters 13618 13619 13620 Screening Tolerance Information 13621 ------------------------------- 13622 Density screening/tol_rho: 1.00D-10 13623 AO Gaussian exp screening on grid/accAOfunc: 14 13624 CD Gaussian exp screening on grid/accCDfunc: 20 13625 XC Gaussian exp screening on grid/accXCfunc: 20 13626 Schwarz screening/accCoul: 1.00D-08 13627 13628 ================================== 13629 === Current Density Functional === 13630 ================================== 13631 13632 1.00000000 Hartree-Fock Exchange 13633 1.00000000 LYP Correlation (C Lee, W Yang, RG Parr, Phys.Rev.B 37, 785 (1988) doi:10.1103/PhysRevB.37.785) 13634 13635 Superposition of Atomic Density Guess 13636 ------------------------------------- 13637 13638 Sum of atomic energies: -128.50462544 13639 13640 Non-variational initial energy 13641 ------------------------------ 13642 13643 Total energy = -128.504625 13644 1-e energy = -182.542959 13645 2-e energy = 54.038334 13646 HOMO = -0.852610 13647 LUMO = 1.078259 13648 13649 Time after variat. SCF: 4.2 13650 Time prior to 1st pass: 4.2 13651 13652 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 13653 Record size in doubles = 12289 No. of grid_pts per rec = 3070 13654 Max. records in memory = 3 Max. recs in file = 253312716 13655 13656 13657 Memory utilization after 1st SCF pass: 13658 Heap Space remaining (MW): 13.07 13069003 13659 Stack Space remaining (MW): 13.11 13107024 13660 13661 convergence iter energy DeltaE RMS-Dens Diis-err time 13662 ---------------- ----- ----------------- --------- --------- --------- ------ 13663 d= 0,ls=0.0,diis 1 -128.8900790531 -1.29D+02 1.66D-03 1.45D-03 4.3 13664 d= 0,ls=0.0,diis 2 -128.8901692984 -9.02D-05 4.55D-04 3.68D-04 4.3 13665 d= 0,ls=0.0,diis 3 -128.8901937880 -2.45D-05 3.07D-05 3.41D-07 4.3 13666 d= 0,ls=0.0,diis 4 -128.8901938049 -1.69D-08 5.50D-07 2.09D-10 4.3 13667 13668 13669 Total DFT energy = -128.890193804870 13670 One electron energy = -182.644271378912 13671 Coulomb energy = 66.219724191449 13672 Exchange-Corr. energy = -12.465646617407 13673 Nuclear repulsion energy = 0.000000000000 13674 13675 Numeric. integr. density = 9.999999401312 13676 13677 Total iterative time = 0.0s 13678 13679 13680 13681 DFT Final Molecular Orbital Analysis 13682 ------------------------------------ 13683 13684 Vector 1 Occ=2.000000D+00 E=-3.278074D+01 13685 MO Center= -1.5D-18, -1.1D-17, 2.0D-18, r^2= 9.5D-03 13686 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13687 ----- ------------ --------------- ----- ------------ --------------- 13688 1 1.000337 1 Ne s 13689 13690 Vector 2 Occ=2.000000D+00 E=-1.968979D+00 13691 MO Center= -6.7D-17, 1.6D-16, -4.0D-17, r^2= 2.7D-01 13692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13693 ----- ------------ --------------- ----- ------------ --------------- 13694 2 0.580156 1 Ne s 3 0.490924 1 Ne s 13695 1 -0.257487 1 Ne s 13696 13697 Vector 3 Occ=2.000000D+00 E=-8.901075D-01 13698 MO Center= -1.4D-17, -1.9D-17, 2.5D-17, r^2= 3.5D-01 13699 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13700 ----- ------------ --------------- ----- ------------ --------------- 13701 4 0.641998 1 Ne px 5 0.490205 1 Ne py 13702 7 0.257891 1 Ne px 8 0.196916 1 Ne py 13703 13704 Vector 4 Occ=2.000000D+00 E=-8.901075D-01 13705 MO Center= 3.5D-17, 5.8D-19, -1.2D-17, r^2= 3.5D-01 13706 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13707 ----- ------------ --------------- ----- ------------ --------------- 13708 6 0.799176 1 Ne pz 9 0.321030 1 Ne pz 13709 13710 Vector 5 Occ=2.000000D+00 E=-8.901075D-01 13711 MO Center= 1.0D-16, -1.1D-16, 4.9D-17, r^2= 3.5D-01 13712 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13713 ----- ------------ --------------- ----- ------------ --------------- 13714 5 0.632767 1 Ne py 4 -0.489307 1 Ne px 13715 8 0.254183 1 Ne py 7 -0.196555 1 Ne px 13716 13717 Vector 6 Occ=0.000000D+00 E= 1.043495D+00 13718 MO Center= 4.0D-17, 2.0D-16, -2.3D-17, r^2= 1.1D+00 13719 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13720 ----- ------------ --------------- ----- ------------ --------------- 13721 8 0.985538 1 Ne py 5 -0.716111 1 Ne py 13722 7 0.330594 1 Ne px 9 0.283983 1 Ne pz 13723 4 -0.240216 1 Ne px 6 -0.206348 1 Ne pz 13724 13725 Vector 7 Occ=0.000000D+00 E= 1.043495D+00 13726 MO Center= -2.0D-17, -8.5D-18, -4.3D-17, r^2= 1.1D+00 13727 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13728 ----- ------------ --------------- ----- ------------ --------------- 13729 9 0.883373 1 Ne pz 6 -0.641876 1 Ne pz 13730 7 0.461771 1 Ne px 8 -0.409443 1 Ne py 13731 4 -0.335532 1 Ne px 5 0.297509 1 Ne py 13732 13733 Vector 8 Occ=0.000000D+00 E= 1.043495D+00 13734 MO Center= 6.0D-18, -4.2D-18, 4.9D-17, r^2= 1.1D+00 13735 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13736 ----- ------------ --------------- ----- ------------ --------------- 13737 7 0.915805 1 Ne px 4 -0.665442 1 Ne px 13738 9 -0.547933 1 Ne pz 6 0.398138 1 Ne pz 13739 13740 Vector 9 Occ=0.000000D+00 E= 1.302163D+00 13741 MO Center= -3.0D-17, -1.8D-16, -4.1D-19, r^2= 9.4D-01 13742 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13743 ----- ------------ --------------- ----- ------------ --------------- 13744 3 2.682731 1 Ne s 2 -1.464503 1 Ne s 13745 10 -0.576473 1 Ne dxx 13 -0.576473 1 Ne dyy 13746 15 -0.576473 1 Ne dzz 13747 13748 Vector 10 Occ=0.000000D+00 E= 2.991949D+00 13749 MO Center= 1.0D-17, 7.8D-17, -1.3D-17, r^2= 4.1D-01 13750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13751 ----- ------------ --------------- ----- ------------ --------------- 13752 14 1.240607 1 Ne dyz 11 0.887810 1 Ne dxy 13753 12 -0.731033 1 Ne dxz 10 -0.197783 1 Ne dxx 13754 15 0.171218 1 Ne dzz 13755 13756 Vector 11 Occ=0.000000D+00 E= 2.991949D+00 13757 MO Center= 1.5D-17, -1.8D-16, 1.9D-16, r^2= 4.1D-01 13758 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13759 ----- ------------ --------------- ----- ------------ --------------- 13760 14 0.945345 1 Ne dyz 10 0.656719 1 Ne dxx 13761 13 -0.581885 1 Ne dyy 11 -0.557527 1 Ne dxy 13762 12 0.494516 1 Ne dxz 13763 13764 Vector 12 Occ=0.000000D+00 E= 2.991949D+00 13765 MO Center= 7.5D-17, -1.3D-17, -2.6D-17, r^2= 4.1D-01 13766 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13767 ----- ------------ --------------- ----- ------------ --------------- 13768 12 1.422995 1 Ne dxz 11 0.958337 1 Ne dxy 13769 13770 Vector 13 Occ=0.000000D+00 E= 2.991949D+00 13771 MO Center= -1.6D-17, 6.9D-17, 3.0D-17, r^2= 4.1D-01 13772 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13773 ----- ------------ --------------- ----- ------------ --------------- 13774 11 0.991039 1 Ne dxy 14 -0.681164 1 Ne dyz 13775 10 0.659753 1 Ne dxx 12 -0.442776 1 Ne dxz 13776 13 -0.443877 1 Ne dyy 15 -0.215876 1 Ne dzz 13777 13778 Vector 14 Occ=0.000000D+00 E= 2.991949D+00 13779 MO Center= -1.8D-17, -6.6D-17, -1.4D-17, r^2= 4.1D-01 13780 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13781 ----- ------------ --------------- ----- ------------ --------------- 13782 15 0.957507 1 Ne dzz 13 -0.675984 1 Ne dyy 13783 14 -0.305736 1 Ne dyz 10 -0.281523 1 Ne dxx 13784 13785 Vector 15 Occ=0.000000D+00 E= 5.309816D+00 13786 MO Center= -2.1D-17, 2.4D-17, 5.3D-18, r^2= 5.4D-01 13787 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13788 ----- ------------ --------------- ----- ------------ --------------- 13789 3 2.595680 1 Ne s 10 -1.404321 1 Ne dxx 13790 13 -1.404321 1 Ne dyy 15 -1.404321 1 Ne dzz 13791 1 -0.438282 1 Ne s 2 0.425985 1 Ne s 13792 13793 ----------------------- 13794 Performance information 13795 ----------------------- 13796 13797 Timer overhead = 6.00D-07 seconds/call 13798 13799 Nr. of calls CPU time (s) Wall time (s) GFlops 13800 --------------- ------------------- ------------------------------ ------------------- 13801Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 13802dft: 1-e 4 4 4 0.0 0.0 0.0 1.76E-4 1.77E-4 1.78E-4 4.45E-5 0.0 0.0 0.0 13803dft: gues 1 1 1 2.10E-2 2.27E-2 2.40E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 13804dft: xc 4 4 4 4.70E-2 4.95E-2 5.20E-2 5.25E-2 5.25E-2 5.25E-2 1.31E-2 0.0 0.0 0.0 13805dft:xcrho 28 34 36 1.00E-3 3.00E-3 4.00E-3 3.95E-3 4.03E-3 4.15E-3 1.15E-4 0.0 0.0 0.0 13806dft:tabcd 28 34 36 4.00E-3 5.25E-3 8.00E-3 5.07E-3 5.26E-3 5.51E-3 1.53E-4 0.0 0.0 0.0 13807dft:ebf 28 34 36 3.00E-3 5.25E-3 8.00E-3 4.70E-3 5.09E-3 5.53E-3 1.54E-4 0.0 0.0 0.0 13808dft:excf 28 34 36 1.00E-3 3.00E-3 5.00E-3 2.69E-3 2.76E-3 2.89E-3 8.04E-5 0.0 0.0 0.0 13809dft:diag 5 5 5 0.0 0.0 0.0 2.42E-4 2.42E-4 2.43E-4 4.86E-5 0.0 0.0 0.0 13810dft:vcoul 4 4 4 0.0 0.0 0.0 2.91E-5 3.02E-5 3.15E-5 7.87E-6 0.0 0.0 0.0 13811dft:bld12 4 4 4 0.0 0.0 0.0 3.75E-4 3.76E-4 3.77E-4 9.43E-5 0.0 0.0 0.0 13812dft:diis 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.36E-3 1.36E-3 1.36E-3 3.41E-4 0.0 0.0 0.0 13813dft:fockb 4 4 4 4.70E-2 4.95E-2 5.20E-2 5.28E-2 5.28E-2 5.28E-2 1.32E-2 0.0 0.0 0.0 13814dft:dgemm 33 33 33 9.99E-4 1.00E-3 1.00E-3 8.02E-4 8.38E-4 8.55E-4 2.59E-5 0.0 0.0 0.0 13815dft:scfen 1 1 1 9.99E-4 1.25E-3 2.00E-3 2.42E-3 2.42E-3 2.42E-3 2.42E-3 0.0 0.0 0.0 13816dft:scf 1 1 1 7.20E-2 7.72E-2 8.10E-2 8.24E-2 8.24E-2 8.24E-2 8.24E-2 0.0 0.0 0.0 13817dft:total 1 1 1 8.20E-2 8.92E-2 9.40E-2 9.54E-2 9.54E-2 9.54E-2 9.54E-2 0.0 0.0 0.0 13818 13819 The average no. of pstat calls per process was 2.02D+02 13820 with a timing overhead of 1.21D-04s 13821 13822 13823 Task times cpu: 0.1s wall: 0.1s 13824 13825 13826 NWChem Input Module 13827 ------------------- 13828 13829 13830 13831 NWChem DFT Module 13832 ----------------- 13833 13834 13835 13836 13837 Summary of "ao basis" -> "ao basis" (cartesian) 13838 ------------------------------------------------------------------------------ 13839 Tag Description Shells Functions and Types 13840 ---------------- ------------------------------ ------ --------------------- 13841 Ne user specified 6 15 3s2p1d 13842 13843 13844 Caching 1-el integrals 13845 13846 General Information 13847 ------------------- 13848 SCF calculation type: DFT 13849 Wavefunction type: closed shell. 13850 No. of atoms : 1 13851 No. of electrons : 10 13852 Alpha electrons : 5 13853 Beta electrons : 5 13854 Charge : 0 13855 Spin multiplicity: 1 13856 Use of symmetry is: off; symmetry adaption is: off 13857 Maximum number of iterations: 30 13858 AO basis - number of functions: 15 13859 number of shells: 6 13860 Convergence on energy requested: 1.00D-06 13861 Convergence on density requested: 1.00D-05 13862 Convergence on gradient requested: 5.00D-04 13863 13864 XC Information 13865 -------------- 13866 Slater Exchange Functional 1.000 local 13867 VWN V Correlation Functional 1.000 local 13868 13869 Grid Information 13870 ---------------- 13871 Grid used for XC integration: medium 13872 Radial quadrature: Mura-Knowles 13873 Angular quadrature: Lebedev. 13874 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 13875 --- ---------- --------- --------- --------- 13876 Ne 0.50 49 3.0 434 13877 Grid pruning is: on 13878 Number of quadrature shells: 49 13879 Spatial weights used: Erf1 13880 13881 Convergence Information 13882 ----------------------- 13883 Convergence aids based upon iterative change in 13884 total energy or number of iterations. 13885 Levelshifting, if invoked, occurs when the 13886 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 13887 DIIS, if invoked, will attempt to extrapolate 13888 using up to (NFOCK): 10 stored Fock matrices. 13889 13890 Damping( 0%) Levelshifting(0.5) DIIS 13891 --------------- ------------------- --------------- 13892 dE on: start ASAP start 13893 dE off: 2 iters 30 iters 30 iters 13894 13895 13896 Screening Tolerance Information 13897 ------------------------------- 13898 Density screening/tol_rho: 1.00D-10 13899 AO Gaussian exp screening on grid/accAOfunc: 14 13900 CD Gaussian exp screening on grid/accCDfunc: 20 13901 XC Gaussian exp screening on grid/accXCfunc: 20 13902 Schwarz screening/accCoul: 1.00D-08 13903 13904 ================================== 13905 === Current Density Functional === 13906 ================================== 13907 13908 1.00000000 Hartree-Fock Exchange 13909 1.00000000 Perdew81 Correlation (JP Perdew, A Zunger, Phys.Rev. B 23, 5048 (1981) doi:10.1103/PhysRevB.23.5048) 13910 13911 Superposition of Atomic Density Guess 13912 ------------------------------------- 13913 13914 Sum of atomic energies: -128.50462544 13915 13916 Non-variational initial energy 13917 ------------------------------ 13918 13919 Total energy = -128.504625 13920 1-e energy = -182.542959 13921 2-e energy = 54.038334 13922 HOMO = -0.852610 13923 LUMO = 1.078259 13924 13925 Time after variat. SCF: 4.3 13926 Time prior to 1st pass: 4.3 13927 13928 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 13929 Record size in doubles = 12289 No. of grid_pts per rec = 3070 13930 Max. records in memory = 3 Max. recs in file = 253312716 13931 13932 13933 Memory utilization after 1st SCF pass: 13934 Heap Space remaining (MW): 13.07 13069003 13935 Stack Space remaining (MW): 13.11 13107024 13936 13937 convergence iter energy DeltaE RMS-Dens Diis-err time 13938 ---------------- ----- ----------------- --------- --------- --------- ------ 13939 d= 0,ls=0.0,diis 1 -129.2454247635 -1.29D+02 3.24D-03 6.45D-03 4.3 13940 d= 0,ls=0.0,diis 2 -129.2458097572 -3.85D-04 9.20D-04 1.52D-03 4.4 13941 d= 0,ls=0.0,diis 3 -129.2459101123 -1.00D-04 4.17D-05 1.29D-06 4.4 13942 d= 0,ls=0.0,diis 4 -129.2459101640 -5.17D-08 1.46D-06 4.17D-09 4.4 13943 13944 13945 Total DFT energy = -129.245910164044 13946 One electron energy = -182.742374321280 13947 Coulomb energy = 66.333322172177 13948 Exchange-Corr. energy = -12.836858014941 13949 Nuclear repulsion energy = 0.000000000000 13950 13951 Numeric. integr. density = 9.999999411896 13952 13953 Total iterative time = 0.0s 13954 13955 13956 13957 DFT Final Molecular Orbital Analysis 13958 ------------------------------------ 13959 13960 Vector 1 Occ=2.000000D+00 E=-3.281833D+01 13961 MO Center= 5.0D-18, 3.2D-18, 1.9D-18, r^2= 9.5D-03 13962 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13963 ----- ------------ --------------- ----- ------------ --------------- 13964 1 1.000428 1 Ne s 13965 13966 Vector 2 Occ=2.000000D+00 E=-1.992210D+00 13967 MO Center= 9.7D-18, 2.0D-17, -8.8D-18, r^2= 2.7D-01 13968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13969 ----- ------------ --------------- ----- ------------ --------------- 13970 2 0.581633 1 Ne s 3 0.487976 1 Ne s 13971 1 -0.257331 1 Ne s 13972 13973 Vector 3 Occ=2.000000D+00 E=-9.117229D-01 13974 MO Center= -1.1D-18, -5.7D-17, 3.2D-17, r^2= 3.5D-01 13975 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13976 ----- ------------ --------------- ----- ------------ --------------- 13977 6 0.547531 1 Ne pz 5 -0.490031 1 Ne py 13978 4 -0.342141 1 Ne px 9 0.217427 1 Ne pz 13979 8 -0.194594 1 Ne py 13980 13981 Vector 4 Occ=2.000000D+00 E=-9.117229D-01 13982 MO Center= 1.6D-18, 5.2D-18, -2.0D-17, r^2= 3.5D-01 13983 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13984 ----- ------------ --------------- ----- ------------ --------------- 13985 6 0.591519 1 Ne pz 4 0.405211 1 Ne px 13986 5 0.378009 1 Ne py 9 0.234895 1 Ne pz 13987 7 0.160911 1 Ne px 8 0.150109 1 Ne py 13988 13989 Vector 5 Occ=2.000000D+00 E=-9.117229D-01 13990 MO Center= 2.6D-17, -3.5D-17, 3.1D-18, r^2= 3.5D-01 13991 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13992 ----- ------------ --------------- ----- ------------ --------------- 13993 4 0.612964 1 Ne px 5 -0.523412 1 Ne py 13994 7 0.243411 1 Ne px 8 -0.207849 1 Ne py 13995 13996 Vector 6 Occ=0.000000D+00 E= 1.031460D+00 13997 MO Center= -5.8D-18, 1.2D-17, -3.3D-17, r^2= 1.1D+00 13998 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13999 ----- ------------ --------------- ----- ------------ --------------- 14000 9 1.005430 1 Ne pz 6 -0.727958 1 Ne pz 14001 8 -0.295022 1 Ne py 7 -0.255271 1 Ne px 14002 5 0.213604 1 Ne py 4 0.184823 1 Ne px 14003 14004 Vector 7 Occ=0.000000D+00 E= 1.031460D+00 14005 MO Center= 1.4D-16, 1.5D-16, 1.6D-16, r^2= 1.1D+00 14006 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14007 ----- ------------ --------------- ----- ------------ --------------- 14008 8 0.823181 1 Ne py 5 -0.596005 1 Ne py 14009 7 0.578448 1 Ne px 4 -0.418812 1 Ne px 14010 9 0.388408 1 Ne pz 6 -0.281218 1 Ne pz 14011 14012 Vector 8 Occ=0.000000D+00 E= 1.031460D+00 14013 MO Center= -2.4D-17, 3.7D-17, 2.1D-17, r^2= 1.1D+00 14014 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14015 ----- ------------ --------------- ----- ------------ --------------- 14016 7 0.873684 1 Ne px 4 -0.632571 1 Ne px 14017 8 -0.631210 1 Ne py 5 0.457013 1 Ne py 14018 14019 Vector 9 Occ=0.000000D+00 E= 1.287277D+00 14020 MO Center= -6.3D-17, -2.1D-16, -9.4D-17, r^2= 9.4D-01 14021 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14022 ----- ------------ --------------- ----- ------------ --------------- 14023 3 2.680180 1 Ne s 2 -1.464405 1 Ne s 14024 10 -0.574809 1 Ne dxx 13 -0.574809 1 Ne dyy 14025 15 -0.574809 1 Ne dzz 14026 14027 Vector 10 Occ=0.000000D+00 E= 2.969848D+00 14028 MO Center= 4.0D-17, -7.0D-17, -5.2D-17, r^2= 4.1D-01 14029 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14030 ----- ------------ --------------- ----- ------------ --------------- 14031 14 1.394463 1 Ne dyz 12 -0.745624 1 Ne dxz 14032 13 0.376626 1 Ne dyy 10 -0.324064 1 Ne dxx 14033 14034 Vector 11 Occ=0.000000D+00 E= 2.969848D+00 14035 MO Center= -3.5D-17, 5.2D-18, 3.3D-19, r^2= 4.1D-01 14036 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14037 ----- ------------ --------------- ----- ------------ --------------- 14038 11 1.714155 1 Ne dxy 12 -0.169920 1 Ne dxz 14039 14040 Vector 12 Occ=0.000000D+00 E= 2.969848D+00 14041 MO Center= 7.4D-17, 1.6D-17, -2.1D-19, r^2= 4.1D-01 14042 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14043 ----- ------------ --------------- ----- ------------ --------------- 14044 12 1.313088 1 Ne dxz 13 0.595997 1 Ne dyy 14045 10 -0.512081 1 Ne dxx 14046 14047 Vector 13 Occ=0.000000D+00 E= 2.969848D+00 14048 MO Center= -8.6D-17, 8.3D-17, -1.4D-16, r^2= 4.1D-01 14049 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14050 ----- ------------ --------------- ----- ------------ --------------- 14051 14 1.007046 1 Ne dyz 12 0.830760 1 Ne dxz 14052 13 -0.605136 1 Ne dyy 10 0.495359 1 Ne dxx 14053 11 0.220118 1 Ne dxy 14054 14055 Vector 14 Occ=0.000000D+00 E= 2.969848D+00 14056 MO Center= 5.2D-17, -1.3D-17, 6.5D-18, r^2= 4.1D-01 14057 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14058 ----- ------------ --------------- ----- ------------ --------------- 14059 15 0.987907 1 Ne dzz 10 -0.622329 1 Ne dxx 14060 13 -0.365578 1 Ne dyy 14061 14062 Vector 15 Occ=0.000000D+00 E= 5.290425D+00 14063 MO Center= 8.9D-18, -4.3D-18, 8.9D-19, r^2= 5.4D-01 14064 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14065 ----- ------------ --------------- ----- ------------ --------------- 14066 3 2.598868 1 Ne s 10 -1.404996 1 Ne dxx 14067 13 -1.404996 1 Ne dyy 15 -1.404996 1 Ne dzz 14068 1 -0.438168 1 Ne s 2 0.424305 1 Ne s 14069 14070 ----------------------- 14071 Performance information 14072 ----------------------- 14073 14074 Timer overhead = 4.00D-07 seconds/call 14075 14076 Nr. of calls CPU time (s) Wall time (s) GFlops 14077 --------------- ------------------- ------------------------------ ------------------- 14078Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 14079dft: 1-e 4 4 4 0.0 0.0 0.0 1.76E-4 1.77E-4 1.78E-4 4.45E-5 0.0 0.0 0.0 14080dft: gues 1 1 1 2.20E-2 2.30E-2 2.40E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 14081dft: xc 4 4 4 3.70E-2 3.92E-2 4.10E-2 4.12E-2 4.12E-2 4.12E-2 1.03E-2 0.0 0.0 0.0 14082dft:xcrho 24 34 40 1.00E-3 2.25E-3 3.00E-3 1.78E-3 1.85E-3 2.01E-3 5.02E-5 0.0 0.0 0.0 14083dft:tabcd 24 34 40 9.99E-4 1.50E-3 2.00E-3 1.25E-3 1.29E-3 1.37E-3 3.44E-5 0.0 0.0 0.0 14084dft:ebf 24 34 40 1.00E-3 1.50E-3 2.00E-3 1.63E-3 1.70E-3 1.87E-3 4.69E-5 0.0 0.0 0.0 14085dft:excf 24 34 40 0.0 1.50E-3 4.00E-3 1.97E-3 2.05E-3 2.25E-3 5.63E-5 0.0 0.0 0.0 14086dft:diag 5 5 5 0.0 0.0 0.0 2.37E-4 2.37E-4 2.38E-4 4.76E-5 0.0 0.0 0.0 14087dft:vcoul 4 4 4 0.0 0.0 0.0 2.86E-5 2.97E-5 3.05E-5 7.63E-6 0.0 0.0 0.0 14088dft:bld12 4 4 4 0.0 0.0 0.0 3.61E-4 3.61E-4 3.61E-4 9.02E-5 0.0 0.0 0.0 14089dft:diis 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.33E-3 1.33E-3 1.34E-3 3.34E-4 0.0 0.0 0.0 14090dft:fockb 4 4 4 3.70E-2 3.92E-2 4.10E-2 4.16E-2 4.16E-2 4.16E-2 1.04E-2 0.0 0.0 0.0 14091dft:dgemm 33 33 33 0.0 0.0 0.0 7.80E-4 8.08E-4 8.20E-4 2.49E-5 0.0 0.0 0.0 14092dft:scfen 1 1 1 9.99E-4 1.50E-3 2.00E-3 2.40E-3 2.40E-3 2.40E-3 2.40E-3 0.0 0.0 0.0 14093dft:scf 1 1 1 6.30E-2 6.67E-2 6.90E-2 7.10E-2 7.10E-2 7.10E-2 7.10E-2 0.0 0.0 0.0 14094dft:total 1 1 1 7.60E-2 7.90E-2 8.10E-2 8.40E-2 8.40E-2 8.40E-2 8.40E-2 0.0 0.0 0.0 14095 14096 The average no. of pstat calls per process was 2.02D+02 14097 with a timing overhead of 8.08D-05s 14098 14099 14100 Task times cpu: 0.1s wall: 0.1s 14101 14102 14103 NWChem Input Module 14104 ------------------- 14105 14106 14107 14108 NWChem DFT Module 14109 ----------------- 14110 14111 14112 14113 14114 Summary of "ao basis" -> "ao basis" (cartesian) 14115 ------------------------------------------------------------------------------ 14116 Tag Description Shells Functions and Types 14117 ---------------- ------------------------------ ------ --------------------- 14118 Ne user specified 6 15 3s2p1d 14119 14120 14121 Caching 1-el integrals 14122 14123 General Information 14124 ------------------- 14125 SCF calculation type: DFT 14126 Wavefunction type: closed shell. 14127 No. of atoms : 1 14128 No. of electrons : 10 14129 Alpha electrons : 5 14130 Beta electrons : 5 14131 Charge : 0 14132 Spin multiplicity: 1 14133 Use of symmetry is: off; symmetry adaption is: off 14134 Maximum number of iterations: 30 14135 AO basis - number of functions: 15 14136 number of shells: 6 14137 Convergence on energy requested: 1.00D-06 14138 Convergence on density requested: 1.00D-05 14139 Convergence on gradient requested: 5.00D-04 14140 14141 XC Information 14142 -------------- 14143 Slater Exchange Functional 1.000 local 14144 VWN V Correlation Functional 1.000 local 14145 14146 Grid Information 14147 ---------------- 14148 Grid used for XC integration: medium 14149 Radial quadrature: Mura-Knowles 14150 Angular quadrature: Lebedev. 14151 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 14152 --- ---------- --------- --------- --------- 14153 Ne 0.50 49 3.0 434 14154 Grid pruning is: on 14155 Number of quadrature shells: 49 14156 Spatial weights used: Erf1 14157 14158 Convergence Information 14159 ----------------------- 14160 Convergence aids based upon iterative change in 14161 total energy or number of iterations. 14162 Levelshifting, if invoked, occurs when the 14163 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 14164 DIIS, if invoked, will attempt to extrapolate 14165 using up to (NFOCK): 10 stored Fock matrices. 14166 14167 Damping( 0%) Levelshifting(0.5) DIIS 14168 --------------- ------------------- --------------- 14169 dE on: start ASAP start 14170 dE off: 2 iters 30 iters 30 iters 14171 14172 14173 Screening Tolerance Information 14174 ------------------------------- 14175 Density screening/tol_rho: 1.00D-10 14176 AO Gaussian exp screening on grid/accAOfunc: 14 14177 CD Gaussian exp screening on grid/accCDfunc: 20 14178 XC Gaussian exp screening on grid/accXCfunc: 20 14179 Schwarz screening/accCoul: 1.00D-08 14180 14181 ================================== 14182 === Current Density Functional === 14183 ================================== 14184 14185 1.00000000 Hartree-Fock Exchange 14186 1.00000000 Perdew86 Correlation (JP Perdew, Phys.Rev. B 33, 8822 (1986) doi:10.1103/PhysRevB.33.8822) 14187 14188 Superposition of Atomic Density Guess 14189 ------------------------------------- 14190 14191 Sum of atomic energies: -128.50462544 14192 14193 Non-variational initial energy 14194 ------------------------------ 14195 14196 Total energy = -128.504625 14197 1-e energy = -182.542959 14198 2-e energy = 54.038334 14199 HOMO = -0.852610 14200 LUMO = 1.078259 14201 14202 Time after variat. SCF: 4.4 14203 Time prior to 1st pass: 4.4 14204 14205 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 14206 Record size in doubles = 12289 No. of grid_pts per rec = 3070 14207 Max. records in memory = 3 Max. recs in file = 253312716 14208 14209 14210 Memory utilization after 1st SCF pass: 14211 Heap Space remaining (MW): 13.07 13069003 14212 Stack Space remaining (MW): 13.11 13107024 14213 14214 convergence iter energy DeltaE RMS-Dens Diis-err time 14215 ---------------- ----- ----------------- --------- --------- --------- ------ 14216 d= 0,ls=0.0,diis 1 -128.8924526149 -1.29D+02 2.11D-03 2.39D-03 4.4 14217 d= 0,ls=0.0,diis 2 -128.8925846801 -1.32D-04 4.82D-04 3.51D-04 4.5 14218 d= 0,ls=0.0,diis 3 -128.8926059744 -2.13D-05 8.07D-05 5.67D-06 4.5 14219 d= 0,ls=0.0,diis 4 -128.8926064193 -4.45D-07 1.14D-06 3.53D-09 4.5 14220 14221 14222 Total DFT energy = -128.892606419266 14223 One electron energy = -182.646997927726 14224 Coulomb energy = 66.223128044125 14225 Exchange-Corr. energy = -12.468736535665 14226 Nuclear repulsion energy = 0.000000000000 14227 14228 Numeric. integr. density = 9.999999401926 14229 14230 Total iterative time = 0.1s 14231 14232 14233 14234 DFT Final Molecular Orbital Analysis 14235 ------------------------------------ 14236 14237 Vector 1 Occ=2.000000D+00 E=-3.276900D+01 14238 MO Center= -3.0D-18, -8.1D-18, 5.7D-19, r^2= 9.5D-03 14239 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14240 ----- ------------ --------------- ----- ------------ --------------- 14241 1 1.000423 1 Ne s 14242 14243 Vector 2 Occ=2.000000D+00 E=-1.980521D+00 14244 MO Center= -3.2D-17, 7.6D-17, -2.9D-17, r^2= 2.7D-01 14245 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14246 ----- ------------ --------------- ----- ------------ --------------- 14247 2 0.580485 1 Ne s 3 0.487074 1 Ne s 14248 1 -0.256979 1 Ne s 14249 14250 Vector 3 Occ=2.000000D+00 E=-8.962515D-01 14251 MO Center= 2.1D-17, -3.1D-17, 1.4D-17, r^2= 3.5D-01 14252 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14253 ----- ------------ --------------- ----- ------------ --------------- 14254 6 0.763680 1 Ne pz 9 0.306577 1 Ne pz 14255 5 0.204659 1 Ne py 4 0.169375 1 Ne px 14256 14257 Vector 4 Occ=2.000000D+00 E=-8.962515D-01 14258 MO Center= -3.3D-17, -9.7D-19, 3.4D-17, r^2= 3.5D-01 14259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14260 ----- ------------ --------------- ----- ------------ --------------- 14261 5 0.778165 1 Ne py 8 0.312392 1 Ne py 14262 6 -0.216605 1 Ne pz 14263 14264 Vector 5 Occ=2.000000D+00 E=-8.962515D-01 14265 MO Center= 2.8D-17, 1.2D-17, -2.4D-17, r^2= 3.5D-01 14266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14267 ----- ------------ --------------- ----- ------------ --------------- 14268 4 0.789792 1 Ne px 7 0.317059 1 Ne px 14269 6 -0.153804 1 Ne pz 14270 14271 Vector 6 Occ=0.000000D+00 E= 1.050372D+00 14272 MO Center= -9.2D-18, -1.6D-17, -2.1D-17, r^2= 1.1D+00 14273 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14274 ----- ------------ --------------- ----- ------------ --------------- 14275 9 1.036327 1 Ne pz 6 -0.752867 1 Ne pz 14276 8 0.294658 1 Ne py 5 -0.214062 1 Ne py 14277 14278 Vector 7 Occ=0.000000D+00 E= 1.050372D+00 14279 MO Center= -5.7D-17, 7.1D-17, -7.2D-18, r^2= 1.1D+00 14280 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14281 ----- ------------ --------------- ----- ------------ --------------- 14282 8 0.808020 1 Ne py 7 -0.669767 1 Ne px 14283 5 -0.587007 1 Ne py 4 0.486569 1 Ne px 14284 9 -0.244630 1 Ne pz 6 0.177718 1 Ne pz 14285 14286 Vector 8 Occ=0.000000D+00 E= 1.050372D+00 14287 MO Center= -4.2D-17, -6.4D-17, 3.0D-17, r^2= 1.1D+00 14288 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14289 ----- ------------ --------------- ----- ------------ --------------- 14290 7 0.843925 1 Ne px 8 0.649313 1 Ne py 14291 4 -0.613091 1 Ne px 5 -0.471710 1 Ne py 14292 9 -0.165862 1 Ne pz 14293 14294 Vector 9 Occ=0.000000D+00 E= 1.300450D+00 14295 MO Center= 1.2D-16, 8.9D-17, -5.9D-17, r^2= 9.4D-01 14296 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14297 ----- ------------ --------------- ----- ------------ --------------- 14298 3 2.679469 1 Ne s 2 -1.464785 1 Ne s 14299 10 -0.574570 1 Ne dxx 13 -0.574570 1 Ne dyy 14300 15 -0.574570 1 Ne dzz 14301 14302 Vector 10 Occ=0.000000D+00 E= 2.977247D+00 14303 MO Center= 6.8D-17, -1.0D-16, 6.4D-17, r^2= 4.1D-01 14304 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14305 ----- ------------ --------------- ----- ------------ --------------- 14306 11 1.350985 1 Ne dxy 12 -0.838452 1 Ne dxz 14307 14 0.661861 1 Ne dyz 14308 14309 Vector 11 Occ=0.000000D+00 E= 2.977247D+00 14310 MO Center= 2.6D-18, 1.2D-16, 1.1D-16, r^2= 4.1D-01 14311 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14312 ----- ------------ --------------- ----- ------------ --------------- 14313 14 1.495988 1 Ne dyz 12 0.536284 1 Ne dxz 14314 10 -0.344347 1 Ne dxx 11 -0.330537 1 Ne dxy 14315 13 0.220751 1 Ne dyy 14316 14317 Vector 12 Occ=0.000000D+00 E= 2.977247D+00 14318 MO Center= -6.6D-17, -6.9D-17, -1.1D-16, r^2= 4.1D-01 14319 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14320 ----- ------------ --------------- ----- ------------ --------------- 14321 12 1.362894 1 Ne dxz 11 0.767757 1 Ne dxy 14322 10 0.425710 1 Ne dxx 13 -0.260368 1 Ne dyy 14323 15 -0.165342 1 Ne dzz 14324 14325 Vector 13 Occ=0.000000D+00 E= 2.977247D+00 14326 MO Center= 5.7D-17, 1.5D-16, -5.2D-17, r^2= 4.1D-01 14327 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14328 ----- ------------ --------------- ----- ------------ --------------- 14329 10 0.743471 1 Ne dxx 13 -0.720765 1 Ne dyy 14330 11 -0.632906 1 Ne dxy 14 0.555531 1 Ne dyz 14331 12 -0.381161 1 Ne dxz 14332 14333 Vector 14 Occ=0.000000D+00 E= 2.977247D+00 14334 MO Center= -1.6D-17, -4.0D-17, 5.5D-17, r^2= 4.1D-01 14335 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14336 ----- ------------ --------------- ----- ------------ --------------- 14337 15 0.974522 1 Ne dzz 13 -0.603164 1 Ne dyy 14338 10 -0.371357 1 Ne dxx 11 0.274889 1 Ne dxy 14339 14340 Vector 15 Occ=0.000000D+00 E= 5.305813D+00 14341 MO Center= -1.6D-17, 2.0D-17, 2.8D-18, r^2= 5.4D-01 14342 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14343 ----- ------------ --------------- ----- ------------ --------------- 14344 3 2.599770 1 Ne s 10 -1.405085 1 Ne dxx 14345 13 -1.405085 1 Ne dyy 15 -1.405085 1 Ne dzz 14346 1 -0.438391 1 Ne s 2 0.424566 1 Ne s 14347 14348 ----------------------- 14349 Performance information 14350 ----------------------- 14351 14352 Timer overhead = 4.00D-07 seconds/call 14353 14354 Nr. of calls CPU time (s) Wall time (s) GFlops 14355 --------------- ------------------- ------------------------------ ------------------- 14356Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 14357dft: 1-e 4 4 4 0.0 0.0 0.0 1.81E-4 1.81E-4 1.82E-4 4.54E-5 0.0 0.0 0.0 14358dft: gues 1 1 1 1.80E-2 2.12E-2 2.30E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 14359dft: xc 4 4 4 5.30E-2 5.45E-2 5.50E-2 5.70E-2 5.70E-2 5.70E-2 1.42E-2 0.0 0.0 0.0 14360dft:xcrho 28 34 40 4.00E-3 4.25E-3 5.00E-3 3.89E-3 4.03E-3 4.19E-3 1.05E-4 0.0 0.0 0.0 14361dft:tabcd 28 34 40 4.00E-3 5.25E-3 7.00E-3 4.99E-3 5.29E-3 6.03E-3 1.51E-4 0.0 0.0 0.0 14362dft:ebf 28 34 40 2.00E-3 3.25E-3 5.00E-3 4.80E-3 5.06E-3 5.65E-3 1.41E-4 0.0 0.0 0.0 14363dft:excf 28 34 40 5.00E-3 5.50E-3 6.00E-3 5.69E-3 5.86E-3 6.11E-3 1.53E-4 0.0 0.0 0.0 14364dft:diag 5 5 5 0.0 0.0 0.0 2.41E-4 2.42E-4 2.42E-4 4.84E-5 0.0 0.0 0.0 14365dft:vcoul 4 4 4 0.0 0.0 0.0 2.67E-5 2.85E-5 2.98E-5 7.45E-6 0.0 0.0 0.0 14366dft:bld12 4 4 4 0.0 0.0 0.0 3.77E-4 3.78E-4 3.79E-4 9.47E-5 0.0 0.0 0.0 14367dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 1.37E-3 1.38E-3 1.38E-3 3.44E-4 0.0 0.0 0.0 14368dft:fockb 4 4 4 5.30E-2 5.45E-2 5.50E-2 5.73E-2 5.73E-2 5.73E-2 1.43E-2 0.0 0.0 0.0 14369dft:dgemm 33 33 33 1.00E-3 1.00E-3 1.00E-3 8.14E-4 8.48E-4 8.61E-4 2.61E-5 0.0 0.0 0.0 14370dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 2.47E-3 2.47E-3 2.47E-3 2.47E-3 0.0 0.0 0.0 14371dft:scf 1 1 1 7.70E-2 8.20E-2 8.50E-2 8.69E-2 8.69E-2 8.69E-2 8.69E-2 0.0 0.0 0.0 14372dft:total 1 1 1 8.90E-2 9.45E-2 9.80E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 14373 14374 The average no. of pstat calls per process was 2.02D+02 14375 with a timing overhead of 8.08D-05s 14376 14377 14378 Task times cpu: 0.1s wall: 0.1s 14379 14380 14381 NWChem Input Module 14382 ------------------- 14383 14384 14385 14386 NWChem DFT Module 14387 ----------------- 14388 14389 14390 14391 14392 Summary of "ao basis" -> "ao basis" (cartesian) 14393 ------------------------------------------------------------------------------ 14394 Tag Description Shells Functions and Types 14395 ---------------- ------------------------------ ------ --------------------- 14396 Ne user specified 6 15 3s2p1d 14397 14398 14399 Caching 1-el integrals 14400 14401 General Information 14402 ------------------- 14403 SCF calculation type: DFT 14404 Wavefunction type: closed shell. 14405 No. of atoms : 1 14406 No. of electrons : 10 14407 Alpha electrons : 5 14408 Beta electrons : 5 14409 Charge : 0 14410 Spin multiplicity: 1 14411 Use of symmetry is: off; symmetry adaption is: off 14412 Maximum number of iterations: 30 14413 AO basis - number of functions: 15 14414 number of shells: 6 14415 Convergence on energy requested: 1.00D-06 14416 Convergence on density requested: 1.00D-05 14417 Convergence on gradient requested: 5.00D-04 14418 14419 XC Information 14420 -------------- 14421 Slater Exchange Functional 1.000 local 14422 VWN V Correlation Functional 1.000 local 14423 14424 Grid Information 14425 ---------------- 14426 Grid used for XC integration: medium 14427 Radial quadrature: Mura-Knowles 14428 Angular quadrature: Lebedev. 14429 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 14430 --- ---------- --------- --------- --------- 14431 Ne 0.50 49 3.0 434 14432 Grid pruning is: on 14433 Number of quadrature shells: 49 14434 Spatial weights used: Erf1 14435 14436 Convergence Information 14437 ----------------------- 14438 Convergence aids based upon iterative change in 14439 total energy or number of iterations. 14440 Levelshifting, if invoked, occurs when the 14441 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 14442 DIIS, if invoked, will attempt to extrapolate 14443 using up to (NFOCK): 10 stored Fock matrices. 14444 14445 Damping( 0%) Levelshifting(0.5) DIIS 14446 --------------- ------------------- --------------- 14447 dE on: start ASAP start 14448 dE off: 2 iters 30 iters 30 iters 14449 14450 14451 Screening Tolerance Information 14452 ------------------------------- 14453 Density screening/tol_rho: 1.00D-10 14454 AO Gaussian exp screening on grid/accAOfunc: 14 14455 CD Gaussian exp screening on grid/accCDfunc: 20 14456 XC Gaussian exp screening on grid/accXCfunc: 20 14457 Schwarz screening/accCoul: 1.00D-08 14458 14459 ================================== 14460 === Current Density Functional === 14461 ================================== 14462 14463 1.00000000 Hartree-Fock Exchange 14464 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) 14465 14466 Superposition of Atomic Density Guess 14467 ------------------------------------- 14468 14469 Sum of atomic energies: -128.50462544 14470 14471 Non-variational initial energy 14472 ------------------------------ 14473 14474 Total energy = -128.504625 14475 1-e energy = -182.542959 14476 2-e energy = 54.038334 14477 HOMO = -0.852610 14478 LUMO = 1.078259 14479 14480 Time after variat. SCF: 4.5 14481 Time prior to 1st pass: 4.5 14482 14483 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 14484 Record size in doubles = 12289 No. of grid_pts per rec = 3070 14485 Max. records in memory = 3 Max. recs in file = 253312716 14486 14487 14488 Memory utilization after 1st SCF pass: 14489 Heap Space remaining (MW): 13.07 13069003 14490 Stack Space remaining (MW): 13.11 13107024 14491 14492 convergence iter energy DeltaE RMS-Dens Diis-err time 14493 ---------------- ----- ----------------- --------- --------- --------- ------ 14494 d= 0,ls=0.0,diis 1 -128.8858423488 -1.29D+02 2.80D-03 3.69D-03 4.5 14495 d= 0,ls=0.0,diis 2 -128.8860879086 -2.46D-04 6.49D-04 7.23D-04 4.5 14496 d= 0,ls=0.0,diis 3 -128.8861320346 -4.41D-05 8.14D-05 4.24D-06 4.6 14497 d= 0,ls=0.0,diis 4 -128.8861323742 -3.40D-07 2.19D-06 3.79D-09 4.6 14498 14499 14500 Total DFT energy = -128.886132374243 14501 One electron energy = -182.686373142460 14502 Coulomb energy = 66.268241566009 14503 Exchange-Corr. energy = -12.468000797792 14504 Nuclear repulsion energy = 0.000000000000 14505 14506 Numeric. integr. density = 9.999999406577 14507 14508 Total iterative time = 0.1s 14509 14510 14511 14512 DFT Final Molecular Orbital Analysis 14513 ------------------------------------ 14514 14515 Vector 1 Occ=2.000000D+00 E=-3.275909D+01 14516 MO Center= 2.0D-18, 4.0D-18, -6.7D-19, r^2= 9.5D-03 14517 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14518 ----- ------------ --------------- ----- ------------ --------------- 14519 1 1.000354 1 Ne s 14520 14521 Vector 2 Occ=2.000000D+00 E=-1.976764D+00 14522 MO Center= 2.9D-17, -9.1D-17, 3.1D-17, r^2= 2.7D-01 14523 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14524 ----- ------------ --------------- ----- ------------ --------------- 14525 2 0.580841 1 Ne s 3 0.485325 1 Ne s 14526 1 -0.256918 1 Ne s 14527 14528 Vector 3 Occ=2.000000D+00 E=-8.933970D-01 14529 MO Center= 4.6D-18, -4.8D-17, 6.4D-17, r^2= 3.5D-01 14530 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14531 ----- ------------ --------------- ----- ------------ --------------- 14532 4 0.711374 1 Ne px 5 0.352714 1 Ne py 14533 7 0.284139 1 Ne px 6 0.157515 1 Ne pz 14534 14535 Vector 4 Occ=2.000000D+00 E=-8.933970D-01 14536 MO Center= -6.3D-17, 6.8D-17, 1.2D-17, r^2= 3.5D-01 14537 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14538 ----- ------------ --------------- ----- ------------ --------------- 14539 5 0.681898 1 Ne py 4 -0.383946 1 Ne px 14540 8 0.272366 1 Ne py 6 0.207054 1 Ne pz 14541 7 -0.153357 1 Ne px 14542 14543 Vector 5 Occ=2.000000D+00 E=-8.933970D-01 14544 MO Center= -1.9D-17, 3.7D-17, -3.2D-17, r^2= 3.5D-01 14545 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14546 ----- ------------ --------------- ----- ------------ --------------- 14547 6 0.766543 1 Ne pz 9 0.306175 1 Ne pz 14548 5 -0.256668 1 Ne py 14549 14550 Vector 6 Occ=0.000000D+00 E= 1.056320D+00 14551 MO Center= 1.3D-17, -6.6D-19, -4.3D-17, r^2= 1.1D+00 14552 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14553 ----- ------------ --------------- ----- ------------ --------------- 14554 9 0.914623 1 Ne pz 6 -0.663409 1 Ne pz 14555 8 -0.508671 1 Ne py 5 0.368957 1 Ne py 14556 7 -0.258588 1 Ne px 4 0.187563 1 Ne px 14557 14558 Vector 7 Occ=0.000000D+00 E= 1.056320D+00 14559 MO Center= -1.1D-16, -2.1D-16, -9.7D-17, r^2= 1.1D+00 14560 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14561 ----- ------------ --------------- ----- ------------ --------------- 14562 8 0.825309 1 Ne py 5 -0.598626 1 Ne py 14563 9 0.570503 1 Ne pz 6 -0.413806 1 Ne pz 14564 7 0.394388 1 Ne px 4 -0.286064 1 Ne px 14565 14566 Vector 8 Occ=0.000000D+00 E= 1.056320D+00 14567 MO Center= 9.7D-17, -9.4D-17, 4.8D-17, r^2= 1.1D+00 14568 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14569 ----- ------------ --------------- ----- ------------ --------------- 14570 7 0.969402 1 Ne px 4 -0.703142 1 Ne px 14571 8 -0.471454 1 Ne py 5 0.341962 1 Ne py 14572 14573 Vector 9 Occ=0.000000D+00 E= 1.307843D+00 14574 MO Center= -6.8D-17, 2.3D-16, 1.7D-16, r^2= 9.4D-01 14575 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14576 ----- ------------ --------------- ----- ------------ --------------- 14577 3 2.678769 1 Ne s 2 -1.464730 1 Ne s 14578 10 -0.574099 1 Ne dxx 13 -0.574099 1 Ne dyy 14579 15 -0.574099 1 Ne dzz 14580 14581 Vector 10 Occ=0.000000D+00 E= 2.980209D+00 14582 MO Center= -9.0D-17, 6.9D-17, -5.4D-17, r^2= 4.1D-01 14583 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14584 ----- ------------ --------------- ----- ------------ --------------- 14585 14 1.036958 1 Ne dyz 12 -0.851315 1 Ne dxz 14586 11 0.822350 1 Ne dxy 10 -0.378863 1 Ne dxx 14587 13 0.342000 1 Ne dyy 14588 14589 Vector 11 Occ=0.000000D+00 E= 2.980209D+00 14590 MO Center= 3.4D-17, 2.3D-16, -7.2D-17, r^2= 4.1D-01 14591 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14592 ----- ------------ --------------- ----- ------------ --------------- 14593 13 -0.817276 1 Ne dyy 10 0.750366 1 Ne dxx 14594 11 0.480542 1 Ne dxy 14 0.459876 1 Ne dyz 14595 12 -0.294381 1 Ne dxz 14596 14597 Vector 12 Occ=0.000000D+00 E= 2.980209D+00 14598 MO Center= 6.8D-17, 5.5D-17, -1.2D-16, r^2= 4.1D-01 14599 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14600 ----- ------------ --------------- ----- ------------ --------------- 14601 12 1.309895 1 Ne dxz 14 1.126829 1 Ne dyz 14602 14603 Vector 13 Occ=0.000000D+00 E= 2.980209D+00 14604 MO Center= 2.4D-17, -7.1D-17, -3.3D-17, r^2= 4.1D-01 14605 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14606 ----- ------------ --------------- ----- ------------ --------------- 14607 11 1.442638 1 Ne dxy 12 0.681427 1 Ne dxz 14608 14 -0.660933 1 Ne dyz 14609 14610 Vector 14 Occ=0.000000D+00 E= 2.980209D+00 14611 MO Center= 1.4D-17, 4.6D-17, -2.8D-18, r^2= 4.1D-01 14612 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14613 ----- ------------ --------------- ----- ------------ --------------- 14614 15 0.996300 1 Ne dzz 10 -0.539926 1 Ne dxx 14615 13 -0.456374 1 Ne dyy 14616 14617 Vector 15 Occ=0.000000D+00 E= 5.312152D+00 14618 MO Center= 5.4D-18, -9.7D-18, 4.6D-18, r^2= 5.4D-01 14619 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14620 ----- ------------ --------------- ----- ------------ --------------- 14621 3 2.600819 1 Ne s 10 -1.405272 1 Ne dxx 14622 13 -1.405272 1 Ne dyy 15 -1.405272 1 Ne dzz 14623 1 -0.438584 1 Ne s 2 0.424268 1 Ne s 14624 14625 ----------------------- 14626 Performance information 14627 ----------------------- 14628 14629 Timer overhead = 5.00D-07 seconds/call 14630 14631 Nr. of calls CPU time (s) Wall time (s) GFlops 14632 --------------- ------------------- ------------------------------ ------------------- 14633Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 14634dft: 1-e 4 4 4 0.0 0.0 0.0 1.80E-4 1.81E-4 1.81E-4 4.53E-5 0.0 0.0 0.0 14635dft: gues 1 1 1 2.10E-2 2.25E-2 2.30E-2 2.33E-2 2.33E-2 2.33E-2 2.33E-2 0.0 0.0 0.0 14636dft: xc 4 4 4 5.40E-2 5.55E-2 5.70E-2 5.83E-2 5.83E-2 5.83E-2 1.46E-2 0.0 0.0 0.0 14637dft:xcrho 28 34 40 2.00E-3 3.50E-3 6.00E-3 3.88E-3 4.02E-3 4.15E-3 1.04E-4 0.0 0.0 0.0 14638dft:tabcd 28 34 40 1.00E-3 3.25E-3 5.00E-3 4.95E-3 5.06E-3 5.26E-3 1.32E-4 0.0 0.0 0.0 14639dft:ebf 28 34 40 2.00E-3 5.50E-3 1.00E-2 4.82E-3 5.08E-3 5.68E-3 1.42E-4 0.0 0.0 0.0 14640dft:excf 28 34 40 7.00E-3 9.50E-3 1.10E-2 7.86E-3 8.05E-3 8.34E-3 2.08E-4 0.0 0.0 0.0 14641dft:diag 5 5 5 1.00E-3 1.75E-3 2.00E-3 2.49E-4 2.50E-4 2.51E-4 5.01E-5 0.0 0.0 0.0 14642dft:vcoul 4 4 4 0.0 0.0 0.0 2.84E-5 2.93E-5 3.12E-5 7.81E-6 0.0 0.0 0.0 14643dft:bld12 4 4 4 0.0 0.0 0.0 3.76E-4 3.78E-4 3.80E-4 9.50E-5 0.0 0.0 0.0 14644dft:diis 4 4 4 0.0 0.0 0.0 1.35E-3 1.36E-3 1.36E-3 3.40E-4 0.0 0.0 0.0 14645dft:fockb 4 4 4 5.40E-2 5.55E-2 5.70E-2 5.86E-2 5.86E-2 5.86E-2 1.47E-2 0.0 0.0 0.0 14646dft:dgemm 33 33 33 0.0 0.0 0.0 7.98E-4 8.29E-4 8.42E-4 2.55E-5 0.0 0.0 0.0 14647dft:scfen 1 1 1 1.00E-3 1.50E-3 2.00E-3 2.43E-3 2.43E-3 2.43E-3 2.43E-3 0.0 0.0 0.0 14648dft:scf 1 1 1 8.10E-2 8.32E-2 8.60E-2 8.82E-2 8.82E-2 8.82E-2 8.82E-2 0.0 0.0 0.0 14649dft:total 1 1 1 9.30E-2 9.47E-2 9.80E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 14650 14651 The average no. of pstat calls per process was 2.02D+02 14652 with a timing overhead of 1.01D-04s 14653 14654 14655 Task times cpu: 0.1s wall: 0.1s 14656 14657 14658 NWChem Input Module 14659 ------------------- 14660 14661 14662 14663 NWChem DFT Module 14664 ----------------- 14665 14666 14667 14668 14669 Summary of "ao basis" -> "ao basis" (cartesian) 14670 ------------------------------------------------------------------------------ 14671 Tag Description Shells Functions and Types 14672 ---------------- ------------------------------ ------ --------------------- 14673 Ne user specified 6 15 3s2p1d 14674 14675 14676 Caching 1-el integrals 14677 14678 General Information 14679 ------------------- 14680 SCF calculation type: DFT 14681 Wavefunction type: closed shell. 14682 No. of atoms : 1 14683 No. of electrons : 10 14684 Alpha electrons : 5 14685 Beta electrons : 5 14686 Charge : 0 14687 Spin multiplicity: 1 14688 Use of symmetry is: off; symmetry adaption is: off 14689 Maximum number of iterations: 30 14690 AO basis - number of functions: 15 14691 number of shells: 6 14692 Convergence on energy requested: 1.00D-06 14693 Convergence on density requested: 1.00D-05 14694 Convergence on gradient requested: 5.00D-04 14695 14696 XC Information 14697 -------------- 14698 Slater Exchange Functional 1.000 local 14699 VWN V Correlation Functional 1.000 local 14700 14701 Grid Information 14702 ---------------- 14703 Grid used for XC integration: medium 14704 Radial quadrature: Mura-Knowles 14705 Angular quadrature: Lebedev. 14706 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 14707 --- ---------- --------- --------- --------- 14708 Ne 0.50 49 3.0 434 14709 Grid pruning is: on 14710 Number of quadrature shells: 49 14711 Spatial weights used: Erf1 14712 14713 Convergence Information 14714 ----------------------- 14715 Convergence aids based upon iterative change in 14716 total energy or number of iterations. 14717 Levelshifting, if invoked, occurs when the 14718 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 14719 DIIS, if invoked, will attempt to extrapolate 14720 using up to (NFOCK): 10 stored Fock matrices. 14721 14722 Damping( 0%) Levelshifting(0.5) DIIS 14723 --------------- ------------------- --------------- 14724 dE on: start ASAP start 14725 dE off: 2 iters 30 iters 30 iters 14726 14727 14728 Screening Tolerance Information 14729 ------------------------------- 14730 Density screening/tol_rho: 1.00D-10 14731 AO Gaussian exp screening on grid/accAOfunc: 14 14732 CD Gaussian exp screening on grid/accCDfunc: 20 14733 XC Gaussian exp screening on grid/accXCfunc: 20 14734 Schwarz screening/accCoul: 1.00D-08 14735 14736 ================================== 14737 === Current Density Functional === 14738 ================================== 14739 14740 1.00000000 Hartree-Fock Exchange 14741 1.00000000 OP Correlation (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) 14742 14743 Superposition of Atomic Density Guess 14744 ------------------------------------- 14745 14746 Sum of atomic energies: -128.50462544 14747 14748 Non-variational initial energy 14749 ------------------------------ 14750 14751 Total energy = -128.504625 14752 1-e energy = -182.542959 14753 2-e energy = 54.038334 14754 HOMO = -0.852610 14755 LUMO = 1.078259 14756 14757 Time after variat. SCF: 4.6 14758 Time prior to 1st pass: 4.6 14759 14760 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 14761 Record size in doubles = 12289 No. of grid_pts per rec = 3070 14762 Max. records in memory = 3 Max. recs in file = 253312716 14763 14764 14765 Memory utilization after 1st SCF pass: 14766 Heap Space remaining (MW): 13.07 13069003 14767 Stack Space remaining (MW): 13.11 13107024 14768 14769 convergence iter energy DeltaE RMS-Dens Diis-err time 14770 ---------------- ----- ----------------- --------- --------- --------- ------ 14771 d= 0,ls=0.0,diis 1 -128.8848330084 -1.29D+02 2.27D-03 2.53D-03 4.6 14772 d= 0,ls=0.0,diis 2 -128.8850041248 -1.71D-04 5.74D-04 6.05D-04 4.6 14773 d= 0,ls=0.0,diis 3 -128.8850420729 -3.79D-05 4.72D-05 1.50D-06 4.7 14774 d= 0,ls=0.0,diis 4 -128.8850421621 -8.92D-08 2.22D-06 3.39D-09 4.7 14775 14776 14777 Total DFT energy = -128.885042162073 14778 One electron energy = -182.671951578867 14779 Coulomb energy = 66.251492300506 14780 Exchange-Corr. energy = -12.464582883712 14781 Nuclear repulsion energy = 0.000000000000 14782 14783 Numeric. integr. density = 9.999999405000 14784 14785 Total iterative time = 0.0s 14786 14787 14788 14789 DFT Final Molecular Orbital Analysis 14790 ------------------------------------ 14791 14792 Vector 1 Occ=2.000000D+00 E=-3.276838D+01 14793 MO Center= 2.5D-18, 3.3D-18, -1.3D-18, r^2= 9.5D-03 14794 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14795 ----- ------------ --------------- ----- ------------ --------------- 14796 1 1.000333 1 Ne s 14797 14798 Vector 2 Occ=2.000000D+00 E=-1.967764D+00 14799 MO Center= 5.7D-17, -7.4D-17, -2.7D-17, r^2= 2.7D-01 14800 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14801 ----- ------------ --------------- ----- ------------ --------------- 14802 2 0.580102 1 Ne s 3 0.488716 1 Ne s 14803 1 -0.257201 1 Ne s 14804 14805 Vector 3 Occ=2.000000D+00 E=-8.875597D-01 14806 MO Center= 3.0D-17, 1.1D-16, 1.5D-16, r^2= 3.5D-01 14807 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14808 ----- ------------ --------------- ----- ------------ --------------- 14809 5 0.575986 1 Ne py 6 0.567749 1 Ne pz 14810 8 0.230453 1 Ne py 9 0.227157 1 Ne pz 14811 14812 Vector 4 Occ=2.000000D+00 E=-8.875597D-01 14813 MO Center= -6.8D-17, 4.1D-17, -4.4D-17, r^2= 3.5D-01 14814 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14815 ----- ------------ --------------- ----- ------------ --------------- 14816 4 0.790736 1 Ne px 7 0.316375 1 Ne px 14817 14818 Vector 5 Occ=2.000000D+00 E=-8.875597D-01 14819 MO Center= -3.8D-17, 3.7D-17, -4.6D-17, r^2= 3.5D-01 14820 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14821 ----- ------------ --------------- ----- ------------ --------------- 14822 6 -0.567255 1 Ne pz 5 0.551503 1 Ne py 14823 9 -0.226960 1 Ne pz 8 0.220657 1 Ne py 14824 4 0.169812 1 Ne px 14825 14826 Vector 6 Occ=0.000000D+00 E= 1.054952D+00 14827 MO Center= 6.9D-18, -2.0D-16, -8.1D-17, r^2= 1.1D+00 14828 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14829 ----- ------------ --------------- ----- ------------ --------------- 14830 8 0.994812 1 Ne py 5 -0.721953 1 Ne py 14831 9 0.410550 1 Ne pz 6 -0.297944 1 Ne pz 14832 14833 Vector 7 Occ=0.000000D+00 E= 1.054952D+00 14834 MO Center= -6.0D-17, 1.5D-17, -1.0D-17, r^2= 1.1D+00 14835 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14836 ----- ------------ --------------- ----- ------------ --------------- 14837 9 0.778987 1 Ne pz 7 0.690638 1 Ne px 14838 6 -0.565325 1 Ne pz 4 -0.501209 1 Ne px 14839 8 -0.279415 1 Ne py 5 0.202777 1 Ne py 14840 14841 Vector 8 Occ=0.000000D+00 E= 1.054952D+00 14842 MO Center= 8.7D-17, 4.5D-17, -6.9D-17, r^2= 1.1D+00 14843 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14844 ----- ------------ --------------- ----- ------------ --------------- 14845 7 0.825362 1 Ne px 9 -0.621693 1 Ne pz 14846 4 -0.598980 1 Ne px 6 0.451174 1 Ne pz 14847 8 0.306839 1 Ne py 5 -0.222679 1 Ne py 14848 14849 Vector 9 Occ=0.000000D+00 E= 1.309597D+00 14850 MO Center= -1.2D-16, 1.7D-16, 1.6D-16, r^2= 9.4D-01 14851 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14852 ----- ------------ --------------- ----- ------------ --------------- 14853 3 2.680197 1 Ne s 2 -1.464837 1 Ne s 14854 10 -0.575058 1 Ne dxx 13 -0.575058 1 Ne dyy 14855 15 -0.575058 1 Ne dzz 14856 14857 Vector 10 Occ=0.000000D+00 E= 2.990285D+00 14858 MO Center= 1.3D-16, 5.7D-17, 1.4D-17, r^2= 4.1D-01 14859 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14860 ----- ------------ --------------- ----- ------------ --------------- 14861 13 0.833176 1 Ne dyy 11 0.744302 1 Ne dxy 14862 10 -0.687065 1 Ne dxx 14 -0.212708 1 Ne dyz 14863 12 -0.159973 1 Ne dxz 14864 14865 Vector 11 Occ=0.000000D+00 E= 2.990285D+00 14866 MO Center= 2.1D-18, 3.2D-17, 7.6D-17, r^2= 4.1D-01 14867 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14868 ----- ------------ --------------- ----- ------------ --------------- 14869 14 1.500694 1 Ne dyz 12 -0.658516 1 Ne dxz 14870 11 0.546151 1 Ne dxy 14871 14872 Vector 12 Occ=0.000000D+00 E= 2.990285D+00 14873 MO Center= -2.3D-16, 3.4D-17, 1.5D-16, r^2= 4.1D-01 14874 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14875 ----- ------------ --------------- ----- ------------ --------------- 14876 12 -0.992274 1 Ne dxz 11 0.912105 1 Ne dxy 14877 14 -0.818346 1 Ne dyz 10 0.398244 1 Ne dxx 14878 13 -0.296554 1 Ne dyy 14879 14880 Vector 13 Occ=0.000000D+00 E= 2.990285D+00 14881 MO Center= 6.4D-17, 6.3D-18, 3.4D-17, r^2= 4.1D-01 14882 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14883 ----- ------------ --------------- ----- ------------ --------------- 14884 12 1.185703 1 Ne dxz 11 1.145120 1 Ne dxy 14885 13 -0.292157 1 Ne dyy 15 0.221239 1 Ne dzz 14886 14887 Vector 14 Occ=0.000000D+00 E= 2.990285D+00 14888 MO Center= -2.9D-17, -1.8D-17, -4.6D-17, r^2= 4.1D-01 14889 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14890 ----- ------------ --------------- ----- ------------ --------------- 14891 15 0.958563 1 Ne dzz 10 -0.601619 1 Ne dxx 14892 12 -0.387642 1 Ne dxz 13 -0.356944 1 Ne dyy 14893 14 -0.169815 1 Ne dyz 14894 14895 Vector 15 Occ=0.000000D+00 E= 5.314673D+00 14896 MO Center= 2.0D-17, -5.6D-18, 3.5D-18, r^2= 5.4D-01 14897 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14898 ----- ------------ --------------- ----- ------------ --------------- 14899 3 2.598713 1 Ne s 10 -1.404892 1 Ne dxx 14900 13 -1.404892 1 Ne dyy 15 -1.404892 1 Ne dzz 14901 1 -0.438466 1 Ne s 2 0.424908 1 Ne s 14902 14903 ----------------------- 14904 Performance information 14905 ----------------------- 14906 14907 Timer overhead = 5.00D-07 seconds/call 14908 14909 Nr. of calls CPU time (s) Wall time (s) GFlops 14910 --------------- ------------------- ------------------------------ ------------------- 14911Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 14912dft: 1-e 4 4 4 9.99E-4 1.00E-3 1.00E-3 1.87E-4 1.88E-4 1.89E-4 4.72E-5 0.0 0.0 0.0 14913dft: gues 1 1 1 2.10E-2 2.25E-2 2.30E-2 2.33E-2 2.33E-2 2.33E-2 2.33E-2 0.0 0.0 0.0 14914dft: xc 4 4 4 4.60E-2 4.97E-2 5.30E-2 5.43E-2 5.43E-2 5.43E-2 1.36E-2 0.0 0.0 0.0 14915dft:xcrho 28 34 40 2.00E-3 3.25E-3 4.00E-3 3.90E-3 4.03E-3 4.24E-3 1.06E-4 0.0 0.0 0.0 14916dft:tabcd 28 34 40 2.00E-3 3.50E-3 4.00E-3 4.92E-3 5.29E-3 6.11E-3 1.53E-4 0.0 0.0 0.0 14917dft:ebf 28 34 40 5.00E-3 6.50E-3 8.00E-3 4.87E-3 5.05E-3 5.29E-3 1.32E-4 0.0 0.0 0.0 14918dft:excf 28 34 40 4.00E-3 5.25E-3 7.00E-3 3.80E-3 3.98E-3 4.22E-3 1.06E-4 0.0 0.0 0.0 14919dft:diag 5 5 5 0.0 0.0 0.0 2.42E-4 2.42E-4 2.43E-4 4.86E-5 0.0 0.0 0.0 14920dft:vcoul 4 4 4 0.0 0.0 0.0 2.79E-5 2.96E-5 3.08E-5 7.69E-6 0.0 0.0 0.0 14921dft:bld12 4 4 4 0.0 0.0 0.0 3.74E-4 3.74E-4 3.75E-4 9.37E-5 0.0 0.0 0.0 14922dft:diis 4 4 4 2.00E-3 2.00E-3 2.00E-3 1.37E-3 1.38E-3 1.38E-3 3.44E-4 0.0 0.0 0.0 14923dft:fockb 4 4 4 4.70E-2 5.07E-2 5.40E-2 5.47E-2 5.47E-2 5.47E-2 1.37E-2 0.0 0.0 0.0 14924dft:dgemm 33 33 33 0.0 0.0 0.0 7.95E-4 8.26E-4 8.39E-4 2.54E-5 0.0 0.0 0.0 14925dft:scfen 1 1 1 9.99E-4 1.50E-3 2.00E-3 2.43E-3 2.43E-3 2.43E-3 2.43E-3 0.0 0.0 0.0 14926dft:scf 1 1 1 7.30E-2 7.82E-2 8.30E-2 8.42E-2 8.42E-2 8.42E-2 8.42E-2 0.0 0.0 0.0 14927dft:total 1 1 1 8.60E-2 9.10E-2 9.70E-2 9.82E-2 9.82E-2 9.82E-2 9.82E-2 0.0 0.0 0.0 14928 14929 The average no. of pstat calls per process was 2.02D+02 14930 with a timing overhead of 1.01D-04s 14931 14932 14933 Task times cpu: 0.1s wall: 0.1s 14934 14935 14936 NWChem Input Module 14937 ------------------- 14938 14939 14940 14941 NWChem DFT Module 14942 ----------------- 14943 14944 14945 14946 14947 Summary of "ao basis" -> "ao basis" (cartesian) 14948 ------------------------------------------------------------------------------ 14949 Tag Description Shells Functions and Types 14950 ---------------- ------------------------------ ------ --------------------- 14951 Ne user specified 6 15 3s2p1d 14952 14953 14954 Caching 1-el integrals 14955 14956 General Information 14957 ------------------- 14958 SCF calculation type: DFT 14959 Wavefunction type: closed shell. 14960 No. of atoms : 1 14961 No. of electrons : 10 14962 Alpha electrons : 5 14963 Beta electrons : 5 14964 Charge : 0 14965 Spin multiplicity: 1 14966 Use of symmetry is: off; symmetry adaption is: off 14967 Maximum number of iterations: 30 14968 AO basis - number of functions: 15 14969 number of shells: 6 14970 Convergence on energy requested: 1.00D-06 14971 Convergence on density requested: 1.00D-05 14972 Convergence on gradient requested: 5.00D-04 14973 14974 XC Information 14975 -------------- 14976 Slater Exchange Functional 1.000 local 14977 VWN V Correlation Functional 1.000 local 14978 14979 Grid Information 14980 ---------------- 14981 Grid used for XC integration: medium 14982 Radial quadrature: Mura-Knowles 14983 Angular quadrature: Lebedev. 14984 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 14985 --- ---------- --------- --------- --------- 14986 Ne 0.50 49 3.0 434 14987 Grid pruning is: on 14988 Number of quadrature shells: 49 14989 Spatial weights used: Erf1 14990 14991 Convergence Information 14992 ----------------------- 14993 Convergence aids based upon iterative change in 14994 total energy or number of iterations. 14995 Levelshifting, if invoked, occurs when the 14996 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 14997 DIIS, if invoked, will attempt to extrapolate 14998 using up to (NFOCK): 10 stored Fock matrices. 14999 15000 Damping( 0%) Levelshifting(0.5) DIIS 15001 --------------- ------------------- --------------- 15002 dE on: start ASAP start 15003 dE off: 2 iters 30 iters 30 iters 15004 15005 15006 Screening Tolerance Information 15007 ------------------------------- 15008 Density screening/tol_rho: 1.00D-10 15009 AO Gaussian exp screening on grid/accAOfunc: 14 15010 CD Gaussian exp screening on grid/accCDfunc: 20 15011 XC Gaussian exp screening on grid/accXCfunc: 20 15012 Schwarz screening/accCoul: 1.00D-08 15013 15014 ================================== 15015 === Current Density Functional === 15016 ================================== 15017 15018 1.00000000 Hartree-Fock Exchange 15019 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) 15020 15021 Superposition of Atomic Density Guess 15022 ------------------------------------- 15023 15024 Sum of atomic energies: -128.50462544 15025 15026 Non-variational initial energy 15027 ------------------------------ 15028 15029 Total energy = -128.504625 15030 1-e energy = -182.542959 15031 2-e energy = 54.038334 15032 HOMO = -0.852610 15033 LUMO = 1.078259 15034 15035 Time after variat. SCF: 4.7 15036 Time prior to 1st pass: 4.7 15037 15038 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 15039 Record size in doubles = 12289 No. of grid_pts per rec = 3070 15040 Max. records in memory = 3 Max. recs in file = 253312716 15041 15042 15043 Memory utilization after 1st SCF pass: 15044 Heap Space remaining (MW): 13.07 13069003 15045 Stack Space remaining (MW): 13.11 13107024 15046 15047 convergence iter energy DeltaE RMS-Dens Diis-err time 15048 ---------------- ----- ----------------- --------- --------- --------- ------ 15049 d= 0,ls=0.0,diis 1 -128.7583942863 -1.29D+02 1.57D-03 1.17D-03 4.7 15050 d= 0,ls=0.0,diis 2 -128.7584711076 -7.68D-05 3.72D-04 2.37D-04 4.7 15051 d= 0,ls=0.0,diis 3 -128.7584854537 -1.43D-05 4.79D-05 1.64D-06 4.8 15052 d= 0,ls=0.0,diis 4 -128.7584855898 -1.36D-07 1.72D-06 2.34D-09 4.8 15053 15054 15055 Total DFT energy = -128.758485589772 15056 One electron energy = -182.627893119073 15057 Coulomb energy = 66.200696381497 15058 Exchange-Corr. energy = -12.331288852196 15059 Nuclear repulsion energy = 0.000000000000 15060 15061 Numeric. integr. density = 9.999999400272 15062 15063 Total iterative time = 0.1s 15064 15065 15066 15067 DFT Final Molecular Orbital Analysis 15068 ------------------------------------ 15069 15070 Vector 1 Occ=2.000000D+00 E=-3.275907D+01 15071 MO Center= -5.3D-18, -9.9D-18, -8.6D-19, r^2= 9.5D-03 15072 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15073 ----- ------------ --------------- ----- ------------ --------------- 15074 1 1.000340 1 Ne s 15075 15076 Vector 2 Occ=2.000000D+00 E=-1.958652D+00 15077 MO Center= 9.9D-17, 3.0D-17, -3.7D-17, r^2= 2.7D-01 15078 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15079 ----- ------------ --------------- ----- ------------ --------------- 15080 2 0.579336 1 Ne s 3 0.490188 1 Ne s 15081 1 -0.257202 1 Ne s 15082 15083 Vector 3 Occ=2.000000D+00 E=-8.784971D-01 15084 MO Center= -1.6D-17, 2.9D-17, 8.2D-17, r^2= 3.5D-01 15085 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15086 ----- ------------ --------------- ----- ------------ --------------- 15087 6 0.796395 1 Ne pz 9 0.320274 1 Ne pz 15088 15089 Vector 4 Occ=2.000000D+00 E=-8.784971D-01 15090 MO Center= -7.1D-17, 2.9D-17, -4.8D-17, r^2= 3.5D-01 15091 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15092 ----- ------------ --------------- ----- ------------ --------------- 15093 4 0.783070 1 Ne px 7 0.314915 1 Ne px 15094 5 -0.178119 1 Ne py 15095 15096 Vector 5 Occ=2.000000D+00 E=-8.784971D-01 15097 MO Center= 1.1D-17, 2.0D-18, 6.5D-17, r^2= 3.5D-01 15098 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15099 ----- ------------ --------------- ----- ------------ --------------- 15100 5 0.784167 1 Ne py 8 0.315357 1 Ne py 15101 4 0.166320 1 Ne px 15102 15103 Vector 6 Occ=0.000000D+00 E= 1.061604D+00 15104 MO Center= -8.6D-18, 8.4D-17, -3.4D-17, r^2= 1.1D+00 15105 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15106 ----- ------------ --------------- ----- ------------ --------------- 15107 8 1.071919 1 Ne py 5 -0.779150 1 Ne py 15108 15109 Vector 7 Occ=0.000000D+00 E= 1.061604D+00 15110 MO Center= 1.9D-16, 2.6D-17, -1.4D-16, r^2= 1.1D+00 15111 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15112 ----- ------------ --------------- ----- ------------ --------------- 15113 7 0.926596 1 Ne px 4 -0.673518 1 Ne px 15114 9 -0.542900 1 Ne pz 6 0.394620 1 Ne pz 15115 15116 Vector 8 Occ=0.000000D+00 E= 1.061604D+00 15117 MO Center= -2.1D-16, -8.6D-18, -3.1D-16, r^2= 1.1D+00 15118 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15119 ----- ------------ --------------- ----- ------------ --------------- 15120 9 0.930668 1 Ne pz 6 -0.676479 1 Ne pz 15121 7 0.539061 1 Ne px 4 -0.391829 1 Ne px 15122 15123 Vector 9 Occ=0.000000D+00 E= 1.315602D+00 15124 MO Center= 2.2D-17, -4.2D-17, 4.8D-16, r^2= 9.4D-01 15125 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15126 ----- ------------ --------------- ----- ------------ --------------- 15127 3 2.680254 1 Ne s 2 -1.465092 1 Ne s 15128 10 -0.575236 1 Ne dxx 13 -0.575236 1 Ne dyy 15129 15 -0.575236 1 Ne dzz 15130 15131 Vector 10 Occ=0.000000D+00 E= 2.998619D+00 15132 MO Center= 3.8D-17, -1.2D-16, 7.8D-17, r^2= 4.1D-01 15133 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15134 ----- ------------ --------------- ----- ------------ --------------- 15135 14 1.419414 1 Ne dyz 12 -0.866995 1 Ne dxz 15136 11 0.479170 1 Ne dxy 15137 15138 Vector 11 Occ=0.000000D+00 E= 2.998619D+00 15139 MO Center= -3.1D-18, 2.2D-17, 7.1D-17, r^2= 4.1D-01 15140 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15141 ----- ------------ --------------- ----- ------------ --------------- 15142 12 1.162583 1 Ne dxz 14 0.849243 1 Ne dyz 15143 10 -0.486555 1 Ne dxx 11 -0.452279 1 Ne dxy 15144 13 0.299003 1 Ne dyy 15 0.187552 1 Ne dzz 15145 15146 Vector 12 Occ=0.000000D+00 E= 2.998619D+00 15147 MO Center= 2.9D-17, -3.8D-17, 2.1D-17, r^2= 4.1D-01 15148 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15149 ----- ------------ --------------- ----- ------------ --------------- 15150 10 0.786491 1 Ne dxx 13 -0.721204 1 Ne dyy 15151 12 0.506757 1 Ne dxz 14 0.504149 1 Ne dyz 15152 11 -0.450664 1 Ne dxy 15153 15154 Vector 13 Occ=0.000000D+00 E= 2.998619D+00 15155 MO Center= 6.2D-17, -2.6D-17, -1.7D-17, r^2= 4.1D-01 15156 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15157 ----- ------------ --------------- ----- ------------ --------------- 15158 11 1.519465 1 Ne dxy 12 0.714878 1 Ne dxz 15159 13 -0.224893 1 Ne dyy 15 0.191691 1 Ne dzz 15160 15161 Vector 14 Occ=0.000000D+00 E= 2.998619D+00 15162 MO Center= 1.6D-17, 1.2D-16, -1.3D-17, r^2= 4.1D-01 15163 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15164 ----- ------------ --------------- ----- ------------ --------------- 15165 15 0.960790 1 Ne dzz 13 -0.581949 1 Ne dyy 15166 10 -0.378841 1 Ne dxx 12 -0.358979 1 Ne dxz 15167 11 -0.232313 1 Ne dxy 15168 15169 Vector 15 Occ=0.000000D+00 E= 5.322743D+00 15170 MO Center= -1.3D-18, -2.7D-17, 1.7D-17, r^2= 5.4D-01 15171 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15172 ----- ------------ --------------- ----- ------------ --------------- 15173 3 2.598376 1 Ne s 10 -1.404822 1 Ne dxx 15174 13 -1.404822 1 Ne dyy 15 -1.404822 1 Ne dzz 15175 1 -0.438449 1 Ne s 2 0.425074 1 Ne s 15176 15177 ----------------------- 15178 Performance information 15179 ----------------------- 15180 15181 Timer overhead = 5.00D-07 seconds/call 15182 15183 Nr. of calls CPU time (s) Wall time (s) GFlops 15184 --------------- ------------------- ------------------------------ ------------------- 15185Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 15186dft: 1-e 4 4 4 0.0 0.0 0.0 1.77E-4 1.78E-4 1.79E-4 4.48E-5 0.0 0.0 0.0 15187dft: gues 1 1 1 2.10E-2 2.20E-2 2.30E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 15188dft: xc 4 4 4 5.50E-2 5.62E-2 5.80E-2 5.84E-2 5.84E-2 5.84E-2 1.46E-2 0.0 0.0 0.0 15189dft:xcrho 24 34 40 4.00E-3 4.25E-3 5.00E-3 3.95E-3 4.02E-3 4.17E-3 1.04E-4 0.0 0.0 0.0 15190dft:tabcd 24 34 40 9.99E-4 4.25E-3 6.00E-3 4.99E-3 5.07E-3 5.29E-3 1.32E-4 0.0 0.0 0.0 15191dft:ebf 24 34 40 2.00E-3 4.00E-3 6.00E-3 4.78E-3 5.05E-3 5.36E-3 1.34E-4 0.0 0.0 0.0 15192dft:excf 24 34 40 7.00E-3 8.25E-3 9.00E-3 7.96E-3 8.16E-3 8.49E-3 2.12E-4 0.0 0.0 0.0 15193dft:diag 5 5 5 0.0 0.0 0.0 2.42E-4 2.42E-4 2.43E-4 4.85E-5 0.0 0.0 0.0 15194dft:vcoul 4 4 4 0.0 0.0 0.0 2.86E-5 2.94E-5 3.10E-5 7.75E-6 0.0 0.0 0.0 15195dft:bld12 4 4 4 0.0 0.0 0.0 3.71E-4 3.72E-4 3.73E-4 9.32E-5 0.0 0.0 0.0 15196dft:diis 4 4 4 0.0 0.0 0.0 1.36E-3 1.36E-3 1.36E-3 3.40E-4 0.0 0.0 0.0 15197dft:fockb 4 4 4 5.50E-2 5.62E-2 5.80E-2 5.88E-2 5.88E-2 5.88E-2 1.47E-2 0.0 0.0 0.0 15198dft:dgemm 33 33 33 1.00E-3 1.00E-3 1.00E-3 8.02E-4 8.32E-4 8.43E-4 2.55E-5 0.0 0.0 0.0 15199dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.38E-3 2.38E-3 2.38E-3 2.38E-3 0.0 0.0 0.0 15200dft:scf 1 1 1 8.00E-2 8.25E-2 8.70E-2 8.83E-2 8.83E-2 8.83E-2 8.83E-2 0.0 0.0 0.0 15201dft:total 1 1 1 9.20E-2 9.47E-2 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 15202 15203 The average no. of pstat calls per process was 2.02D+02 15204 with a timing overhead of 1.01D-04s 15205 15206 15207 Task times cpu: 0.1s wall: 0.1s 15208 15209 15210 NWChem Input Module 15211 ------------------- 15212 15213 15214 15215 NWChem DFT Module 15216 ----------------- 15217 15218 15219 15220 15221 Summary of "ao basis" -> "ao basis" (cartesian) 15222 ------------------------------------------------------------------------------ 15223 Tag Description Shells Functions and Types 15224 ---------------- ------------------------------ ------ --------------------- 15225 Ne user specified 6 15 3s2p1d 15226 15227 15228 Caching 1-el integrals 15229 15230 General Information 15231 ------------------- 15232 SCF calculation type: DFT 15233 Wavefunction type: closed shell. 15234 No. of atoms : 1 15235 No. of electrons : 10 15236 Alpha electrons : 5 15237 Beta electrons : 5 15238 Charge : 0 15239 Spin multiplicity: 1 15240 Use of symmetry is: off; symmetry adaption is: off 15241 Maximum number of iterations: 30 15242 AO basis - number of functions: 15 15243 number of shells: 6 15244 Convergence on energy requested: 1.00D-06 15245 Convergence on density requested: 1.00D-05 15246 Convergence on gradient requested: 5.00D-04 15247 15248 XC Information 15249 -------------- 15250 Slater Exchange Functional 1.000 local 15251 VWN V Correlation Functional 1.000 local 15252 15253 Grid Information 15254 ---------------- 15255 Grid used for XC integration: medium 15256 Radial quadrature: Mura-Knowles 15257 Angular quadrature: Lebedev. 15258 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 15259 --- ---------- --------- --------- --------- 15260 Ne 0.50 49 3.0 434 15261 Grid pruning is: on 15262 Number of quadrature shells: 49 15263 Spatial weights used: Erf1 15264 15265 Convergence Information 15266 ----------------------- 15267 Convergence aids based upon iterative change in 15268 total energy or number of iterations. 15269 Levelshifting, if invoked, occurs when the 15270 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 15271 DIIS, if invoked, will attempt to extrapolate 15272 using up to (NFOCK): 10 stored Fock matrices. 15273 15274 Damping( 0%) Levelshifting(0.5) DIIS 15275 --------------- ------------------- --------------- 15276 dE on: start ASAP start 15277 dE off: 2 iters 30 iters 30 iters 15278 15279 15280 Screening Tolerance Information 15281 ------------------------------- 15282 Density screening/tol_rho: 1.00D-10 15283 AO Gaussian exp screening on grid/accAOfunc: 14 15284 CD Gaussian exp screening on grid/accCDfunc: 20 15285 XC Gaussian exp screening on grid/accXCfunc: 20 15286 Schwarz screening/accCoul: 1.00D-08 15287 15288 ================================== 15289 === Current Density Functional === 15290 ================================== 15291 15292 1.00000000 Hartree-Fock Exchange 15293 1.00000000 PBE Correlation (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) 15294 15295 Superposition of Atomic Density Guess 15296 ------------------------------------- 15297 15298 Sum of atomic energies: -128.50462544 15299 15300 Non-variational initial energy 15301 ------------------------------ 15302 15303 Total energy = -128.504625 15304 1-e energy = -182.542959 15305 2-e energy = 54.038334 15306 HOMO = -0.852610 15307 LUMO = 1.078259 15308 15309 Time after variat. SCF: 4.8 15310 Time prior to 1st pass: 4.8 15311 15312 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 15313 Record size in doubles = 12289 No. of grid_pts per rec = 3070 15314 Max. records in memory = 3 Max. recs in file = 253312716 15315 15316 15317 Memory utilization after 1st SCF pass: 15318 Heap Space remaining (MW): 13.07 13069003 15319 Stack Space remaining (MW): 13.11 13107024 15320 15321 convergence iter energy DeltaE RMS-Dens Diis-err time 15322 ---------------- ----- ----------------- --------- --------- --------- ------ 15323 d= 0,ls=0.0,diis 1 -128.8544149635 -1.29D+02 2.79D-03 3.57D-03 4.8 15324 d= 0,ls=0.0,diis 2 -128.8546503569 -2.35D-04 6.24D-04 6.39D-04 4.8 15325 d= 0,ls=0.0,diis 3 -128.8546885605 -3.82D-05 9.31D-05 6.34D-06 4.9 15326 d= 0,ls=0.0,diis 4 -128.8546890834 -5.23D-07 2.02D-06 3.22D-09 4.9 15327 15328 15329 Total DFT energy = -128.854689083401 15330 One electron energy = -182.678445577397 15331 Coulomb energy = 66.259068689209 15332 Exchange-Corr. energy = -12.435312195213 15333 Nuclear repulsion energy = 0.000000000000 15334 15335 Numeric. integr. density = 9.999999405758 15336 15337 Total iterative time = 0.1s 15338 15339 15340 15341 DFT Final Molecular Orbital Analysis 15342 ------------------------------------ 15343 15344 Vector 1 Occ=2.000000D+00 E=-3.275152D+01 15345 MO Center= -1.2D-17, -4.3D-18, 3.4D-19, r^2= 9.5D-03 15346 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15347 ----- ------------ --------------- ----- ------------ --------------- 15348 1 1.000347 1 Ne s 15349 15350 Vector 2 Occ=2.000000D+00 E=-1.976158D+00 15351 MO Center= 9.9D-17, -7.8D-17, -3.1D-17, r^2= 2.7D-01 15352 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15353 ----- ------------ --------------- ----- ------------ --------------- 15354 2 0.580848 1 Ne s 3 0.484680 1 Ne s 15355 1 -0.256849 1 Ne s 15356 15357 Vector 3 Occ=2.000000D+00 E=-8.921820D-01 15358 MO Center= -2.1D-17, -5.2D-17, -2.0D-17, r^2= 3.5D-01 15359 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15360 ----- ------------ --------------- ----- ------------ --------------- 15361 6 0.693282 1 Ne pz 5 -0.352679 1 Ne py 15362 9 0.277161 1 Ne pz 4 0.223572 1 Ne px 15363 15364 Vector 4 Occ=2.000000D+00 E=-8.921820D-01 15365 MO Center= 1.5D-17, 7.2D-17, 5.8D-17, r^2= 3.5D-01 15366 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15367 ----- ------------ --------------- ----- ------------ --------------- 15368 5 0.728422 1 Ne py 6 0.333931 1 Ne pz 15369 8 0.291209 1 Ne py 15370 15371 Vector 5 Occ=2.000000D+00 E=-8.921820D-01 15372 MO Center= -2.8D-17, -6.3D-18, 7.2D-17, r^2= 3.5D-01 15373 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15374 ----- ------------ --------------- ----- ------------ --------------- 15375 4 0.769496 1 Ne px 7 0.307630 1 Ne px 15376 6 -0.250713 1 Ne pz 15377 15378 Vector 6 Occ=0.000000D+00 E= 1.058338D+00 15379 MO Center= -1.1D-16, 5.3D-19, 5.5D-17, r^2= 1.1D+00 15380 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15381 ----- ------------ --------------- ----- ------------ --------------- 15382 9 -0.756593 1 Ne pz 7 0.696364 1 Ne px 15383 6 0.548937 1 Ne pz 4 -0.505238 1 Ne px 15384 8 -0.323493 1 Ne py 5 0.234706 1 Ne py 15385 15386 Vector 7 Occ=0.000000D+00 E= 1.058338D+00 15387 MO Center= -1.5D-16, -2.3D-16, -1.9D-17, r^2= 1.1D+00 15388 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15389 ----- ------------ --------------- ----- ------------ --------------- 15390 8 0.879497 1 Ne py 5 -0.638108 1 Ne py 15391 7 0.598320 1 Ne px 4 -0.434103 1 Ne px 15392 9 0.174648 1 Ne pz 15393 15394 Vector 8 Occ=0.000000D+00 E= 1.058338D+00 15395 MO Center= 1.4D-17, -3.6D-17, 1.3D-17, r^2= 1.1D+00 15396 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15397 ----- ------------ --------------- ----- ------------ --------------- 15398 9 0.747709 1 Ne pz 7 0.564884 1 Ne px 15399 6 -0.542491 1 Ne pz 8 -0.532768 1 Ne py 15400 4 -0.409845 1 Ne px 5 0.386543 1 Ne py 15401 15402 Vector 9 Occ=0.000000D+00 E= 1.309675D+00 15403 MO Center= 1.8D-16, 1.8D-16, -1.3D-16, r^2= 9.4D-01 15404 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15405 ----- ------------ --------------- ----- ------------ --------------- 15406 3 2.678698 1 Ne s 2 -1.464712 1 Ne s 15407 10 -0.574044 1 Ne dxx 13 -0.574044 1 Ne dyy 15408 15 -0.574044 1 Ne dzz 15409 15410 Vector 10 Occ=0.000000D+00 E= 2.980151D+00 15411 MO Center= 9.3D-17, -3.3D-17, 1.9D-16, r^2= 4.1D-01 15412 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15413 ----- ------------ --------------- ----- ------------ --------------- 15414 14 1.531310 1 Ne dyz 11 0.795457 1 Ne dxy 15415 15416 Vector 11 Occ=0.000000D+00 E= 2.980151D+00 15417 MO Center= 3.2D-18, 1.2D-16, 9.7D-17, r^2= 4.1D-01 15418 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15419 ----- ------------ --------------- ----- ------------ --------------- 15420 11 1.336965 1 Ne dxy 12 0.845068 1 Ne dxz 15421 14 -0.607461 1 Ne dyz 10 0.201726 1 Ne dxx 15422 15423 Vector 12 Occ=0.000000D+00 E= 2.980151D+00 15424 MO Center= 9.1D-17, 1.0D-16, -8.9D-17, r^2= 4.1D-01 15425 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15426 ----- ------------ --------------- ----- ------------ --------------- 15427 12 1.339185 1 Ne dxz 11 -0.737256 1 Ne dxy 15428 14 0.505458 1 Ne dyz 13 -0.324627 1 Ne dyy 15429 10 0.313477 1 Ne dxx 15430 15431 Vector 13 Occ=0.000000D+00 E= 2.980151D+00 15432 MO Center= 1.6D-16, -4.6D-17, -2.3D-17, r^2= 4.1D-01 15433 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15434 ----- ------------ --------------- ----- ------------ --------------- 15435 10 0.821382 1 Ne dxx 13 -0.762527 1 Ne dyy 15436 12 -0.685949 1 Ne dxz 15437 15438 Vector 14 Occ=0.000000D+00 E= 2.980151D+00 15439 MO Center= 3.1D-17, -1.4D-17, -1.6D-17, r^2= 4.1D-01 15440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15441 ----- ------------ --------------- ----- ------------ --------------- 15442 15 0.986978 1 Ne dzz 13 -0.556527 1 Ne dyy 15443 10 -0.430451 1 Ne dxx 11 0.174384 1 Ne dxy 15444 14 -0.161548 1 Ne dyz 15445 15446 Vector 15 Occ=0.000000D+00 E= 5.313463D+00 15447 MO Center= 2.3D-17, -1.4D-17, 7.5D-19, r^2= 5.4D-01 15448 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15449 ----- ------------ --------------- ----- ------------ --------------- 15450 3 2.601013 1 Ne s 10 -1.405292 1 Ne dxx 15451 13 -1.405292 1 Ne dyy 15 -1.405292 1 Ne dzz 15452 1 -0.438641 1 Ne s 2 0.424320 1 Ne s 15453 15454 ----------------------- 15455 Performance information 15456 ----------------------- 15457 15458 Timer overhead = 4.00D-07 seconds/call 15459 15460 Nr. of calls CPU time (s) Wall time (s) GFlops 15461 --------------- ------------------- ------------------------------ ------------------- 15462Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 15463dft: 1-e 4 4 4 0.0 0.0 0.0 1.80E-4 1.81E-4 1.81E-4 4.53E-5 0.0 0.0 0.0 15464dft: gues 1 1 1 2.20E-2 2.25E-2 2.30E-2 2.33E-2 2.33E-2 2.33E-2 2.33E-2 0.0 0.0 0.0 15465dft: xc 4 4 4 5.10E-2 5.32E-2 5.50E-2 5.70E-2 5.70E-2 5.70E-2 1.42E-2 0.0 0.0 0.0 15466dft:xcrho 24 34 40 9.99E-4 5.25E-3 9.00E-3 3.97E-3 4.06E-3 4.18E-3 1.04E-4 0.0 0.0 0.0 15467dft:tabcd 24 34 40 5.00E-3 6.50E-3 7.00E-3 5.03E-3 5.52E-3 6.03E-3 1.51E-4 0.0 0.0 0.0 15468dft:ebf 24 34 40 1.00E-3 2.50E-3 4.00E-3 4.85E-3 5.08E-3 5.44E-3 1.36E-4 0.0 0.0 0.0 15469dft:excf 24 34 40 1.00E-3 3.75E-3 7.00E-3 5.36E-3 5.45E-3 5.56E-3 1.39E-4 0.0 0.0 0.0 15470dft:diag 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.46E-4 2.48E-4 2.48E-4 4.96E-5 0.0 0.0 0.0 15471dft:vcoul 4 4 4 0.0 0.0 0.0 2.93E-5 3.12E-5 3.22E-5 8.05E-6 0.0 0.0 0.0 15472dft:bld12 4 4 4 0.0 0.0 0.0 3.75E-4 3.76E-4 3.77E-4 9.42E-5 0.0 0.0 0.0 15473dft:diis 4 4 4 0.0 0.0 0.0 1.35E-3 1.35E-3 1.36E-3 3.39E-4 0.0 0.0 0.0 15474dft:fockb 4 4 4 5.10E-2 5.32E-2 5.50E-2 5.73E-2 5.73E-2 5.73E-2 1.43E-2 0.0 0.0 0.0 15475dft:dgemm 33 33 33 1.00E-3 1.00E-3 1.00E-3 8.03E-4 8.34E-4 8.45E-4 2.56E-5 0.0 0.0 0.0 15476dft:scfen 1 1 1 9.99E-4 1.75E-3 2.00E-3 2.40E-3 2.40E-3 2.40E-3 2.40E-3 0.0 0.0 0.0 15477dft:scf 1 1 1 7.80E-2 8.10E-2 8.30E-2 8.68E-2 8.68E-2 8.68E-2 8.68E-2 0.0 0.0 0.0 15478dft:total 1 1 1 8.90E-2 9.27E-2 9.50E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 15479 15480 The average no. of pstat calls per process was 2.02D+02 15481 with a timing overhead of 8.08D-05s 15482 15483 15484 Task times cpu: 0.1s wall: 0.1s 15485 15486 15487 NWChem Input Module 15488 ------------------- 15489 15490 15491 15492 NWChem DFT Module 15493 ----------------- 15494 15495 15496 15497 15498 Summary of "ao basis" -> "ao basis" (cartesian) 15499 ------------------------------------------------------------------------------ 15500 Tag Description Shells Functions and Types 15501 ---------------- ------------------------------ ------ --------------------- 15502 Ne user specified 6 15 3s2p1d 15503 15504 15505 Caching 1-el integrals 15506 15507 General Information 15508 ------------------- 15509 SCF calculation type: DFT 15510 Wavefunction type: closed shell. 15511 No. of atoms : 1 15512 No. of electrons : 10 15513 Alpha electrons : 5 15514 Beta electrons : 5 15515 Charge : 0 15516 Spin multiplicity: 1 15517 Use of symmetry is: off; symmetry adaption is: off 15518 Maximum number of iterations: 30 15519 AO basis - number of functions: 15 15520 number of shells: 6 15521 Convergence on energy requested: 1.00D-06 15522 Convergence on density requested: 1.00D-05 15523 Convergence on gradient requested: 5.00D-04 15524 15525 XC Information 15526 -------------- 15527 Slater Exchange Functional 1.000 local 15528 VWN V Correlation Functional 1.000 local 15529 15530 Grid Information 15531 ---------------- 15532 Grid used for XC integration: medium 15533 Radial quadrature: Mura-Knowles 15534 Angular quadrature: Lebedev. 15535 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 15536 --- ---------- --------- --------- --------- 15537 Ne 0.50 49 3.0 434 15538 Grid pruning is: on 15539 Number of quadrature shells: 49 15540 Spatial weights used: Erf1 15541 15542 Convergence Information 15543 ----------------------- 15544 Convergence aids based upon iterative change in 15545 total energy or number of iterations. 15546 Levelshifting, if invoked, occurs when the 15547 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 15548 DIIS, if invoked, will attempt to extrapolate 15549 using up to (NFOCK): 10 stored Fock matrices. 15550 15551 Damping( 0%) Levelshifting(0.5) DIIS 15552 --------------- ------------------- --------------- 15553 dE on: start ASAP start 15554 dE off: 2 iters 30 iters 30 iters 15555 15556 15557 Screening Tolerance Information 15558 ------------------------------- 15559 Density screening/tol_rho: 1.00D-10 15560 AO Gaussian exp screening on grid/accAOfunc: 14 15561 CD Gaussian exp screening on grid/accCDfunc: 20 15562 XC Gaussian exp screening on grid/accXCfunc: 20 15563 Schwarz screening/accCoul: 1.00D-08 15564 15565 ================================== 15566 === Current Density Functional === 15567 ================================== 15568 15569 1.00000000 Hartree-Fock Exchange 15570 1.00000000 PKZB Correlation (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) 15571 15572 Superposition of Atomic Density Guess 15573 ------------------------------------- 15574 15575 Sum of atomic energies: -128.50462544 15576 15577 Non-variational initial energy 15578 ------------------------------ 15579 15580 Total energy = -128.504625 15581 1-e energy = -182.542959 15582 2-e energy = 54.038334 15583 HOMO = -0.852610 15584 LUMO = 1.078259 15585 15586 Time after variat. SCF: 4.9 15587 Time prior to 1st pass: 4.9 15588 15589 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 15590 Record size in doubles = 12289 No. of grid_pts per rec = 3070 15591 Max. records in memory = 3 Max. recs in file = 253312716 15592 15593 15594 Memory utilization after 1st SCF pass: 15595 Heap Space remaining (MW): 13.07 13069003 15596 Stack Space remaining (MW): 13.11 13107024 15597 15598 convergence iter energy DeltaE RMS-Dens Diis-err time 15599 ---------------- ----- ----------------- --------- --------- --------- ------ 15600 d= 0,ls=0.0,diis 1 -128.8666931725 -1.29D+02 2.67D-03 3.34D-03 4.9 15601 d= 0,ls=0.0,diis 2 -128.8669118593 -2.19D-04 6.06D-04 6.13D-04 4.9 15602 d= 0,ls=0.0,diis 3 -128.8669487691 -3.69D-05 8.53D-05 5.09D-06 5.0 15603 d= 0,ls=0.0,diis 4 -128.8669491866 -4.17D-07 2.02D-06 3.48D-09 5.0 15604 15605 15606 Total DFT energy = -128.866949186578 15607 One electron energy = -182.675932879636 15608 Coulomb energy = 66.256201370936 15609 Exchange-Corr. energy = -12.447217677877 15610 Nuclear repulsion energy = 0.000000000000 15611 15612 Numeric. integr. density = 9.999999405460 15613 15614 Total iterative time = 0.1s 15615 15616 15617 15618 DFT Final Molecular Orbital Analysis 15619 ------------------------------------ 15620 15621 Vector 1 Occ=2.000000D+00 E=-3.275523D+01 15622 MO Center= -4.8D-18, -7.1D-18, 1.8D-18, r^2= 9.5D-03 15623 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15624 ----- ------------ --------------- ----- ------------ --------------- 15625 1 1.000357 1 Ne s 15626 15627 Vector 2 Occ=2.000000D+00 E=-1.977309D+00 15628 MO Center= 1.2D-17, 1.2D-17, -8.3D-17, r^2= 2.7D-01 15629 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15630 ----- ------------ --------------- ----- ------------ --------------- 15631 2 0.580703 1 Ne s 3 0.485426 1 Ne s 15632 1 -0.256899 1 Ne s 15633 15634 Vector 3 Occ=2.000000D+00 E=-8.926786D-01 15635 MO Center= -1.1D-18, -3.8D-17, 8.2D-17, r^2= 3.5D-01 15636 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15637 ----- ------------ --------------- ----- ------------ --------------- 15638 6 0.738906 1 Ne pz 5 -0.329368 1 Ne py 15639 9 0.295496 1 Ne pz 15640 15641 Vector 4 Occ=2.000000D+00 E=-8.926786D-01 15642 MO Center= 4.5D-17, 7.1D-17, 8.0D-17, r^2= 3.5D-01 15643 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15644 ----- ------------ --------------- ----- ------------ --------------- 15645 5 0.636071 1 Ne py 4 0.404045 1 Ne px 15646 6 0.295083 1 Ne pz 8 0.254371 1 Ne py 15647 7 0.161581 1 Ne px 15648 15649 Vector 5 Occ=2.000000D+00 E=-8.926786D-01 15650 MO Center= -5.5D-18, -1.5D-19, 2.4D-17, r^2= 3.5D-01 15651 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15652 ----- ------------ --------------- ----- ------------ --------------- 15653 4 0.700866 1 Ne px 5 -0.376620 1 Ne py 15654 7 0.280283 1 Ne px 8 -0.150614 1 Ne py 15655 15656 Vector 6 Occ=0.000000D+00 E= 1.058620D+00 15657 MO Center= -2.8D-16, -1.3D-16, -1.5D-16, r^2= 1.1D+00 15658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15659 ----- ------------ --------------- ----- ------------ --------------- 15660 7 0.846177 1 Ne px 4 -0.613994 1 Ne px 15661 8 0.472872 1 Ne py 9 0.471518 1 Ne pz 15662 5 -0.343120 1 Ne py 6 -0.342138 1 Ne pz 15663 15664 Vector 7 Occ=0.000000D+00 E= 1.058620D+00 15665 MO Center= -3.9D-17, -6.5D-17, -9.6D-19, r^2= 1.1D+00 15666 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15667 ----- ------------ --------------- ----- ------------ --------------- 15668 8 0.968459 1 Ne py 5 -0.702723 1 Ne py 15669 7 -0.401706 1 Ne px 4 0.291482 1 Ne px 15670 9 -0.250345 1 Ne pz 6 0.181653 1 Ne pz 15671 15672 Vector 8 Occ=0.000000D+00 E= 1.058620D+00 15673 MO Center= 3.1D-16, 3.7D-17, -4.9D-16, r^2= 1.1D+00 15674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15675 ----- ------------ --------------- ----- ------------ --------------- 15676 9 0.936456 1 Ne pz 6 -0.679502 1 Ne pz 15677 7 -0.533451 1 Ne px 4 0.387077 1 Ne px 15678 15679 Vector 9 Occ=0.000000D+00 E= 1.310467D+00 15680 MO Center= -5.9D-17, 2.9D-16, 7.3D-16, r^2= 9.4D-01 15681 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15682 ----- ------------ --------------- ----- ------------ --------------- 15683 3 2.678535 1 Ne s 2 -1.464809 1 Ne s 15684 10 -0.573994 1 Ne dxx 13 -0.573994 1 Ne dyy 15685 15 -0.573994 1 Ne dzz 15686 15687 Vector 10 Occ=0.000000D+00 E= 2.983631D+00 15688 MO Center= 5.2D-17, -4.7D-17, 1.5D-16, r^2= 4.1D-01 15689 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15690 ----- ------------ --------------- ----- ------------ --------------- 15691 14 1.653147 1 Ne dyz 11 0.497430 1 Ne dxy 15692 15693 Vector 11 Occ=0.000000D+00 E= 2.983631D+00 15694 MO Center= 2.0D-17, -4.6D-17, 1.0D-16, r^2= 4.1D-01 15695 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15696 ----- ------------ --------------- ----- ------------ --------------- 15697 12 1.548486 1 Ne dxz 11 -0.748971 1 Ne dxy 15698 14 0.201522 1 Ne dyz 15699 15700 Vector 12 Occ=0.000000D+00 E= 2.983631D+00 15701 MO Center= -4.4D-18, -2.1D-17, -3.7D-17, r^2= 4.1D-01 15702 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15703 ----- ------------ --------------- ----- ------------ --------------- 15704 11 0.874272 1 Ne dxy 10 0.815959 1 Ne dxx 15705 12 0.458577 1 Ne dxz 15 -0.413440 1 Ne dzz 15706 13 -0.402519 1 Ne dyy 14 -0.166947 1 Ne dyz 15707 15708 Vector 13 Occ=0.000000D+00 E= 2.983631D+00 15709 MO Center= 8.8D-17, 2.3D-17, -3.2D-17, r^2= 4.1D-01 15710 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15711 ----- ------------ --------------- ----- ------------ --------------- 15712 11 0.909138 1 Ne dxy 13 0.784638 1 Ne dyy 15713 12 0.484197 1 Ne dxz 10 -0.440088 1 Ne dxx 15714 15 -0.344550 1 Ne dzz 14 -0.287960 1 Ne dyz 15715 15716 Vector 14 Occ=0.000000D+00 E= 2.983631D+00 15717 MO Center= 6.4D-17, -7.4D-17, -1.4D-17, r^2= 4.1D-01 15718 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15719 ----- ------------ --------------- ----- ------------ --------------- 15720 15 0.839849 1 Ne dzz 11 0.775063 1 Ne dxy 15721 13 -0.471477 1 Ne dyy 12 0.396113 1 Ne dxz 15722 10 -0.368372 1 Ne dxx 14 -0.340151 1 Ne dyz 15723 15724 Vector 15 Occ=0.000000D+00 E= 5.317479D+00 15725 MO Center= -2.4D-17, 1.5D-17, 3.5D-18, r^2= 5.4D-01 15726 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15727 ----- ------------ --------------- ----- ------------ --------------- 15728 3 2.601042 1 Ne s 10 -1.405315 1 Ne dxx 15729 13 -1.405315 1 Ne dyy 15 -1.405315 1 Ne dzz 15730 1 -0.438591 1 Ne s 2 0.424184 1 Ne s 15731 15732 ----------------------- 15733 Performance information 15734 ----------------------- 15735 15736 Timer overhead = 5.00D-07 seconds/call 15737 15738 Nr. of calls CPU time (s) Wall time (s) GFlops 15739 --------------- ------------------- ------------------------------ ------------------- 15740Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 15741dft: 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 15742dft: gues 1 1 1 2.20E-2 2.30E-2 2.40E-2 2.37E-2 2.37E-2 2.37E-2 2.37E-2 0.0 0.0 0.0 15743dft: xc 4 4 4 6.10E-2 6.10E-2 6.10E-2 6.43E-2 6.43E-2 6.43E-2 1.61E-2 0.0 0.0 0.0 15744dft:xcrho 24 34 40 8.00E-3 8.75E-3 1.00E-2 8.69E-3 8.92E-3 9.30E-3 2.32E-4 0.0 0.0 0.0 15745dft:tabcd 24 34 40 4.00E-3 5.50E-3 6.00E-3 5.97E-3 6.14E-3 6.38E-3 1.59E-4 0.0 0.0 0.0 15746dft:ebf 24 34 40 4.00E-3 5.25E-3 6.00E-3 4.90E-3 5.13E-3 5.43E-3 1.36E-4 0.0 0.0 0.0 15747dft:excf 24 34 40 7.00E-3 8.00E-3 9.00E-3 7.85E-3 8.11E-3 8.48E-3 2.12E-4 0.0 0.0 0.0 15748dft:diag 5 5 5 0.0 0.0 0.0 2.44E-4 2.45E-4 2.46E-4 4.92E-5 0.0 0.0 0.0 15749dft:vcoul 4 4 4 0.0 0.0 0.0 2.81E-5 2.97E-5 3.03E-5 7.57E-6 0.0 0.0 0.0 15750dft:bld12 4 4 4 0.0 0.0 0.0 3.79E-4 3.79E-4 3.80E-4 9.50E-5 0.0 0.0 0.0 15751dft:diis 4 4 4 1.00E-3 1.75E-3 2.00E-3 1.38E-3 1.38E-3 1.38E-3 3.45E-4 0.0 0.0 0.0 15752dft:fockb 4 4 4 6.10E-2 6.10E-2 6.10E-2 6.46E-2 6.46E-2 6.46E-2 1.62E-2 0.0 0.0 0.0 15753dft:dgemm 33 33 33 0.0 0.0 0.0 7.99E-4 8.33E-4 8.45E-4 2.56E-5 0.0 0.0 0.0 15754dft:scfen 1 1 1 2.00E-3 2.25E-3 3.00E-3 2.45E-3 2.45E-3 2.45E-3 2.45E-3 0.0 0.0 0.0 15755dft:scf 1 1 1 8.90E-2 8.97E-2 9.20E-2 9.45E-2 9.45E-2 9.45E-2 9.45E-2 0.0 0.0 0.0 15756dft:total 1 1 1 0.10 0.10 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 15757 15758 The average no. of pstat calls per process was 2.02D+02 15759 with a timing overhead of 1.01D-04s 15760 15761 15762 Task times cpu: 0.1s wall: 0.1s 15763 15764 15765 NWChem Input Module 15766 ------------------- 15767 15768 15769 15770 NWChem DFT Module 15771 ----------------- 15772 15773 15774 15775 15776 Summary of "ao basis" -> "ao basis" (cartesian) 15777 ------------------------------------------------------------------------------ 15778 Tag Description Shells Functions and Types 15779 ---------------- ------------------------------ ------ --------------------- 15780 Ne user specified 6 15 3s2p1d 15781 15782 15783 Caching 1-el integrals 15784 15785 General Information 15786 ------------------- 15787 SCF calculation type: DFT 15788 Wavefunction type: closed shell. 15789 No. of atoms : 1 15790 No. of electrons : 10 15791 Alpha electrons : 5 15792 Beta electrons : 5 15793 Charge : 0 15794 Spin multiplicity: 1 15795 Use of symmetry is: off; symmetry adaption is: off 15796 Maximum number of iterations: 30 15797 AO basis - number of functions: 15 15798 number of shells: 6 15799 Convergence on energy requested: 1.00D-06 15800 Convergence on density requested: 1.00D-05 15801 Convergence on gradient requested: 5.00D-04 15802 15803 XC Information 15804 -------------- 15805 Slater Exchange Functional 1.000 local 15806 VWN V Correlation Functional 1.000 local 15807 15808 Grid Information 15809 ---------------- 15810 Grid used for XC integration: medium 15811 Radial quadrature: Mura-Knowles 15812 Angular quadrature: Lebedev. 15813 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 15814 --- ---------- --------- --------- --------- 15815 Ne 0.50 49 3.0 434 15816 Grid pruning is: on 15817 Number of quadrature shells: 49 15818 Spatial weights used: Erf1 15819 15820 Convergence Information 15821 ----------------------- 15822 Convergence aids based upon iterative change in 15823 total energy or number of iterations. 15824 Levelshifting, if invoked, occurs when the 15825 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 15826 DIIS, if invoked, will attempt to extrapolate 15827 using up to (NFOCK): 10 stored Fock matrices. 15828 15829 Damping( 0%) Levelshifting(0.5) DIIS 15830 --------------- ------------------- --------------- 15831 dE on: start ASAP start 15832 dE off: 2 iters 30 iters 30 iters 15833 15834 15835 Screening Tolerance Information 15836 ------------------------------- 15837 Density screening/tol_rho: 1.00D-10 15838 AO Gaussian exp screening on grid/accAOfunc: 14 15839 CD Gaussian exp screening on grid/accCDfunc: 20 15840 XC Gaussian exp screening on grid/accXCfunc: 20 15841 Schwarz screening/accCoul: 1.00D-08 15842 15843 ================================== 15844 === Current Density Functional === 15845 ================================== 15846 15847 1.00000000 Hartree-Fock Exchange 15848 1.00000000 SOGGA11 Correlation (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) 15849 15850 Superposition of Atomic Density Guess 15851 ------------------------------------- 15852 15853 Sum of atomic energies: -128.50462544 15854 15855 Non-variational initial energy 15856 ------------------------------ 15857 15858 Total energy = -128.504625 15859 1-e energy = -182.542959 15860 2-e energy = 54.038334 15861 HOMO = -0.852610 15862 LUMO = 1.078259 15863 15864 Time after variat. SCF: 5.0 15865 Time prior to 1st pass: 5.0 15866 15867 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 15868 Record size in doubles = 12289 No. of grid_pts per rec = 3070 15869 Max. records in memory = 3 Max. recs in file = 253312716 15870 15871 15872 Memory utilization after 1st SCF pass: 15873 Heap Space remaining (MW): 13.07 13069003 15874 Stack Space remaining (MW): 13.11 13107024 15875 15876 convergence iter energy DeltaE RMS-Dens Diis-err time 15877 ---------------- ----- ----------------- --------- --------- --------- ------ 15878 d= 0,ls=0.0,diis 1 -129.4626702292 -1.29D+02 7.04D-03 4.44D-02 5.0 15879 d= 0,ls=0.0,diis 2 -129.4642842559 -1.61D-03 2.01D-03 4.41D-03 5.0 15880 d= 0,ls=0.0,diis 3 -129.4646221131 -3.38D-04 3.42D-04 1.51D-04 5.1 15881 d= 0,ls=0.0,diis 4 -129.4646318358 -9.72D-06 2.99D-05 5.51D-07 5.1 15882 d= 0,ls=0.0,diis 5 -129.4646318767 -4.09D-08 8.04D-07 1.25D-09 5.1 15883 15884 15885 Total DFT energy = -129.464631876696 15886 One electron energy = -182.887282004218 15887 Coulomb energy = 66.505591395101 15888 Exchange-Corr. energy = -13.082941267579 15889 Nuclear repulsion energy = 0.000000000000 15890 15891 Numeric. integr. density = 9.999999420567 15892 15893 Total iterative time = 0.1s 15894 15895 15896 15897 DFT Final Molecular Orbital Analysis 15898 ------------------------------------ 15899 15900 Vector 1 Occ=2.000000D+00 E=-3.287771D+01 15901 MO Center= -4.8D-18, -1.9D-18, 3.6D-19, r^2= 9.4D-03 15902 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15903 ----- ------------ --------------- ----- ------------ --------------- 15904 1 1.001108 1 Ne s 15905 15906 Vector 2 Occ=2.000000D+00 E=-1.989668D+00 15907 MO Center= 1.0D-16, -3.4D-17, 4.4D-17, r^2= 2.6D-01 15908 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15909 ----- ------------ --------------- ----- ------------ --------------- 15910 2 0.594076 1 Ne s 3 0.466522 1 Ne s 15911 1 -0.256516 1 Ne s 15912 15913 Vector 3 Occ=2.000000D+00 E=-8.882452D-01 15914 MO Center= 1.5D-17, -3.2D-17, -3.4D-17, r^2= 3.5D-01 15915 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15916 ----- ------------ --------------- ----- ------------ --------------- 15917 6 0.643423 1 Ne pz 4 -0.433245 1 Ne px 15918 9 0.253097 1 Ne pz 5 0.240954 1 Ne py 15919 7 -0.170421 1 Ne px 15920 15921 Vector 4 Occ=2.000000D+00 E=-8.882452D-01 15922 MO Center= -1.2D-16, -8.5D-18, -2.1D-17, r^2= 3.5D-01 15923 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15924 ----- ------------ --------------- ----- ------------ --------------- 15925 5 0.579843 1 Ne py 4 0.548134 1 Ne px 15926 8 0.228087 1 Ne py 7 0.215614 1 Ne px 15927 6 0.151939 1 Ne pz 15928 15929 Vector 5 Occ=2.000000D+00 E=-8.882452D-01 15930 MO Center= 7.8D-18, 5.1D-17, -3.1D-17, r^2= 3.5D-01 15931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15932 ----- ------------ --------------- ----- ------------ --------------- 15933 5 0.515245 1 Ne py 6 -0.471884 1 Ne pz 15934 4 -0.414248 1 Ne px 8 0.202677 1 Ne py 15935 9 -0.185620 1 Ne pz 7 -0.162949 1 Ne px 15936 15937 Vector 6 Occ=0.000000D+00 E= 1.048392D+00 15938 MO Center= -3.9D-16, 6.2D-16, 1.3D-16, r^2= 1.1D+00 15939 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15940 ----- ------------ --------------- ----- ------------ --------------- 15941 8 0.916790 1 Ne py 5 -0.661839 1 Ne py 15942 7 -0.532683 1 Ne px 4 0.384549 1 Ne px 15943 9 0.200875 1 Ne pz 15944 15945 Vector 7 Occ=0.000000D+00 E= 1.048392D+00 15946 MO Center= -2.9D-17, -5.7D-17, -7.6D-17, r^2= 1.1D+00 15947 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15948 ----- ------------ --------------- ----- ------------ --------------- 15949 7 0.937704 1 Ne px 4 -0.676937 1 Ne px 15950 8 0.510139 1 Ne py 5 -0.368274 1 Ne py 15951 9 0.158348 1 Ne pz 15952 15953 Vector 8 Occ=0.000000D+00 E= 1.048392D+00 15954 MO Center= 6.6D-18, -1.2D-17, 1.7D-16, r^2= 1.1D+00 15955 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15956 ----- ------------ --------------- ----- ------------ --------------- 15957 9 1.048418 1 Ne pz 6 -0.756862 1 Ne pz 15958 8 -0.252705 1 Ne py 5 0.182430 1 Ne py 15959 15960 Vector 9 Occ=0.000000D+00 E= 1.299323D+00 15961 MO Center= 6.1D-16, -6.4D-16, -3.9D-16, r^2= 9.6D-01 15962 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15963 ----- ------------ --------------- ----- ------------ --------------- 15964 3 2.716716 1 Ne s 2 -1.454015 1 Ne s 15965 10 -0.592347 1 Ne dxx 13 -0.592347 1 Ne dyy 15966 15 -0.592347 1 Ne dzz 15967 15968 Vector 10 Occ=0.000000D+00 E= 3.004180D+00 15969 MO Center= 2.9D-17, 1.3D-17, 2.1D-17, r^2= 4.1D-01 15970 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15971 ----- ------------ --------------- ----- ------------ --------------- 15972 14 0.909490 1 Ne dyz 11 0.830328 1 Ne dxy 15973 10 -0.581830 1 Ne dxx 13 0.548901 1 Ne dyy 15974 12 -0.448972 1 Ne dxz 15975 15976 Vector 11 Occ=0.000000D+00 E= 3.004180D+00 15977 MO Center= -4.6D-17, -9.6D-17, 5.2D-17, r^2= 4.1D-01 15978 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15979 ----- ------------ --------------- ----- ------------ --------------- 15980 14 1.334907 1 Ne dyz 11 -0.804346 1 Ne dxy 15981 12 0.638084 1 Ne dxz 13 -0.215798 1 Ne dyy 15982 15 0.185671 1 Ne dzz 15983 15984 Vector 12 Occ=0.000000D+00 E= 3.004180D+00 15985 MO Center= -1.9D-16, -3.0D-17, -5.2D-18, r^2= 4.1D-01 15986 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15987 ----- ------------ --------------- ----- ------------ --------------- 15988 11 1.000639 1 Ne dxy 10 0.639577 1 Ne dxx 15989 13 -0.637323 1 Ne dyy 14 0.518966 1 Ne dyz 15990 12 -0.314497 1 Ne dxz 15991 15992 Vector 13 Occ=0.000000D+00 E= 3.004180D+00 15993 MO Center= 2.6D-17, 2.8D-17, 5.0D-17, r^2= 4.1D-01 15994 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15995 ----- ------------ --------------- ----- ------------ --------------- 15996 12 1.460349 1 Ne dxz 11 0.813145 1 Ne dxy 15997 14 -0.256505 1 Ne dyz 15 0.192097 1 Ne dzz 15998 10 -0.182184 1 Ne dxx 15999 16000 Vector 14 Occ=0.000000D+00 E= 3.004180D+00 16001 MO Center= -3.5D-17, -3.2D-17, -1.8D-17, r^2= 4.1D-01 16002 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16003 ----- ------------ --------------- ----- ------------ --------------- 16004 15 0.963087 1 Ne dzz 13 -0.495843 1 Ne dyy 16005 10 -0.467244 1 Ne dxx 12 -0.399681 1 Ne dxz 16006 14 -0.236073 1 Ne dyz 16007 16008 Vector 15 Occ=0.000000D+00 E= 5.344910D+00 16009 MO Center= -2.7D-18, -7.6D-18, 1.9D-17, r^2= 5.3D-01 16010 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16011 ----- ------------ --------------- ----- ------------ --------------- 16012 3 2.564639 1 Ne s 10 -1.397644 1 Ne dxx 16013 13 -1.397644 1 Ne dyy 15 -1.397644 1 Ne dzz 16014 2 0.442420 1 Ne s 1 -0.436895 1 Ne s 16015 16016 ----------------------- 16017 Performance information 16018 ----------------------- 16019 16020 Timer overhead = 4.00D-07 seconds/call 16021 16022 Nr. of calls CPU time (s) Wall time (s) GFlops 16023 --------------- ------------------- ------------------------------ ------------------- 16024Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 16025dft: 1-e 5 5 5 0.0 2.50E-4 1.00E-3 2.25E-4 2.27E-4 2.28E-4 4.55E-5 0.0 0.0 0.0 16026dft: gues 1 1 1 2.00E-2 2.12E-2 2.30E-2 2.33E-2 2.33E-2 2.33E-2 2.33E-2 0.0 0.0 0.0 16027dft: xc 5 5 5 6.20E-2 6.60E-2 6.80E-2 6.94E-2 6.94E-2 6.94E-2 1.39E-2 0.0 0.0 0.0 16028dft:xcrho 35 42 50 1.00E-3 2.75E-3 4.00E-3 4.86E-3 5.04E-3 5.29E-3 1.06E-4 0.0 0.0 0.0 16029dft:tabcd 35 42 50 4.00E-3 5.75E-3 9.00E-3 6.25E-3 6.54E-3 6.80E-3 1.36E-4 0.0 0.0 0.0 16030dft:ebf 35 42 50 4.00E-3 5.25E-3 7.00E-3 6.03E-3 6.34E-3 7.06E-3 1.41E-4 0.0 0.0 0.0 16031dft:excf 35 42 50 6.00E-3 8.00E-3 9.00E-3 6.88E-3 7.08E-3 7.38E-3 1.48E-4 0.0 0.0 0.0 16032dft:diag 6 6 6 0.0 5.00E-4 1.00E-3 2.93E-4 2.94E-4 2.95E-4 4.92E-5 0.0 0.0 0.0 16033dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.72E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 16034dft:bld12 5 5 5 0.0 0.0 0.0 4.69E-4 4.70E-4 4.71E-4 9.42E-5 0.0 0.0 0.0 16035dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 1.67E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 16036dft:fockb 5 5 5 6.20E-2 6.62E-2 6.90E-2 6.99E-2 6.99E-2 6.99E-2 1.40E-2 0.0 0.0 0.0 16037dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 9.91E-4 1.03E-3 1.05E-3 2.55E-5 0.0 0.0 0.0 16038dft:scfen 1 1 1 0.0 1.50E-3 2.00E-3 2.56E-3 2.56E-3 2.56E-3 2.56E-3 0.0 0.0 0.0 16039dft:scf 1 1 1 8.80E-2 9.30E-2 9.80E-2 1.00E-1 1.00E-1 1.00E-1 1.00E-1 0.0 0.0 0.0 16040dft:total 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 16041 16042 The average no. of pstat calls per process was 2.49D+02 16043 with a timing overhead of 9.96D-05s 16044 16045 16046 Task times cpu: 0.1s wall: 0.1s 16047 16048 16049 NWChem Input Module 16050 ------------------- 16051 16052 16053 16054 NWChem DFT Module 16055 ----------------- 16056 16057 16058 16059 16060 Summary of "ao basis" -> "ao basis" (cartesian) 16061 ------------------------------------------------------------------------------ 16062 Tag Description Shells Functions and Types 16063 ---------------- ------------------------------ ------ --------------------- 16064 Ne user specified 6 15 3s2p1d 16065 16066 16067 Caching 1-el integrals 16068 16069 General Information 16070 ------------------- 16071 SCF calculation type: DFT 16072 Wavefunction type: closed shell. 16073 No. of atoms : 1 16074 No. of electrons : 10 16075 Alpha electrons : 5 16076 Beta electrons : 5 16077 Charge : 0 16078 Spin multiplicity: 1 16079 Use of symmetry is: off; symmetry adaption is: off 16080 Maximum number of iterations: 30 16081 AO basis - number of functions: 15 16082 number of shells: 6 16083 Convergence on energy requested: 1.00D-06 16084 Convergence on density requested: 1.00D-05 16085 Convergence on gradient requested: 5.00D-04 16086 16087 XC Information 16088 -------------- 16089 Slater Exchange Functional 1.000 local 16090 VWN V Correlation Functional 1.000 local 16091 16092 Grid Information 16093 ---------------- 16094 Grid used for XC integration: medium 16095 Radial quadrature: Mura-Knowles 16096 Angular quadrature: Lebedev. 16097 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 16098 --- ---------- --------- --------- --------- 16099 Ne 0.50 49 3.0 434 16100 Grid pruning is: on 16101 Number of quadrature shells: 49 16102 Spatial weights used: Erf1 16103 16104 Convergence Information 16105 ----------------------- 16106 Convergence aids based upon iterative change in 16107 total energy or number of iterations. 16108 Levelshifting, if invoked, occurs when the 16109 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 16110 DIIS, if invoked, will attempt to extrapolate 16111 using up to (NFOCK): 10 stored Fock matrices. 16112 16113 Damping( 0%) Levelshifting(0.5) DIIS 16114 --------------- ------------------- --------------- 16115 dE on: start ASAP start 16116 dE off: 2 iters 30 iters 30 iters 16117 16118 16119 Screening Tolerance Information 16120 ------------------------------- 16121 Density screening/tol_rho: 1.00D-10 16122 AO Gaussian exp screening on grid/accAOfunc: 14 16123 CD Gaussian exp screening on grid/accCDfunc: 20 16124 XC Gaussian exp screening on grid/accXCfunc: 20 16125 Schwarz screening/accCoul: 1.00D-08 16126 16127 ================================== 16128 === Current Density Functional === 16129 ================================== 16130 16131 1.00000000 Hartree-Fock Exchange 16132 1.00000000 SOGGA11-X Correlation (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) 16133 16134 Superposition of Atomic Density Guess 16135 ------------------------------------- 16136 16137 Sum of atomic energies: -128.50462544 16138 16139 Non-variational initial energy 16140 ------------------------------ 16141 16142 Total energy = -128.504625 16143 1-e energy = -182.542959 16144 2-e energy = 54.038334 16145 HOMO = -0.852610 16146 LUMO = 1.078259 16147 16148 Time after variat. SCF: 5.1 16149 Time prior to 1st pass: 5.1 16150 16151 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 16152 Record size in doubles = 12289 No. of grid_pts per rec = 3070 16153 Max. records in memory = 3 Max. recs in file = 253312716 16154 16155 16156 Memory utilization after 1st SCF pass: 16157 Heap Space remaining (MW): 13.07 13069003 16158 Stack Space remaining (MW): 13.11 13107024 16159 16160 convergence iter energy DeltaE RMS-Dens Diis-err time 16161 ---------------- ----- ----------------- --------- --------- --------- ------ 16162 d= 0,ls=0.0,diis 1 -129.3452061351 -1.29D+02 3.74D-03 4.67D-02 5.1 16163 d= 0,ls=0.0,diis 2 -129.3459271055 -7.21D-04 1.08D-03 1.13D-03 5.2 16164 d= 0,ls=0.0,diis 3 -129.3459941386 -6.70D-05 2.65D-04 1.18D-04 5.2 16165 d= 0,ls=0.0,diis 4 -129.3460017969 -7.66D-06 1.52D-05 6.68D-08 5.2 16166 d= 0,ls=0.0,diis 5 -129.3460018031 -6.24D-09 6.80D-07 8.67D-10 5.2 16167 16168 16169 Total DFT energy = -129.346001803114 16170 One electron energy = -182.742561764540 16171 Coulomb energy = 66.338223047232 16172 Exchange-Corr. energy = -12.941663085807 16173 Nuclear repulsion energy = 0.000000000000 16174 16175 Numeric. integr. density = 9.999999408911 16176 16177 Total iterative time = 0.1s 16178 16179 16180 16181 DFT Final Molecular Orbital Analysis 16182 ------------------------------------ 16183 16184 Vector 1 Occ=2.000000D+00 E=-3.284785D+01 16185 MO Center= 8.0D-18, 8.1D-18, 4.3D-18, r^2= 9.4D-03 16186 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16187 ----- ------------ --------------- ----- ------------ --------------- 16188 1 1.001465 1 Ne s 16189 16190 Vector 2 Occ=2.000000D+00 E=-1.990793D+00 16191 MO Center= -2.8D-17, -6.5D-17, -3.8D-17, r^2= 2.7D-01 16192 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16193 ----- ------------ --------------- ----- ------------ --------------- 16194 2 0.585743 1 Ne s 3 0.478962 1 Ne s 16195 1 -0.255880 1 Ne s 16196 16197 Vector 3 Occ=2.000000D+00 E=-8.843022D-01 16198 MO Center= -2.2D-18, 5.3D-17, 2.3D-17, r^2= 3.5D-01 16199 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16200 ----- ------------ --------------- ----- ------------ --------------- 16201 6 0.797221 1 Ne pz 9 0.317629 1 Ne pz 16202 16203 Vector 4 Occ=2.000000D+00 E=-8.843022D-01 16204 MO Center= -1.9D-17, 1.9D-17, 1.4D-17, r^2= 3.5D-01 16205 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16206 ----- ------------ --------------- ----- ------------ --------------- 16207 5 0.630198 1 Ne py 4 -0.500380 1 Ne px 16208 8 0.251084 1 Ne py 7 -0.199362 1 Ne px 16209 16210 Vector 5 Occ=2.000000D+00 E=-8.843022D-01 16211 MO Center= -3.6D-17, -1.4D-17, 1.5D-17, r^2= 3.5D-01 16212 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16213 ----- ------------ --------------- ----- ------------ --------------- 16214 4 0.636207 1 Ne px 5 0.489165 1 Ne py 16215 7 0.253478 1 Ne px 8 0.194893 1 Ne py 16216 16217 Vector 6 Occ=0.000000D+00 E= 1.097487D+00 16218 MO Center= -7.4D-17, 1.5D-16, -2.7D-17, r^2= 1.1D+00 16219 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16220 ----- ------------ --------------- ----- ------------ --------------- 16221 8 1.025508 1 Ne py 5 -0.743257 1 Ne py 16222 9 -0.300386 1 Ne pz 6 0.217711 1 Ne pz 16223 16224 Vector 7 Occ=0.000000D+00 E= 1.097487D+00 16225 MO Center= 1.3D-17, -6.6D-17, -2.6D-17, r^2= 1.1D+00 16226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16227 ----- ------------ --------------- ----- ------------ --------------- 16228 7 0.827376 1 Ne px 9 -0.686133 1 Ne pz 16229 4 -0.599657 1 Ne px 6 0.497289 1 Ne pz 16230 16231 Vector 8 Occ=0.000000D+00 E= 1.097487D+00 16232 MO Center= 4.6D-17, 7.1D-17, 8.7D-17, r^2= 1.1D+00 16233 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16234 ----- ------------ --------------- ----- ------------ --------------- 16235 9 0.775594 1 Ne pz 7 0.676275 1 Ne px 16236 6 -0.562127 1 Ne pz 4 -0.490144 1 Ne px 16237 8 0.321967 1 Ne py 5 -0.233352 1 Ne py 16238 16239 Vector 9 Occ=0.000000D+00 E= 1.331102D+00 16240 MO Center= -8.6D-17, -1.5D-16, -1.0D-16, r^2= 9.4D-01 16241 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16242 ----- ------------ --------------- ----- ------------ --------------- 16243 3 2.653236 1 Ne s 2 -1.467216 1 Ne s 16244 10 -0.559490 1 Ne dxx 13 -0.559490 1 Ne dyy 16245 15 -0.559490 1 Ne dzz 16246 16247 Vector 10 Occ=0.000000D+00 E= 2.973185D+00 16248 MO Center= 9.9D-18, -6.1D-17, 1.4D-16, r^2= 4.1D-01 16249 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16250 ----- ------------ --------------- ----- ------------ --------------- 16251 14 1.422779 1 Ne dyz 11 0.842691 1 Ne dxy 16252 13 -0.275111 1 Ne dyy 10 0.227556 1 Ne dxx 16253 16254 Vector 11 Occ=0.000000D+00 E= 2.973185D+00 16255 MO Center= -1.3D-16, -1.0D-17, 1.1D-16, r^2= 4.1D-01 16256 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16257 ----- ------------ --------------- ----- ------------ --------------- 16258 12 1.712814 1 Ne dxz 14 0.168455 1 Ne dyz 16259 16260 Vector 12 Occ=0.000000D+00 E= 2.973185D+00 16261 MO Center= 2.4D-16, -2.3D-17, -5.4D-17, r^2= 4.1D-01 16262 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16263 ----- ------------ --------------- ----- ------------ --------------- 16264 14 0.803354 1 Ne dyz 13 0.725763 1 Ne dyy 16265 10 -0.717678 1 Ne dxx 11 -0.505487 1 Ne dxy 16266 16267 Vector 13 Occ=0.000000D+00 E= 2.973185D+00 16268 MO Center= 6.7D-17, -1.3D-17, -2.3D-17, r^2= 4.1D-01 16269 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16270 ----- ------------ --------------- ----- ------------ --------------- 16271 11 1.416813 1 Ne dxy 14 -0.549280 1 Ne dyz 16272 10 -0.434265 1 Ne dxx 13 0.380267 1 Ne dyy 16273 16274 Vector 14 Occ=0.000000D+00 E= 2.973185D+00 16275 MO Center= -1.1D-17, -4.5D-18, -2.3D-17, r^2= 4.1D-01 16276 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16277 ----- ------------ --------------- ----- ------------ --------------- 16278 15 0.992719 1 Ne dzz 13 -0.499763 1 Ne dyy 16279 10 -0.492956 1 Ne dxx 12 0.161383 1 Ne dxz 16280 16281 Vector 15 Occ=0.000000D+00 E= 5.327697D+00 16282 MO Center= 8.0D-18, -1.3D-17, 6.0D-18, r^2= 5.5D-01 16283 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16284 ----- ------------ --------------- ----- ------------ --------------- 16285 3 2.628011 1 Ne s 10 -1.411134 1 Ne dxx 16286 13 -1.411134 1 Ne dyy 15 -1.411134 1 Ne dzz 16287 1 -0.436686 1 Ne s 2 0.408662 1 Ne s 16288 16289 ----------------------- 16290 Performance information 16291 ----------------------- 16292 16293 Timer overhead = 5.00D-07 seconds/call 16294 16295 Nr. of calls CPU time (s) Wall time (s) GFlops 16296 --------------- ------------------- ------------------------------ ------------------- 16297Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 16298dft: 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 16299dft: gues 1 1 1 2.10E-2 2.25E-2 2.40E-2 2.36E-2 2.36E-2 2.36E-2 2.36E-2 0.0 0.0 0.0 16300dft: xc 5 5 5 6.20E-2 6.60E-2 6.80E-2 7.05E-2 7.05E-2 7.05E-2 1.41E-2 0.0 0.0 0.0 16301dft:xcrho 30 42 50 2.00E-3 4.00E-3 6.00E-3 4.43E-3 5.01E-3 5.60E-3 1.12E-4 0.0 0.0 0.0 16302dft:tabcd 30 42 50 5.00E-3 6.25E-3 8.00E-3 5.62E-3 6.50E-3 7.25E-3 1.45E-4 0.0 0.0 0.0 16303dft:ebf 30 42 50 8.00E-3 8.50E-3 9.00E-3 5.95E-3 6.27E-3 6.90E-3 1.38E-4 0.0 0.0 0.0 16304dft:excf 30 42 50 6.00E-3 7.00E-3 9.00E-3 6.19E-3 7.07E-3 8.09E-3 1.62E-4 0.0 0.0 0.0 16305dft:diag 6 6 6 0.0 0.0 0.0 2.93E-4 2.94E-4 2.96E-4 4.94E-5 0.0 0.0 0.0 16306dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.65E-5 3.77E-5 7.53E-6 0.0 0.0 0.0 16307dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 4.74E-4 4.75E-4 4.75E-4 9.50E-5 0.0 0.0 0.0 16308dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.68E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 16309dft:fockb 5 5 5 6.20E-2 6.60E-2 6.80E-2 7.09E-2 7.09E-2 7.09E-2 1.42E-2 0.0 0.0 0.0 16310dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 9.93E-4 1.03E-3 1.05E-3 2.57E-5 0.0 0.0 0.0 16311dft:scfen 1 1 1 1.00E-3 1.75E-3 2.00E-3 2.35E-3 2.35E-3 2.35E-3 2.35E-3 0.0 0.0 0.0 16312dft:scf 1 1 1 9.30E-2 9.50E-2 9.80E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 16313dft:total 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 16314 16315 The average no. of pstat calls per process was 2.49D+02 16316 with a timing overhead of 1.24D-04s 16317 16318 16319 Task times cpu: 0.1s wall: 0.1s 16320 16321 16322 NWChem Input Module 16323 ------------------- 16324 16325 16326 16327 NWChem DFT Module 16328 ----------------- 16329 16330 16331 16332 16333 Summary of "ao basis" -> "ao basis" (cartesian) 16334 ------------------------------------------------------------------------------ 16335 Tag Description Shells Functions and Types 16336 ---------------- ------------------------------ ------ --------------------- 16337 Ne user specified 6 15 3s2p1d 16338 16339 16340 Caching 1-el integrals 16341 16342 General Information 16343 ------------------- 16344 SCF calculation type: DFT 16345 Wavefunction type: closed shell. 16346 No. of atoms : 1 16347 No. of electrons : 10 16348 Alpha electrons : 5 16349 Beta electrons : 5 16350 Charge : 0 16351 Spin multiplicity: 1 16352 Use of symmetry is: off; symmetry adaption is: off 16353 Maximum number of iterations: 30 16354 AO basis - number of functions: 15 16355 number of shells: 6 16356 Convergence on energy requested: 1.00D-06 16357 Convergence on density requested: 1.00D-05 16358 Convergence on gradient requested: 5.00D-04 16359 16360 XC Information 16361 -------------- 16362 Slater Exchange Functional 1.000 local 16363 VWN V Correlation Functional 1.000 local 16364 16365 Grid Information 16366 ---------------- 16367 Grid used for XC integration: medium 16368 Radial quadrature: Mura-Knowles 16369 Angular quadrature: Lebedev. 16370 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 16371 --- ---------- --------- --------- --------- 16372 Ne 0.50 49 3.0 434 16373 Grid pruning is: on 16374 Number of quadrature shells: 49 16375 Spatial weights used: Erf1 16376 16377 Convergence Information 16378 ----------------------- 16379 Convergence aids based upon iterative change in 16380 total energy or number of iterations. 16381 Levelshifting, if invoked, occurs when the 16382 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 16383 DIIS, if invoked, will attempt to extrapolate 16384 using up to (NFOCK): 10 stored Fock matrices. 16385 16386 Damping( 0%) Levelshifting(0.5) DIIS 16387 --------------- ------------------- --------------- 16388 dE on: start ASAP start 16389 dE off: 2 iters 30 iters 30 iters 16390 16391 16392 Screening Tolerance Information 16393 ------------------------------- 16394 Density screening/tol_rho: 1.00D-10 16395 AO Gaussian exp screening on grid/accAOfunc: 14 16396 CD Gaussian exp screening on grid/accCDfunc: 20 16397 XC Gaussian exp screening on grid/accXCfunc: 20 16398 Schwarz screening/accCoul: 1.00D-08 16399 16400 ================================== 16401 === Current Density Functional === 16402 ================================== 16403 16404 1.00000000 Hartree-Fock Exchange 16405 1.00000000 TPSS Correlation (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) 16406 16407 Superposition of Atomic Density Guess 16408 ------------------------------------- 16409 16410 Sum of atomic energies: -128.50462544 16411 16412 Non-variational initial energy 16413 ------------------------------ 16414 16415 Total energy = -128.504625 16416 1-e energy = -182.542959 16417 2-e energy = 54.038334 16418 HOMO = -0.852610 16419 LUMO = 1.078259 16420 16421 Time after variat. SCF: 5.2 16422 Time prior to 1st pass: 5.2 16423 16424 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 16425 Record size in doubles = 12289 No. of grid_pts per rec = 3070 16426 Max. records in memory = 3 Max. recs in file = 253312716 16427 16428 16429 Memory utilization after 1st SCF pass: 16430 Heap Space remaining (MW): 13.07 13069003 16431 Stack Space remaining (MW): 13.11 13107024 16432 16433 convergence iter energy DeltaE RMS-Dens Diis-err time 16434 ---------------- ----- ----------------- --------- --------- --------- ------ 16435 d= 0,ls=0.0,diis 1 -128.8577281636 -1.29D+02 2.66D-03 3.28D-03 5.3 16436 d= 0,ls=0.0,diis 2 -128.8579467445 -2.19D-04 6.06D-04 6.20D-04 5.3 16437 d= 0,ls=0.0,diis 3 -128.8579840469 -3.73D-05 8.33D-05 4.78D-06 5.3 16438 d= 0,ls=0.0,diis 4 -128.8579844402 -3.93D-07 2.17D-06 3.54D-09 5.3 16439 16440 16441 Total DFT energy = -128.857984440212 16442 One electron energy = -182.676284388626 16443 Coulomb energy = 66.256531895393 16444 Exchange-Corr. energy = -12.438231946979 16445 Nuclear repulsion energy = 0.000000000000 16446 16447 Numeric. integr. density = 9.999999405552 16448 16449 Total iterative time = 0.1s 16450 16451 16452 16453 DFT Final Molecular Orbital Analysis 16454 ------------------------------------ 16455 16456 Vector 1 Occ=2.000000D+00 E=-3.275037D+01 16457 MO Center= -1.3D-18, 5.4D-19, -7.2D-20, r^2= 9.5D-03 16458 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16459 ----- ------------ --------------- ----- ------------ --------------- 16460 1 1.000340 1 Ne s 16461 16462 Vector 2 Occ=2.000000D+00 E=-1.975736D+00 16463 MO Center= 3.4D-17, 1.3D-17, -2.1D-17, r^2= 2.7D-01 16464 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16465 ----- ------------ --------------- ----- ------------ --------------- 16466 2 0.580637 1 Ne s 3 0.485569 1 Ne s 16467 1 -0.256922 1 Ne s 16468 16469 Vector 3 Occ=2.000000D+00 E=-8.921532D-01 16470 MO Center= -2.1D-17, -1.8D-17, 2.6D-17, r^2= 3.5D-01 16471 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16472 ----- ------------ --------------- ----- ------------ --------------- 16473 6 0.704806 1 Ne pz 5 -0.299651 1 Ne py 16474 9 0.281830 1 Ne pz 4 0.261534 1 Ne px 16475 16476 Vector 4 Occ=2.000000D+00 E=-8.921532D-01 16477 MO Center= -6.9D-17, -5.1D-18, 3.1D-17, r^2= 3.5D-01 16478 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16479 ----- ------------ --------------- ----- ------------ --------------- 16480 4 0.747566 1 Ne px 7 0.298928 1 Ne px 16481 5 0.261694 1 Ne py 6 -0.166141 1 Ne pz 16482 16483 Vector 5 Occ=2.000000D+00 E=-8.921532D-01 16484 MO Center= 2.6D-19, 4.3D-17, 4.5D-17, r^2= 3.5D-01 16485 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16486 ----- ------------ --------------- ----- ------------ --------------- 16487 5 0.704746 1 Ne py 6 0.361370 1 Ne pz 16488 8 0.281806 1 Ne py 4 -0.166393 1 Ne px 16489 16490 Vector 6 Occ=0.000000D+00 E= 1.058097D+00 16491 MO Center= 4.2D-17, -2.6D-17, 3.9D-17, r^2= 1.1D+00 16492 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16493 ----- ------------ --------------- ----- ------------ --------------- 16494 8 0.771183 1 Ne py 9 0.748103 1 Ne pz 16495 5 -0.559560 1 Ne py 6 -0.542813 1 Ne pz 16496 16497 Vector 7 Occ=0.000000D+00 E= 1.058097D+00 16498 MO Center= 5.8D-17, -7.6D-17, 5.1D-17, r^2= 1.1D+00 16499 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16500 ----- ------------ --------------- ----- ------------ --------------- 16501 9 0.735488 1 Ne pz 8 -0.665867 1 Ne py 16502 6 -0.533661 1 Ne pz 5 0.483144 1 Ne py 16503 7 0.421482 1 Ne px 4 -0.305821 1 Ne px 16504 16505 Vector 8 Occ=0.000000D+00 E= 1.058097D+00 16506 MO Center= 2.5D-16, 6.5D-17, -5.4D-17, r^2= 1.1D+00 16507 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16508 ----- ------------ --------------- ----- ------------ --------------- 16509 7 0.988299 1 Ne px 4 -0.717096 1 Ne px 16510 8 0.351947 1 Ne py 5 -0.255368 1 Ne py 16511 9 -0.247726 1 Ne pz 6 0.179747 1 Ne pz 16512 16513 Vector 9 Occ=0.000000D+00 E= 1.309878D+00 16514 MO Center= -3.5D-16, 2.9D-17, 4.4D-17, r^2= 9.4D-01 16515 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16516 ----- ------------ --------------- ----- ------------ --------------- 16517 3 2.678318 1 Ne s 2 -1.464868 1 Ne s 16518 10 -0.573890 1 Ne dxx 13 -0.573890 1 Ne dyy 16519 15 -0.573890 1 Ne dzz 16520 16521 Vector 10 Occ=0.000000D+00 E= 2.981778D+00 16522 MO Center= 5.6D-18, -3.5D-17, -3.7D-17, r^2= 4.1D-01 16523 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16524 ----- ------------ --------------- ----- ------------ --------------- 16525 14 1.455920 1 Ne dyz 11 0.753442 1 Ne dxy 16526 12 -0.502578 1 Ne dxz 16527 16528 Vector 11 Occ=0.000000D+00 E= 2.981778D+00 16529 MO Center= -1.5D-16, -3.0D-17, -9.7D-17, r^2= 4.1D-01 16530 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16531 ----- ------------ --------------- ----- ------------ --------------- 16532 12 1.508748 1 Ne dxz 14 0.672098 1 Ne dyz 16533 11 -0.375023 1 Ne dxy 10 -0.191877 1 Ne dxx 16534 13 0.168173 1 Ne dyy 16535 16536 Vector 12 Occ=0.000000D+00 E= 2.981778D+00 16537 MO Center= -1.3D-16, 8.0D-17, -3.2D-17, r^2= 4.1D-01 16538 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16539 ----- ------------ --------------- ----- ------------ --------------- 16540 10 0.862626 1 Ne dxx 13 -0.806754 1 Ne dyy 16541 12 0.352854 1 Ne dxz 14 0.211719 1 Ne dyz 16542 11 0.185668 1 Ne dxy 16543 16544 Vector 13 Occ=0.000000D+00 E= 2.981778D+00 16545 MO Center= -3.5D-17, 4.2D-17, 4.6D-17, r^2= 4.1D-01 16546 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16547 ----- ------------ --------------- ----- ------------ --------------- 16548 11 1.498532 1 Ne dxy 14 -0.600883 1 Ne dyz 16549 12 0.588246 1 Ne dxz 16550 16551 Vector 14 Occ=0.000000D+00 E= 2.981778D+00 16552 MO Center= 5.7D-18, 3.3D-17, 1.1D-17, r^2= 4.1D-01 16553 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16554 ----- ------------ --------------- ----- ------------ --------------- 16555 15 0.991521 1 Ne dzz 13 -0.558592 1 Ne dyy 16556 10 -0.432929 1 Ne dxx 14 -0.150649 1 Ne dyz 16557 16558 Vector 15 Occ=0.000000D+00 E= 5.314752D+00 16559 MO Center= -1.5D-17, 2.1D-17, 1.0D-17, r^2= 5.4D-01 16560 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16561 ----- ------------ --------------- ----- ------------ --------------- 16562 3 2.601239 1 Ne s 10 -1.405358 1 Ne dxx 16563 13 -1.405358 1 Ne dyy 15 -1.405358 1 Ne dzz 16564 1 -0.438616 1 Ne s 2 0.424071 1 Ne s 16565 16566 ----------------------- 16567 Performance information 16568 ----------------------- 16569 16570 Timer overhead = 5.00D-07 seconds/call 16571 16572 Nr. of calls CPU time (s) Wall time (s) GFlops 16573 --------------- ------------------- ------------------------------ ------------------- 16574Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 16575dft: 1-e 4 4 4 0.0 0.0 0.0 1.78E-4 1.80E-4 1.81E-4 4.52E-5 0.0 0.0 0.0 16576dft: gues 1 1 1 2.20E-2 2.27E-2 2.30E-2 2.33E-2 2.33E-2 2.33E-2 2.33E-2 0.0 0.0 0.0 16577dft: xc 4 4 4 6.20E-2 6.32E-2 6.50E-2 6.66E-2 6.66E-2 6.66E-2 1.66E-2 0.0 0.0 0.0 16578dft:xcrho 24 34 40 9.00E-3 9.25E-3 1.00E-2 8.76E-3 8.94E-3 9.28E-3 2.32E-4 0.0 0.0 0.0 16579dft:tabcd 24 34 40 6.00E-3 7.25E-3 8.00E-3 6.04E-3 6.14E-3 6.38E-3 1.60E-4 0.0 0.0 0.0 16580dft:ebf 24 34 40 1.00E-3 3.00E-3 5.00E-3 4.85E-3 5.12E-3 5.72E-3 1.43E-4 0.0 0.0 0.0 16581dft:excf 24 34 40 8.00E-3 9.25E-3 1.00E-2 9.59E-3 9.80E-3 1.02E-2 2.55E-4 0.0 0.0 0.0 16582dft:diag 5 5 5 0.0 0.0 0.0 2.41E-4 2.42E-4 2.42E-4 4.85E-5 0.0 0.0 0.0 16583dft:vcoul 4 4 4 0.0 0.0 0.0 2.88E-5 2.99E-5 3.19E-5 7.99E-6 0.0 0.0 0.0 16584dft:bld12 4 4 4 0.0 0.0 0.0 3.77E-4 3.78E-4 3.79E-4 9.47E-5 0.0 0.0 0.0 16585dft:diis 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.36E-3 1.37E-3 1.37E-3 3.42E-4 0.0 0.0 0.0 16586dft:fockb 4 4 4 6.20E-2 6.32E-2 6.50E-2 6.69E-2 6.69E-2 6.69E-2 1.67E-2 0.0 0.0 0.0 16587dft:dgemm 33 33 33 1.00E-3 1.00E-3 1.00E-3 8.03E-4 8.34E-4 8.47E-4 2.57E-5 0.0 0.0 0.0 16588dft:scfen 1 1 1 1.00E-3 1.50E-3 2.00E-3 2.45E-3 2.45E-3 2.45E-3 2.45E-3 0.0 0.0 0.0 16589dft:scf 1 1 1 8.90E-2 9.17E-2 9.50E-2 9.65E-2 9.65E-2 9.65E-2 9.65E-2 0.0 0.0 0.0 16590dft:total 1 1 1 0.10 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 16591 16592 The average no. of pstat calls per process was 2.02D+02 16593 with a timing overhead of 1.01D-04s 16594 16595 16596 Task times cpu: 0.1s wall: 0.1s 16597 16598 16599 NWChem Input Module 16600 ------------------- 16601 16602 16603 16604 NWChem DFT Module 16605 ----------------- 16606 16607 16608 16609 16610 Summary of "ao basis" -> "ao basis" (cartesian) 16611 ------------------------------------------------------------------------------ 16612 Tag Description Shells Functions and Types 16613 ---------------- ------------------------------ ------ --------------------- 16614 Ne user specified 6 15 3s2p1d 16615 16616 16617 Caching 1-el integrals 16618 16619 General Information 16620 ------------------- 16621 SCF calculation type: DFT 16622 Wavefunction type: closed shell. 16623 No. of atoms : 1 16624 No. of electrons : 10 16625 Alpha electrons : 5 16626 Beta electrons : 5 16627 Charge : 0 16628 Spin multiplicity: 1 16629 Use of symmetry is: off; symmetry adaption is: off 16630 Maximum number of iterations: 30 16631 AO basis - number of functions: 15 16632 number of shells: 6 16633 Convergence on energy requested: 1.00D-06 16634 Convergence on density requested: 1.00D-05 16635 Convergence on gradient requested: 5.00D-04 16636 16637 XC Information 16638 -------------- 16639 Slater Exchange Functional 1.000 local 16640 VWN V Correlation Functional 1.000 local 16641 16642 Grid Information 16643 ---------------- 16644 Grid used for XC integration: medium 16645 Radial quadrature: Mura-Knowles 16646 Angular quadrature: Lebedev. 16647 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 16648 --- ---------- --------- --------- --------- 16649 Ne 0.50 49 3.0 434 16650 Grid pruning is: on 16651 Number of quadrature shells: 49 16652 Spatial weights used: Erf1 16653 16654 Convergence Information 16655 ----------------------- 16656 Convergence aids based upon iterative change in 16657 total energy or number of iterations. 16658 Levelshifting, if invoked, occurs when the 16659 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 16660 DIIS, if invoked, will attempt to extrapolate 16661 using up to (NFOCK): 10 stored Fock matrices. 16662 16663 Damping( 0%) Levelshifting(0.5) DIIS 16664 --------------- ------------------- --------------- 16665 dE on: start ASAP start 16666 dE off: 2 iters 30 iters 30 iters 16667 16668 16669 Screening Tolerance Information 16670 ------------------------------- 16671 Density screening/tol_rho: 1.00D-10 16672 AO Gaussian exp screening on grid/accAOfunc: 14 16673 CD Gaussian exp screening on grid/accCDfunc: 20 16674 XC Gaussian exp screening on grid/accXCfunc: 20 16675 Schwarz screening/accCoul: 1.00D-08 16676 16677 ================================== 16678 === Current Density Functional === 16679 ================================== 16680 16681 1.00000000 Hartree-Fock Exchange 16682 1.00000000 M05 Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 16683 16684 Superposition of Atomic Density Guess 16685 ------------------------------------- 16686 16687 Sum of atomic energies: -128.50462544 16688 16689 Non-variational initial energy 16690 ------------------------------ 16691 16692 Total energy = -128.504625 16693 1-e energy = -182.542959 16694 2-e energy = 54.038334 16695 HOMO = -0.852610 16696 LUMO = 1.078259 16697 16698 Time after variat. SCF: 5.3 16699 Time prior to 1st pass: 5.3 16700 16701 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 16702 Record size in doubles = 12289 No. of grid_pts per rec = 3070 16703 Max. records in memory = 3 Max. recs in file = 253312716 16704 16705 16706 Memory utilization after 1st SCF pass: 16707 Heap Space remaining (MW): 13.07 13069003 16708 Stack Space remaining (MW): 13.11 13107024 16709 16710 convergence iter energy DeltaE RMS-Dens Diis-err time 16711 ---------------- ----- ----------------- --------- --------- --------- ------ 16712 d= 0,ls=0.0,diis 1 -128.8777931399 -1.29D+02 2.53D-03 5.23D-03 5.4 16713 d= 0,ls=0.0,diis 2 -128.8780327303 -2.40D-04 7.32D-04 7.70D-04 5.4 16714 d= 0,ls=0.0,diis 3 -128.8780872039 -5.45D-05 7.70D-05 5.72D-06 5.4 16715 d= 0,ls=0.0,diis 4 -128.8780875661 -3.62D-07 7.16D-06 2.99D-08 5.4 16716 16717 16718 Total DFT energy = -128.878087566109 16719 One electron energy = -182.696070701080 16720 Coulomb energy = 66.280585677235 16721 Exchange-Corr. energy = -12.462602542264 16722 Nuclear repulsion energy = 0.000000000000 16723 16724 Numeric. integr. density = 9.999999405031 16725 16726 Total iterative time = 0.1s 16727 16728 16729 16730 DFT Final Molecular Orbital Analysis 16731 ------------------------------------ 16732 16733 Vector 1 Occ=2.000000D+00 E=-3.276626D+01 16734 MO Center= 2.3D-18, 3.5D-18, -1.2D-18, r^2= 9.5D-03 16735 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16736 ----- ------------ --------------- ----- ------------ --------------- 16737 1 1.000508 1 Ne s 16738 16739 Vector 2 Occ=2.000000D+00 E=-1.984778D+00 16740 MO Center= 9.4D-18, -5.1D-17, 3.6D-17, r^2= 2.7D-01 16741 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16742 ----- ------------ --------------- ----- ------------ --------------- 16743 2 0.583202 1 Ne s 3 0.487501 1 Ne s 16744 1 -0.257559 1 Ne s 16745 16746 Vector 3 Occ=2.000000D+00 E=-8.920571D-01 16747 MO Center= 8.7D-18, 5.7D-18, -5.2D-17, r^2= 3.5D-01 16748 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16749 ----- ------------ --------------- ----- ------------ --------------- 16750 5 0.736933 1 Ne py 4 0.303605 1 Ne px 16751 8 0.294845 1 Ne py 16752 16753 Vector 4 Occ=2.000000D+00 E=-8.920571D-01 16754 MO Center= 6.7D-18, -3.5D-17, 9.1D-18, r^2= 3.5D-01 16755 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16756 ----- ------------ --------------- ----- ------------ --------------- 16757 4 0.617942 1 Ne px 6 -0.497218 1 Ne pz 16758 7 0.247237 1 Ne px 9 -0.198936 1 Ne pz 16759 5 -0.160297 1 Ne py 16760 16761 Vector 5 Occ=2.000000D+00 E=-8.920571D-01 16762 MO Center= -5.2D-17, 2.9D-17, -7.2D-17, r^2= 3.5D-01 16763 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16764 ----- ------------ --------------- ----- ------------ --------------- 16765 6 0.622913 1 Ne pz 4 0.425141 1 Ne px 16766 5 -0.293272 1 Ne py 9 0.249226 1 Ne pz 16767 7 0.170098 1 Ne px 16768 16769 Vector 6 Occ=0.000000D+00 E= 1.059118D+00 16770 MO Center= 3.7D-17, -4.5D-17, -6.3D-17, r^2= 1.1D+00 16771 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16772 ----- ------------ --------------- ----- ------------ --------------- 16773 7 0.870835 1 Ne px 4 -0.631979 1 Ne px 16774 8 -0.620358 1 Ne py 5 0.450203 1 Ne py 16775 16776 Vector 7 Occ=0.000000D+00 E= 1.059118D+00 16777 MO Center= 8.9D-17, 1.3D-16, 5.3D-17, r^2= 1.1D+00 16778 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16779 ----- ------------ --------------- ----- ------------ --------------- 16780 8 0.870783 1 Ne py 5 -0.631941 1 Ne py 16781 7 0.579435 1 Ne px 4 -0.420505 1 Ne px 16782 9 0.260516 1 Ne pz 6 -0.189061 1 Ne pz 16783 16784 Vector 8 Occ=0.000000D+00 E= 1.059118D+00 16785 MO Center= -9.9D-17, -6.9D-17, 4.0D-16, r^2= 1.1D+00 16786 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16787 ----- ------------ --------------- ----- ------------ --------------- 16788 9 1.036981 1 Ne pz 6 -0.752553 1 Ne pz 16789 7 -0.260342 1 Ne px 4 0.188934 1 Ne px 16790 16791 Vector 9 Occ=0.000000D+00 E= 1.299964D+00 16792 MO Center= -8.1D-17, -6.3D-17, -5.0D-16, r^2= 9.5D-01 16793 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16794 ----- ------------ --------------- ----- ------------ --------------- 16795 3 2.684493 1 Ne s 2 -1.463265 1 Ne s 16796 10 -0.576903 1 Ne dxx 13 -0.576903 1 Ne dyy 16797 15 -0.576903 1 Ne dzz 16798 16799 Vector 10 Occ=0.000000D+00 E= 3.005601D+00 16800 MO Center= -1.1D-16, 2.1D-17, -2.2D-17, r^2= 4.1D-01 16801 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16802 ----- ------------ --------------- ----- ------------ --------------- 16803 14 1.169071 1 Ne dyz 12 1.112002 1 Ne dxz 16804 11 0.606216 1 Ne dxy 16805 16806 Vector 11 Occ=0.000000D+00 E= 3.005601D+00 16807 MO Center= 8.5D-17, -1.3D-16, -8.2D-17, r^2= 4.1D-01 16808 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16809 ----- ------------ --------------- ----- ------------ --------------- 16810 14 1.176669 1 Ne dyz 11 -1.036252 1 Ne dxy 16811 12 -0.691209 1 Ne dxz 16812 16813 Vector 12 Occ=0.000000D+00 E= 3.005601D+00 16814 MO Center= 7.8D-18, -1.3D-17, 3.9D-17, r^2= 4.1D-01 16815 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16816 ----- ------------ --------------- ----- ------------ --------------- 16817 11 1.245015 1 Ne dxy 12 -1.112938 1 Ne dxz 16818 14 0.391461 1 Ne dyz 16819 16820 Vector 13 Occ=0.000000D+00 E= 3.005601D+00 16821 MO Center= 3.8D-17, -1.8D-17, -4.4D-18, r^2= 4.1D-01 16822 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16823 ----- ------------ --------------- ----- ------------ --------------- 16824 10 0.884820 1 Ne dxx 13 -0.820335 1 Ne dyy 16825 12 -0.211953 1 Ne dxz 14 0.187199 1 Ne dyz 16826 16827 Vector 14 Occ=0.000000D+00 E= 3.005601D+00 16828 MO Center= -2.1D-17, 1.7D-17, -1.1D-16, r^2= 4.1D-01 16829 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16830 ----- ------------ --------------- ----- ------------ --------------- 16831 15 0.984535 1 Ne dzz 13 -0.564539 1 Ne dyy 16832 10 -0.419996 1 Ne dxx 14 -0.245842 1 Ne dyz 16833 16834 Vector 15 Occ=0.000000D+00 E= 5.347209D+00 16835 MO Center= -1.6D-17, 1.2D-17, -1.1D-17, r^2= 5.4D-01 16836 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16837 ----- ------------ --------------- ----- ------------ --------------- 16838 3 2.594501 1 Ne s 10 -1.404141 1 Ne dxx 16839 13 -1.404141 1 Ne dyy 15 -1.404141 1 Ne dzz 16840 1 -0.437838 1 Ne s 2 0.426084 1 Ne s 16841 16842 ----------------------- 16843 Performance information 16844 ----------------------- 16845 16846 Timer overhead = 5.00D-07 seconds/call 16847 16848 Nr. of calls CPU time (s) Wall time (s) GFlops 16849 --------------- ------------------- ------------------------------ ------------------- 16850Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 16851dft: 1-e 4 4 4 0.0 0.0 0.0 1.79E-4 1.80E-4 1.82E-4 4.55E-5 0.0 0.0 0.0 16852dft: gues 1 1 1 2.20E-2 2.27E-2 2.30E-2 2.32E-2 2.32E-2 2.32E-2 2.32E-2 0.0 0.0 0.0 16853dft: xc 4 4 4 6.10E-2 6.30E-2 6.40E-2 6.31E-2 6.31E-2 6.32E-2 1.58E-2 0.0 0.0 0.0 16854dft:xcrho 24 34 40 6.00E-3 7.50E-3 9.00E-3 8.70E-3 8.94E-3 9.32E-3 2.33E-4 0.0 0.0 0.0 16855dft:tabcd 24 34 40 6.00E-3 7.00E-3 8.00E-3 6.01E-3 6.18E-3 6.44E-3 1.61E-4 0.0 0.0 0.0 16856dft:ebf 24 34 40 4.00E-3 6.25E-3 8.00E-3 4.86E-3 5.12E-3 5.38E-3 1.35E-4 0.0 0.0 0.0 16857dft:excf 24 34 40 5.00E-3 6.75E-3 8.00E-3 6.86E-3 7.02E-3 7.29E-3 1.82E-4 0.0 0.0 0.0 16858dft:diag 5 5 5 0.0 0.0 0.0 2.42E-4 2.42E-4 2.44E-4 4.88E-5 0.0 0.0 0.0 16859dft:vcoul 4 4 4 0.0 0.0 0.0 3.12E-5 3.17E-5 3.24E-5 8.11E-6 0.0 0.0 0.0 16860dft:bld12 4 4 4 1.00E-3 1.00E-3 1.00E-3 3.85E-4 3.86E-4 3.87E-4 9.67E-5 0.0 0.0 0.0 16861dft:diis 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.36E-3 1.37E-3 1.37E-3 3.43E-4 0.0 0.0 0.0 16862dft:fockb 4 4 4 6.10E-2 6.30E-2 6.40E-2 6.35E-2 6.35E-2 6.35E-2 1.59E-2 0.0 0.0 0.0 16863dft:dgemm 33 33 33 0.0 0.0 0.0 7.97E-4 8.30E-4 8.42E-4 2.55E-5 0.0 0.0 0.0 16864dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.42E-3 2.42E-3 2.42E-3 2.42E-3 0.0 0.0 0.0 16865dft:scf 1 1 1 8.90E-2 9.00E-2 9.10E-2 9.29E-2 9.29E-2 9.29E-2 9.29E-2 0.0 0.0 0.0 16866dft:total 1 1 1 0.10 0.10 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 16867 16868 The average no. of pstat calls per process was 2.02D+02 16869 with a timing overhead of 1.01D-04s 16870 16871 16872 Task times cpu: 0.1s wall: 0.1s 16873 16874 16875 NWChem Input Module 16876 ------------------- 16877 16878 16879 16880 NWChem DFT Module 16881 ----------------- 16882 16883 16884 16885 16886 Summary of "ao basis" -> "ao basis" (cartesian) 16887 ------------------------------------------------------------------------------ 16888 Tag Description Shells Functions and Types 16889 ---------------- ------------------------------ ------ --------------------- 16890 Ne user specified 6 15 3s2p1d 16891 16892 16893 Caching 1-el integrals 16894 16895 General Information 16896 ------------------- 16897 SCF calculation type: DFT 16898 Wavefunction type: closed shell. 16899 No. of atoms : 1 16900 No. of electrons : 10 16901 Alpha electrons : 5 16902 Beta electrons : 5 16903 Charge : 0 16904 Spin multiplicity: 1 16905 Use of symmetry is: off; symmetry adaption is: off 16906 Maximum number of iterations: 30 16907 AO basis - number of functions: 15 16908 number of shells: 6 16909 Convergence on energy requested: 1.00D-06 16910 Convergence on density requested: 1.00D-05 16911 Convergence on gradient requested: 5.00D-04 16912 16913 XC Information 16914 -------------- 16915 Slater Exchange Functional 1.000 local 16916 VWN V Correlation Functional 1.000 local 16917 16918 Grid Information 16919 ---------------- 16920 Grid used for XC integration: medium 16921 Radial quadrature: Mura-Knowles 16922 Angular quadrature: Lebedev. 16923 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 16924 --- ---------- --------- --------- --------- 16925 Ne 0.50 49 3.0 434 16926 Grid pruning is: on 16927 Number of quadrature shells: 49 16928 Spatial weights used: Erf1 16929 16930 Convergence Information 16931 ----------------------- 16932 Convergence aids based upon iterative change in 16933 total energy or number of iterations. 16934 Levelshifting, if invoked, occurs when the 16935 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 16936 DIIS, if invoked, will attempt to extrapolate 16937 using up to (NFOCK): 10 stored Fock matrices. 16938 16939 Damping( 0%) Levelshifting(0.5) DIIS 16940 --------------- ------------------- --------------- 16941 dE on: start ASAP start 16942 dE off: 2 iters 30 iters 30 iters 16943 16944 16945 Screening Tolerance Information 16946 ------------------------------- 16947 Density screening/tol_rho: 1.00D-10 16948 AO Gaussian exp screening on grid/accAOfunc: 14 16949 CD Gaussian exp screening on grid/accCDfunc: 20 16950 XC Gaussian exp screening on grid/accXCfunc: 20 16951 Schwarz screening/accCoul: 1.00D-08 16952 16953 ================================== 16954 === Current Density Functional === 16955 ================================== 16956 16957 1.00000000 Hartree-Fock Exchange 16958 1.00000000 M05-2X Correlation (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 16959 16960 Superposition of Atomic Density Guess 16961 ------------------------------------- 16962 16963 Sum of atomic energies: -128.50462544 16964 16965 Non-variational initial energy 16966 ------------------------------ 16967 16968 Total energy = -128.504625 16969 1-e energy = -182.542959 16970 2-e energy = 54.038334 16971 HOMO = -0.852610 16972 LUMO = 1.078259 16973 16974 Time after variat. SCF: 5.5 16975 Time prior to 1st pass: 5.5 16976 16977 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 16978 Record size in doubles = 12289 No. of grid_pts per rec = 3070 16979 Max. records in memory = 3 Max. recs in file = 253312716 16980 16981 16982 Memory utilization after 1st SCF pass: 16983 Heap Space remaining (MW): 13.07 13069003 16984 Stack Space remaining (MW): 13.11 13107024 16985 16986 convergence iter energy DeltaE RMS-Dens Diis-err time 16987 ---------------- ----- ----------------- --------- --------- --------- ------ 16988 d= 0,ls=0.0,diis 1 -128.9394846125 -1.29D+02 2.24D-03 3.61D-03 5.5 16989 d= 0,ls=0.0,diis 2 -128.9397310033 -2.46D-04 6.91D-04 8.72D-04 5.5 16990 d= 0,ls=0.0,diis 3 -128.9397829327 -5.19D-05 9.55D-05 6.11D-06 5.5 16991 d= 0,ls=0.0,diis 4 -128.9397835454 -6.13D-07 1.09D-05 8.55D-08 5.5 16992 d= 0,ls=0.0,diis 5 -128.9397835514 -5.95D-09 1.35D-07 7.02D-12 5.5 16993 16994 16995 Total DFT energy = -128.939783551371 16996 One electron energy = -182.688684319918 16997 Coulomb energy = 66.269624419546 16998 Exchange-Corr. energy = -12.520723650998 16999 Nuclear repulsion energy = 0.000000000000 17000 17001 Numeric. integr. density = 9.999999409449 17002 17003 Total iterative time = 0.1s 17004 17005 17006 17007 DFT Final Molecular Orbital Analysis 17008 ------------------------------------ 17009 17010 Vector 1 Occ=2.000000D+00 E=-3.277867D+01 17011 MO Center= -6.6D-18, -1.1D-17, 5.8D-19, r^2= 9.5D-03 17012 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17013 ----- ------------ --------------- ----- ------------ --------------- 17014 1 1.000164 1 Ne s 17015 17016 Vector 2 Occ=2.000000D+00 E=-1.968532D+00 17017 MO Center= 3.1D-17, 3.8D-17, -3.8D-17, r^2= 2.7D-01 17018 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17019 ----- ------------ --------------- ----- ------------ --------------- 17020 2 0.575816 1 Ne s 3 0.498413 1 Ne s 17021 1 -0.257639 1 Ne s 17022 17023 Vector 3 Occ=2.000000D+00 E=-8.988099D-01 17024 MO Center= 3.4D-18, -2.1D-18, 5.2D-17, r^2= 3.5D-01 17025 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17026 ----- ------------ --------------- ----- ------------ --------------- 17027 6 0.761207 1 Ne pz 9 0.303072 1 Ne pz 17028 4 0.252969 1 Ne px 17029 17030 Vector 4 Occ=2.000000D+00 E=-8.988099D-01 17031 MO Center= -1.8D-17, 1.3D-17, 4.0D-17, r^2= 3.5D-01 17032 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17033 ----- ------------ --------------- ----- ------------ --------------- 17034 5 0.799562 1 Ne py 8 0.318343 1 Ne py 17035 17036 Vector 5 Occ=2.000000D+00 E=-8.988099D-01 17037 MO Center= -2.9D-18, 3.2D-17, -6.7D-17, r^2= 3.5D-01 17038 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17039 ----- ------------ --------------- ----- ------------ --------------- 17040 4 0.769116 1 Ne px 7 0.306221 1 Ne px 17041 6 -0.246052 1 Ne pz 17042 17043 Vector 6 Occ=0.000000D+00 E= 1.051449D+00 17044 MO Center= 1.6D-17, 3.9D-17, 1.6D-17, r^2= 1.1D+00 17045 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17046 ----- ------------ --------------- ----- ------------ --------------- 17047 8 0.902599 1 Ne py 5 -0.654037 1 Ne py 17048 7 -0.589687 1 Ne px 4 0.427296 1 Ne px 17049 17050 Vector 7 Occ=0.000000D+00 E= 1.051449D+00 17051 MO Center= -8.2D-17, -9.1D-17, 5.0D-17, r^2= 1.1D+00 17052 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17053 ----- ------------ --------------- ----- ------------ --------------- 17054 9 0.954487 1 Ne pz 6 -0.691636 1 Ne pz 17055 7 -0.427481 1 Ne px 4 0.309759 1 Ne px 17056 8 -0.262455 1 Ne py 5 0.190179 1 Ne py 17057 17058 Vector 8 Occ=0.000000D+00 E= 1.051449D+00 17059 MO Center= -1.1D-16, -1.0D-16, -5.6D-18, r^2= 1.1D+00 17060 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17061 ----- ------------ --------------- ----- ------------ --------------- 17062 7 0.795109 1 Ne px 4 -0.576148 1 Ne px 17063 8 0.528300 1 Ne py 9 0.501367 1 Ne pz 17064 5 -0.382814 1 Ne py 6 -0.363299 1 Ne pz 17065 17066 Vector 9 Occ=0.000000D+00 E= 1.309204D+00 17067 MO Center= 1.7D-16, 8.4D-17, -5.1D-18, r^2= 9.4D-01 17068 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17069 ----- ------------ --------------- ----- ------------ --------------- 17070 3 2.666513 1 Ne s 2 -1.468585 1 Ne s 17071 10 -0.568527 1 Ne dxx 13 -0.568527 1 Ne dyy 17072 15 -0.568527 1 Ne dzz 17073 17074 Vector 10 Occ=0.000000D+00 E= 2.984413D+00 17075 MO Center= -5.5D-17, 1.3D-16, -1.2D-16, r^2= 4.1D-01 17076 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17077 ----- ------------ --------------- ----- ------------ --------------- 17078 12 1.035013 1 Ne dxz 14 -0.924969 1 Ne dyz 17079 11 -0.748370 1 Ne dxy 10 0.387352 1 Ne dxx 17080 13 -0.319173 1 Ne dyy 17081 17082 Vector 11 Occ=0.000000D+00 E= 2.984413D+00 17083 MO Center= -9.4D-17, 2.8D-17, -6.8D-18, r^2= 4.1D-01 17084 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17085 ----- ------------ --------------- ----- ------------ --------------- 17086 13 -0.792929 1 Ne dyy 10 0.727766 1 Ne dxx 17087 14 0.689520 1 Ne dyz 11 0.436586 1 Ne dxy 17088 17089 Vector 12 Occ=0.000000D+00 E= 2.984413D+00 17090 MO Center= 6.7D-17, -4.3D-17, -8.1D-17, r^2= 4.1D-01 17091 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17092 ----- ------------ --------------- ----- ------------ --------------- 17093 12 1.344791 1 Ne dxz 11 0.903497 1 Ne dxy 17094 14 0.464873 1 Ne dyz 10 -0.216445 1 Ne dxx 17095 13 0.176374 1 Ne dyy 17096 17097 Vector 13 Occ=0.000000D+00 E= 2.984413D+00 17098 MO Center= 2.5D-17, 1.4D-16, -6.3D-17, r^2= 4.1D-01 17099 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17100 ----- ------------ --------------- ----- ------------ --------------- 17101 14 -1.204925 1 Ne dyz 11 1.178539 1 Ne dxy 17102 12 -0.330409 1 Ne dxz 17103 17104 Vector 14 Occ=0.000000D+00 E= 2.984413D+00 17105 MO Center= 7.1D-17, 9.7D-17, 9.0D-17, r^2= 4.1D-01 17106 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17107 ----- ------------ --------------- ----- ------------ --------------- 17108 15 0.991635 1 Ne dzz 10 -0.520586 1 Ne dxx 17109 13 -0.471048 1 Ne dyy 11 -0.209934 1 Ne dxy 17110 17111 Vector 15 Occ=0.000000D+00 E= 5.311765D+00 17112 MO Center= -1.1D-19, -1.4D-18, -1.4D-18, r^2= 5.5D-01 17113 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17114 ----- ------------ --------------- ----- ------------ --------------- 17115 3 2.610921 1 Ne s 10 -1.407569 1 Ne dxx 17116 13 -1.407569 1 Ne dyy 15 -1.407569 1 Ne dzz 17117 1 -0.438627 1 Ne s 2 0.417736 1 Ne s 17118 17119 ----------------------- 17120 Performance information 17121 ----------------------- 17122 17123 Timer overhead = 5.00D-07 seconds/call 17124 17125 Nr. of calls CPU time (s) Wall time (s) GFlops 17126 --------------- ------------------- ------------------------------ ------------------- 17127Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 17128dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.25E-4 2.26E-4 4.53E-5 0.0 0.0 0.0 17129dft: gues 1 1 1 2.20E-2 2.30E-2 2.40E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 17130dft: xc 5 5 5 7.30E-2 7.42E-2 7.70E-2 7.91E-2 7.91E-2 7.91E-2 1.58E-2 0.0 0.0 0.0 17131dft:xcrho 30 42 50 8.00E-3 9.25E-3 1.10E-2 1.09E-2 1.11E-2 1.16E-2 2.33E-4 0.0 0.0 0.0 17132dft:tabcd 30 42 50 5.00E-3 9.00E-3 1.30E-2 7.60E-3 7.98E-3 8.65E-3 1.73E-4 0.0 0.0 0.0 17133dft:ebf 30 42 50 4.00E-3 7.50E-3 1.10E-2 6.19E-3 6.41E-3 6.81E-3 1.36E-4 0.0 0.0 0.0 17134dft:excf 30 42 50 7.00E-3 9.00E-3 1.10E-2 8.61E-3 8.80E-3 9.16E-3 1.83E-4 0.0 0.0 0.0 17135dft:diag 6 6 6 0.0 0.0 0.0 2.90E-4 2.91E-4 2.91E-4 4.86E-5 0.0 0.0 0.0 17136dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.64E-5 3.81E-5 7.63E-6 0.0 0.0 0.0 17137dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 4.80E-4 4.80E-4 4.80E-4 9.61E-5 0.0 0.0 0.0 17138dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 1.70E-3 1.70E-3 1.70E-3 3.41E-4 0.0 0.0 0.0 17139dft:fockb 5 5 5 7.30E-2 7.42E-2 7.70E-2 7.95E-2 7.95E-2 7.95E-2 1.59E-2 0.0 0.0 0.0 17140dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.00E-3 1.04E-3 1.05E-3 2.56E-5 0.0 0.0 0.0 17141dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.38E-3 2.38E-3 2.38E-3 2.38E-3 0.0 0.0 0.0 17142dft:scf 1 1 1 0.10 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 17143dft:total 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 17144 17145 The average no. of pstat calls per process was 2.49D+02 17146 with a timing overhead of 1.24D-04s 17147 17148 17149 Task times cpu: 0.1s wall: 0.1s 17150 17151 17152 NWChem Input Module 17153 ------------------- 17154 17155 17156 17157 NWChem DFT Module 17158 ----------------- 17159 17160 17161 17162 17163 Summary of "ao basis" -> "ao basis" (cartesian) 17164 ------------------------------------------------------------------------------ 17165 Tag Description Shells Functions and Types 17166 ---------------- ------------------------------ ------ --------------------- 17167 Ne user specified 6 15 3s2p1d 17168 17169 17170 Caching 1-el integrals 17171 17172 General Information 17173 ------------------- 17174 SCF calculation type: DFT 17175 Wavefunction type: closed shell. 17176 No. of atoms : 1 17177 No. of electrons : 10 17178 Alpha electrons : 5 17179 Beta electrons : 5 17180 Charge : 0 17181 Spin multiplicity: 1 17182 Use of symmetry is: off; symmetry adaption is: off 17183 Maximum number of iterations: 30 17184 AO basis - number of functions: 15 17185 number of shells: 6 17186 Convergence on energy requested: 1.00D-06 17187 Convergence on density requested: 1.00D-05 17188 Convergence on gradient requested: 5.00D-04 17189 17190 XC Information 17191 -------------- 17192 Slater Exchange Functional 1.000 local 17193 VWN V Correlation Functional 1.000 local 17194 17195 Grid Information 17196 ---------------- 17197 Grid used for XC integration: medium 17198 Radial quadrature: Mura-Knowles 17199 Angular quadrature: Lebedev. 17200 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 17201 --- ---------- --------- --------- --------- 17202 Ne 0.50 49 3.0 434 17203 Grid pruning is: on 17204 Number of quadrature shells: 49 17205 Spatial weights used: Erf1 17206 17207 Convergence Information 17208 ----------------------- 17209 Convergence aids based upon iterative change in 17210 total energy or number of iterations. 17211 Levelshifting, if invoked, occurs when the 17212 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 17213 DIIS, if invoked, will attempt to extrapolate 17214 using up to (NFOCK): 10 stored Fock matrices. 17215 17216 Damping( 0%) Levelshifting(0.5) DIIS 17217 --------------- ------------------- --------------- 17218 dE on: start ASAP start 17219 dE off: 2 iters 30 iters 30 iters 17220 17221 17222 Screening Tolerance Information 17223 ------------------------------- 17224 Density screening/tol_rho: 1.00D-10 17225 AO Gaussian exp screening on grid/accAOfunc: 14 17226 CD Gaussian exp screening on grid/accCDfunc: 20 17227 XC Gaussian exp screening on grid/accXCfunc: 20 17228 Schwarz screening/accCoul: 1.00D-08 17229 17230 ================================== 17231 === Current Density Functional === 17232 ================================== 17233 17234 1.00000000 Hartree-Fock Exchange 17235 1.00000000 M06 Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 17236 17237 Superposition of Atomic Density Guess 17238 ------------------------------------- 17239 17240 Sum of atomic energies: -128.50462544 17241 17242 Non-variational initial energy 17243 ------------------------------ 17244 17245 Total energy = -128.504625 17246 1-e energy = -182.542959 17247 2-e energy = 54.038334 17248 HOMO = -0.852610 17249 LUMO = 1.078259 17250 17251 Time after variat. SCF: 5.6 17252 Time prior to 1st pass: 5.6 17253 17254 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 17255 Record size in doubles = 12289 No. of grid_pts per rec = 3070 17256 Max. records in memory = 3 Max. recs in file = 253312716 17257 17258 17259 Memory utilization after 1st SCF pass: 17260 Heap Space remaining (MW): 13.07 13069003 17261 Stack Space remaining (MW): 13.11 13107024 17262 17263 convergence iter energy DeltaE RMS-Dens Diis-err time 17264 ---------------- ----- ----------------- --------- --------- --------- ------ 17265 d= 0,ls=0.0,diis 1 -128.9493263541 -1.29D+02 2.07D-03 8.91D-03 5.6 17266 d= 0,ls=0.0,diis 2 -128.9495162963 -1.90D-04 6.27D-04 2.75D-04 5.6 17267 d= 0,ls=0.0,diis 3 -128.9495373741 -2.11D-05 1.77D-04 5.42D-05 5.6 17268 d= 0,ls=0.0,diis 4 -128.9495407335 -3.36D-06 2.00D-05 2.17D-07 5.6 17269 d= 0,ls=0.0,diis 5 -128.9495407510 -1.75D-08 3.15D-07 1.00D-10 5.6 17270 17271 17272 Total DFT energy = -128.949540751001 17273 One electron energy = -182.631586968572 17274 Coulomb energy = 66.207784202520 17275 Exchange-Corr. energy = -12.525737984948 17276 Nuclear repulsion energy = 0.000000000000 17277 17278 Numeric. integr. density = 9.999999395797 17279 17280 Total iterative time = 0.1s 17281 17282 17283 17284 DFT Final Molecular Orbital Analysis 17285 ------------------------------------ 17286 17287 Vector 1 Occ=2.000000D+00 E=-3.278644D+01 17288 MO Center= 6.5D-18, 8.8D-18, 2.0D-18, r^2= 9.4D-03 17289 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17290 ----- ------------ --------------- ----- ------------ --------------- 17291 1 1.000804 1 Ne s 17292 17293 Vector 2 Occ=2.000000D+00 E=-1.971038D+00 17294 MO Center= -3.0D-17, -7.8D-17, -2.8D-17, r^2= 2.7D-01 17295 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17296 ----- ------------ --------------- ----- ------------ --------------- 17297 2 0.585152 1 Ne s 3 0.485084 1 Ne s 17298 1 -0.257186 1 Ne s 17299 17300 Vector 3 Occ=2.000000D+00 E=-8.891436D-01 17301 MO Center= -9.2D-18, 2.3D-17, -3.4D-17, r^2= 3.5D-01 17302 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17303 ----- ------------ --------------- ----- ------------ --------------- 17304 5 0.634022 1 Ne py 4 0.499825 1 Ne px 17305 8 0.256213 1 Ne py 7 0.201983 1 Ne px 17306 17307 Vector 4 Occ=2.000000D+00 E=-8.891436D-01 17308 MO Center= -1.1D-17, 5.5D-17, 5.3D-17, r^2= 3.5D-01 17309 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17310 ----- ------------ --------------- ----- ------------ --------------- 17311 6 0.743512 1 Ne pz 9 0.300458 1 Ne pz 17312 4 -0.249531 1 Ne px 5 0.191709 1 Ne py 17313 17314 Vector 5 Occ=2.000000D+00 E=-8.891436D-01 17315 MO Center= 2.8D-18, 3.1D-17, -4.6D-17, r^2= 3.5D-01 17316 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17317 ----- ------------ --------------- ----- ------------ --------------- 17318 4 0.582869 1 Ne px 5 -0.461618 1 Ne py 17319 6 0.314642 1 Ne pz 7 0.235541 1 Ne px 17320 8 -0.186543 1 Ne py 17321 17322 Vector 6 Occ=0.000000D+00 E= 1.018970D+00 17323 MO Center= 1.3D-16, -3.3D-17, -2.3D-16, r^2= 1.1D+00 17324 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17325 ----- ------------ --------------- ----- ------------ --------------- 17326 7 0.794916 1 Ne px 9 -0.705255 1 Ne pz 17327 4 -0.578676 1 Ne px 6 0.513405 1 Ne pz 17328 8 -0.175985 1 Ne py 17329 17330 Vector 7 Occ=0.000000D+00 E= 1.018970D+00 17331 MO Center= -6.4D-17, 8.2D-17, -5.6D-17, r^2= 1.1D+00 17332 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17333 ----- ------------ --------------- ----- ------------ --------------- 17334 8 0.791457 1 Ne py 9 -0.624667 1 Ne pz 17335 5 -0.576158 1 Ne py 6 0.454740 1 Ne pz 17336 7 -0.378989 1 Ne px 4 0.275893 1 Ne px 17337 17338 Vector 8 Occ=0.000000D+00 E= 1.018970D+00 17339 MO Center= -3.0D-17, -4.9D-17, -5.6D-17, r^2= 1.1D+00 17340 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17341 ----- ------------ --------------- ----- ------------ --------------- 17342 8 0.709134 1 Ne py 7 0.620259 1 Ne px 17343 9 0.522162 1 Ne pz 5 -0.516229 1 Ne py 17344 4 -0.451531 1 Ne px 6 -0.380119 1 Ne pz 17345 17346 Vector 9 Occ=0.000000D+00 E= 1.262153D+00 17347 MO Center= -1.5D-16, 5.8D-17, 3.2D-16, r^2= 9.5D-01 17348 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17349 ----- ------------ --------------- ----- ------------ --------------- 17350 3 2.704428 1 Ne s 2 -1.459319 1 Ne s 17351 10 -0.587378 1 Ne dxx 13 -0.587378 1 Ne dyy 17352 15 -0.587378 1 Ne dzz 17353 17354 Vector 10 Occ=0.000000D+00 E= 2.976247D+00 17355 MO Center= 2.7D-17, 2.5D-17, 7.9D-17, r^2= 4.1D-01 17356 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17357 ----- ------------ --------------- ----- ------------ --------------- 17358 14 1.475178 1 Ne dyz 12 0.464146 1 Ne dxz 17359 13 -0.420652 1 Ne dyy 10 0.348428 1 Ne dxx 17360 17361 Vector 11 Occ=0.000000D+00 E= 2.976247D+00 17362 MO Center= 1.1D-16, -1.4D-16, 1.0D-16, r^2= 4.1D-01 17363 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17364 ----- ------------ --------------- ----- ------------ --------------- 17365 11 1.253429 1 Ne dxy 12 -1.139342 1 Ne dxz 17366 13 -0.184459 1 Ne dyy 14 0.169482 1 Ne dyz 17367 17368 Vector 12 Occ=0.000000D+00 E= 2.976247D+00 17369 MO Center= -1.1D-16, 4.8D-17, 1.3D-16, r^2= 4.1D-01 17370 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17371 ----- ------------ --------------- ----- ------------ --------------- 17372 10 0.885042 1 Ne dxx 15 -0.729418 1 Ne dzz 17373 11 -0.328523 1 Ne dxy 12 -0.328502 1 Ne dxz 17374 14 -0.324069 1 Ne dyz 13 -0.155624 1 Ne dyy 17375 17376 Vector 13 Occ=0.000000D+00 E= 2.976247D+00 17377 MO Center= -1.0D-17, -1.3D-19, 5.4D-17, r^2= 4.1D-01 17378 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17379 ----- ------------ --------------- ----- ------------ --------------- 17380 13 0.846438 1 Ne dyy 15 -0.673982 1 Ne dzz 17381 14 0.548355 1 Ne dyz 11 0.499339 1 Ne dxy 17382 12 0.221517 1 Ne dxz 10 -0.172456 1 Ne dxx 17383 17384 Vector 14 Occ=0.000000D+00 E= 2.976247D+00 17385 MO Center= -1.5D-16, -2.2D-18, -5.5D-17, r^2= 4.1D-01 17386 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17387 ----- ------------ --------------- ----- ------------ --------------- 17388 12 1.153034 1 Ne dxz 11 1.034583 1 Ne dxy 17389 14 -0.624029 1 Ne dyz 10 0.238090 1 Ne dxx 17390 13 -0.219890 1 Ne dyy 17391 17392 Vector 15 Occ=0.000000D+00 E= 5.275528D+00 17393 MO Center= 7.6D-18, -1.3D-17, 1.2D-17, r^2= 5.4D-01 17394 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17395 ----- ------------ --------------- ----- ------------ --------------- 17396 3 2.574170 1 Ne s 10 -1.399788 1 Ne dxx 17397 13 -1.399788 1 Ne dyy 15 -1.399788 1 Ne dzz 17398 1 -0.437296 1 Ne s 2 0.436812 1 Ne s 17399 17400 ----------------------- 17401 Performance information 17402 ----------------------- 17403 17404 Timer overhead = 4.00D-07 seconds/call 17405 17406 Nr. of calls CPU time (s) Wall time (s) GFlops 17407 --------------- ------------------- ------------------------------ ------------------- 17408Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 17409dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.22E-4 2.23E-4 4.47E-5 0.0 0.0 0.0 17410dft: gues 1 1 1 2.10E-2 2.25E-2 2.30E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 17411dft: xc 5 5 5 7.60E-2 7.97E-2 8.40E-2 8.27E-2 8.27E-2 8.27E-2 1.65E-2 0.0 0.0 0.0 17412dft:xcrho 30 42 50 9.00E-3 1.02E-2 1.20E-2 1.09E-2 1.12E-2 1.16E-2 2.32E-4 0.0 0.0 0.0 17413dft:tabcd 30 42 50 6.00E-3 7.75E-3 9.00E-3 7.61E-3 7.74E-3 8.06E-3 1.61E-4 0.0 0.0 0.0 17414dft:ebf 30 42 50 3.00E-3 5.00E-3 7.00E-3 6.09E-3 6.42E-3 6.88E-3 1.38E-4 0.0 0.0 0.0 17415dft:excf 30 42 50 1.10E-2 1.15E-2 1.30E-2 1.14E-2 1.16E-2 1.21E-2 2.42E-4 0.0 0.0 0.0 17416dft:diag 6 6 6 0.0 0.0 0.0 2.95E-4 2.95E-4 2.96E-4 4.94E-5 0.0 0.0 0.0 17417dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.87E-5 4.05E-5 8.11E-6 0.0 0.0 0.0 17418dft:bld12 5 5 5 0.0 0.0 0.0 4.74E-4 4.75E-4 4.75E-4 9.51E-5 0.0 0.0 0.0 17419dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.70E-3 1.70E-3 1.70E-3 3.40E-4 0.0 0.0 0.0 17420dft:fockb 5 5 5 7.60E-2 7.97E-2 8.40E-2 8.31E-2 8.31E-2 8.31E-2 1.66E-2 0.0 0.0 0.0 17421dft:dgemm 41 41 41 0.0 0.0 0.0 9.89E-4 1.03E-3 1.04E-3 2.55E-5 0.0 0.0 0.0 17422dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.50E-3 2.50E-3 2.50E-3 2.50E-3 0.0 0.0 0.0 17423dft:scf 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 17424dft:total 1 1 1 0.11 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 17425 17426 The average no. of pstat calls per process was 2.49D+02 17427 with a timing overhead of 9.96D-05s 17428 17429 17430 Task times cpu: 0.1s wall: 0.1s 17431 17432 17433 NWChem Input Module 17434 ------------------- 17435 17436 17437 17438 NWChem DFT Module 17439 ----------------- 17440 17441 17442 17443 17444 Summary of "ao basis" -> "ao basis" (cartesian) 17445 ------------------------------------------------------------------------------ 17446 Tag Description Shells Functions and Types 17447 ---------------- ------------------------------ ------ --------------------- 17448 Ne user specified 6 15 3s2p1d 17449 17450 17451 Caching 1-el integrals 17452 17453 General Information 17454 ------------------- 17455 SCF calculation type: DFT 17456 Wavefunction type: closed shell. 17457 No. of atoms : 1 17458 No. of electrons : 10 17459 Alpha electrons : 5 17460 Beta electrons : 5 17461 Charge : 0 17462 Spin multiplicity: 1 17463 Use of symmetry is: off; symmetry adaption is: off 17464 Maximum number of iterations: 30 17465 AO basis - number of functions: 15 17466 number of shells: 6 17467 Convergence on energy requested: 1.00D-06 17468 Convergence on density requested: 1.00D-05 17469 Convergence on gradient requested: 5.00D-04 17470 17471 XC Information 17472 -------------- 17473 Slater Exchange Functional 1.000 local 17474 VWN V Correlation Functional 1.000 local 17475 17476 Grid Information 17477 ---------------- 17478 Grid used for XC integration: medium 17479 Radial quadrature: Mura-Knowles 17480 Angular quadrature: Lebedev. 17481 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 17482 --- ---------- --------- --------- --------- 17483 Ne 0.50 49 3.0 434 17484 Grid pruning is: on 17485 Number of quadrature shells: 49 17486 Spatial weights used: Erf1 17487 17488 Convergence Information 17489 ----------------------- 17490 Convergence aids based upon iterative change in 17491 total energy or number of iterations. 17492 Levelshifting, if invoked, occurs when the 17493 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 17494 DIIS, if invoked, will attempt to extrapolate 17495 using up to (NFOCK): 10 stored Fock matrices. 17496 17497 Damping( 0%) Levelshifting(0.5) DIIS 17498 --------------- ------------------- --------------- 17499 dE on: start ASAP start 17500 dE off: 2 iters 30 iters 30 iters 17501 17502 17503 Screening Tolerance Information 17504 ------------------------------- 17505 Density screening/tol_rho: 1.00D-10 17506 AO Gaussian exp screening on grid/accAOfunc: 14 17507 CD Gaussian exp screening on grid/accCDfunc: 20 17508 XC Gaussian exp screening on grid/accXCfunc: 20 17509 Schwarz screening/accCoul: 1.00D-08 17510 17511 ================================== 17512 === Current Density Functional === 17513 ================================== 17514 17515 1.00000000 Hartree-Fock Exchange 17516 1.00000000 M06-L Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 17517 17518 Superposition of Atomic Density Guess 17519 ------------------------------------- 17520 17521 Sum of atomic energies: -128.50462544 17522 17523 Non-variational initial energy 17524 ------------------------------ 17525 17526 Total energy = -128.504625 17527 1-e energy = -182.542959 17528 2-e energy = 54.038334 17529 HOMO = -0.852610 17530 LUMO = 1.078259 17531 17532 Time after variat. SCF: 5.7 17533 Time prior to 1st pass: 5.7 17534 17535 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 17536 Record size in doubles = 12289 No. of grid_pts per rec = 3070 17537 Max. records in memory = 3 Max. recs in file = 253312716 17538 17539 17540 Memory utilization after 1st SCF pass: 17541 Heap Space remaining (MW): 13.07 13069003 17542 Stack Space remaining (MW): 13.11 13107024 17543 17544 convergence iter energy DeltaE RMS-Dens Diis-err time 17545 ---------------- ----- ----------------- --------- --------- --------- ------ 17546 d= 0,ls=0.0,diis 1 -128.9312287932 -1.29D+02 1.60D-03 6.52D-03 5.7 17547 d= 0,ls=0.0,diis 2 -128.9313739781 -1.45D-04 5.24D-04 1.79D-04 5.7 17548 d= 0,ls=0.0,diis 3 -128.9313874354 -1.35D-05 1.36D-04 3.84D-05 5.7 17549 d= 0,ls=0.0,diis 4 -128.9313897307 -2.30D-06 8.86D-06 6.17D-08 5.8 17550 d= 0,ls=0.0,diis 5 -128.9313897355 -4.75D-09 8.73D-07 2.27D-10 5.8 17551 17552 17553 Total DFT energy = -128.931389735462 17554 One electron energy = -182.613270960678 17555 Coulomb energy = 66.185842071867 17556 Exchange-Corr. energy = -12.503960846651 17557 Nuclear repulsion energy = 0.000000000000 17558 17559 Numeric. integr. density = 9.999999395233 17560 17561 Total iterative time = 0.1s 17562 17563 17564 17565 DFT Final Molecular Orbital Analysis 17566 ------------------------------------ 17567 17568 Vector 1 Occ=2.000000D+00 E=-3.277761D+01 17569 MO Center= -5.7D-18, -3.6D-18, 3.3D-19, r^2= 9.4D-03 17570 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17571 ----- ------------ --------------- ----- ------------ --------------- 17572 1 1.000654 1 Ne s 17573 17574 Vector 2 Occ=2.000000D+00 E=-1.967590D+00 17575 MO Center= 6.2D-18, 2.1D-17, 6.6D-19, r^2= 2.7D-01 17576 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17577 ----- ------------ --------------- ----- ------------ --------------- 17578 2 0.580701 1 Ne s 3 0.500644 1 Ne s 17579 1 -0.258337 1 Ne s 17580 17581 Vector 3 Occ=2.000000D+00 E=-8.915129D-01 17582 MO Center= 2.4D-17, -2.1D-18, -3.0D-17, r^2= 3.5D-01 17583 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17584 ----- ------------ --------------- ----- ------------ --------------- 17585 4 0.804722 1 Ne px 7 0.325366 1 Ne px 17586 17587 Vector 4 Occ=2.000000D+00 E=-8.915129D-01 17588 MO Center= 2.9D-17, 8.4D-18, -1.8D-17, r^2= 3.5D-01 17589 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17590 ----- ------------ --------------- ----- ------------ --------------- 17591 6 0.695897 1 Ne pz 5 0.409074 1 Ne py 17592 9 0.281366 1 Ne pz 8 0.165397 1 Ne py 17593 17594 Vector 5 Occ=2.000000D+00 E=-8.915129D-01 17595 MO Center= -6.4D-19, -2.1D-17, 5.2D-17, r^2= 3.5D-01 17596 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17597 ----- ------------ --------------- ----- ------------ --------------- 17598 5 0.693470 1 Ne py 6 -0.408329 1 Ne pz 17599 8 0.280384 1 Ne py 9 -0.165096 1 Ne pz 17600 17601 Vector 6 Occ=0.000000D+00 E= 1.033148D+00 17602 MO Center= 6.3D-17, 4.2D-17, 3.3D-17, r^2= 1.1D+00 17603 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17604 ----- ------------ --------------- ----- ------------ --------------- 17605 8 0.933494 1 Ne py 5 -0.679669 1 Ne py 17606 7 0.462515 1 Ne px 4 -0.336753 1 Ne px 17607 9 0.273547 1 Ne pz 6 -0.199167 1 Ne pz 17608 17609 Vector 7 Occ=0.000000D+00 E= 1.033148D+00 17610 MO Center= -1.0D-16, 7.9D-17, -6.4D-17, r^2= 1.1D+00 17611 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17612 ----- ------------ --------------- ----- ------------ --------------- 17613 7 0.755969 1 Ne px 4 -0.550415 1 Ne px 17614 9 0.549410 1 Ne pz 8 -0.535554 1 Ne py 17615 6 -0.400021 1 Ne pz 5 0.389932 1 Ne py 17616 17617 Vector 8 Occ=0.000000D+00 E= 1.033148D+00 17618 MO Center= 6.4D-18, 3.3D-18, 3.0D-17, r^2= 1.1D+00 17619 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17620 ----- ------------ --------------- ----- ------------ --------------- 17621 9 0.885144 1 Ne pz 6 -0.644466 1 Ne pz 17622 7 -0.612168 1 Ne px 4 0.445715 1 Ne px 17623 17624 Vector 9 Occ=0.000000D+00 E= 1.275186D+00 17625 MO Center= 1.6D-19, -1.5D-16, -1.8D-17, r^2= 9.4D-01 17626 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17627 ----- ------------ --------------- ----- ------------ --------------- 17628 3 2.679317 1 Ne s 2 -1.465336 1 Ne s 17629 10 -0.574779 1 Ne dxx 13 -0.574779 1 Ne dyy 17630 15 -0.574779 1 Ne dzz 17631 17632 Vector 10 Occ=0.000000D+00 E= 2.996900D+00 17633 MO Center= -1.4D-18, -3.6D-17, 3.4D-17, r^2= 4.1D-01 17634 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17635 ----- ------------ --------------- ----- ------------ --------------- 17636 12 1.219092 1 Ne dxz 11 -0.895450 1 Ne dxy 17637 10 -0.447441 1 Ne dxx 13 0.306686 1 Ne dyy 17638 14 -0.289549 1 Ne dyz 17639 17640 Vector 11 Occ=0.000000D+00 E= 2.996900D+00 17641 MO Center= -7.3D-17, -1.6D-16, 6.8D-17, r^2= 4.1D-01 17642 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17643 ----- ------------ --------------- ----- ------------ --------------- 17644 14 1.426144 1 Ne dyz 12 0.824182 1 Ne dxz 17645 11 0.335521 1 Ne dxy 13 -0.226995 1 Ne dyy 17646 10 0.183647 1 Ne dxx 17647 17648 Vector 12 Occ=0.000000D+00 E= 2.996900D+00 17649 MO Center= 4.9D-17, 7.0D-17, 4.8D-17, r^2= 4.1D-01 17650 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17651 ----- ------------ --------------- ----- ------------ --------------- 17652 10 0.812402 1 Ne dxx 14 -0.714837 1 Ne dyz 17653 12 0.669479 1 Ne dxz 13 -0.515116 1 Ne dyy 17654 15 -0.297287 1 Ne dzz 17655 17656 Vector 13 Occ=0.000000D+00 E= 2.996900D+00 17657 MO Center= 2.9D-17, 8.2D-18, -1.1D-17, r^2= 4.1D-01 17658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17659 ----- ------------ --------------- ----- ------------ --------------- 17660 11 1.426524 1 Ne dxy 12 0.608485 1 Ne dxz 17661 14 -0.593680 1 Ne dyz 10 -0.280598 1 Ne dxx 17662 15 0.179388 1 Ne dzz 17663 17664 Vector 14 Occ=0.000000D+00 E= 2.996900D+00 17665 MO Center= 1.6D-17, 1.1D-16, -3.9D-17, r^2= 4.1D-01 17666 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17667 ----- ------------ --------------- ----- ------------ --------------- 17668 15 0.926148 1 Ne dzz 13 -0.760809 1 Ne dyy 17669 11 -0.193027 1 Ne dxy 10 -0.165339 1 Ne dxx 17670 17671 Vector 15 Occ=0.000000D+00 E= 5.319448D+00 17672 MO Center= -1.2D-17, 4.9D-18, -5.8D-19, r^2= 5.4D-01 17673 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17674 ----- ------------ --------------- ----- ------------ --------------- 17675 3 2.597347 1 Ne s 10 -1.405044 1 Ne dxx 17676 13 -1.405044 1 Ne dyy 15 -1.405044 1 Ne dzz 17677 1 -0.437062 1 Ne s 2 0.422368 1 Ne s 17678 17679 ----------------------- 17680 Performance information 17681 ----------------------- 17682 17683 Timer overhead = 4.00D-07 seconds/call 17684 17685 Nr. of calls CPU time (s) Wall time (s) GFlops 17686 --------------- ------------------- ------------------------------ ------------------- 17687Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 17688dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.22E-4 2.23E-4 4.46E-5 0.0 0.0 0.0 17689dft: gues 1 1 1 2.10E-2 2.22E-2 2.30E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 17690dft: xc 5 5 5 7.60E-2 7.75E-2 7.90E-2 8.13E-2 8.13E-2 8.13E-2 1.63E-2 0.0 0.0 0.0 17691dft:xcrho 30 42 50 1.00E-2 1.10E-2 1.20E-2 1.09E-2 1.12E-2 1.16E-2 2.33E-4 0.0 0.0 0.0 17692dft:tabcd 30 42 50 7.00E-3 7.50E-3 9.00E-3 7.65E-3 7.80E-3 8.03E-3 1.61E-4 0.0 0.0 0.0 17693dft:ebf 30 42 50 4.00E-3 7.50E-3 1.10E-2 6.15E-3 6.44E-3 6.91E-3 1.38E-4 0.0 0.0 0.0 17694dft:excf 30 42 50 1.10E-2 1.20E-2 1.40E-2 1.14E-2 1.17E-2 1.21E-2 2.42E-4 0.0 0.0 0.0 17695dft:diag 6 6 6 0.0 0.0 0.0 2.94E-4 2.95E-4 2.95E-4 4.92E-5 0.0 0.0 0.0 17696dft:vcoul 5 5 5 0.0 0.0 0.0 3.55E-5 3.78E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 17697dft:bld12 5 5 5 0.0 5.00E-4 1.00E-3 4.88E-4 4.89E-4 4.89E-4 9.78E-5 0.0 0.0 0.0 17698dft:diis 5 5 5 0.0 5.00E-4 1.00E-3 1.71E-3 1.71E-3 1.71E-3 3.42E-4 0.0 0.0 0.0 17699dft:fockb 5 5 5 7.70E-2 7.85E-2 8.00E-2 8.17E-2 8.17E-2 8.17E-2 1.63E-2 0.0 0.0 0.0 17700dft:dgemm 41 41 41 1.00E-3 1.50E-3 2.00E-3 1.01E-3 1.04E-3 1.06E-3 2.58E-5 0.0 0.0 0.0 17701dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.47E-3 2.47E-3 2.47E-3 2.47E-3 0.0 0.0 0.0 17702dft:scf 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 17703dft:total 1 1 1 0.11 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 17704 17705 The average no. of pstat calls per process was 2.49D+02 17706 with a timing overhead of 9.96D-05s 17707 17708 17709 Task times cpu: 0.1s wall: 0.1s 17710 17711 17712 NWChem Input Module 17713 ------------------- 17714 17715 17716 17717 NWChem DFT Module 17718 ----------------- 17719 17720 17721 17722 17723 Summary of "ao basis" -> "ao basis" (cartesian) 17724 ------------------------------------------------------------------------------ 17725 Tag Description Shells Functions and Types 17726 ---------------- ------------------------------ ------ --------------------- 17727 Ne user specified 6 15 3s2p1d 17728 17729 17730 Caching 1-el integrals 17731 17732 General Information 17733 ------------------- 17734 SCF calculation type: DFT 17735 Wavefunction type: closed shell. 17736 No. of atoms : 1 17737 No. of electrons : 10 17738 Alpha electrons : 5 17739 Beta electrons : 5 17740 Charge : 0 17741 Spin multiplicity: 1 17742 Use of symmetry is: off; symmetry adaption is: off 17743 Maximum number of iterations: 30 17744 AO basis - number of functions: 15 17745 number of shells: 6 17746 Convergence on energy requested: 1.00D-06 17747 Convergence on density requested: 1.00D-05 17748 Convergence on gradient requested: 5.00D-04 17749 17750 XC Information 17751 -------------- 17752 Slater Exchange Functional 1.000 local 17753 VWN V Correlation Functional 1.000 local 17754 17755 Grid Information 17756 ---------------- 17757 Grid used for XC integration: medium 17758 Radial quadrature: Mura-Knowles 17759 Angular quadrature: Lebedev. 17760 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 17761 --- ---------- --------- --------- --------- 17762 Ne 0.50 49 3.0 434 17763 Grid pruning is: on 17764 Number of quadrature shells: 49 17765 Spatial weights used: Erf1 17766 17767 Convergence Information 17768 ----------------------- 17769 Convergence aids based upon iterative change in 17770 total energy or number of iterations. 17771 Levelshifting, if invoked, occurs when the 17772 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 17773 DIIS, if invoked, will attempt to extrapolate 17774 using up to (NFOCK): 10 stored Fock matrices. 17775 17776 Damping( 0%) Levelshifting(0.5) DIIS 17777 --------------- ------------------- --------------- 17778 dE on: start ASAP start 17779 dE off: 2 iters 30 iters 30 iters 17780 17781 17782 Screening Tolerance Information 17783 ------------------------------- 17784 Density screening/tol_rho: 1.00D-10 17785 AO Gaussian exp screening on grid/accAOfunc: 14 17786 CD Gaussian exp screening on grid/accCDfunc: 20 17787 XC Gaussian exp screening on grid/accXCfunc: 20 17788 Schwarz screening/accCoul: 1.00D-08 17789 17790 ================================== 17791 === Current Density Functional === 17792 ================================== 17793 17794 1.00000000 Hartree-Fock Exchange 17795 1.00000000 M06-2X Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 17796 17797 Superposition of Atomic Density Guess 17798 ------------------------------------- 17799 17800 Sum of atomic energies: -128.50462544 17801 17802 Non-variational initial energy 17803 ------------------------------ 17804 17805 Total energy = -128.504625 17806 1-e energy = -182.542959 17807 2-e energy = 54.038334 17808 HOMO = -0.852610 17809 LUMO = 1.078259 17810 17811 Time after variat. SCF: 5.8 17812 Time prior to 1st pass: 5.8 17813 17814 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 17815 Record size in doubles = 12289 No. of grid_pts per rec = 3070 17816 Max. records in memory = 3 Max. recs in file = 253312716 17817 17818 17819 Memory utilization after 1st SCF pass: 17820 Heap Space remaining (MW): 13.07 13069003 17821 Stack Space remaining (MW): 13.11 13107024 17822 17823 convergence iter energy DeltaE RMS-Dens Diis-err time 17824 ---------------- ----- ----------------- --------- --------- --------- ------ 17825 d= 0,ls=0.0,diis 1 -128.9226619618 -1.29D+02 2.44D-03 3.90D-03 5.8 17826 d= 0,ls=0.0,diis 2 -128.9228825083 -2.21D-04 7.06D-04 8.79D-04 5.8 17827 d= 0,ls=0.0,diis 3 -128.9229405625 -5.81D-05 2.93D-05 6.64D-07 5.9 17828 d= 0,ls=0.0,diis 4 -128.9229405954 -3.28D-08 1.83D-06 6.69D-09 5.9 17829 17830 17831 Total DFT energy = -128.922940595387 17832 One electron energy = -182.697498300417 17833 Coulomb energy = 66.281458935927 17834 Exchange-Corr. energy = -12.506901230897 17835 Nuclear repulsion energy = 0.000000000000 17836 17837 Numeric. integr. density = 9.999999407183 17838 17839 Total iterative time = 0.1s 17840 17841 17842 17843 DFT Final Molecular Orbital Analysis 17844 ------------------------------------ 17845 17846 Vector 1 Occ=2.000000D+00 E=-3.277422D+01 17847 MO Center= 5.6D-18, -6.0D-18, 1.8D-18, r^2= 9.5D-03 17848 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17849 ----- ------------ --------------- ----- ------------ --------------- 17850 1 1.000438 1 Ne s 17851 17852 Vector 2 Occ=2.000000D+00 E=-1.968744D+00 17853 MO Center= -3.3D-17, 8.5D-17, -4.1D-17, r^2= 2.7D-01 17854 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17855 ----- ------------ --------------- ----- ------------ --------------- 17856 2 0.580586 1 Ne s 3 0.490365 1 Ne s 17857 1 -0.257341 1 Ne s 17858 17859 Vector 3 Occ=2.000000D+00 E=-8.920563D-01 17860 MO Center= 2.4D-18, 2.2D-17, -1.3D-17, r^2= 3.5D-01 17861 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17862 ----- ------------ --------------- ----- ------------ --------------- 17863 6 0.572174 1 Ne pz 5 0.457362 1 Ne py 17864 4 -0.344828 1 Ne px 9 0.228385 1 Ne pz 17865 8 0.182558 1 Ne py 17866 17867 Vector 4 Occ=2.000000D+00 E=-8.920563D-01 17868 MO Center= 6.5D-17, -8.8D-17, 9.1D-17, r^2= 3.5D-01 17869 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17870 ----- ------------ --------------- ----- ------------ --------------- 17871 6 0.570954 1 Ne pz 5 -0.494385 1 Ne py 17872 4 0.291658 1 Ne px 9 0.227898 1 Ne pz 17873 8 -0.197335 1 Ne py 17874 17875 Vector 5 Occ=2.000000D+00 E=-8.920563D-01 17876 MO Center= -4.1D-17, -5.1D-19, 1.1D-17, r^2= 3.5D-01 17877 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17878 ----- ------------ --------------- ----- ------------ --------------- 17879 4 0.671936 1 Ne px 5 0.449303 1 Ne py 17880 7 0.268206 1 Ne px 8 0.179341 1 Ne py 17881 17882 Vector 6 Occ=0.000000D+00 E= 1.050044D+00 17883 MO Center= 2.2D-16, 6.7D-18, -4.7D-18, r^2= 1.1D+00 17884 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17885 ----- ------------ --------------- ----- ------------ --------------- 17886 7 1.072491 1 Ne px 4 -0.777753 1 Ne px 17887 17888 Vector 7 Occ=0.000000D+00 E= 1.050044D+00 17889 MO Center= -7.3D-18, 1.2D-16, 4.9D-17, r^2= 1.1D+00 17890 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17891 ----- ------------ --------------- ----- ------------ --------------- 17892 8 1.047021 1 Ne py 5 -0.759283 1 Ne py 17893 9 0.234131 1 Ne pz 6 -0.169788 1 Ne pz 17894 17895 Vector 8 Occ=0.000000D+00 E= 1.050044D+00 17896 MO Center= 4.5D-17, 6.5D-17, -2.3D-17, r^2= 1.1D+00 17897 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17898 ----- ------------ --------------- ----- ------------ --------------- 17899 9 1.052338 1 Ne pz 6 -0.763138 1 Ne pz 17900 8 -0.232401 1 Ne py 5 0.168534 1 Ne py 17901 17902 Vector 9 Occ=0.000000D+00 E= 1.295010D+00 17903 MO Center= -2.5D-16, -1.3D-16, 3.6D-17, r^2= 9.4D-01 17904 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17905 ----- ------------ --------------- ----- ------------ --------------- 17906 3 2.675488 1 Ne s 2 -1.465548 1 Ne s 17907 10 -0.572482 1 Ne dxx 13 -0.572482 1 Ne dyy 17908 15 -0.572482 1 Ne dzz 17909 17910 Vector 10 Occ=0.000000D+00 E= 2.978099D+00 17911 MO Center= -2.8D-17, 5.3D-17, -3.2D-17, r^2= 4.1D-01 17912 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17913 ----- ------------ --------------- ----- ------------ --------------- 17914 12 1.296266 1 Ne dxz 11 -0.980205 1 Ne dxy 17915 14 -0.596766 1 Ne dyz 17916 17917 Vector 11 Occ=0.000000D+00 E= 2.978099D+00 17918 MO Center= -2.4D-17, 9.4D-17, 1.6D-16, r^2= 4.1D-01 17919 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17920 ----- ------------ --------------- ----- ------------ --------------- 17921 14 1.246145 1 Ne dyz 12 0.737812 1 Ne dxz 17922 10 -0.468608 1 Ne dxx 13 0.466447 1 Ne dyy 17923 11 0.168569 1 Ne dxy 17924 17925 Vector 12 Occ=0.000000D+00 E= 2.978099D+00 17926 MO Center= -4.3D-17, -1.0D-16, 3.1D-17, r^2= 4.1D-01 17927 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17928 ----- ------------ --------------- ----- ------------ --------------- 17929 10 0.753121 1 Ne dxx 14 0.679310 1 Ne dyz 17930 13 -0.671870 1 Ne dyy 12 0.565608 1 Ne dxz 17931 11 0.410151 1 Ne dxy 17932 17933 Vector 13 Occ=0.000000D+00 E= 2.978099D+00 17934 MO Center= 2.4D-17, 4.3D-17, -9.6D-18, r^2= 4.1D-01 17935 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17936 ----- ------------ --------------- ----- ------------ --------------- 17937 11 1.340836 1 Ne dxy 14 -0.791064 1 Ne dyz 17938 12 0.658737 1 Ne dxz 13 0.215273 1 Ne dyy 17939 17940 Vector 14 Occ=0.000000D+00 E= 2.978099D+00 17941 MO Center= -3.7D-18, -4.2D-17, -6.1D-17, r^2= 4.1D-01 17942 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17943 ----- ------------ --------------- ----- ------------ --------------- 17944 15 0.987220 1 Ne dzz 13 -0.533119 1 Ne dyy 17945 10 -0.454101 1 Ne dxx 11 0.211462 1 Ne dxy 17946 17947 Vector 15 Occ=0.000000D+00 E= 5.311786D+00 17948 MO Center= -2.9D-17, 1.6D-17, -1.7D-17, r^2= 5.4D-01 17949 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17950 ----- ------------ --------------- ----- ------------ --------------- 17951 3 2.603251 1 Ne s 10 -1.405951 1 Ne dxx 17952 13 -1.405951 1 Ne dyy 15 -1.405951 1 Ne dzz 17953 1 -0.438152 1 Ne s 2 0.421788 1 Ne s 17954 17955 ----------------------- 17956 Performance information 17957 ----------------------- 17958 17959 Timer overhead = 6.00D-07 seconds/call 17960 17961 Nr. of calls CPU time (s) Wall time (s) GFlops 17962 --------------- ------------------- ------------------------------ ------------------- 17963Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 17964dft: 1-e 4 4 4 0.0 0.0 0.0 1.80E-4 1.81E-4 1.82E-4 4.55E-5 0.0 0.0 0.0 17965dft: gues 1 1 1 2.10E-2 2.20E-2 2.30E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 17966dft: xc 4 4 4 6.10E-2 6.30E-2 6.40E-2 6.57E-2 6.57E-2 6.57E-2 1.64E-2 0.0 0.0 0.0 17967dft:xcrho 24 34 40 8.00E-3 9.75E-3 1.10E-2 8.71E-3 8.92E-3 9.33E-3 2.33E-4 0.0 0.0 0.0 17968dft:tabcd 24 34 40 4.00E-3 4.50E-3 5.00E-3 6.08E-3 6.21E-3 6.60E-3 1.65E-4 0.0 0.0 0.0 17969dft:ebf 24 34 40 5.00E-3 6.00E-3 7.00E-3 5.01E-3 5.17E-3 5.47E-3 1.37E-4 0.0 0.0 0.0 17970dft:excf 24 34 40 9.00E-3 9.75E-3 1.10E-2 9.03E-3 9.23E-3 9.63E-3 2.41E-4 0.0 0.0 0.0 17971dft:diag 5 5 5 0.0 7.50E-4 1.00E-3 2.48E-4 2.48E-4 2.50E-4 5.00E-5 0.0 0.0 0.0 17972dft:vcoul 4 4 4 0.0 0.0 0.0 3.03E-5 3.05E-5 3.12E-5 7.81E-6 0.0 0.0 0.0 17973dft:bld12 4 4 4 0.0 0.0 0.0 3.77E-4 3.77E-4 3.78E-4 9.45E-5 0.0 0.0 0.0 17974dft:diis 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.37E-3 1.37E-3 1.37E-3 3.42E-4 0.0 0.0 0.0 17975dft:fockb 4 4 4 6.20E-2 6.40E-2 6.50E-2 6.61E-2 6.61E-2 6.61E-2 1.65E-2 0.0 0.0 0.0 17976dft:dgemm 33 33 33 0.0 0.0 0.0 7.94E-4 8.27E-4 8.39E-4 2.54E-5 0.0 0.0 0.0 17977dft:scfen 1 1 1 2.00E-3 2.00E-3 2.00E-3 2.43E-3 2.43E-3 2.43E-3 2.43E-3 0.0 0.0 0.0 17978dft:scf 1 1 1 8.90E-2 9.15E-2 9.40E-2 9.57E-2 9.57E-2 9.57E-2 9.57E-2 0.0 0.0 0.0 17979dft:total 1 1 1 0.10 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 17980 17981 The average no. of pstat calls per process was 2.02D+02 17982 with a timing overhead of 1.21D-04s 17983 17984 17985 Task times cpu: 0.1s wall: 0.1s 17986 17987 17988 NWChem Input Module 17989 ------------------- 17990 17991 17992 17993 NWChem DFT Module 17994 ----------------- 17995 17996 17997 17998 17999 Summary of "ao basis" -> "ao basis" (cartesian) 18000 ------------------------------------------------------------------------------ 18001 Tag Description Shells Functions and Types 18002 ---------------- ------------------------------ ------ --------------------- 18003 Ne user specified 6 15 3s2p1d 18004 18005 18006 Caching 1-el integrals 18007 18008 General Information 18009 ------------------- 18010 SCF calculation type: DFT 18011 Wavefunction type: closed shell. 18012 No. of atoms : 1 18013 No. of electrons : 10 18014 Alpha electrons : 5 18015 Beta electrons : 5 18016 Charge : 0 18017 Spin multiplicity: 1 18018 Use of symmetry is: off; symmetry adaption is: off 18019 Maximum number of iterations: 30 18020 AO basis - number of functions: 15 18021 number of shells: 6 18022 Convergence on energy requested: 1.00D-06 18023 Convergence on density requested: 1.00D-05 18024 Convergence on gradient requested: 5.00D-04 18025 18026 XC Information 18027 -------------- 18028 Slater Exchange Functional 1.000 local 18029 VWN V Correlation Functional 1.000 local 18030 18031 Grid Information 18032 ---------------- 18033 Grid used for XC integration: medium 18034 Radial quadrature: Mura-Knowles 18035 Angular quadrature: Lebedev. 18036 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 18037 --- ---------- --------- --------- --------- 18038 Ne 0.50 49 3.0 434 18039 Grid pruning is: on 18040 Number of quadrature shells: 49 18041 Spatial weights used: Erf1 18042 18043 Convergence Information 18044 ----------------------- 18045 Convergence aids based upon iterative change in 18046 total energy or number of iterations. 18047 Levelshifting, if invoked, occurs when the 18048 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 18049 DIIS, if invoked, will attempt to extrapolate 18050 using up to (NFOCK): 10 stored Fock matrices. 18051 18052 Damping( 0%) Levelshifting(0.5) DIIS 18053 --------------- ------------------- --------------- 18054 dE on: start ASAP start 18055 dE off: 2 iters 30 iters 30 iters 18056 18057 18058 Screening Tolerance Information 18059 ------------------------------- 18060 Density screening/tol_rho: 1.00D-10 18061 AO Gaussian exp screening on grid/accAOfunc: 14 18062 CD Gaussian exp screening on grid/accCDfunc: 20 18063 XC Gaussian exp screening on grid/accXCfunc: 20 18064 Schwarz screening/accCoul: 1.00D-08 18065 18066 ================================== 18067 === Current Density Functional === 18068 ================================== 18069 18070 1.00000000 Hartree-Fock Exchange 18071 1.00000000 M06-HF Correlation (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 18072 18073 Superposition of Atomic Density Guess 18074 ------------------------------------- 18075 18076 Sum of atomic energies: -128.50462544 18077 18078 Non-variational initial energy 18079 ------------------------------ 18080 18081 Total energy = -128.504625 18082 1-e energy = -182.542959 18083 2-e energy = 54.038334 18084 HOMO = -0.852610 18085 LUMO = 1.078259 18086 18087 Time after variat. SCF: 5.9 18088 Time prior to 1st pass: 5.9 18089 18090 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 18091 Record size in doubles = 12289 No. of grid_pts per rec = 3070 18092 Max. records in memory = 3 Max. recs in file = 253312716 18093 18094 18095 Memory utilization after 1st SCF pass: 18096 Heap Space remaining (MW): 13.07 13069003 18097 Stack Space remaining (MW): 13.11 13107024 18098 18099 convergence iter energy DeltaE RMS-Dens Diis-err time 18100 ---------------- ----- ----------------- --------- --------- --------- ------ 18101 d= 0,ls=0.0,diis 1 -128.9482737596 -1.29D+02 3.70D-03 9.77D-03 5.9 18102 d= 0,ls=0.0,diis 2 -128.9490693133 -7.96D-04 9.65D-04 1.95D-03 5.9 18103 d= 0,ls=0.0,diis 3 -128.9491669280 -9.76D-05 1.90D-04 2.98D-05 6.0 18104 d= 0,ls=0.0,diis 4 -128.9491701019 -3.17D-06 1.62D-05 1.21D-07 6.0 18105 d= 0,ls=0.0,diis 5 -128.9491701125 -1.06D-08 9.14D-07 1.96D-10 6.0 18106 18107 18108 Total DFT energy = -128.949170112498 18109 One electron energy = -182.769813845172 18110 Coulomb energy = 66.362581276279 18111 Exchange-Corr. energy = -12.541937543605 18112 Nuclear repulsion energy = 0.000000000000 18113 18114 Numeric. integr. density = 9.999999421907 18115 18116 Total iterative time = 0.1s 18117 18118 18119 18120 DFT Final Molecular Orbital Analysis 18121 ------------------------------------ 18122 18123 Vector 1 Occ=2.000000D+00 E=-3.278689D+01 18124 MO Center= 7.2D-18, 1.0D-17, 2.3D-18, r^2= 9.5D-03 18125 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18126 ----- ------------ --------------- ----- ------------ --------------- 18127 1 1.000098 1 Ne s 18128 18129 Vector 2 Occ=2.000000D+00 E=-1.974559D+00 18130 MO Center= -4.4D-17, -4.9D-17, -6.0D-17, r^2= 2.7D-01 18131 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18132 ----- ------------ --------------- ----- ------------ --------------- 18133 2 0.573483 1 Ne s 3 0.494202 1 Ne s 18134 1 -0.256663 1 Ne s 18135 18136 Vector 3 Occ=2.000000D+00 E=-9.019950D-01 18137 MO Center= -5.0D-17, -9.9D-17, 6.3D-17, r^2= 3.4D-01 18138 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18139 ----- ------------ --------------- ----- ------------ --------------- 18140 6 0.771738 1 Ne pz 9 0.303078 1 Ne pz 18141 5 0.235824 1 Ne py 18142 18143 Vector 4 Occ=2.000000D+00 E=-9.019950D-01 18144 MO Center= 2.5D-17, -2.3D-17, 1.2D-17, r^2= 3.4D-01 18145 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18146 ----- ------------ --------------- ----- ------------ --------------- 18147 4 0.634679 1 Ne px 5 -0.458063 1 Ne py 18148 7 0.249252 1 Ne px 6 0.218146 1 Ne pz 18149 8 -0.179891 1 Ne py 18150 18151 Vector 5 Occ=2.000000D+00 E=-9.019950D-01 18152 MO Center= -3.6D-17, 1.4D-17, 7.3D-17, r^2= 3.4D-01 18153 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18154 ----- ------------ --------------- ----- ------------ --------------- 18155 5 0.628325 1 Ne py 4 0.498372 1 Ne px 18156 8 0.246757 1 Ne py 7 0.195721 1 Ne px 18157 18158 Vector 6 Occ=0.000000D+00 E= 1.069853D+00 18159 MO Center= -1.2D-17, 1.9D-17, -4.3D-17, r^2= 1.1D+00 18160 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18161 ----- ------------ --------------- ----- ------------ --------------- 18162 8 0.949039 1 Ne py 5 -0.684776 1 Ne py 18163 9 0.393796 1 Ne pz 7 0.330324 1 Ne px 18164 6 -0.284142 1 Ne pz 4 -0.238344 1 Ne px 18165 18166 Vector 7 Occ=0.000000D+00 E= 1.069853D+00 18167 MO Center= -3.7D-17, 5.0D-17, -1.3D-17, r^2= 1.1D+00 18168 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18169 ----- ------------ --------------- ----- ------------ --------------- 18170 7 0.972936 1 Ne px 4 -0.702019 1 Ne px 18171 8 -0.421899 1 Ne py 5 0.304420 1 Ne py 18172 9 0.200650 1 Ne pz 18173 18174 Vector 8 Occ=0.000000D+00 E= 1.069853D+00 18175 MO Center= 2.8D-17, 2.1D-17, -8.1D-18, r^2= 1.1D+00 18176 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18177 ----- ------------ --------------- ----- ------------ --------------- 18178 9 0.984646 1 Ne pz 6 -0.710469 1 Ne pz 18179 7 -0.330372 1 Ne px 8 -0.293581 1 Ne py 18180 4 0.238379 1 Ne px 5 0.211833 1 Ne py 18181 18182 Vector 9 Occ=0.000000D+00 E= 1.314696D+00 18183 MO Center= -2.5D-17, 1.1D-17, -1.1D-17, r^2= 9.4D-01 18184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18185 ----- ------------ --------------- ----- ------------ --------------- 18186 3 2.661746 1 Ne s 2 -1.469781 1 Ne s 18187 10 -0.566203 1 Ne dxx 13 -0.566203 1 Ne dyy 18188 15 -0.566203 1 Ne dzz 18189 18190 Vector 10 Occ=0.000000D+00 E= 2.972859D+00 18191 MO Center= -2.9D-17, 2.1D-18, 3.7D-17, r^2= 4.1D-01 18192 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18193 ----- ------------ --------------- ----- ------------ --------------- 18194 12 1.053620 1 Ne dxz 13 0.654003 1 Ne dyy 18195 10 -0.610618 1 Ne dxx 11 -0.460988 1 Ne dxy 18196 14 -0.269186 1 Ne dyz 18197 18198 Vector 11 Occ=0.000000D+00 E= 2.972859D+00 18199 MO Center= -1.9D-17, -1.6D-16, 1.6D-16, r^2= 4.1D-01 18200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18201 ----- ------------ --------------- ----- ------------ --------------- 18202 14 1.642487 1 Ne dyz 11 0.337499 1 Ne dxy 18203 12 0.242389 1 Ne dxz 10 -0.205831 1 Ne dxx 18204 18205 Vector 12 Occ=0.000000D+00 E= 2.972859D+00 18206 MO Center= 7.3D-17, -6.0D-17, 2.0D-17, r^2= 4.1D-01 18207 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18208 ----- ------------ --------------- ----- ------------ --------------- 18209 12 1.177364 1 Ne dxz 10 0.581819 1 Ne dxx 18210 13 -0.564560 1 Ne dyy 11 -0.529089 1 Ne dxy 18211 18212 Vector 13 Occ=0.000000D+00 E= 2.972859D+00 18213 MO Center= -6.9D-17, -8.5D-17, -2.4D-17, r^2= 4.1D-01 18214 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18215 ----- ------------ --------------- ----- ------------ --------------- 18216 11 1.491138 1 Ne dxy 12 0.621873 1 Ne dxz 18217 14 -0.313441 1 Ne dyz 15 -0.308868 1 Ne dzz 18218 10 0.190965 1 Ne dxx 18219 18220 Vector 14 Occ=0.000000D+00 E= 2.972859D+00 18221 MO Center= 5.5D-17, -6.3D-17, 6.3D-17, r^2= 4.1D-01 18222 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18223 ----- ------------ --------------- ----- ------------ --------------- 18224 15 0.941321 1 Ne dzz 13 -0.483285 1 Ne dyy 18225 10 -0.458036 1 Ne dxx 11 0.412503 1 Ne dxy 18226 14 -0.335754 1 Ne dyz 12 0.241287 1 Ne dxz 18227 18228 Vector 15 Occ=0.000000D+00 E= 5.302533D+00 18229 MO Center= -2.9D-19, 1.4D-18, -2.5D-17, r^2= 5.5D-01 18230 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18231 ----- ------------ --------------- ----- ------------ --------------- 18232 3 2.616581 1 Ne s 10 -1.408481 1 Ne dxx 18233 13 -1.408481 1 Ne dyy 15 -1.408481 1 Ne dzz 18234 1 -0.439355 1 Ne s 2 0.416740 1 Ne s 18235 18236 ----------------------- 18237 Performance information 18238 ----------------------- 18239 18240 Timer overhead = 4.00D-07 seconds/call 18241 18242 Nr. of calls CPU time (s) Wall time (s) GFlops 18243 --------------- ------------------- ------------------------------ ------------------- 18244Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 18245dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.24E-4 2.25E-4 4.50E-5 0.0 0.0 0.0 18246dft: gues 1 1 1 2.10E-2 2.22E-2 2.40E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 18247dft: xc 5 5 5 7.70E-2 7.80E-2 7.90E-2 8.11E-2 8.11E-2 8.11E-2 1.62E-2 0.0 0.0 0.0 18248dft:xcrho 30 42 50 9.00E-3 1.00E-2 1.20E-2 1.09E-2 1.11E-2 1.16E-2 2.32E-4 0.0 0.0 0.0 18249dft:tabcd 30 42 50 7.00E-3 8.50E-3 1.00E-2 7.63E-3 7.82E-3 8.03E-3 1.61E-4 0.0 0.0 0.0 18250dft:ebf 30 42 50 4.00E-3 5.50E-3 7.00E-3 6.17E-3 6.39E-3 6.77E-3 1.35E-4 0.0 0.0 0.0 18251dft:excf 30 42 50 1.00E-2 1.12E-2 1.20E-2 1.14E-2 1.16E-2 1.22E-2 2.43E-4 0.0 0.0 0.0 18252dft:diag 6 6 6 0.0 0.0 0.0 2.90E-4 2.90E-4 2.91E-4 4.84E-5 0.0 0.0 0.0 18253dft:vcoul 5 5 5 0.0 0.0 0.0 3.46E-5 3.70E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 18254dft:bld12 5 5 5 0.0 0.0 0.0 4.70E-4 4.70E-4 4.71E-4 9.42E-5 0.0 0.0 0.0 18255dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 1.68E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 18256dft:fockb 5 5 5 7.70E-2 7.80E-2 7.90E-2 8.15E-2 8.15E-2 8.15E-2 1.63E-2 0.0 0.0 0.0 18257dft:dgemm 41 41 41 0.0 0.0 0.0 9.96E-4 1.03E-3 1.05E-3 2.55E-5 0.0 0.0 0.0 18258dft:scfen 1 1 1 1.00E-3 1.50E-3 2.00E-3 2.49E-3 2.49E-3 2.49E-3 2.49E-3 0.0 0.0 0.0 18259dft:scf 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 18260dft:total 1 1 1 0.11 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 18261 18262 The average no. of pstat calls per process was 2.49D+02 18263 with a timing overhead of 9.96D-05s 18264 18265 18266 Task times cpu: 0.1s wall: 0.1s 18267 18268 18269 NWChem Input Module 18270 ------------------- 18271 18272 18273 18274 NWChem DFT Module 18275 ----------------- 18276 18277 18278 18279 18280 Summary of "ao basis" -> "ao basis" (cartesian) 18281 ------------------------------------------------------------------------------ 18282 Tag Description Shells Functions and Types 18283 ---------------- ------------------------------ ------ --------------------- 18284 Ne user specified 6 15 3s2p1d 18285 18286 18287 Caching 1-el integrals 18288 18289 General Information 18290 ------------------- 18291 SCF calculation type: DFT 18292 Wavefunction type: closed shell. 18293 No. of atoms : 1 18294 No. of electrons : 10 18295 Alpha electrons : 5 18296 Beta electrons : 5 18297 Charge : 0 18298 Spin multiplicity: 1 18299 Use of symmetry is: off; symmetry adaption is: off 18300 Maximum number of iterations: 30 18301 AO basis - number of functions: 15 18302 number of shells: 6 18303 Convergence on energy requested: 1.00D-06 18304 Convergence on density requested: 1.00D-05 18305 Convergence on gradient requested: 5.00D-04 18306 18307 XC Information 18308 -------------- 18309 Slater Exchange Functional 1.000 local 18310 VWN V Correlation Functional 1.000 local 18311 18312 Grid Information 18313 ---------------- 18314 Grid used for XC integration: medium 18315 Radial quadrature: Mura-Knowles 18316 Angular quadrature: Lebedev. 18317 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 18318 --- ---------- --------- --------- --------- 18319 Ne 0.50 49 3.0 434 18320 Grid pruning is: on 18321 Number of quadrature shells: 49 18322 Spatial weights used: Erf1 18323 18324 Convergence Information 18325 ----------------------- 18326 Convergence aids based upon iterative change in 18327 total energy or number of iterations. 18328 Levelshifting, if invoked, occurs when the 18329 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 18330 DIIS, if invoked, will attempt to extrapolate 18331 using up to (NFOCK): 10 stored Fock matrices. 18332 18333 Damping( 0%) Levelshifting(0.5) DIIS 18334 --------------- ------------------- --------------- 18335 dE on: start ASAP start 18336 dE off: 2 iters 30 iters 30 iters 18337 18338 18339 Screening Tolerance Information 18340 ------------------------------- 18341 Density screening/tol_rho: 1.00D-10 18342 AO Gaussian exp screening on grid/accAOfunc: 14 18343 CD Gaussian exp screening on grid/accCDfunc: 20 18344 XC Gaussian exp screening on grid/accXCfunc: 20 18345 Schwarz screening/accCoul: 1.00D-08 18346 18347 ================================== 18348 === Current Density Functional === 18349 ================================== 18350 18351 1.00000000 Hartree-Fock Exchange 18352 1.00000000 M08-HX Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 18353 18354 Superposition of Atomic Density Guess 18355 ------------------------------------- 18356 18357 Sum of atomic energies: -128.50462544 18358 18359 Non-variational initial energy 18360 ------------------------------ 18361 18362 Total energy = -128.504625 18363 1-e energy = -182.542959 18364 2-e energy = 54.038334 18365 HOMO = -0.852610 18366 LUMO = 1.078259 18367 18368 Time after variat. SCF: 6.0 18369 Time prior to 1st pass: 6.0 18370 18371 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 18372 Record size in doubles = 12289 No. of grid_pts per rec = 3070 18373 Max. records in memory = 3 Max. recs in file = 253312716 18374 18375 18376 Memory utilization after 1st SCF pass: 18377 Heap Space remaining (MW): 13.07 13069003 18378 Stack Space remaining (MW): 13.11 13107024 18379 18380 convergence iter energy DeltaE RMS-Dens Diis-err time 18381 ---------------- ----- ----------------- --------- --------- --------- ------ 18382 d= 0,ls=0.0,diis 1 -128.7470629728 -1.29D+02 6.70D-03 3.57D-02 6.1 18383 d= 0,ls=0.0,diis 2 -128.7481904470 -1.13D-03 1.02D-03 6.38D-04 6.1 18384 d= 0,ls=0.0,diis 3 -128.7482248711 -3.44D-05 2.39D-04 8.34D-05 6.1 18385 d= 0,ls=0.0,diis 4 -128.7482305278 -5.66D-06 2.28D-05 1.91D-07 6.1 18386 d= 0,ls=0.0,diis 5 -128.7482305478 -2.00D-08 1.73D-06 5.89D-09 6.1 18387 18388 18389 Total DFT energy = -128.748230547754 18390 One electron energy = -182.684530484580 18391 Coulomb energy = 66.270595990607 18392 Exchange-Corr. energy = -12.334296053781 18393 Nuclear repulsion energy = 0.000000000000 18394 18395 Numeric. integr. density = 9.999999402283 18396 18397 Total iterative time = 0.1s 18398 18399 18400 18401 DFT Final Molecular Orbital Analysis 18402 ------------------------------------ 18403 18404 Vector 1 Occ=2.000000D+00 E=-3.277217D+01 18405 MO Center= -9.1D-18, -1.1D-17, 7.8D-19, r^2= 9.4D-03 18406 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18407 ----- ------------ --------------- ----- ------------ --------------- 18408 1 1.001073 1 Ne s 18409 18410 Vector 2 Occ=2.000000D+00 E=-1.996588D+00 18411 MO Center= 3.5D-17, 4.2D-17, 1.2D-18, r^2= 2.7D-01 18412 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18413 ----- ------------ --------------- ----- ------------ --------------- 18414 2 0.590168 1 Ne s 3 0.456067 1 Ne s 18415 1 -0.254414 1 Ne s 18416 18417 Vector 3 Occ=2.000000D+00 E=-8.808002D-01 18418 MO Center= 2.2D-17, 1.7D-17, -2.7D-18, r^2= 3.5D-01 18419 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18420 ----- ------------ --------------- ----- ------------ --------------- 18421 5 0.742092 1 Ne py 8 0.297836 1 Ne py 18422 4 0.238415 1 Ne px 6 0.215201 1 Ne pz 18423 18424 Vector 4 Occ=2.000000D+00 E=-8.808002D-01 18425 MO Center= 3.9D-18, -2.9D-17, 1.3D-18, r^2= 3.5D-01 18426 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18427 ----- ------------ --------------- ----- ------------ --------------- 18428 6 0.660393 1 Ne pz 4 0.353168 1 Ne px 18429 5 -0.304972 1 Ne py 9 0.265046 1 Ne pz 18430 18431 Vector 5 Occ=2.000000D+00 E=-8.808002D-01 18432 MO Center= -2.2D-17, 3.3D-17, 3.5D-17, r^2= 3.5D-01 18433 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18434 ----- ------------ --------------- ----- ------------ --------------- 18435 4 0.687230 1 Ne px 6 -0.414034 1 Ne pz 18436 7 0.275817 1 Ne px 9 -0.166171 1 Ne pz 18437 18438 Vector 6 Occ=0.000000D+00 E= 1.079554D+00 18439 MO Center= 2.9D-17, 1.2D-16, -3.9D-18, r^2= 1.1D+00 18440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18441 ----- ------------ --------------- ----- ------------ --------------- 18442 8 1.034357 1 Ne py 5 -0.751377 1 Ne py 18443 7 0.278291 1 Ne px 4 -0.202156 1 Ne px 18444 18445 Vector 7 Occ=0.000000D+00 E= 1.079554D+00 18446 MO Center= -2.7D-16, 8.3D-17, 2.4D-17, r^2= 1.1D+00 18447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18448 ----- ------------ --------------- ----- ------------ --------------- 18449 7 1.039317 1 Ne px 4 -0.754979 1 Ne px 18450 8 -0.283212 1 Ne py 5 0.205730 1 Ne py 18451 18452 Vector 8 Occ=0.000000D+00 E= 1.079554D+00 18453 MO Center= 4.9D-17, 2.7D-17, -2.3D-17, r^2= 1.1D+00 18454 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18455 ----- ------------ --------------- ----- ------------ --------------- 18456 9 1.070682 1 Ne pz 6 -0.777764 1 Ne pz 18457 18458 Vector 9 Occ=0.000000D+00 E= 1.320814D+00 18459 MO Center= 2.6D-16, -2.8D-16, -4.9D-17, r^2= 9.5D-01 18460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18461 ----- ------------ --------------- ----- ------------ --------------- 18462 3 2.698948 1 Ne s 2 -1.457614 1 Ne s 18463 10 -0.582989 1 Ne dxx 13 -0.582989 1 Ne dyy 18464 15 -0.582989 1 Ne dzz 18465 18466 Vector 10 Occ=0.000000D+00 E= 2.974131D+00 18467 MO Center= 1.0D-16, 9.5D-17, 1.5D-16, r^2= 4.1D-01 18468 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18469 ----- ------------ --------------- ----- ------------ --------------- 18470 14 1.231910 1 Ne dyz 11 0.953187 1 Ne dxy 18471 12 -0.581247 1 Ne dxz 10 -0.256769 1 Ne dxx 18472 13 0.226098 1 Ne dyy 18473 18474 Vector 11 Occ=0.000000D+00 E= 2.974131D+00 18475 MO Center= -1.6D-17, 4.0D-17, -9.7D-17, r^2= 4.1D-01 18476 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18477 ----- ------------ --------------- ----- ------------ --------------- 18478 14 1.112403 1 Ne dyz 12 0.807348 1 Ne dxz 18479 13 -0.508427 1 Ne dyy 11 -0.491051 1 Ne dxy 18480 10 0.407611 1 Ne dxx 18481 18482 Vector 12 Occ=0.000000D+00 E= 2.974131D+00 18483 MO Center= 5.5D-17, 6.2D-17, -3.0D-17, r^2= 4.1D-01 18484 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18485 ----- ------------ --------------- ----- ------------ --------------- 18486 12 1.065427 1 Ne dxz 13 0.692899 1 Ne dyy 18487 10 -0.622567 1 Ne dxx 11 -0.277155 1 Ne dxy 18488 14 0.206779 1 Ne dyz 18489 18490 Vector 13 Occ=0.000000D+00 E= 2.974131D+00 18491 MO Center= 9.0D-17, 4.9D-17, 3.3D-17, r^2= 4.1D-01 18492 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18493 ----- ------------ --------------- ----- ------------ --------------- 18494 11 1.005217 1 Ne dxy 12 0.698953 1 Ne dxz 18495 15 -0.650201 1 Ne dzz 10 0.536001 1 Ne dxx 18496 14 -0.234105 1 Ne dyz 18497 18498 Vector 14 Occ=0.000000D+00 E= 2.974131D+00 18499 MO Center= 7.8D-17, -7.4D-17, 3.6D-17, r^2= 4.1D-01 18500 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18501 ----- ------------ --------------- ----- ------------ --------------- 18502 11 0.873514 1 Ne dxy 15 0.749125 1 Ne dzz 18503 12 0.621828 1 Ne dxz 13 -0.444106 1 Ne dyy 18504 14 -0.383919 1 Ne dyz 10 -0.305019 1 Ne dxx 18505 18506 Vector 15 Occ=0.000000D+00 E= 5.304288D+00 18507 MO Center= -2.9D-18, -8.7D-19, 6.6D-18, r^2= 5.4D-01 18508 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18509 ----- ------------ --------------- ----- ------------ --------------- 18510 3 2.585197 1 Ne s 10 -1.401479 1 Ne dxx 18511 13 -1.401479 1 Ne dyy 15 -1.401479 1 Ne dzz 18512 1 -0.438297 1 Ne s 2 0.435758 1 Ne s 18513 18514 ----------------------- 18515 Performance information 18516 ----------------------- 18517 18518 Timer overhead = 4.00D-07 seconds/call 18519 18520 Nr. of calls CPU time (s) Wall time (s) GFlops 18521 --------------- ------------------- ------------------------------ ------------------- 18522Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 18523dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.24E-4 2.25E-4 4.50E-5 0.0 0.0 0.0 18524dft: gues 1 1 1 2.10E-2 2.20E-2 2.30E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 18525dft: xc 5 5 5 7.10E-2 7.55E-2 8.00E-2 8.13E-2 8.13E-2 8.13E-2 1.63E-2 0.0 0.0 0.0 18526dft:xcrho 30 42 50 9.00E-3 1.05E-2 1.30E-2 1.08E-2 1.11E-2 1.17E-2 2.34E-4 0.0 0.0 0.0 18527dft:tabcd 30 42 50 5.00E-3 6.75E-3 8.00E-3 7.50E-3 8.15E-3 9.76E-3 1.95E-4 0.0 0.0 0.0 18528dft:ebf 30 42 50 5.00E-3 6.50E-3 8.00E-3 6.19E-3 6.41E-3 6.73E-3 1.35E-4 0.0 0.0 0.0 18529dft:excf 30 42 50 8.00E-3 1.05E-2 1.30E-2 9.41E-3 9.72E-3 1.02E-2 2.03E-4 0.0 0.0 0.0 18530dft:diag 6 6 6 0.0 0.0 0.0 2.91E-4 2.93E-4 2.93E-4 4.89E-5 0.0 0.0 0.0 18531dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.61E-5 3.81E-5 7.63E-6 0.0 0.0 0.0 18532dft:bld12 5 5 5 0.0 0.0 0.0 4.72E-4 4.72E-4 4.73E-4 9.46E-5 0.0 0.0 0.0 18533dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 1.70E-3 1.71E-3 1.71E-3 3.42E-4 0.0 0.0 0.0 18534dft:fockb 5 5 5 7.10E-2 7.55E-2 8.00E-2 8.18E-2 8.18E-2 8.18E-2 1.64E-2 0.0 0.0 0.0 18535dft:dgemm 41 41 41 0.0 0.0 0.0 9.93E-4 1.03E-3 1.05E-3 2.55E-5 0.0 0.0 0.0 18536dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.41E-3 2.41E-3 2.41E-3 2.41E-3 0.0 0.0 0.0 18537dft:scf 1 1 1 9.70E-2 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 18538dft:total 1 1 1 0.11 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 18539 18540 The average no. of pstat calls per process was 2.49D+02 18541 with a timing overhead of 9.96D-05s 18542 18543 18544 Task times cpu: 0.1s wall: 0.1s 18545 18546 18547 NWChem Input Module 18548 ------------------- 18549 18550 18551 18552 NWChem DFT Module 18553 ----------------- 18554 18555 18556 18557 18558 Summary of "ao basis" -> "ao basis" (cartesian) 18559 ------------------------------------------------------------------------------ 18560 Tag Description Shells Functions and Types 18561 ---------------- ------------------------------ ------ --------------------- 18562 Ne user specified 6 15 3s2p1d 18563 18564 18565 Caching 1-el integrals 18566 18567 General Information 18568 ------------------- 18569 SCF calculation type: DFT 18570 Wavefunction type: closed shell. 18571 No. of atoms : 1 18572 No. of electrons : 10 18573 Alpha electrons : 5 18574 Beta electrons : 5 18575 Charge : 0 18576 Spin multiplicity: 1 18577 Use of symmetry is: off; symmetry adaption is: off 18578 Maximum number of iterations: 30 18579 AO basis - number of functions: 15 18580 number of shells: 6 18581 Convergence on energy requested: 1.00D-06 18582 Convergence on density requested: 1.00D-05 18583 Convergence on gradient requested: 5.00D-04 18584 18585 XC Information 18586 -------------- 18587 Slater Exchange Functional 1.000 local 18588 VWN V Correlation Functional 1.000 local 18589 18590 Grid Information 18591 ---------------- 18592 Grid used for XC integration: medium 18593 Radial quadrature: Mura-Knowles 18594 Angular quadrature: Lebedev. 18595 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 18596 --- ---------- --------- --------- --------- 18597 Ne 0.50 49 3.0 434 18598 Grid pruning is: on 18599 Number of quadrature shells: 49 18600 Spatial weights used: Erf1 18601 18602 Convergence Information 18603 ----------------------- 18604 Convergence aids based upon iterative change in 18605 total energy or number of iterations. 18606 Levelshifting, if invoked, occurs when the 18607 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 18608 DIIS, if invoked, will attempt to extrapolate 18609 using up to (NFOCK): 10 stored Fock matrices. 18610 18611 Damping( 0%) Levelshifting(0.5) DIIS 18612 --------------- ------------------- --------------- 18613 dE on: start ASAP start 18614 dE off: 2 iters 30 iters 30 iters 18615 18616 18617 Screening Tolerance Information 18618 ------------------------------- 18619 Density screening/tol_rho: 1.00D-10 18620 AO Gaussian exp screening on grid/accAOfunc: 14 18621 CD Gaussian exp screening on grid/accCDfunc: 20 18622 XC Gaussian exp screening on grid/accXCfunc: 20 18623 Schwarz screening/accCoul: 1.00D-08 18624 18625 ================================== 18626 === Current Density Functional === 18627 ================================== 18628 18629 1.00000000 Hartree-Fock Exchange 18630 1.00000000 M08-SO Correlation (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 18631 18632 Superposition of Atomic Density Guess 18633 ------------------------------------- 18634 18635 Sum of atomic energies: -128.50462544 18636 18637 Non-variational initial energy 18638 ------------------------------ 18639 18640 Total energy = -128.504625 18641 1-e energy = -182.542959 18642 2-e energy = 54.038334 18643 HOMO = -0.852610 18644 LUMO = 1.078259 18645 18646 Time after variat. SCF: 6.2 18647 Time prior to 1st pass: 6.2 18648 18649 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 18650 Record size in doubles = 12289 No. of grid_pts per rec = 3070 18651 Max. records in memory = 3 Max. recs in file = 253312716 18652 18653 18654 Memory utilization after 1st SCF pass: 18655 Heap Space remaining (MW): 13.07 13069003 18656 Stack Space remaining (MW): 13.11 13107024 18657 18658 convergence iter energy DeltaE RMS-Dens Diis-err time 18659 ---------------- ----- ----------------- --------- --------- --------- ------ 18660 d= 0,ls=0.0,diis 1 -128.7383823244 -1.29D+02 6.80D-03 2.03D-02 6.2 18661 d= 0,ls=0.0,diis 2 -128.7395499585 -1.17D-03 1.17D-03 1.42D-03 6.2 18662 d= 0,ls=0.0,diis 3 -128.7396208219 -7.09D-05 3.00D-04 1.12D-04 6.2 18663 d= 0,ls=0.0,diis 4 -128.7396291890 -8.37D-06 2.18D-06 2.30D-09 6.2 18664 d= 0,ls=0.0,diis 5 -128.7396291892 -2.18D-10 3.44D-07 1.12D-10 6.2 18665 18666 18667 Total DFT energy = -128.739629189203 18668 One electron energy = -182.752118777999 18669 Coulomb energy = 66.345600942689 18670 Exchange-Corr. energy = -12.333111353894 18671 Nuclear repulsion energy = 0.000000000000 18672 18673 Numeric. integr. density = 9.999999412565 18674 18675 Total iterative time = 0.1s 18676 18677 18678 18679 DFT Final Molecular Orbital Analysis 18680 ------------------------------------ 18681 18682 Vector 1 Occ=2.000000D+00 E=-3.271264D+01 18683 MO Center= -7.5D-19, -1.6D-18, -2.1D-18, r^2= 9.5D-03 18684 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18685 ----- ------------ --------------- ----- ------------ --------------- 18686 1 1.000450 1 Ne s 18687 18688 Vector 2 Occ=2.000000D+00 E=-2.000171D+00 18689 MO Center= 1.7D-17, -3.7D-17, -5.0D-17, r^2= 2.7D-01 18690 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18691 ----- ------------ --------------- ----- ------------ --------------- 18692 2 0.587510 1 Ne s 3 0.459435 1 Ne s 18693 1 -0.255115 1 Ne s 18694 18695 Vector 3 Occ=2.000000D+00 E=-8.897889D-01 18696 MO Center= -5.2D-17, 2.8D-18, -1.9D-17, r^2= 3.5D-01 18697 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18698 ----- ------------ --------------- ----- ------------ --------------- 18699 4 0.714876 1 Ne px 6 0.371481 1 Ne pz 18700 7 0.283711 1 Ne px 18701 18702 Vector 4 Occ=2.000000D+00 E=-8.897889D-01 18703 MO Center= 3.9D-18, 5.5D-17, 4.2D-17, r^2= 3.5D-01 18704 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18705 ----- ------------ --------------- ----- ------------ --------------- 18706 6 0.667855 1 Ne pz 4 -0.379654 1 Ne px 18707 9 0.265050 1 Ne pz 5 0.258822 1 Ne py 18708 7 -0.150672 1 Ne px 18709 18710 Vector 5 Occ=2.000000D+00 E=-8.897889D-01 18711 MO Center= -3.2D-17, 1.7D-17, -6.2D-17, r^2= 3.5D-01 18712 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18713 ----- ------------ --------------- ----- ------------ --------------- 18714 5 0.762926 1 Ne py 8 0.302781 1 Ne py 18715 6 -0.270421 1 Ne pz 18716 18717 Vector 6 Occ=0.000000D+00 E= 1.082616D+00 18718 MO Center= 2.9D-17, -7.3D-17, 2.3D-17, r^2= 1.1D+00 18719 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18720 ----- ------------ --------------- ----- ------------ --------------- 18721 8 1.071639 1 Ne py 5 -0.775753 1 Ne py 18722 18723 Vector 7 Occ=0.000000D+00 E= 1.082616D+00 18724 MO Center= -1.1D-16, -8.7D-17, -5.4D-16, r^2= 1.1D+00 18725 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18726 ----- ------------ --------------- ----- ------------ --------------- 18727 9 1.054610 1 Ne pz 6 -0.763425 1 Ne pz 18728 7 0.190341 1 Ne px 18729 18730 Vector 8 Occ=0.000000D+00 E= 1.082616D+00 18731 MO Center= -1.4D-16, 2.9D-18, 2.7D-17, r^2= 1.1D+00 18732 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18733 ----- ------------ --------------- ----- ------------ --------------- 18734 7 1.061444 1 Ne px 4 -0.768372 1 Ne px 18735 9 -0.191056 1 Ne pz 18736 18737 Vector 9 Occ=0.000000D+00 E= 1.332140D+00 18738 MO Center= 2.6D-16, 1.3D-16, 4.7D-16, r^2= 9.5D-01 18739 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18740 ----- ------------ --------------- ----- ------------ --------------- 18741 3 2.693684 1 Ne s 2 -1.459359 1 Ne s 18742 10 -0.580593 1 Ne dxx 13 -0.580593 1 Ne dyy 18743 15 -0.580593 1 Ne dzz 18744 18745 Vector 10 Occ=0.000000D+00 E= 2.988921D+00 18746 MO Center= 6.5D-17, 5.6D-17, 6.1D-17, r^2= 4.1D-01 18747 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18748 ----- ------------ --------------- ----- ------------ --------------- 18749 14 1.201116 1 Ne dyz 11 0.996755 1 Ne dxy 18750 12 -0.507268 1 Ne dxz 13 0.308208 1 Ne dyy 18751 10 -0.227425 1 Ne dxx 18752 18753 Vector 11 Occ=0.000000D+00 E= 2.988921D+00 18754 MO Center= 3.8D-17, 9.7D-17, 1.0D-16, r^2= 4.1D-01 18755 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18756 ----- ------------ --------------- ----- ------------ --------------- 18757 12 1.097504 1 Ne dxz 14 0.911404 1 Ne dyz 18758 11 -0.827584 1 Ne dxy 13 0.272276 1 Ne dyy 18759 10 -0.256064 1 Ne dxx 18760 18761 Vector 12 Occ=0.000000D+00 E= 2.988921D+00 18762 MO Center= -3.8D-17, -6.4D-17, -5.7D-17, r^2= 4.1D-01 18763 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18764 ----- ------------ --------------- ----- ------------ --------------- 18765 13 0.856211 1 Ne dyy 14 -0.746648 1 Ne dyz 18766 10 -0.662299 1 Ne dxx 15 -0.193912 1 Ne dzz 18767 18768 Vector 13 Occ=0.000000D+00 E= 2.988921D+00 18769 MO Center= -2.9D-17, 3.5D-17, 6.4D-17, r^2= 4.1D-01 18770 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18771 ----- ------------ --------------- ----- ------------ --------------- 18772 12 1.140803 1 Ne dxz 11 1.101178 1 Ne dxy 18773 14 -0.397475 1 Ne dyz 15 0.328102 1 Ne dzz 18774 10 -0.199538 1 Ne dxx 18775 18776 Vector 14 Occ=0.000000D+00 E= 2.988921D+00 18777 MO Center= -7.8D-17, 2.1D-17, 1.3D-16, r^2= 4.1D-01 18778 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18779 ----- ------------ --------------- ----- ------------ --------------- 18780 15 0.920847 1 Ne dzz 10 -0.635809 1 Ne dxx 18781 12 -0.463087 1 Ne dxz 11 -0.327779 1 Ne dxy 18782 13 -0.285038 1 Ne dyy 18783 18784 Vector 15 Occ=0.000000D+00 E= 5.344671D+00 18785 MO Center= -7.4D-18, 1.8D-17, -6.1D-18, r^2= 5.4D-01 18786 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18787 ----- ------------ --------------- ----- ------------ --------------- 18788 3 2.590094 1 Ne s 10 -1.402483 1 Ne dxx 18789 13 -1.402483 1 Ne dyy 15 -1.402483 1 Ne dzz 18790 1 -0.439349 1 Ne s 2 0.433496 1 Ne s 18791 18792 ----------------------- 18793 Performance information 18794 ----------------------- 18795 18796 Timer overhead = 4.00D-07 seconds/call 18797 18798 Nr. of calls CPU time (s) Wall time (s) GFlops 18799 --------------- ------------------- ------------------------------ ------------------- 18800Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 18801dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.24E-4 2.25E-4 4.49E-5 0.0 0.0 0.0 18802dft: gues 1 1 1 2.10E-2 2.25E-2 2.40E-2 2.35E-2 2.35E-2 2.36E-2 2.36E-2 0.0 0.0 0.0 18803dft: xc 5 5 5 7.50E-2 7.82E-2 8.10E-2 8.03E-2 8.03E-2 8.03E-2 1.61E-2 0.0 0.0 0.0 18804dft:xcrho 30 42 50 1.00E-2 1.20E-2 1.60E-2 1.09E-2 1.12E-2 1.16E-2 2.33E-4 0.0 0.0 0.0 18805dft:tabcd 30 42 50 5.00E-3 6.75E-3 8.00E-3 7.52E-3 7.90E-3 8.88E-3 1.78E-4 0.0 0.0 0.0 18806dft:ebf 30 42 50 6.00E-3 7.50E-3 9.00E-3 6.12E-3 6.42E-3 6.82E-3 1.36E-4 0.0 0.0 0.0 18807dft:excf 30 42 50 8.00E-3 9.25E-3 1.00E-2 9.42E-3 9.71E-3 1.02E-2 2.04E-4 0.0 0.0 0.0 18808dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.95E-4 2.96E-4 2.97E-4 4.96E-5 0.0 0.0 0.0 18809dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.62E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 18810dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 4.76E-4 4.77E-4 4.77E-4 9.55E-5 0.0 0.0 0.0 18811dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.69E-3 1.69E-3 1.69E-3 3.39E-4 0.0 0.0 0.0 18812dft:fockb 5 5 5 7.50E-2 7.82E-2 8.10E-2 8.07E-2 8.07E-2 8.07E-2 1.61E-2 0.0 0.0 0.0 18813dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 9.91E-4 1.03E-3 1.05E-3 2.56E-5 0.0 0.0 0.0 18814dft:scfen 1 1 1 1.00E-3 1.25E-3 2.00E-3 2.42E-3 2.42E-3 2.42E-3 2.42E-3 0.0 0.0 0.0 18815dft:scf 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 18816dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 18817 18818 The average no. of pstat calls per process was 2.49D+02 18819 with a timing overhead of 9.96D-05s 18820 18821 18822 Task times cpu: 0.1s wall: 0.1s 18823 18824 18825 NWChem Input Module 18826 ------------------- 18827 18828 18829 18830 NWChem DFT Module 18831 ----------------- 18832 18833 18834 18835 18836 Summary of "ao basis" -> "ao basis" (cartesian) 18837 ------------------------------------------------------------------------------ 18838 Tag Description Shells Functions and Types 18839 ---------------- ------------------------------ ------ --------------------- 18840 Ne user specified 6 15 3s2p1d 18841 18842 18843 Caching 1-el integrals 18844 18845 General Information 18846 ------------------- 18847 SCF calculation type: DFT 18848 Wavefunction type: closed shell. 18849 No. of atoms : 1 18850 No. of electrons : 10 18851 Alpha electrons : 5 18852 Beta electrons : 5 18853 Charge : 0 18854 Spin multiplicity: 1 18855 Use of symmetry is: off; symmetry adaption is: off 18856 Maximum number of iterations: 30 18857 AO basis - number of functions: 15 18858 number of shells: 6 18859 Convergence on energy requested: 1.00D-06 18860 Convergence on density requested: 1.00D-05 18861 Convergence on gradient requested: 5.00D-04 18862 18863 XC Information 18864 -------------- 18865 Slater Exchange Functional 1.000 local 18866 VWN V Correlation Functional 1.000 local 18867 18868 Grid Information 18869 ---------------- 18870 Grid used for XC integration: medium 18871 Radial quadrature: Mura-Knowles 18872 Angular quadrature: Lebedev. 18873 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 18874 --- ---------- --------- --------- --------- 18875 Ne 0.50 49 3.0 434 18876 Grid pruning is: on 18877 Number of quadrature shells: 49 18878 Spatial weights used: Erf1 18879 18880 Convergence Information 18881 ----------------------- 18882 Convergence aids based upon iterative change in 18883 total energy or number of iterations. 18884 Levelshifting, if invoked, occurs when the 18885 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 18886 DIIS, if invoked, will attempt to extrapolate 18887 using up to (NFOCK): 10 stored Fock matrices. 18888 18889 Damping( 0%) Levelshifting(0.5) DIIS 18890 --------------- ------------------- --------------- 18891 dE on: start ASAP start 18892 dE off: 2 iters 30 iters 30 iters 18893 18894 18895 Screening Tolerance Information 18896 ------------------------------- 18897 Density screening/tol_rho: 1.00D-10 18898 AO Gaussian exp screening on grid/accAOfunc: 14 18899 CD Gaussian exp screening on grid/accCDfunc: 20 18900 XC Gaussian exp screening on grid/accXCfunc: 20 18901 Schwarz screening/accCoul: 1.00D-08 18902 18903 ================================== 18904 === Current Density Functional === 18905 ================================== 18906 18907 1.00000000 Hartree-Fock Exchange 18908 1.00000000 M11 Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 18909 18910 Superposition of Atomic Density Guess 18911 ------------------------------------- 18912 18913 Sum of atomic energies: -128.50462544 18914 18915 Non-variational initial energy 18916 ------------------------------ 18917 18918 Total energy = -128.504625 18919 1-e energy = -182.542959 18920 2-e energy = 54.038334 18921 HOMO = -0.852610 18922 LUMO = 1.078259 18923 18924 Time after variat. SCF: 6.3 18925 Time prior to 1st pass: 6.3 18926 18927 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 18928 Record size in doubles = 12289 No. of grid_pts per rec = 3070 18929 Max. records in memory = 3 Max. recs in file = 253312716 18930 18931 18932 Memory utilization after 1st SCF pass: 18933 Heap Space remaining (MW): 13.07 13069003 18934 Stack Space remaining (MW): 13.11 13107024 18935 18936 convergence iter energy DeltaE RMS-Dens Diis-err time 18937 ---------------- ----- ----------------- --------- --------- --------- ------ 18938 d= 0,ls=0.0,diis 1 -128.9037669220 -1.29D+02 3.67D-03 8.54D-03 6.3 18939 d= 0,ls=0.0,diis 2 -128.9043471875 -5.80D-04 8.55D-04 1.40D-03 6.3 18940 d= 0,ls=0.0,diis 3 -128.9044186084 -7.14D-05 1.43D-04 1.85D-05 6.3 18941 d= 0,ls=0.0,diis 4 -128.9044203664 -1.76D-06 1.15D-05 1.05D-07 6.3 18942 d= 0,ls=0.0,diis 5 -128.9044203730 -6.59D-09 6.48D-07 1.23D-10 6.4 18943 18944 18945 Total DFT energy = -128.904420373029 18946 One electron energy = -182.743246209939 18947 Coulomb energy = 66.333715948767 18948 Exchange-Corr. energy = -12.494890111858 18949 Nuclear repulsion energy = 0.000000000000 18950 18951 Numeric. integr. density = 9.999999415737 18952 18953 Total iterative time = 0.1s 18954 18955 18956 18957 DFT Final Molecular Orbital Analysis 18958 ------------------------------------ 18959 18960 Vector 1 Occ=2.000000D+00 E=-3.282401D+01 18961 MO Center= -2.0D-19, -6.7D-19, -1.3D-18, r^2= 9.5D-03 18962 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18963 ----- ------------ --------------- ----- ------------ --------------- 18964 1 1.000433 1 Ne s 18965 18966 Vector 2 Occ=2.000000D+00 E=-1.987716D+00 18967 MO Center= -2.9D-17, -2.1D-17, -1.0D-16, r^2= 2.7D-01 18968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18969 ----- ------------ --------------- ----- ------------ --------------- 18970 2 0.578223 1 Ne s 3 0.484756 1 Ne s 18971 1 -0.256158 1 Ne s 18972 18973 Vector 3 Occ=2.000000D+00 E=-8.974337D-01 18974 MO Center= -1.1D-16, -5.2D-17, 1.3D-16, r^2= 3.5D-01 18975 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18976 ----- ------------ --------------- ----- ------------ --------------- 18977 6 0.713336 1 Ne pz 5 -0.351890 1 Ne py 18978 9 0.282078 1 Ne pz 4 -0.159817 1 Ne px 18979 18980 Vector 4 Occ=2.000000D+00 E=-8.974337D-01 18981 MO Center= 7.3D-17, 1.1D-16, 6.7D-17, r^2= 3.5D-01 18982 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18983 ----- ------------ --------------- ----- ------------ --------------- 18984 5 0.625277 1 Ne py 6 0.385594 1 Ne pz 18985 4 0.344329 1 Ne px 8 0.247256 1 Ne py 18986 9 0.152477 1 Ne pz 18987 18988 Vector 5 Occ=2.000000D+00 E=-8.974337D-01 18989 MO Center= 3.4D-17, -1.6D-17, -6.0D-17, r^2= 3.5D-01 18990 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18991 ----- ------------ --------------- ----- ------------ --------------- 18992 4 0.717017 1 Ne px 5 -0.378707 1 Ne py 18993 7 0.283533 1 Ne px 18994 18995 Vector 6 Occ=0.000000D+00 E= 1.077862D+00 18996 MO Center= -8.1D-17, 4.8D-17, -5.6D-18, r^2= 1.1D+00 18997 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18998 ----- ------------ --------------- ----- ------------ --------------- 18999 7 0.884463 1 Ne px 4 -0.639540 1 Ne px 19000 8 -0.615390 1 Ne py 5 0.444978 1 Ne py 19001 19002 Vector 7 Occ=0.000000D+00 E= 1.077862D+00 19003 MO Center= -3.5D-17, -1.1D-16, 1.2D-17, r^2= 1.1D+00 19004 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19005 ----- ------------ --------------- ----- ------------ --------------- 19006 8 0.885689 1 Ne py 5 -0.640427 1 Ne py 19007 7 0.612254 1 Ne px 4 -0.442711 1 Ne px 19008 19009 Vector 8 Occ=0.000000D+00 E= 1.077862D+00 19010 MO Center= 4.1D-18, -1.9D-17, -3.4D-16, r^2= 1.1D+00 19011 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19012 ----- ------------ --------------- ----- ------------ --------------- 19013 9 1.075413 1 Ne pz 6 -0.777613 1 Ne pz 19014 19015 Vector 9 Occ=0.000000D+00 E= 1.343104D+00 19016 MO Center= 2.1D-16, 6.4D-17, 3.8D-16, r^2= 9.4D-01 19017 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19018 ----- ------------ --------------- ----- ------------ --------------- 19019 3 2.663735 1 Ne s 2 -1.467822 1 Ne s 19020 10 -0.566358 1 Ne dxx 13 -0.566358 1 Ne dyy 19021 15 -0.566358 1 Ne dzz 19022 19023 Vector 10 Occ=0.000000D+00 E= 2.986984D+00 19024 MO Center= -2.0D-16, 5.6D-17, -1.1D-16, r^2= 4.1D-01 19025 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19026 ----- ------------ --------------- ----- ------------ --------------- 19027 12 1.435653 1 Ne dxz 11 -0.623443 1 Ne dxy 19028 14 -0.576326 1 Ne dyz 13 -0.249684 1 Ne dyy 19029 10 0.212933 1 Ne dxx 19030 19031 Vector 11 Occ=0.000000D+00 E= 2.986984D+00 19032 MO Center= 3.9D-18, 5.0D-17, 4.1D-17, r^2= 4.1D-01 19033 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19034 ----- ------------ --------------- ----- ------------ --------------- 19035 14 1.623678 1 Ne dyz 12 0.523867 1 Ne dxz 19036 11 -0.285718 1 Ne dxy 19037 19038 Vector 12 Occ=0.000000D+00 E= 2.986984D+00 19039 MO Center= 1.0D-17, -7.8D-17, -4.2D-17, r^2= 4.1D-01 19040 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19041 ----- ------------ --------------- ----- ------------ --------------- 19042 11 1.442976 1 Ne dxy 12 0.798078 1 Ne dxz 19043 13 0.300212 1 Ne dyy 10 -0.201289 1 Ne dxx 19044 19045 Vector 13 Occ=0.000000D+00 E= 2.986984D+00 19046 MO Center= 3.9D-17, 4.3D-17, -8.1D-18, r^2= 4.1D-01 19047 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19048 ----- ------------ --------------- ----- ------------ --------------- 19049 13 -0.807558 1 Ne dyy 10 0.780631 1 Ne dxx 19050 11 0.648607 1 Ne dxy 12 -0.165877 1 Ne dxz 19051 14 0.165153 1 Ne dyz 19052 19053 Vector 14 Occ=0.000000D+00 E= 2.986984D+00 19054 MO Center= 8.1D-17, 9.6D-17, 1.6D-17, r^2= 4.1D-01 19055 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19056 ----- ------------ --------------- ----- ------------ --------------- 19057 15 0.992777 1 Ne dzz 10 -0.551475 1 Ne dxx 19058 13 -0.441302 1 Ne dyy 11 0.163752 1 Ne dxy 19059 19060 Vector 15 Occ=0.000000D+00 E= 5.289850D+00 19061 MO Center= -1.7D-17, 1.3D-17, 3.4D-19, r^2= 5.5D-01 19062 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19063 ----- ------------ --------------- ----- ------------ --------------- 19064 3 2.616320 1 Ne s 10 -1.408394 1 Ne dxx 19065 13 -1.408394 1 Ne dyy 15 -1.408394 1 Ne dzz 19066 1 -0.438880 1 Ne s 2 0.417097 1 Ne s 19067 19068 ----------------------- 19069 Performance information 19070 ----------------------- 19071 19072 Timer overhead = 3.00D-07 seconds/call 19073 19074 Nr. of calls CPU time (s) Wall time (s) GFlops 19075 --------------- ------------------- ------------------------------ ------------------- 19076Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 19077dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.25E-4 2.26E-4 4.53E-5 0.0 0.0 0.0 19078dft: gues 1 1 1 2.20E-2 2.30E-2 2.40E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 19079dft: xc 5 5 5 7.60E-2 7.67E-2 7.80E-2 7.91E-2 7.91E-2 7.91E-2 1.58E-2 0.0 0.0 0.0 19080dft:xcrho 30 42 50 1.00E-2 1.15E-2 1.40E-2 1.09E-2 1.11E-2 1.16E-2 2.33E-4 0.0 0.0 0.0 19081dft:tabcd 30 42 50 6.00E-3 7.25E-3 1.00E-2 7.61E-3 7.72E-3 8.03E-3 1.61E-4 0.0 0.0 0.0 19082dft:ebf 30 42 50 5.00E-3 6.00E-3 7.00E-3 6.16E-3 6.38E-3 6.76E-3 1.35E-4 0.0 0.0 0.0 19083dft:excf 30 42 50 1.00E-2 1.02E-2 1.10E-2 9.55E-3 9.73E-3 1.01E-2 2.03E-4 0.0 0.0 0.0 19084dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.96E-4 2.96E-4 2.96E-4 4.93E-5 0.0 0.0 0.0 19085dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.91E-5 4.15E-5 8.30E-6 0.0 0.0 0.0 19086dft:bld12 5 5 5 2.00E-3 2.00E-3 2.00E-3 4.82E-4 4.84E-4 4.85E-4 9.70E-5 0.0 0.0 0.0 19087dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.69E-3 1.69E-3 1.69E-3 3.37E-4 0.0 0.0 0.0 19088dft:fockb 5 5 5 7.60E-2 7.67E-2 7.80E-2 7.95E-2 7.95E-2 7.95E-2 1.59E-2 0.0 0.0 0.0 19089dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.00E-3 1.04E-3 1.05E-3 2.56E-5 0.0 0.0 0.0 19090dft:scfen 1 1 1 0.0 1.75E-3 3.00E-3 2.39E-3 2.39E-3 2.39E-3 2.39E-3 0.0 0.0 0.0 19091dft:scf 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 19092dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 19093 19094 The average no. of pstat calls per process was 2.49D+02 19095 with a timing overhead of 7.47D-05s 19096 19097 19098 Task times cpu: 0.1s wall: 0.1s 19099 19100 19101 NWChem Input Module 19102 ------------------- 19103 19104 19105 19106 NWChem DFT Module 19107 ----------------- 19108 19109 19110 19111 19112 Summary of "ao basis" -> "ao basis" (cartesian) 19113 ------------------------------------------------------------------------------ 19114 Tag Description Shells Functions and Types 19115 ---------------- ------------------------------ ------ --------------------- 19116 Ne user specified 6 15 3s2p1d 19117 19118 19119 Caching 1-el integrals 19120 19121 General Information 19122 ------------------- 19123 SCF calculation type: DFT 19124 Wavefunction type: closed shell. 19125 No. of atoms : 1 19126 No. of electrons : 10 19127 Alpha electrons : 5 19128 Beta electrons : 5 19129 Charge : 0 19130 Spin multiplicity: 1 19131 Use of symmetry is: off; symmetry adaption is: off 19132 Maximum number of iterations: 30 19133 AO basis - number of functions: 15 19134 number of shells: 6 19135 Convergence on energy requested: 1.00D-06 19136 Convergence on density requested: 1.00D-05 19137 Convergence on gradient requested: 5.00D-04 19138 19139 XC Information 19140 -------------- 19141 Slater Exchange Functional 1.000 local 19142 VWN V Correlation Functional 1.000 local 19143 19144 Grid Information 19145 ---------------- 19146 Grid used for XC integration: medium 19147 Radial quadrature: Mura-Knowles 19148 Angular quadrature: Lebedev. 19149 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 19150 --- ---------- --------- --------- --------- 19151 Ne 0.50 49 3.0 434 19152 Grid pruning is: on 19153 Number of quadrature shells: 49 19154 Spatial weights used: Erf1 19155 19156 Convergence Information 19157 ----------------------- 19158 Convergence aids based upon iterative change in 19159 total energy or number of iterations. 19160 Levelshifting, if invoked, occurs when the 19161 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 19162 DIIS, if invoked, will attempt to extrapolate 19163 using up to (NFOCK): 10 stored Fock matrices. 19164 19165 Damping( 0%) Levelshifting(0.5) DIIS 19166 --------------- ------------------- --------------- 19167 dE on: start ASAP start 19168 dE off: 2 iters 30 iters 30 iters 19169 19170 19171 Screening Tolerance Information 19172 ------------------------------- 19173 Density screening/tol_rho: 1.00D-10 19174 AO Gaussian exp screening on grid/accAOfunc: 14 19175 CD Gaussian exp screening on grid/accCDfunc: 20 19176 XC Gaussian exp screening on grid/accXCfunc: 20 19177 Schwarz screening/accCoul: 1.00D-08 19178 19179 ================================== 19180 === Current Density Functional === 19181 ================================== 19182 19183 1.00000000 Hartree-Fock Exchange 19184 1.00000000 M11-L Correlation (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 19185 19186 Superposition of Atomic Density Guess 19187 ------------------------------------- 19188 19189 Sum of atomic energies: -128.50462544 19190 19191 Non-variational initial energy 19192 ------------------------------ 19193 19194 Total energy = -128.504625 19195 1-e energy = -182.542959 19196 2-e energy = 54.038334 19197 HOMO = -0.852610 19198 LUMO = 1.078259 19199 19200 Time after variat. SCF: 6.4 19201 Time prior to 1st pass: 6.4 19202 19203 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 19204 Record size in doubles = 12289 No. of grid_pts per rec = 3070 19205 Max. records in memory = 3 Max. recs in file = 253312716 19206 19207 19208 Memory utilization after 1st SCF pass: 19209 Heap Space remaining (MW): 13.07 13069003 19210 Stack Space remaining (MW): 13.11 13107024 19211 19212 convergence iter energy DeltaE RMS-Dens Diis-err time 19213 ---------------- ----- ----------------- --------- --------- --------- ------ 19214 d= 0,ls=0.0,diis 1 -128.4513981512 -1.28D+02 9.69D-03 5.99D-02 6.4 19215 d= 0,ls=0.0,diis 2 -128.4540030027 -2.60D-03 1.44D-03 1.65D-03 6.4 19216 d= 0,ls=0.0,diis 3 -128.4540657191 -6.27D-05 2.65D-04 9.63D-05 6.4 19217 d= 0,ls=0.0,diis 4 -128.4540726252 -6.91D-06 1.21D-05 2.80D-07 6.5 19218 d= 0,ls=0.0,diis 5 -128.4540726389 -1.36D-08 8.62D-08 1.21D-11 6.5 19219 19220 19221 Total DFT energy = -128.454072638855 19222 One electron energy = -182.778394639258 19223 Coulomb energy = 66.378700245647 19224 Exchange-Corr. energy = -12.054378245245 19225 Nuclear repulsion energy = 0.000000000000 19226 19227 Numeric. integr. density = 9.999999416826 19228 19229 Total iterative time = 0.1s 19230 19231 19232 19233 DFT Final Molecular Orbital Analysis 19234 ------------------------------------ 19235 19236 Vector 1 Occ=2.000000D+00 E=-3.276664D+01 19237 MO Center= 1.1D-17, -2.0D-18, 2.2D-18, r^2= 9.4D-03 19238 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19239 ----- ------------ --------------- ----- ------------ --------------- 19240 1 1.000858 1 Ne s 19241 19242 Vector 2 Occ=2.000000D+00 E=-2.042026D+00 19243 MO Center= -1.2D-16, 8.7D-17, -5.3D-18, r^2= 2.7D-01 19244 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19245 ----- ------------ --------------- ----- ------------ --------------- 19246 2 0.589618 1 Ne s 3 0.440289 1 Ne s 19247 1 -0.252717 1 Ne s 19248 19249 Vector 3 Occ=2.000000D+00 E=-8.928967D-01 19250 MO Center= -9.3D-17, 8.2D-18, 4.9D-17, r^2= 3.5D-01 19251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19252 ----- ------------ --------------- ----- ------------ --------------- 19253 5 0.810114 1 Ne py 8 0.320032 1 Ne py 19254 19255 Vector 4 Occ=2.000000D+00 E=-8.928967D-01 19256 MO Center= 2.0D-18, -8.7D-17, 3.2D-17, r^2= 3.5D-01 19257 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19258 ----- ------------ --------------- ----- ------------ --------------- 19259 6 0.645529 1 Ne pz 4 0.491074 1 Ne px 19260 9 0.255013 1 Ne pz 7 0.193997 1 Ne px 19261 19262 Vector 5 Occ=2.000000D+00 E=-8.928967D-01 19263 MO Center= 8.7D-17, -4.3D-17, -6.7D-17, r^2= 3.5D-01 19264 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19265 ----- ------------ --------------- ----- ------------ --------------- 19266 4 0.644318 1 Ne px 6 -0.491713 1 Ne pz 19267 7 0.254535 1 Ne px 9 -0.194249 1 Ne pz 19268 19269 Vector 6 Occ=0.000000D+00 E= 1.138456D+00 19270 MO Center= -2.3D-16, -8.3D-17, 3.3D-17, r^2= 1.1D+00 19271 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19272 ----- ------------ --------------- ----- ------------ --------------- 19273 7 0.994542 1 Ne px 4 -0.718917 1 Ne px 19274 8 0.392100 1 Ne py 5 -0.283434 1 Ne py 19275 19276 Vector 7 Occ=0.000000D+00 E= 1.138456D+00 19277 MO Center= -1.5D-16, 2.0D-16, -3.5D-17, r^2= 1.1D+00 19278 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19279 ----- ------------ --------------- ----- ------------ --------------- 19280 8 1.003100 1 Ne py 5 -0.725104 1 Ne py 19281 7 -0.377454 1 Ne px 4 0.272848 1 Ne px 19282 19283 Vector 8 Occ=0.000000D+00 E= 1.138456D+00 19284 MO Center= 1.2D-16, -3.4D-17, 6.0D-16, r^2= 1.1D+00 19285 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19286 ----- ------------ --------------- ----- ------------ --------------- 19287 9 1.061891 1 Ne pz 6 -0.767601 1 Ne pz 19288 7 0.179832 1 Ne px 19289 19290 Vector 9 Occ=0.000000D+00 E= 1.382418D+00 19291 MO Center= 2.3D-16, -1.2D-16, -7.2D-16, r^2= 9.5D-01 19292 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19293 ----- ------------ --------------- ----- ------------ --------------- 19294 3 2.691948 1 Ne s 2 -1.458223 1 Ne s 19295 10 -0.578903 1 Ne dxx 13 -0.578903 1 Ne dyy 19296 15 -0.578903 1 Ne dzz 19297 19298 Vector 10 Occ=0.000000D+00 E= 3.015222D+00 19299 MO Center= 9.9D-17, -1.1D-16, 1.5D-16, r^2= 4.1D-01 19300 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19301 ----- ------------ --------------- ----- ------------ --------------- 19302 14 1.566047 1 Ne dyz 11 0.592549 1 Ne dxy 19303 12 -0.425503 1 Ne dxz 19304 19305 Vector 11 Occ=0.000000D+00 E= 3.015222D+00 19306 MO Center= 6.8D-18, 1.3D-16, 1.5D-17, r^2= 4.1D-01 19307 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19308 ----- ------------ --------------- ----- ------------ --------------- 19309 13 0.749707 1 Ne dyy 10 -0.675965 1 Ne dxx 19310 11 -0.628256 1 Ne dxy 12 0.559961 1 Ne dxz 19311 14 0.492833 1 Ne dyz 19312 19313 Vector 12 Occ=0.000000D+00 E= 3.015222D+00 19314 MO Center= -3.0D-17, -2.8D-17, 5.4D-18, r^2= 4.1D-01 19315 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19316 ----- ------------ --------------- ----- ------------ --------------- 19317 11 1.082126 1 Ne dxy 12 -0.749573 1 Ne dxz 19318 14 -0.551195 1 Ne dyz 10 -0.523333 1 Ne dxx 19319 13 0.449878 1 Ne dyy 19320 19321 Vector 13 Occ=0.000000D+00 E= 3.015222D+00 19322 MO Center= 6.2D-17, -6.6D-17, -1.0D-16, r^2= 4.1D-01 19323 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19324 ----- ------------ --------------- ----- ------------ --------------- 19325 12 1.354826 1 Ne dxz 11 1.040642 1 Ne dxy 19326 15 -0.155874 1 Ne dzz 19327 19328 Vector 14 Occ=0.000000D+00 E= 3.015222D+00 19329 MO Center= 5.9D-17, 2.6D-17, -9.7D-17, r^2= 4.1D-01 19330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19331 ----- ------------ --------------- ----- ------------ --------------- 19332 15 0.981642 1 Ne dzz 10 -0.502719 1 Ne dxx 19333 13 -0.478923 1 Ne dyy 12 0.328600 1 Ne dxz 19334 19335 Vector 15 Occ=0.000000D+00 E= 5.386041D+00 19336 MO Center= -3.6D-17, 2.9D-17, -9.3D-18, r^2= 5.4D-01 19337 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19338 ----- ------------ --------------- ----- ------------ --------------- 19339 3 2.595214 1 Ne s 10 -1.403027 1 Ne dxx 19340 13 -1.403027 1 Ne dyy 15 -1.403027 1 Ne dzz 19341 1 -0.439794 1 Ne s 2 0.434460 1 Ne s 19342 19343 ----------------------- 19344 Performance information 19345 ----------------------- 19346 19347 Timer overhead = 6.00D-07 seconds/call 19348 19349 Nr. of calls CPU time (s) Wall time (s) GFlops 19350 --------------- ------------------- ------------------------------ ------------------- 19351Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 19352dft: 1-e 5 5 5 9.99E-4 9.99E-4 1.00E-3 2.30E-4 2.35E-4 2.47E-4 4.94E-5 0.0 0.0 0.0 19353dft: gues 1 1 1 2.20E-2 2.22E-2 2.30E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 19354dft: xc 5 5 5 7.30E-2 7.57E-2 7.90E-2 7.98E-2 7.98E-2 7.98E-2 1.60E-2 0.0 0.0 0.0 19355dft:xcrho 30 42 50 1.00E-2 1.12E-2 1.30E-2 1.10E-2 1.12E-2 1.16E-2 2.33E-4 0.0 0.0 0.0 19356dft:tabcd 30 42 50 7.00E-3 8.75E-3 1.00E-2 7.62E-3 7.91E-3 8.20E-3 1.64E-4 0.0 0.0 0.0 19357dft:ebf 30 42 50 5.00E-3 6.00E-3 8.00E-3 6.06E-3 6.45E-3 6.88E-3 1.38E-4 0.0 0.0 0.0 19358dft:excf 30 42 50 6.00E-3 8.00E-3 1.00E-2 9.47E-3 9.73E-3 1.03E-2 2.06E-4 0.0 0.0 0.0 19359dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.97E-4 2.98E-4 2.99E-4 4.98E-5 0.0 0.0 0.0 19360dft:vcoul 5 5 5 0.0 0.0 0.0 3.65E-5 3.78E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 19361dft:bld12 5 5 5 0.0 0.0 0.0 4.69E-4 4.70E-4 4.72E-4 9.43E-5 0.0 0.0 0.0 19362dft:diis 5 5 5 0.0 0.0 0.0 1.68E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 19363dft:fockb 5 5 5 7.50E-2 7.77E-2 8.10E-2 8.03E-2 8.03E-2 8.03E-2 1.61E-2 0.0 0.0 0.0 19364dft:dgemm 41 41 41 0.0 1.25E-3 2.00E-3 1.00E-3 1.04E-3 1.05E-3 2.57E-5 0.0 0.0 0.0 19365dft:scfen 1 1 1 1.00E-3 1.50E-3 2.00E-3 2.42E-3 2.42E-3 2.42E-3 2.42E-3 0.0 0.0 0.0 19366dft:scf 1 1 1 0.10 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 19367dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 19368 19369 The average no. of pstat calls per process was 2.49D+02 19370 with a timing overhead of 1.49D-04s 19371 19372 19373 Task times cpu: 0.1s wall: 0.1s 19374 19375 19376 NWChem Input Module 19377 ------------------- 19378 19379 19380 19381 NWChem DFT Module 19382 ----------------- 19383 19384 19385 19386 19387 Summary of "ao basis" -> "ao basis" (cartesian) 19388 ------------------------------------------------------------------------------ 19389 Tag Description Shells Functions and Types 19390 ---------------- ------------------------------ ------ --------------------- 19391 Ne user specified 6 15 3s2p1d 19392 19393 19394 Caching 1-el integrals 19395 19396 General Information 19397 ------------------- 19398 SCF calculation type: DFT 19399 Wavefunction type: closed shell. 19400 No. of atoms : 1 19401 No. of electrons : 10 19402 Alpha electrons : 5 19403 Beta electrons : 5 19404 Charge : 0 19405 Spin multiplicity: 1 19406 Use of symmetry is: off; symmetry adaption is: off 19407 Maximum number of iterations: 30 19408 AO basis - number of functions: 15 19409 number of shells: 6 19410 Convergence on energy requested: 1.00D-06 19411 Convergence on density requested: 1.00D-05 19412 Convergence on gradient requested: 5.00D-04 19413 19414 XC Information 19415 -------------- 19416 Slater Exchange Functional 1.000 local 19417 VWN V Correlation Functional 1.000 local 19418 19419 Grid Information 19420 ---------------- 19421 Grid used for XC integration: medium 19422 Radial quadrature: Mura-Knowles 19423 Angular quadrature: Lebedev. 19424 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 19425 --- ---------- --------- --------- --------- 19426 Ne 0.50 49 3.0 434 19427 Grid pruning is: on 19428 Number of quadrature shells: 49 19429 Spatial weights used: Erf1 19430 19431 Convergence Information 19432 ----------------------- 19433 Convergence aids based upon iterative change in 19434 total energy or number of iterations. 19435 Levelshifting, if invoked, occurs when the 19436 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 19437 DIIS, if invoked, will attempt to extrapolate 19438 using up to (NFOCK): 10 stored Fock matrices. 19439 19440 Damping( 0%) Levelshifting(0.5) DIIS 19441 --------------- ------------------- --------------- 19442 dE on: start ASAP start 19443 dE off: 2 iters 30 iters 30 iters 19444 19445 19446 Screening Tolerance Information 19447 ------------------------------- 19448 Density screening/tol_rho: 1.00D-10 19449 AO Gaussian exp screening on grid/accAOfunc: 14 19450 CD Gaussian exp screening on grid/accCDfunc: 20 19451 XC Gaussian exp screening on grid/accXCfunc: 20 19452 Schwarz screening/accCoul: 1.00D-08 19453 19454 ================================== 19455 === Current Density Functional === 19456 ================================== 19457 19458 1.00000000 Hartree-Fock Exchange 19459 1.00000000 B95 Correlation (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.4708298) 19460 19461 Superposition of Atomic Density Guess 19462 ------------------------------------- 19463 19464 Sum of atomic energies: -128.50462544 19465 19466 Non-variational initial energy 19467 ------------------------------ 19468 19469 Total energy = -128.504625 19470 1-e energy = -182.542959 19471 2-e energy = 54.038334 19472 HOMO = -0.852610 19473 LUMO = 1.078259 19474 19475 Time after variat. SCF: 6.5 19476 Time prior to 1st pass: 6.5 19477 19478 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 19479 Record size in doubles = 12289 No. of grid_pts per rec = 3070 19480 Max. records in memory = 3 Max. recs in file = 253312716 19481 19482 19483 Memory utilization after 1st SCF pass: 19484 Heap Space remaining (MW): 13.07 13069003 19485 Stack Space remaining (MW): 13.11 13107024 19486 19487 convergence iter energy DeltaE RMS-Dens Diis-err time 19488 ---------------- ----- ----------------- --------- --------- --------- ------ 19489 d= 0,ls=0.0,diis 1 -128.8951625409 -1.29D+02 2.69D-03 4.31D-03 6.5 19490 d= 0,ls=0.0,diis 2 -128.8954110963 -2.49D-04 7.30D-04 9.25D-04 6.5 19491 d= 0,ls=0.0,diis 3 -128.8954711773 -6.01D-05 5.32D-05 1.64D-06 6.6 19492 d= 0,ls=0.0,diis 4 -128.8954712872 -1.10D-07 1.79D-06 7.23D-09 6.6 19493 19494 19495 Total DFT energy = -128.895471287236 19496 One electron energy = -182.700796328817 19497 Coulomb energy = 66.285290751984 19498 Exchange-Corr. energy = -12.479965710404 19499 Nuclear repulsion energy = 0.000000000000 19500 19501 Numeric. integr. density = 9.999999407665 19502 19503 Total iterative time = 0.1s 19504 19505 19506 19507 DFT Final Molecular Orbital Analysis 19508 ------------------------------------ 19509 19510 Vector 1 Occ=2.000000D+00 E=-3.275637D+01 19511 MO Center= -8.5D-19, -2.2D-18, 4.4D-19, r^2= 9.5D-03 19512 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19513 ----- ------------ --------------- ----- ------------ --------------- 19514 1 1.000460 1 Ne s 19515 19516 Vector 2 Occ=2.000000D+00 E=-1.963595D+00 19517 MO Center= -3.1D-17, 1.5D-17, -3.6D-18, r^2= 2.7D-01 19518 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19519 ----- ------------ --------------- ----- ------------ --------------- 19520 2 0.580936 1 Ne s 3 0.487887 1 Ne s 19521 1 -0.257056 1 Ne s 19522 19523 Vector 3 Occ=2.000000D+00 E=-8.864720D-01 19524 MO Center= 3.0D-17, -6.6D-18, -2.7D-17, r^2= 3.5D-01 19525 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19526 ----- ------------ --------------- ----- ------------ --------------- 19527 6 0.645129 1 Ne pz 5 0.406983 1 Ne py 19528 4 -0.271649 1 Ne px 9 0.257374 1 Ne pz 19529 8 0.162366 1 Ne py 19530 19531 Vector 4 Occ=2.000000D+00 E=-8.864720D-01 19532 MO Center= 5.4D-17, -3.0D-17, 7.8D-17, r^2= 3.5D-01 19533 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19534 ----- ------------ --------------- ----- ------------ --------------- 19535 5 0.695383 1 Ne py 6 -0.408607 1 Ne pz 19536 8 0.277422 1 Ne py 9 -0.163013 1 Ne pz 19537 19538 Vector 5 Occ=2.000000D+00 E=-8.864720D-01 19539 MO Center= 7.1D-17, 3.8D-18, -1.7D-17, r^2= 3.5D-01 19540 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19541 ----- ------------ --------------- ----- ------------ --------------- 19542 4 0.759423 1 Ne px 7 0.302971 1 Ne px 19543 6 0.269200 1 Ne pz 19544 19545 Vector 6 Occ=0.000000D+00 E= 1.052728D+00 19546 MO Center= -6.1D-17, 1.0D-16, -3.0D-17, r^2= 1.1D+00 19547 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19548 ----- ------------ --------------- ----- ------------ --------------- 19549 8 1.028463 1 Ne py 5 -0.745706 1 Ne py 19550 7 -0.308437 1 Ne px 4 0.223638 1 Ne px 19551 19552 Vector 7 Occ=0.000000D+00 E= 1.052728D+00 19553 MO Center= 6.5D-17, -6.9D-19, 6.0D-17, r^2= 1.1D+00 19554 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19555 ----- ------------ --------------- ----- ------------ --------------- 19556 9 0.783881 1 Ne pz 7 0.726124 1 Ne px 19557 6 -0.568367 1 Ne pz 4 -0.526490 1 Ne px 19558 19559 Vector 8 Occ=0.000000D+00 E= 1.052728D+00 19560 MO Center= -2.0D-16, -4.1D-17, 1.9D-16, r^2= 1.1D+00 19561 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19562 ----- ------------ --------------- ----- ------------ --------------- 19563 7 0.734815 1 Ne px 9 -0.733758 1 Ne pz 19564 4 -0.532791 1 Ne px 6 0.532025 1 Ne pz 19565 8 0.289808 1 Ne py 5 -0.210130 1 Ne py 19566 19567 Vector 9 Occ=0.000000D+00 E= 1.306721D+00 19568 MO Center= 1.9D-16, -3.0D-17, -3.3D-16, r^2= 9.4D-01 19569 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19570 ----- ------------ --------------- ----- ------------ --------------- 19571 3 2.679220 1 Ne s 2 -1.464742 1 Ne s 19572 10 -0.574389 1 Ne dxx 13 -0.574389 1 Ne dyy 19573 15 -0.574389 1 Ne dzz 19574 19575 Vector 10 Occ=0.000000D+00 E= 2.982593D+00 19576 MO Center= 2.0D-17, -2.6D-17, 1.8D-16, r^2= 4.1D-01 19577 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19578 ----- ------------ --------------- ----- ------------ --------------- 19579 14 1.343952 1 Ne dyz 11 0.901027 1 Ne dxy 19580 12 -0.570345 1 Ne dxz 19581 19582 Vector 11 Occ=0.000000D+00 E= 2.982593D+00 19583 MO Center= -3.0D-17, -9.2D-17, 4.8D-17, r^2= 4.1D-01 19584 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19585 ----- ------------ --------------- ----- ------------ --------------- 19586 12 0.721674 1 Ne dxz 10 0.686164 1 Ne dxx 19587 11 -0.658051 1 Ne dxy 13 -0.605091 1 Ne dyy 19588 14 0.599247 1 Ne dyz 19589 19590 Vector 12 Occ=0.000000D+00 E= 2.982593D+00 19591 MO Center= 1.4D-17, 9.6D-18, 4.3D-17, r^2= 4.1D-01 19592 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19593 ----- ------------ --------------- ----- ------------ --------------- 19594 11 1.040781 1 Ne dxy 14 -0.777493 1 Ne dyz 19595 13 -0.656118 1 Ne dyy 10 0.361795 1 Ne dxx 19596 15 0.294323 1 Ne dzz 19597 19598 Vector 13 Occ=0.000000D+00 E= 2.982593D+00 19599 MO Center= 1.4D-16, -7.1D-17, -1.6D-16, r^2= 4.1D-01 19600 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19601 ----- ------------ --------------- ----- ------------ --------------- 19602 12 1.412377 1 Ne dxz 11 0.666273 1 Ne dxy 19603 10 -0.395502 1 Ne dxx 14 0.272087 1 Ne dyz 19604 15 0.264787 1 Ne dzz 19605 19606 Vector 14 Occ=0.000000D+00 E= 2.982593D+00 19607 MO Center= -1.8D-17, -1.5D-17, -2.8D-17, r^2= 4.1D-01 19608 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19609 ----- ------------ --------------- ----- ------------ --------------- 19610 15 0.907569 1 Ne dzz 10 -0.476059 1 Ne dxx 19611 11 -0.477466 1 Ne dxy 13 -0.431509 1 Ne dyy 19612 14 0.395181 1 Ne dyz 12 -0.377931 1 Ne dxz 19613 19614 Vector 15 Occ=0.000000D+00 E= 5.301898D+00 19615 MO Center= -1.5D-17, 1.2D-17, -5.2D-18, r^2= 5.4D-01 19616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19617 ----- ------------ --------------- ----- ------------ --------------- 19618 3 2.599875 1 Ne s 10 -1.405164 1 Ne dxx 19619 13 -1.405164 1 Ne dyy 15 -1.405164 1 Ne dzz 19620 1 -0.438259 1 Ne s 2 0.424097 1 Ne s 19621 19622 ----------------------- 19623 Performance information 19624 ----------------------- 19625 19626 Timer overhead = 4.00D-07 seconds/call 19627 19628 Nr. of calls CPU time (s) Wall time (s) GFlops 19629 --------------- ------------------- ------------------------------ ------------------- 19630Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 19631dft: 1-e 4 4 4 0.0 0.0 0.0 1.80E-4 1.81E-4 1.81E-4 4.53E-5 0.0 0.0 0.0 19632dft: gues 1 1 1 2.10E-2 2.20E-2 2.30E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 19633dft: xc 4 4 4 5.70E-2 5.87E-2 6.10E-2 6.22E-2 6.22E-2 6.22E-2 1.55E-2 0.0 0.0 0.0 19634dft:xcrho 24 34 40 8.00E-3 9.25E-3 1.10E-2 8.74E-3 8.92E-3 9.33E-3 2.33E-4 0.0 0.0 0.0 19635dft:tabcd 24 34 40 5.00E-3 7.25E-3 9.00E-3 6.04E-3 6.14E-3 6.39E-3 1.60E-4 0.0 0.0 0.0 19636dft:ebf 24 34 40 2.00E-3 3.25E-3 5.00E-3 4.97E-3 5.13E-3 5.43E-3 1.36E-4 0.0 0.0 0.0 19637dft:excf 24 34 40 3.00E-3 5.25E-3 8.00E-3 6.04E-3 6.17E-3 6.44E-3 1.61E-4 0.0 0.0 0.0 19638dft:diag 5 5 5 0.0 0.0 0.0 2.39E-4 2.40E-4 2.41E-4 4.81E-5 0.0 0.0 0.0 19639dft:vcoul 4 4 4 0.0 0.0 0.0 2.91E-5 3.00E-5 3.10E-5 7.75E-6 0.0 0.0 0.0 19640dft:bld12 4 4 4 0.0 0.0 0.0 3.79E-4 3.80E-4 3.80E-4 9.50E-5 0.0 0.0 0.0 19641dft:diis 4 4 4 0.0 0.0 0.0 1.37E-3 1.37E-3 1.37E-3 3.42E-4 0.0 0.0 0.0 19642dft:fockb 4 4 4 5.70E-2 5.87E-2 6.10E-2 6.25E-2 6.25E-2 6.25E-2 1.56E-2 0.0 0.0 0.0 19643dft:dgemm 33 33 33 0.0 0.0 0.0 8.03E-4 8.34E-4 8.48E-4 2.57E-5 0.0 0.0 0.0 19644dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.45E-3 2.45E-3 2.45E-3 2.45E-3 0.0 0.0 0.0 19645dft:scf 1 1 1 8.30E-2 8.55E-2 9.00E-2 9.21E-2 9.21E-2 9.21E-2 9.21E-2 0.0 0.0 0.0 19646dft:total 1 1 1 9.50E-2 9.75E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 19647 19648 The average no. of pstat calls per process was 2.02D+02 19649 with a timing overhead of 8.08D-05s 19650 19651 19652 Task times cpu: 0.1s wall: 0.1s 19653 19654 19655 NWChem Input Module 19656 ------------------- 19657 19658 19659 19660 NWChem DFT Module 19661 ----------------- 19662 19663 19664 19665 19666 Summary of "ao basis" -> "ao basis" (cartesian) 19667 ------------------------------------------------------------------------------ 19668 Tag Description Shells Functions and Types 19669 ---------------- ------------------------------ ------ --------------------- 19670 Ne user specified 6 15 3s2p1d 19671 19672 19673 Caching 1-el integrals 19674 19675 General Information 19676 ------------------- 19677 SCF calculation type: DFT 19678 Wavefunction type: closed shell. 19679 No. of atoms : 1 19680 No. of electrons : 10 19681 Alpha electrons : 5 19682 Beta electrons : 5 19683 Charge : 0 19684 Spin multiplicity: 1 19685 Use of symmetry is: off; symmetry adaption is: off 19686 Maximum number of iterations: 30 19687 AO basis - number of functions: 15 19688 number of shells: 6 19689 Convergence on energy requested: 1.00D-06 19690 Convergence on density requested: 1.00D-05 19691 Convergence on gradient requested: 5.00D-04 19692 19693 XC Information 19694 -------------- 19695 Slater Exchange Functional 1.000 local 19696 VWN V Correlation Functional 1.000 local 19697 19698 Grid Information 19699 ---------------- 19700 Grid used for XC integration: medium 19701 Radial quadrature: Mura-Knowles 19702 Angular quadrature: Lebedev. 19703 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 19704 --- ---------- --------- --------- --------- 19705 Ne 0.50 49 3.0 434 19706 Grid pruning is: on 19707 Number of quadrature shells: 49 19708 Spatial weights used: Erf1 19709 19710 Convergence Information 19711 ----------------------- 19712 Convergence aids based upon iterative change in 19713 total energy or number of iterations. 19714 Levelshifting, if invoked, occurs when the 19715 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 19716 DIIS, if invoked, will attempt to extrapolate 19717 using up to (NFOCK): 10 stored Fock matrices. 19718 19719 Damping( 0%) Levelshifting(0.5) DIIS 19720 --------------- ------------------- --------------- 19721 dE on: start ASAP start 19722 dE off: 2 iters 30 iters 30 iters 19723 19724 19725 Screening Tolerance Information 19726 ------------------------------- 19727 Density screening/tol_rho: 1.00D-10 19728 AO Gaussian exp screening on grid/accAOfunc: 14 19729 CD Gaussian exp screening on grid/accCDfunc: 20 19730 XC Gaussian exp screening on grid/accXCfunc: 20 19731 Schwarz screening/accCoul: 1.00D-08 19732 19733 ================================== 19734 === Current Density Functional === 19735 ================================== 19736 19737 1.00000000 Hartree-Fock Exchange 19738 1.00000000 PW6B95 Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 19739 19740 Superposition of Atomic Density Guess 19741 ------------------------------------- 19742 19743 Sum of atomic energies: -128.50462544 19744 19745 Non-variational initial energy 19746 ------------------------------ 19747 19748 Total energy = -128.504625 19749 1-e energy = -182.542959 19750 2-e energy = 54.038334 19751 HOMO = -0.852610 19752 LUMO = 1.078259 19753 19754 Time after variat. SCF: 6.6 19755 Time prior to 1st pass: 6.6 19756 19757 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 19758 Record size in doubles = 12289 No. of grid_pts per rec = 3070 19759 Max. records in memory = 3 Max. recs in file = 253312716 19760 19761 19762 Memory utilization after 1st SCF pass: 19763 Heap Space remaining (MW): 13.07 13069003 19764 Stack Space remaining (MW): 13.11 13107024 19765 19766 convergence iter energy DeltaE RMS-Dens Diis-err time 19767 ---------------- ----- ----------------- --------- --------- --------- ------ 19768 d= 0,ls=0.0,diis 1 -128.9044433824 -1.29D+02 2.68D-03 4.32D-03 6.6 19769 d= 0,ls=0.0,diis 2 -128.9046908835 -2.48D-04 7.32D-04 9.29D-04 6.6 19770 d= 0,ls=0.0,diis 3 -128.9047513237 -6.04D-05 5.21D-05 1.58D-06 6.7 19771 d= 0,ls=0.0,diis 4 -128.9047514290 -1.05D-07 1.78D-06 7.36D-09 6.7 19772 19773 19774 Total DFT energy = -128.904751428958 19775 One electron energy = -182.700924280385 19776 Coulomb energy = 66.285449055967 19777 Exchange-Corr. energy = -12.489276204539 19778 Nuclear repulsion energy = 0.000000000000 19779 19780 Numeric. integr. density = 9.999999407662 19781 19782 Total iterative time = 0.1s 19783 19784 19785 19786 DFT Final Molecular Orbital Analysis 19787 ------------------------------------ 19788 19789 Vector 1 Occ=2.000000D+00 E=-3.275761D+01 19790 MO Center= -2.9D-18, 1.7D-18, -3.6D-18, r^2= 9.5D-03 19791 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19792 ----- ------------ --------------- ----- ------------ --------------- 19793 1 1.000463 1 Ne s 19794 19795 Vector 2 Occ=2.000000D+00 E=-1.963916D+00 19796 MO Center= 9.0D-17, -1.0D-16, 2.1D-18, r^2= 2.7D-01 19797 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19798 ----- ------------ --------------- ----- ------------ --------------- 19799 2 0.580928 1 Ne s 3 0.488022 1 Ne s 19800 1 -0.257067 1 Ne s 19801 19802 Vector 3 Occ=2.000000D+00 E=-8.870286D-01 19803 MO Center= -8.9D-17, 1.4D-16, 1.0D-16, r^2= 3.5D-01 19804 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19805 ----- ------------ --------------- ----- ------------ --------------- 19806 5 0.711375 1 Ne py 4 -0.386691 1 Ne px 19807 8 0.283803 1 Ne py 7 -0.154270 1 Ne px 19808 19809 Vector 4 Occ=2.000000D+00 E=-8.870286D-01 19810 MO Center= 8.8D-18, 2.9D-17, 2.1D-18, r^2= 3.5D-01 19811 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19812 ----- ------------ --------------- ----- ------------ --------------- 19813 6 0.629234 1 Ne pz 4 0.449873 1 Ne px 19814 9 0.251033 1 Ne pz 5 0.239370 1 Ne py 19815 7 0.179477 1 Ne px 19816 19817 Vector 5 Occ=2.000000D+00 E=-8.870286D-01 19818 MO Center= 1.2D-17, 3.0D-17, -1.4D-17, r^2= 3.5D-01 19819 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19820 ----- ------------ --------------- ----- ------------ --------------- 19821 4 0.551093 1 Ne px 6 -0.509558 1 Ne pz 19822 5 0.303753 1 Ne py 7 0.219859 1 Ne px 19823 9 -0.203288 1 Ne pz 19824 19825 Vector 6 Occ=0.000000D+00 E= 1.051690D+00 19826 MO Center= 8.3D-17, 9.8D-18, 4.3D-17, r^2= 1.1D+00 19827 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19828 ----- ------------ --------------- ----- ------------ --------------- 19829 7 1.018268 1 Ne px 4 -0.738315 1 Ne px 19830 9 0.353995 1 Ne pz 6 -0.256671 1 Ne pz 19831 19832 Vector 7 Occ=0.000000D+00 E= 1.051690D+00 19833 MO Center= 3.2D-17, -2.1D-16, -5.0D-17, r^2= 1.1D+00 19834 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19835 ----- ------------ --------------- ----- ------------ --------------- 19836 8 0.994636 1 Ne py 5 -0.721180 1 Ne py 19837 9 0.388946 1 Ne pz 6 -0.282013 1 Ne pz 19838 19839 Vector 8 Occ=0.000000D+00 E= 1.051690D+00 19840 MO Center= 3.4D-17, 5.4D-17, -5.6D-17, r^2= 1.1D+00 19841 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19842 ----- ------------ --------------- ----- ------------ --------------- 19843 9 0.941143 1 Ne pz 6 -0.682393 1 Ne pz 19844 8 -0.415791 1 Ne py 7 -0.322041 1 Ne px 19845 5 0.301477 1 Ne py 4 0.233502 1 Ne px 19846 19847 Vector 9 Occ=0.000000D+00 E= 1.305765D+00 19848 MO Center= -1.7D-16, 2.0D-16, 2.4D-16, r^2= 9.4D-01 19849 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19850 ----- ------------ --------------- ----- ------------ --------------- 19851 3 2.679312 1 Ne s 2 -1.464735 1 Ne s 19852 10 -0.574443 1 Ne dxx 13 -0.574443 1 Ne dyy 19853 15 -0.574443 1 Ne dzz 19854 19855 Vector 10 Occ=0.000000D+00 E= 2.981924D+00 19856 MO Center= 5.3D-17, 7.3D-17, 5.8D-18, r^2= 4.1D-01 19857 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19858 ----- ------------ --------------- ----- ------------ --------------- 19859 13 -0.801001 1 Ne dyy 10 0.762840 1 Ne dxx 19860 12 -0.611426 1 Ne dxz 14 -0.352386 1 Ne dyz 19861 11 0.228070 1 Ne dxy 19862 19863 Vector 11 Occ=0.000000D+00 E= 2.981924D+00 19864 MO Center= -4.4D-18, 6.5D-17, 4.6D-17, r^2= 4.1D-01 19865 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19866 ----- ------------ --------------- ----- ------------ --------------- 19867 14 1.687006 1 Ne dyz 13 -0.202063 1 Ne dyy 19868 10 0.157952 1 Ne dxx 19869 19870 Vector 12 Occ=0.000000D+00 E= 2.981924D+00 19871 MO Center= 1.9D-16, -1.8D-17, 8.2D-18, r^2= 4.1D-01 19872 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19873 ----- ------------ --------------- ----- ------------ --------------- 19874 12 1.478262 1 Ne dxz 11 0.765258 1 Ne dxy 19875 10 0.254632 1 Ne dxx 13 -0.219590 1 Ne dyy 19876 19877 Vector 13 Occ=0.000000D+00 E= 2.981924D+00 19878 MO Center= -8.0D-17, -8.4D-17, 8.1D-18, r^2= 4.1D-01 19879 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19880 ----- ------------ --------------- ----- ------------ --------------- 19881 11 1.532239 1 Ne dxy 12 -0.655492 1 Ne dxz 19882 13 0.231302 1 Ne dyy 10 -0.210561 1 Ne dxx 19883 14 0.161373 1 Ne dyz 19884 19885 Vector 14 Occ=0.000000D+00 E= 2.981924D+00 19886 MO Center= 7.1D-18, 3.8D-17, -1.7D-16, r^2= 4.1D-01 19887 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19888 ----- ------------ --------------- ----- ------------ --------------- 19889 15 0.997467 1 Ne dzz 10 -0.532873 1 Ne dxx 19890 13 -0.464594 1 Ne dyy 19891 19892 Vector 15 Occ=0.000000D+00 E= 5.300693D+00 19893 MO Center= 5.5D-18, -8.5D-18, 8.3D-18, r^2= 5.4D-01 19894 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19895 ----- ------------ --------------- ----- ------------ --------------- 19896 3 2.599755 1 Ne s 10 -1.405143 1 Ne dxx 19897 13 -1.405143 1 Ne dyy 15 -1.405143 1 Ne dzz 19898 1 -0.438247 1 Ne s 2 0.424132 1 Ne s 19899 19900 ----------------------- 19901 Performance information 19902 ----------------------- 19903 19904 Timer overhead = 4.00D-07 seconds/call 19905 19906 Nr. of calls CPU time (s) Wall time (s) GFlops 19907 --------------- ------------------- ------------------------------ ------------------- 19908Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 19909dft: 1-e 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.84E-4 1.85E-4 1.86E-4 4.65E-5 0.0 0.0 0.0 19910dft: gues 1 1 1 2.20E-2 2.25E-2 2.30E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 19911dft: xc 4 4 4 5.60E-2 5.90E-2 6.00E-2 6.33E-2 6.33E-2 6.33E-2 1.58E-2 0.0 0.0 0.0 19912dft:xcrho 24 34 40 7.00E-3 8.00E-3 9.00E-3 8.77E-3 8.95E-3 9.38E-3 2.34E-4 0.0 0.0 0.0 19913dft:tabcd 24 34 40 5.00E-3 7.50E-3 9.00E-3 6.04E-3 6.49E-3 7.32E-3 1.83E-4 0.0 0.0 0.0 19914dft:ebf 24 34 40 2.00E-3 4.75E-3 7.00E-3 4.96E-3 5.15E-3 5.48E-3 1.37E-4 0.0 0.0 0.0 19915dft:excf 24 34 40 5.00E-3 5.75E-3 6.00E-3 6.03E-3 6.18E-3 6.43E-3 1.61E-4 0.0 0.0 0.0 19916dft:diag 5 5 5 0.0 0.0 0.0 2.43E-4 2.44E-4 2.45E-4 4.90E-5 0.0 0.0 0.0 19917dft:vcoul 4 4 4 9.99E-4 9.99E-4 1.00E-3 3.50E-5 3.65E-5 3.79E-5 9.48E-6 0.0 0.0 0.0 19918dft:bld12 4 4 4 0.0 0.0 0.0 3.77E-4 3.77E-4 3.78E-4 9.45E-5 0.0 0.0 0.0 19919dft:diis 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.39E-3 1.39E-3 1.39E-3 3.48E-4 0.0 0.0 0.0 19920dft:fockb 4 4 4 5.80E-2 6.10E-2 6.20E-2 6.36E-2 6.36E-2 6.36E-2 1.59E-2 0.0 0.0 0.0 19921dft:dgemm 33 33 33 0.0 0.0 0.0 7.96E-4 8.29E-4 8.42E-4 2.55E-5 0.0 0.0 0.0 19922dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.48E-3 2.48E-3 2.48E-3 2.48E-3 0.0 0.0 0.0 19923dft:scf 1 1 1 8.20E-2 8.67E-2 8.90E-2 9.33E-2 9.33E-2 9.33E-2 9.33E-2 0.0 0.0 0.0 19924dft:total 1 1 1 9.30E-2 9.85E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 19925 19926 The average no. of pstat calls per process was 2.02D+02 19927 with a timing overhead of 8.08D-05s 19928 19929 19930 Task times cpu: 0.1s wall: 0.1s 19931 19932 19933 NWChem Input Module 19934 ------------------- 19935 19936 19937 19938 NWChem DFT Module 19939 ----------------- 19940 19941 19942 19943 19944 Summary of "ao basis" -> "ao basis" (cartesian) 19945 ------------------------------------------------------------------------------ 19946 Tag Description Shells Functions and Types 19947 ---------------- ------------------------------ ------ --------------------- 19948 Ne user specified 6 15 3s2p1d 19949 19950 19951 Caching 1-el integrals 19952 19953 General Information 19954 ------------------- 19955 SCF calculation type: DFT 19956 Wavefunction type: closed shell. 19957 No. of atoms : 1 19958 No. of electrons : 10 19959 Alpha electrons : 5 19960 Beta electrons : 5 19961 Charge : 0 19962 Spin multiplicity: 1 19963 Use of symmetry is: off; symmetry adaption is: off 19964 Maximum number of iterations: 30 19965 AO basis - number of functions: 15 19966 number of shells: 6 19967 Convergence on energy requested: 1.00D-06 19968 Convergence on density requested: 1.00D-05 19969 Convergence on gradient requested: 5.00D-04 19970 19971 XC Information 19972 -------------- 19973 Slater Exchange Functional 1.000 local 19974 VWN V Correlation Functional 1.000 local 19975 19976 Grid Information 19977 ---------------- 19978 Grid used for XC integration: medium 19979 Radial quadrature: Mura-Knowles 19980 Angular quadrature: Lebedev. 19981 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 19982 --- ---------- --------- --------- --------- 19983 Ne 0.50 49 3.0 434 19984 Grid pruning is: on 19985 Number of quadrature shells: 49 19986 Spatial weights used: Erf1 19987 19988 Convergence Information 19989 ----------------------- 19990 Convergence aids based upon iterative change in 19991 total energy or number of iterations. 19992 Levelshifting, if invoked, occurs when the 19993 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 19994 DIIS, if invoked, will attempt to extrapolate 19995 using up to (NFOCK): 10 stored Fock matrices. 19996 19997 Damping( 0%) Levelshifting(0.5) DIIS 19998 --------------- ------------------- --------------- 19999 dE on: start ASAP start 20000 dE off: 2 iters 30 iters 30 iters 20001 20002 20003 Screening Tolerance Information 20004 ------------------------------- 20005 Density screening/tol_rho: 1.00D-10 20006 AO Gaussian exp screening on grid/accAOfunc: 14 20007 CD Gaussian exp screening on grid/accCDfunc: 20 20008 XC Gaussian exp screening on grid/accXCfunc: 20 20009 Schwarz screening/accCoul: 1.00D-08 20010 20011 ================================== 20012 === Current Density Functional === 20013 ================================== 20014 20015 1.00000000 Hartree-Fock Exchange 20016 1.00000000 PWB6K Correlation (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 20017 20018 Superposition of Atomic Density Guess 20019 ------------------------------------- 20020 20021 Sum of atomic energies: -128.50462544 20022 20023 Non-variational initial energy 20024 ------------------------------ 20025 20026 Total energy = -128.504625 20027 1-e energy = -182.542959 20028 2-e energy = 54.038334 20029 HOMO = -0.852610 20030 LUMO = 1.078259 20031 20032 Time after variat. SCF: 6.7 20033 Time prior to 1st pass: 6.7 20034 20035 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 20036 Record size in doubles = 12289 No. of grid_pts per rec = 3070 20037 Max. records in memory = 3 Max. recs in file = 253312716 20038 20039 20040 Memory utilization after 1st SCF pass: 20041 Heap Space remaining (MW): 13.07 13069003 20042 Stack Space remaining (MW): 13.11 13107024 20043 20044 convergence iter energy DeltaE RMS-Dens Diis-err time 20045 ---------------- ----- ----------------- --------- --------- --------- ------ 20046 d= 0,ls=0.0,diis 1 -128.8849298674 -1.29D+02 2.70D-03 4.28D-03 6.7 20047 d= 0,ls=0.0,diis 2 -128.8851770567 -2.47D-04 7.26D-04 9.11D-04 6.7 20048 d= 0,ls=0.0,diis 3 -128.8852361754 -5.91D-05 5.51D-05 1.72D-06 6.8 20049 d= 0,ls=0.0,diis 4 -128.8852362920 -1.17D-07 1.65D-06 6.45D-09 6.8 20050 20051 20052 Total DFT energy = -128.885236292002 20053 One electron energy = -182.699889873523 20054 Coulomb energy = 66.284249019357 20055 Exchange-Corr. energy = -12.469595437836 20056 Nuclear repulsion energy = 0.000000000000 20057 20058 Numeric. integr. density = 9.999999407539 20059 20060 Total iterative time = 0.1s 20061 20062 20063 20064 DFT Final Molecular Orbital Analysis 20065 ------------------------------------ 20066 20067 Vector 1 Occ=2.000000D+00 E=-3.275542D+01 20068 MO Center= 3.8D-18, 3.5D-18, 7.0D-20, r^2= 9.5D-03 20069 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20070 ----- ------------ --------------- ----- ------------ --------------- 20071 1 1.000459 1 Ne s 20072 20073 Vector 2 Occ=2.000000D+00 E=-1.963434D+00 20074 MO Center= -8.8D-18, -4.0D-17, 1.2D-17, r^2= 2.7D-01 20075 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20076 ----- ------------ --------------- ----- ------------ --------------- 20077 2 0.580993 1 Ne s 3 0.487704 1 Ne s 20078 1 -0.257052 1 Ne s 20079 20080 Vector 3 Occ=2.000000D+00 E=-8.857969D-01 20081 MO Center= -1.6D-17, -1.2D-17, -1.7D-17, r^2= 3.5D-01 20082 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20083 ----- ------------ --------------- ----- ------------ --------------- 20084 6 0.612303 1 Ne pz 4 -0.528537 1 Ne px 20085 9 0.244311 1 Ne pz 7 -0.210889 1 Ne px 20086 20087 Vector 4 Occ=2.000000D+00 E=-8.857969D-01 20088 MO Center= 2.2D-17, 3.0D-17, 3.6D-17, r^2= 3.5D-01 20089 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20090 ----- ------------ --------------- ----- ------------ --------------- 20091 5 0.756418 1 Ne py 8 0.301814 1 Ne py 20092 6 0.213065 1 Ne pz 4 0.194973 1 Ne px 20093 20094 Vector 5 Occ=2.000000D+00 E=-8.857969D-01 20095 MO Center= -3.0D-17, -6.8D-18, -5.4D-18, r^2= 3.5D-01 20096 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20097 ----- ------------ --------------- ----- ------------ --------------- 20098 4 0.581561 1 Ne px 6 0.485044 1 Ne pz 20099 5 -0.286528 1 Ne py 7 0.232045 1 Ne px 20100 9 0.193535 1 Ne pz 20101 20102 Vector 6 Occ=0.000000D+00 E= 1.053973D+00 20103 MO Center= 7.5D-17, 1.1D-17, 6.2D-17, r^2= 1.1D+00 20104 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20105 ----- ------------ --------------- ----- ------------ --------------- 20106 7 0.920228 1 Ne px 4 -0.667257 1 Ne px 20107 9 0.545346 1 Ne pz 6 -0.395430 1 Ne pz 20108 20109 Vector 7 Occ=0.000000D+00 E= 1.053973D+00 20110 MO Center= -2.5D-17, -2.1D-17, -4.8D-17, r^2= 1.1D+00 20111 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20112 ----- ------------ --------------- ----- ------------ --------------- 20113 9 0.863223 1 Ne pz 6 -0.625923 1 Ne pz 20114 8 -0.470180 1 Ne py 7 -0.442828 1 Ne px 20115 5 0.340928 1 Ne py 4 0.321094 1 Ne px 20116 20117 Vector 8 Occ=0.000000D+00 E= 1.053973D+00 20118 MO Center= -6.6D-18, -1.4D-17, 3.1D-17, r^2= 1.1D+00 20119 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20120 ----- ------------ --------------- ----- ------------ --------------- 20121 8 0.960808 1 Ne py 5 -0.696681 1 Ne py 20122 7 -0.345549 1 Ne px 9 0.346069 1 Ne pz 20123 4 0.250558 1 Ne px 6 -0.250934 1 Ne pz 20124 20125 Vector 9 Occ=0.000000D+00 E= 1.307901D+00 20126 MO Center= -7.7D-17, -4.2D-17, -1.5D-17, r^2= 9.4D-01 20127 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20128 ----- ------------ --------------- ----- ------------ --------------- 20129 3 2.679222 1 Ne s 2 -1.464719 1 Ne s 20130 10 -0.574378 1 Ne dxx 13 -0.574378 1 Ne dyy 20131 15 -0.574378 1 Ne dzz 20132 20133 Vector 10 Occ=0.000000D+00 E= 2.983818D+00 20134 MO Center= -4.1D-17, 2.5D-17, -2.4D-17, r^2= 4.1D-01 20135 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20136 ----- ------------ --------------- ----- ------------ --------------- 20137 14 1.334737 1 Ne dyz 11 0.831351 1 Ne dxy 20138 12 -0.702074 1 Ne dxz 20139 20140 Vector 11 Occ=0.000000D+00 E= 2.983818D+00 20141 MO Center= -7.7D-17, 7.6D-17, 2.8D-17, r^2= 4.1D-01 20142 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20143 ----- ------------ --------------- ----- ------------ --------------- 20144 13 0.911310 1 Ne dyy 10 -0.716204 1 Ne dxx 20145 11 -0.392751 1 Ne dxy 14 0.229814 1 Ne dyz 20146 15 -0.195106 1 Ne dzz 12 0.172999 1 Ne dxz 20147 20148 Vector 12 Occ=0.000000D+00 E= 2.983818D+00 20149 MO Center= 2.2D-17, -3.0D-17, -4.3D-17, r^2= 4.1D-01 20150 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20151 ----- ------------ --------------- ----- ------------ --------------- 20152 12 1.420584 1 Ne dxz 11 0.847156 1 Ne dxy 20153 15 0.272539 1 Ne dzz 10 -0.200891 1 Ne dxx 20154 14 0.157263 1 Ne dyz 20155 20156 Vector 13 Occ=0.000000D+00 E= 2.983818D+00 20157 MO Center= -2.1D-17, 1.5D-16, -1.1D-16, r^2= 4.1D-01 20158 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20159 ----- ------------ --------------- ----- ------------ --------------- 20160 11 1.152483 1 Ne dxy 14 -1.052391 1 Ne dyz 20161 12 -0.579350 1 Ne dxz 13 0.263021 1 Ne dyy 20162 10 -0.204088 1 Ne dxx 20163 20164 Vector 14 Occ=0.000000D+00 E= 2.983818D+00 20165 MO Center= 4.9D-17, 2.9D-17, -2.3D-17, r^2= 4.1D-01 20166 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20167 ----- ------------ --------------- ----- ------------ --------------- 20168 15 0.936616 1 Ne dzz 10 -0.628525 1 Ne dxx 20169 12 -0.351366 1 Ne dxz 11 -0.329715 1 Ne dxy 20170 13 -0.308091 1 Ne dyy 14 -0.182767 1 Ne dyz 20171 20172 Vector 15 Occ=0.000000D+00 E= 5.303881D+00 20173 MO Center= -2.2D-17, -1.8D-18, 2.1D-18, r^2= 5.4D-01 20174 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20175 ----- ------------ --------------- ----- ------------ --------------- 20176 3 2.599907 1 Ne s 10 -1.405169 1 Ne dxx 20177 13 -1.405169 1 Ne dyy 15 -1.405169 1 Ne dzz 20178 1 -0.438265 1 Ne s 2 0.424099 1 Ne s 20179 20180 ----------------------- 20181 Performance information 20182 ----------------------- 20183 20184 Timer overhead = 4.00D-07 seconds/call 20185 20186 Nr. of calls CPU time (s) Wall time (s) GFlops 20187 --------------- ------------------- ------------------------------ ------------------- 20188Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 20189dft: 1-e 4 4 4 0.0 0.0 0.0 1.80E-4 1.81E-4 1.82E-4 4.55E-5 0.0 0.0 0.0 20190dft: gues 1 1 1 2.10E-2 2.20E-2 2.30E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 20191dft: xc 4 4 4 5.60E-2 5.92E-2 6.20E-2 6.22E-2 6.22E-2 6.22E-2 1.56E-2 0.0 0.0 0.0 20192dft:xcrho 20 34 40 7.00E-3 8.75E-3 1.00E-2 8.84E-3 8.98E-3 9.31E-3 2.33E-4 0.0 0.0 0.0 20193dft:tabcd 20 34 40 6.00E-3 6.75E-3 8.00E-3 6.04E-3 6.14E-3 6.31E-3 1.58E-4 0.0 0.0 0.0 20194dft:ebf 20 34 40 2.00E-3 4.75E-3 6.00E-3 4.85E-3 5.16E-3 5.48E-3 1.37E-4 0.0 0.0 0.0 20195dft:excf 20 34 40 4.00E-3 5.25E-3 6.00E-3 6.04E-3 6.17E-3 6.39E-3 1.60E-4 0.0 0.0 0.0 20196dft:diag 5 5 5 0.0 0.0 0.0 2.44E-4 2.46E-4 2.47E-4 4.95E-5 0.0 0.0 0.0 20197dft:vcoul 4 4 4 0.0 0.0 0.0 2.72E-5 2.84E-5 3.00E-5 7.51E-6 0.0 0.0 0.0 20198dft:bld12 4 4 4 0.0 0.0 0.0 3.77E-4 3.78E-4 3.79E-4 9.48E-5 0.0 0.0 0.0 20199dft:diis 4 4 4 0.0 0.0 0.0 1.38E-3 1.38E-3 1.38E-3 3.45E-4 0.0 0.0 0.0 20200dft:fockb 4 4 4 5.60E-2 5.92E-2 6.20E-2 6.26E-2 6.26E-2 6.26E-2 1.56E-2 0.0 0.0 0.0 20201dft:dgemm 33 33 33 0.0 0.0 0.0 7.92E-4 8.28E-4 8.43E-4 2.55E-5 0.0 0.0 0.0 20202dft:scfen 1 1 1 1.00E-3 2.00E-3 3.00E-3 2.47E-3 2.47E-3 2.47E-3 2.47E-3 0.0 0.0 0.0 20203dft:scf 1 1 1 8.30E-2 8.67E-2 9.00E-2 9.24E-2 9.24E-2 9.24E-2 9.24E-2 0.0 0.0 0.0 20204dft:total 1 1 1 9.30E-2 9.77E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 20205 20206 The average no. of pstat calls per process was 2.02D+02 20207 with a timing overhead of 8.08D-05s 20208 20209 20210 Task times cpu: 0.1s wall: 0.1s 20211 20212 20213 NWChem Input Module 20214 ------------------- 20215 20216 20217 20218 NWChem DFT Module 20219 ----------------- 20220 20221 20222 20223 20224 Summary of "ao basis" -> "ao basis" (cartesian) 20225 ------------------------------------------------------------------------------ 20226 Tag Description Shells Functions and Types 20227 ---------------- ------------------------------ ------ --------------------- 20228 Ne user specified 6 15 3s2p1d 20229 20230 20231 Caching 1-el integrals 20232 20233 General Information 20234 ------------------- 20235 SCF calculation type: DFT 20236 Wavefunction type: closed shell. 20237 No. of atoms : 1 20238 No. of electrons : 10 20239 Alpha electrons : 5 20240 Beta electrons : 5 20241 Charge : 0 20242 Spin multiplicity: 1 20243 Use of symmetry is: off; symmetry adaption is: off 20244 Maximum number of iterations: 30 20245 AO basis - number of functions: 15 20246 number of shells: 6 20247 Convergence on energy requested: 1.00D-06 20248 Convergence on density requested: 1.00D-05 20249 Convergence on gradient requested: 5.00D-04 20250 20251 XC Information 20252 -------------- 20253 Slater Exchange Functional 1.000 local 20254 VWN V Correlation Functional 1.000 local 20255 20256 Grid Information 20257 ---------------- 20258 Grid used for XC integration: medium 20259 Radial quadrature: Mura-Knowles 20260 Angular quadrature: Lebedev. 20261 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 20262 --- ---------- --------- --------- --------- 20263 Ne 0.50 49 3.0 434 20264 Grid pruning is: on 20265 Number of quadrature shells: 49 20266 Spatial weights used: Erf1 20267 20268 Convergence Information 20269 ----------------------- 20270 Convergence aids based upon iterative change in 20271 total energy or number of iterations. 20272 Levelshifting, if invoked, occurs when the 20273 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 20274 DIIS, if invoked, will attempt to extrapolate 20275 using up to (NFOCK): 10 stored Fock matrices. 20276 20277 Damping( 0%) Levelshifting(0.5) DIIS 20278 --------------- ------------------- --------------- 20279 dE on: start ASAP start 20280 dE off: 2 iters 30 iters 30 iters 20281 20282 20283 Screening Tolerance Information 20284 ------------------------------- 20285 Density screening/tol_rho: 1.00D-10 20286 AO Gaussian exp screening on grid/accAOfunc: 14 20287 CD Gaussian exp screening on grid/accCDfunc: 20 20288 XC Gaussian exp screening on grid/accXCfunc: 20 20289 Schwarz screening/accCoul: 1.00D-08 20290 20291 ================================== 20292 === Current Density Functional === 20293 ================================== 20294 20295 1.00000000 Hartree-Fock Exchange 20296 1.00000000 VS98 Correlation (T van Voorhis, GE Scuseria, J.Chem.Phys. 109, 400 (1998) doi:10.1063/1.3005348) 20297 20298 Superposition of Atomic Density Guess 20299 ------------------------------------- 20300 20301 Sum of atomic energies: -128.50462544 20302 20303 Non-variational initial energy 20304 ------------------------------ 20305 20306 Total energy = -128.504625 20307 1-e energy = -182.542959 20308 2-e energy = 54.038334 20309 HOMO = -0.852610 20310 LUMO = 1.078259 20311 20312 Time after variat. SCF: 6.8 20313 Time prior to 1st pass: 6.8 20314 20315 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 20316 Record size in doubles = 12289 No. of grid_pts per rec = 3070 20317 Max. records in memory = 3 Max. recs in file = 253312716 20318 20319 20320 Memory utilization after 1st SCF pass: 20321 Heap Space remaining (MW): 13.07 13069003 20322 Stack Space remaining (MW): 13.11 13107024 20323 20324 convergence iter energy DeltaE RMS-Dens Diis-err time 20325 ---------------- ----- ----------------- --------- --------- --------- ------ 20326 d= 0,ls=0.0,diis 1 -128.9414387749 -1.29D+02 1.93D-03 1.96D-02 6.8 20327 d= 0,ls=0.0,diis 2 -128.9417452401 -3.06D-04 4.55D-04 1.22D-04 6.8 20328 d= 0,ls=0.0,diis 3 -128.9417558417 -1.06D-05 1.21D-04 2.12D-05 6.9 20329 d= 0,ls=0.0,diis 4 -128.9417570435 -1.20D-06 2.80D-05 4.84D-07 6.9 20330 d= 0,ls=0.0,diis 5 -128.9417570948 -5.12D-08 1.59D-07 1.82D-11 6.9 20331 20332 20333 Total DFT energy = -128.941757094751 20334 One electron energy = -182.580012798790 20335 Coulomb energy = 66.150147292957 20336 Exchange-Corr. energy = -12.511891588917 20337 Nuclear repulsion energy = 0.000000000000 20338 20339 Numeric. integr. density = 9.999999388129 20340 20341 Total iterative time = 0.1s 20342 20343 20344 20345 DFT Final Molecular Orbital Analysis 20346 ------------------------------------ 20347 20348 Vector 1 Occ=2.000000D+00 E=-3.277932D+01 20349 MO Center= -5.2D-18, -8.1D-18, 5.1D-19, r^2= 9.4D-03 20350 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20351 ----- ------------ --------------- ----- ------------ --------------- 20352 1 1.001097 1 Ne s 20353 20354 Vector 2 Occ=2.000000D+00 E=-1.977854D+00 20355 MO Center= 3.7D-17, 4.0D-17, -3.0D-17, r^2= 2.7D-01 20356 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20357 ----- ------------ --------------- ----- ------------ --------------- 20358 2 0.586703 1 Ne s 3 0.484425 1 Ne s 20359 1 -0.257100 1 Ne s 20360 20361 Vector 3 Occ=2.000000D+00 E=-8.863941D-01 20362 MO Center= -3.5D-17, -3.7D-17, 4.6D-17, r^2= 3.5D-01 20363 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20364 ----- ------------ --------------- ----- ------------ --------------- 20365 5 0.596535 1 Ne py 4 0.500769 1 Ne px 20366 8 0.243047 1 Ne py 6 -0.206809 1 Ne pz 20367 7 0.204029 1 Ne px 20368 20369 Vector 4 Occ=2.000000D+00 E=-8.863941D-01 20370 MO Center= -1.1D-18, 5.6D-17, -6.2D-18, r^2= 3.5D-01 20371 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20372 ----- ------------ --------------- ----- ------------ --------------- 20373 6 0.526164 1 Ne pz 5 0.489021 1 Ne py 20374 4 -0.365245 1 Ne px 9 0.214376 1 Ne pz 20375 8 0.199243 1 Ne py 20376 20377 Vector 5 Occ=2.000000D+00 E=-8.863941D-01 20378 MO Center= 3.9D-17, -7.9D-17, 1.7D-17, r^2= 3.5D-01 20379 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20380 ----- ------------ --------------- ----- ------------ --------------- 20381 6 0.574261 1 Ne pz 4 0.514995 1 Ne px 20382 5 -0.233233 1 Ne py 9 0.233972 1 Ne pz 20383 7 0.209825 1 Ne px 20384 20385 Vector 6 Occ=0.000000D+00 E= 1.020623D+00 20386 MO Center= -4.8D-17, 1.5D-16, 9.2D-18, r^2= 1.1D+00 20387 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20388 ----- ------------ --------------- ----- ------------ --------------- 20389 8 0.983802 1 Ne py 5 -0.718015 1 Ne py 20390 7 -0.429593 1 Ne px 4 0.313533 1 Ne px 20391 20392 Vector 7 Occ=0.000000D+00 E= 1.020623D+00 20393 MO Center= 5.4D-17, 3.9D-17, -2.0D-16, r^2= 1.1D+00 20394 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20395 ----- ------------ --------------- ----- ------------ --------------- 20396 9 1.002722 1 Ne pz 6 -0.731823 1 Ne pz 20397 7 -0.382390 1 Ne px 4 0.279083 1 Ne px 20398 20399 Vector 8 Occ=0.000000D+00 E= 1.020623D+00 20400 MO Center= -7.7D-17, -8.3D-17, 4.7D-17, r^2= 1.1D+00 20401 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20402 ----- ------------ --------------- ----- ------------ --------------- 20403 7 0.910010 1 Ne px 4 -0.664159 1 Ne px 20404 8 0.428728 1 Ne py 9 0.383360 1 Ne pz 20405 5 -0.312901 1 Ne py 6 -0.279791 1 Ne pz 20406 20407 Vector 9 Occ=0.000000D+00 E= 1.267461D+00 20408 MO Center= 7.1D-17, -1.0D-16, 2.4D-16, r^2= 9.5D-01 20409 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20410 ----- ------------ --------------- ----- ------------ --------------- 20411 3 2.699993 1 Ne s 2 -1.459631 1 Ne s 20412 10 -0.584730 1 Ne dxx 13 -0.584730 1 Ne dyy 20413 15 -0.584730 1 Ne dzz 20414 20415 Vector 10 Occ=0.000000D+00 E= 2.986048D+00 20416 MO Center= -9.5D-17, 5.1D-17, 6.8D-17, r^2= 4.1D-01 20417 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20418 ----- ------------ --------------- ----- ------------ --------------- 20419 14 1.474775 1 Ne dyz 13 0.483599 1 Ne dyy 20420 10 -0.340642 1 Ne dxx 11 0.290382 1 Ne dxy 20421 20422 Vector 11 Occ=0.000000D+00 E= 2.986048D+00 20423 MO Center= 3.2D-17, 1.2D-18, -4.9D-17, r^2= 4.1D-01 20424 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20425 ----- ------------ --------------- ----- ------------ --------------- 20426 13 0.821925 1 Ne dyy 14 -0.775071 1 Ne dyz 20427 10 -0.587080 1 Ne dxx 11 -0.415562 1 Ne dxy 20428 12 0.275355 1 Ne dxz 15 -0.234845 1 Ne dzz 20429 20430 Vector 12 Occ=0.000000D+00 E= 2.986048D+00 20431 MO Center= -4.8D-18, 5.8D-17, -5.2D-17, r^2= 4.1D-01 20432 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20433 ----- ------------ --------------- ----- ------------ --------------- 20434 12 1.293093 1 Ne dxz 11 -1.030433 1 Ne dxy 20435 14 0.389177 1 Ne dyz 13 -0.173384 1 Ne dyy 20436 10 0.164910 1 Ne dxx 20437 20438 Vector 13 Occ=0.000000D+00 E= 2.986048D+00 20439 MO Center= -3.1D-17, -1.3D-16, -1.2D-16, r^2= 4.1D-01 20440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20441 ----- ------------ --------------- ----- ------------ --------------- 20442 11 1.240962 1 Ne dxy 12 1.095454 1 Ne dxz 20443 14 -0.253118 1 Ne dyz 15 0.243483 1 Ne dzz 20444 10 -0.188957 1 Ne dxx 20445 20446 Vector 14 Occ=0.000000D+00 E= 2.986048D+00 20447 MO Center= 8.9D-17, 3.4D-17, -3.0D-17, r^2= 4.1D-01 20448 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20449 ----- ------------ --------------- ----- ------------ --------------- 20450 15 0.930084 1 Ne dzz 10 -0.690217 1 Ne dxx 20451 11 -0.375775 1 Ne dxy 13 -0.239866 1 Ne dyy 20452 12 -0.228109 1 Ne dxz 20453 20454 Vector 15 Occ=0.000000D+00 E= 5.274940D+00 20455 MO Center= -3.2D-18, 3.9D-18, -5.7D-18, r^2= 5.4D-01 20456 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20457 ----- ------------ --------------- ----- ------------ --------------- 20458 3 2.578942 1 Ne s 10 -1.400897 1 Ne dxx 20459 13 -1.400897 1 Ne dyy 15 -1.400897 1 Ne dzz 20460 1 -0.436686 1 Ne s 2 0.433678 1 Ne s 20461 20462 ----------------------- 20463 Performance information 20464 ----------------------- 20465 20466 Timer overhead = 5.00D-07 seconds/call 20467 20468 Nr. of calls CPU time (s) Wall time (s) GFlops 20469 --------------- ------------------- ------------------------------ ------------------- 20470Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 20471dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.26E-4 2.26E-4 4.53E-5 0.0 0.0 0.0 20472dft: gues 1 1 1 2.00E-2 2.17E-2 2.30E-2 2.36E-2 2.36E-2 2.36E-2 2.36E-2 0.0 0.0 0.0 20473dft: xc 5 5 5 7.60E-2 7.75E-2 8.00E-2 7.94E-2 7.94E-2 7.94E-2 1.59E-2 0.0 0.0 0.0 20474dft:xcrho 30 42 55 8.00E-3 9.00E-3 1.00E-2 1.07E-2 1.11E-2 1.17E-2 2.12E-4 0.0 0.0 0.0 20475dft:tabcd 30 42 55 8.00E-3 9.25E-3 1.10E-2 7.39E-3 7.68E-3 7.98E-3 1.45E-4 0.0 0.0 0.0 20476dft:ebf 30 42 55 5.00E-3 6.50E-3 9.00E-3 6.17E-3 6.40E-3 6.69E-3 1.22E-4 0.0 0.0 0.0 20477dft:excf 30 42 55 5.00E-3 8.25E-3 1.10E-2 9.11E-3 9.47E-3 9.93E-3 1.81E-4 0.0 0.0 0.0 20478dft:diag 6 6 6 0.0 0.0 0.0 2.91E-4 2.92E-4 2.93E-4 4.89E-5 0.0 0.0 0.0 20479dft:vcoul 5 5 5 0.0 0.0 0.0 3.41E-5 3.61E-5 3.81E-5 7.63E-6 0.0 0.0 0.0 20480dft:bld12 5 5 5 0.0 0.0 0.0 4.70E-4 4.71E-4 4.71E-4 9.42E-5 0.0 0.0 0.0 20481dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 1.68E-3 1.68E-3 1.68E-3 3.37E-4 0.0 0.0 0.0 20482dft:fockb 5 5 5 7.60E-2 7.75E-2 8.00E-2 7.98E-2 7.98E-2 7.98E-2 1.60E-2 0.0 0.0 0.0 20483dft:dgemm 41 41 41 0.0 0.0 0.0 9.83E-4 1.02E-3 1.04E-3 2.53E-5 0.0 0.0 0.0 20484dft:scfen 1 1 1 0.0 1.00E-3 2.00E-3 2.55E-3 2.55E-3 2.55E-3 2.55E-3 0.0 0.0 0.0 20485dft:scf 1 1 1 0.10 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 20486dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 20487 20488 The average no. of pstat calls per process was 2.49D+02 20489 with a timing overhead of 1.24D-04s 20490 20491 20492 Task times cpu: 0.1s wall: 0.1s 20493 20494 20495 NWChem Input Module 20496 ------------------- 20497 20498 20499 20500 NWChem DFT Module 20501 ----------------- 20502 20503 20504 20505 20506 Summary of "ao basis" -> "ao basis" (cartesian) 20507 ------------------------------------------------------------------------------ 20508 Tag Description Shells Functions and Types 20509 ---------------- ------------------------------ ------ --------------------- 20510 Ne user specified 6 15 3s2p1d 20511 20512 20513 Caching 1-el integrals 20514 20515 General Information 20516 ------------------- 20517 SCF calculation type: DFT 20518 Wavefunction type: closed shell. 20519 No. of atoms : 1 20520 No. of electrons : 10 20521 Alpha electrons : 5 20522 Beta electrons : 5 20523 Charge : 0 20524 Spin multiplicity: 1 20525 Use of symmetry is: off; symmetry adaption is: off 20526 Maximum number of iterations: 30 20527 AO basis - number of functions: 15 20528 number of shells: 6 20529 Convergence on energy requested: 1.00D-06 20530 Convergence on density requested: 1.00D-05 20531 Convergence on gradient requested: 5.00D-04 20532 20533 XC Information 20534 -------------- 20535 Slater Exchange Functional 1.000 local 20536 VWN V Correlation Functional 1.000 local 20537 20538 Grid Information 20539 ---------------- 20540 Grid used for XC integration: medium 20541 Radial quadrature: Mura-Knowles 20542 Angular quadrature: Lebedev. 20543 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 20544 --- ---------- --------- --------- --------- 20545 Ne 0.50 49 3.0 434 20546 Grid pruning is: on 20547 Number of quadrature shells: 49 20548 Spatial weights used: Erf1 20549 20550 Convergence Information 20551 ----------------------- 20552 Convergence aids based upon iterative change in 20553 total energy or number of iterations. 20554 Levelshifting, if invoked, occurs when the 20555 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 20556 DIIS, if invoked, will attempt to extrapolate 20557 using up to (NFOCK): 10 stored Fock matrices. 20558 20559 Damping( 0%) Levelshifting(0.5) DIIS 20560 --------------- ------------------- --------------- 20561 dE on: start ASAP start 20562 dE off: 2 iters 30 iters 30 iters 20563 20564 20565 Screening Tolerance Information 20566 ------------------------------- 20567 Density screening/tol_rho: 1.00D-10 20568 AO Gaussian exp screening on grid/accAOfunc: 14 20569 CD Gaussian exp screening on grid/accCDfunc: 20 20570 XC Gaussian exp screening on grid/accXCfunc: 20 20571 Schwarz screening/accCoul: 1.00D-08 20572 20573 ================================== 20574 === Current Density Functional === 20575 ================================== 20576 20577 0.20000000 Hartree-Fock Exchange 20578 1.00000000 ACM (AD Becke, J.Chem.Phys. 98, 5648 (1993) doi:10.1063/1.464913) 20579 20580 Superposition of Atomic Density Guess 20581 ------------------------------------- 20582 20583 Sum of atomic energies: -128.50462544 20584 20585 Non-variational initial energy 20586 ------------------------------ 20587 20588 Total energy = -128.504625 20589 1-e energy = -182.542959 20590 2-e energy = 54.038334 20591 HOMO = -0.852610 20592 LUMO = 1.078259 20593 20594 Time after variat. SCF: 6.9 20595 Time prior to 1st pass: 6.9 20596 20597 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 20598 Record size in doubles = 12289 No. of grid_pts per rec = 3070 20599 Max. records in memory = 3 Max. recs in file = 253312716 20600 20601 20602 Memory utilization after 1st SCF pass: 20603 Heap Space remaining (MW): 13.07 13069003 20604 Stack Space remaining (MW): 13.11 13107024 20605 20606 convergence iter energy DeltaE RMS-Dens Diis-err time 20607 ---------------- ----- ----------------- --------- --------- --------- ------ 20608 d= 0,ls=0.0,diis 1 -128.9086771416 -1.29D+02 4.47D-03 5.45D-02 7.0 20609 d= 0,ls=0.0,diis 2 -128.9092023240 -5.25D-04 2.18D-03 2.19D-03 7.0 20610 d= 0,ls=0.0,diis 3 -128.9092371147 -3.48D-05 1.03D-03 1.71D-03 7.0 20611 d= 0,ls=0.0,diis 4 -128.9093589672 -1.22D-04 2.94D-06 2.66D-09 7.0 20612 d= 0,ls=0.0,diis 5 -128.9093589674 -2.25D-10 2.12D-07 7.81D-11 7.0 20613 20614 20615 Total DFT energy = -128.909358967377 20616 One electron energy = -182.449137065758 20617 Coulomb energy = 65.989994157713 20618 Exchange-Corr. energy = -12.450216059332 20619 Nuclear repulsion energy = 0.000000000000 20620 20621 Numeric. integr. density = 9.999999385405 20622 20623 Total iterative time = 0.1s 20624 20625 20626 20627 DFT Final Molecular Orbital Analysis 20628 ------------------------------------ 20629 20630 Vector 1 Occ=2.000000D+00 E=-3.095071D+01 20631 MO Center= 7.3D-18, 5.5D-18, -2.4D-19, r^2= 9.5D-03 20632 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20633 ----- ------------ --------------- ----- ------------ --------------- 20634 1 0.999286 1 Ne s 20635 20636 Vector 2 Occ=2.000000D+00 E=-1.456275D+00 20637 MO Center= -2.1D-17, -1.0D-16, -7.6D-17, r^2= 2.7D-01 20638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20639 ----- ------------ --------------- ----- ------------ --------------- 20640 2 0.568960 1 Ne s 3 0.517328 1 Ne s 20641 1 -0.259000 1 Ne s 20642 20643 Vector 3 Occ=2.000000D+00 E=-5.681281D-01 20644 MO Center= -4.8D-17, 1.0D-17, 1.1D-16, r^2= 3.5D-01 20645 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20646 ----- ------------ --------------- ----- ------------ --------------- 20647 6 0.791976 1 Ne pz 9 0.323557 1 Ne pz 20648 20649 Vector 4 Occ=2.000000D+00 E=-5.681281D-01 20650 MO Center= 2.1D-17, -7.1D-18, -2.6D-17, r^2= 3.5D-01 20651 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20652 ----- ------------ --------------- ----- ------------ --------------- 20653 4 0.693596 1 Ne px 5 0.387085 1 Ne py 20654 7 0.283364 1 Ne px 8 0.158141 1 Ne py 20655 20656 Vector 5 Occ=2.000000D+00 E=-5.681281D-01 20657 MO Center= -7.0D-17, 8.0D-17, -9.5D-18, r^2= 3.5D-01 20658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20659 ----- ------------ --------------- ----- ------------ --------------- 20660 5 0.706136 1 Ne py 4 -0.382451 1 Ne px 20661 8 0.288488 1 Ne py 7 -0.156248 1 Ne px 20662 20663 Vector 6 Occ=0.000000D+00 E= 8.356308D-01 20664 MO Center= -2.0D-17, 1.5D-17, -2.9D-16, r^2= 1.1D+00 20665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20666 ----- ------------ --------------- ----- ------------ --------------- 20667 9 1.068561 1 Ne pz 6 -0.780541 1 Ne pz 20668 20669 Vector 7 Occ=0.000000D+00 E= 8.356308D-01 20670 MO Center= 5.2D-16, 5.3D-16, -2.5D-18, r^2= 1.1D+00 20671 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20672 ----- ------------ --------------- ----- ------------ --------------- 20673 8 0.765020 1 Ne py 7 0.753804 1 Ne px 20674 5 -0.558817 1 Ne py 4 -0.550624 1 Ne px 20675 20676 Vector 8 Occ=0.000000D+00 E= 8.356308D-01 20677 MO Center= 8.6D-16, -8.9D-16, -1.2D-16, r^2= 1.1D+00 20678 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20679 ----- ------------ --------------- ----- ------------ --------------- 20680 7 0.757811 1 Ne px 8 -0.756640 1 Ne py 20681 4 -0.553551 1 Ne px 5 0.552695 1 Ne py 20682 20683 Vector 9 Occ=0.000000D+00 E= 1.099113D+00 20684 MO Center= -1.4D-15, 2.9D-16, 4.6D-16, r^2= 9.3D-01 20685 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20686 ----- ------------ --------------- ----- ------------ --------------- 20687 3 2.625747 1 Ne s 2 -1.477447 1 Ne s 20688 10 -0.548097 1 Ne dxx 13 -0.548097 1 Ne dyy 20689 15 -0.548097 1 Ne dzz 20690 20691 Vector 10 Occ=0.000000D+00 E= 2.669695D+00 20692 MO Center= 7.0D-18, 5.3D-17, 5.6D-17, r^2= 4.1D-01 20693 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20694 ----- ------------ --------------- ----- ------------ --------------- 20695 14 -0.969196 1 Ne dyz 12 0.954448 1 Ne dxz 20696 13 -0.529277 1 Ne dyy 10 0.505319 1 Ne dxx 20697 11 -0.278523 1 Ne dxy 20698 20699 Vector 11 Occ=0.000000D+00 E= 2.669695D+00 20700 MO Center= -6.8D-17, -3.9D-17, -7.6D-18, r^2= 4.1D-01 20701 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20702 ----- ------------ --------------- ----- ------------ --------------- 20703 14 1.407984 1 Ne dyz 13 -0.497776 1 Ne dyy 20704 12 0.421949 1 Ne dxz 10 0.390656 1 Ne dxx 20705 20706 Vector 12 Occ=0.000000D+00 E= 2.669695D+00 20707 MO Center= -6.1D-17, 4.9D-17, 2.8D-17, r^2= 4.1D-01 20708 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20709 ----- ------------ --------------- ----- ------------ --------------- 20710 11 1.593210 1 Ne dxy 12 0.644137 1 Ne dxz 20711 20712 Vector 13 Occ=0.000000D+00 E= 2.669695D+00 20713 MO Center= 2.0D-17, 5.8D-17, 5.9D-18, r^2= 4.1D-01 20714 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20715 ----- ------------ --------------- ----- ------------ --------------- 20716 12 1.223096 1 Ne dxz 11 -0.576698 1 Ne dxy 20717 10 -0.530401 1 Ne dxx 13 0.523655 1 Ne dyy 20718 14 0.245530 1 Ne dyz 20719 20720 Vector 14 Occ=0.000000D+00 E= 2.669695D+00 20721 MO Center= 4.7D-17, -1.4D-17, 1.3D-16, r^2= 4.1D-01 20722 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20723 ----- ------------ --------------- ----- ------------ --------------- 20724 15 0.988666 1 Ne dzz 10 -0.557378 1 Ne dxx 20725 13 -0.431289 1 Ne dyy 11 0.188999 1 Ne dxy 20726 20727 Vector 15 Occ=0.000000D+00 E= 4.854274D+00 20728 MO Center= -3.7D-17, 8.9D-19, 3.8D-18, r^2= 5.6D-01 20729 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20730 ----- ------------ --------------- ----- ------------ --------------- 20731 3 2.648297 1 Ne s 10 -1.415684 1 Ne dxx 20732 13 -1.415684 1 Ne dyy 15 -1.415684 1 Ne dzz 20733 1 -0.439807 1 Ne s 2 0.395251 1 Ne s 20734 20735 ----------------------- 20736 Performance information 20737 ----------------------- 20738 20739 Timer overhead = 5.00D-07 seconds/call 20740 20741 Nr. of calls CPU time (s) Wall time (s) GFlops 20742 --------------- ------------------- ------------------------------ ------------------- 20743Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 20744dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.23E-4 2.24E-4 4.48E-5 0.0 0.0 0.0 20745dft: gues 1 1 1 2.20E-2 2.32E-2 2.40E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 20746dft: xc 5 5 5 6.90E-2 7.40E-2 7.70E-2 7.78E-2 7.78E-2 7.78E-2 1.56E-2 0.0 0.0 0.0 20747dft:xcrho 30 42 50 2.00E-3 5.25E-3 8.00E-3 4.92E-3 5.01E-3 5.22E-3 1.04E-4 0.0 0.0 0.0 20748dft:tabcd 30 42 50 9.99E-4 5.00E-3 1.10E-2 6.26E-3 6.40E-3 6.67E-3 1.33E-4 0.0 0.0 0.0 20749dft:ebf 30 42 50 4.00E-3 7.50E-3 1.30E-2 5.99E-3 6.31E-3 6.73E-3 1.35E-4 0.0 0.0 0.0 20750dft:excf 30 42 50 1.20E-2 1.52E-2 1.90E-2 1.55E-2 1.59E-2 1.66E-2 3.32E-4 0.0 0.0 0.0 20751dft:diag 6 6 6 0.0 0.0 0.0 2.90E-4 2.91E-4 2.92E-4 4.87E-5 0.0 0.0 0.0 20752dft:vcoul 5 5 5 0.0 0.0 0.0 3.79E-5 3.90E-5 4.01E-5 8.01E-6 0.0 0.0 0.0 20753dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 4.73E-4 4.74E-4 4.75E-4 9.50E-5 0.0 0.0 0.0 20754dft:diis 5 5 5 4.00E-3 4.00E-3 4.00E-3 1.70E-3 1.70E-3 1.70E-3 3.39E-4 0.0 0.0 0.0 20755dft:fockb 5 5 5 6.90E-2 7.40E-2 7.70E-2 7.83E-2 7.83E-2 7.83E-2 1.57E-2 0.0 0.0 0.0 20756dft:dgemm 41 41 41 3.00E-3 3.50E-3 4.00E-3 1.02E-3 1.06E-3 1.07E-3 2.61E-5 0.0 0.0 0.0 20757dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 2.37E-3 2.37E-3 2.37E-3 2.37E-3 0.0 0.0 0.0 20758dft:scf 1 1 1 9.80E-2 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 20759dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 20760 20761 The average no. of pstat calls per process was 2.49D+02 20762 with a timing overhead of 1.24D-04s 20763 20764 20765 Task times cpu: 0.1s wall: 0.1s 20766 20767 20768 NWChem Input Module 20769 ------------------- 20770 20771 20772 20773 NWChem DFT Module 20774 ----------------- 20775 20776 20777 20778 20779 Summary of "ao basis" -> "ao basis" (cartesian) 20780 ------------------------------------------------------------------------------ 20781 Tag Description Shells Functions and Types 20782 ---------------- ------------------------------ ------ --------------------- 20783 Ne user specified 6 15 3s2p1d 20784 20785 20786 Caching 1-el integrals 20787 20788 General Information 20789 ------------------- 20790 SCF calculation type: DFT 20791 Wavefunction type: closed shell. 20792 No. of atoms : 1 20793 No. of electrons : 10 20794 Alpha electrons : 5 20795 Beta electrons : 5 20796 Charge : 0 20797 Spin multiplicity: 1 20798 Use of symmetry is: off; symmetry adaption is: off 20799 Maximum number of iterations: 30 20800 AO basis - number of functions: 15 20801 number of shells: 6 20802 Convergence on energy requested: 1.00D-06 20803 Convergence on density requested: 1.00D-05 20804 Convergence on gradient requested: 5.00D-04 20805 20806 XC Information 20807 -------------- 20808 Slater Exchange Functional 1.000 local 20809 VWN V Correlation Functional 1.000 local 20810 20811 Grid Information 20812 ---------------- 20813 Grid used for XC integration: medium 20814 Radial quadrature: Mura-Knowles 20815 Angular quadrature: Lebedev. 20816 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 20817 --- ---------- --------- --------- --------- 20818 Ne 0.50 49 3.0 434 20819 Grid pruning is: on 20820 Number of quadrature shells: 49 20821 Spatial weights used: Erf1 20822 20823 Convergence Information 20824 ----------------------- 20825 Convergence aids based upon iterative change in 20826 total energy or number of iterations. 20827 Levelshifting, if invoked, occurs when the 20828 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 20829 DIIS, if invoked, will attempt to extrapolate 20830 using up to (NFOCK): 10 stored Fock matrices. 20831 20832 Damping( 0%) Levelshifting(0.5) DIIS 20833 --------------- ------------------- --------------- 20834 dE on: start ASAP start 20835 dE off: 2 iters 30 iters 30 iters 20836 20837 20838 Screening Tolerance Information 20839 ------------------------------- 20840 Density screening/tol_rho: 1.00D-10 20841 AO Gaussian exp screening on grid/accAOfunc: 14 20842 CD Gaussian exp screening on grid/accCDfunc: 20 20843 XC Gaussian exp screening on grid/accXCfunc: 20 20844 Schwarz screening/accCoul: 1.00D-08 20845 20846 ================================== 20847 === Current Density Functional === 20848 ================================== 20849 20850 0.28000000 Hartree-Fock Exchange 20851 1.00000000 B1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) 20852 20853 Superposition of Atomic Density Guess 20854 ------------------------------------- 20855 20856 Sum of atomic energies: -128.50462544 20857 20858 Non-variational initial energy 20859 ------------------------------ 20860 20861 Total energy = -128.504625 20862 1-e energy = -182.542959 20863 2-e energy = 54.038334 20864 HOMO = -0.852610 20865 LUMO = 1.078259 20866 20867 Time after variat. SCF: 7.1 20868 Time prior to 1st pass: 7.1 20869 20870 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 20871 Record size in doubles = 12289 No. of grid_pts per rec = 3070 20872 Max. records in memory = 3 Max. recs in file = 253312716 20873 20874 20875 Memory utilization after 1st SCF pass: 20876 Heap Space remaining (MW): 13.07 13069003 20877 Stack Space remaining (MW): 13.11 13107024 20878 20879 convergence iter energy DeltaE RMS-Dens Diis-err time 20880 ---------------- ----- ----------------- --------- --------- --------- ------ 20881 d= 0,ls=0.0,diis 1 -128.9298523735 -1.29D+02 3.84D-03 3.22D-02 7.1 20882 d= 0,ls=0.0,diis 2 -128.9302389524 -3.87D-04 1.25D-03 7.04D-04 7.1 20883 d= 0,ls=0.0,diis 3 -128.9302485513 -9.60D-06 6.00D-04 5.79D-04 7.1 20884 d= 0,ls=0.0,diis 4 -128.9302897051 -4.12D-05 3.65D-06 3.81D-09 7.1 20885 d= 0,ls=0.0,diis 5 -128.9302897055 -3.58D-10 2.93D-07 1.51D-10 7.1 20886 20887 20888 Total DFT energy = -128.930289705495 20889 One electron energy = -182.489980892635 20890 Coulomb energy = 66.038145896129 20891 Exchange-Corr. energy = -12.478454708989 20892 Nuclear repulsion energy = 0.000000000000 20893 20894 Numeric. integr. density = 9.999999388549 20895 20896 Total iterative time = 0.1s 20897 20898 20899 20900 DFT Final Molecular Orbital Analysis 20901 ------------------------------------ 20902 20903 Vector 1 Occ=2.000000D+00 E=-3.113754D+01 20904 MO Center= -2.1D-18, 2.1D-18, 1.5D-18, r^2= 9.5D-03 20905 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20906 ----- ------------ --------------- ----- ------------ --------------- 20907 1 0.999600 1 Ne s 20908 20909 Vector 2 Occ=2.000000D+00 E=-1.493926D+00 20910 MO Center= 1.4D-16, -4.7D-17, 1.9D-17, r^2= 2.7D-01 20911 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20912 ----- ------------ --------------- ----- ------------ --------------- 20913 2 0.570682 1 Ne s 3 0.516037 1 Ne s 20914 1 -0.258823 1 Ne s 20915 20916 Vector 3 Occ=2.000000D+00 E=-5.910254D-01 20917 MO Center= -4.8D-17, 6.1D-17, -4.1D-17, r^2= 3.5D-01 20918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20919 ----- ------------ --------------- ----- ------------ --------------- 20920 6 0.606483 1 Ne pz 5 -0.385999 1 Ne py 20921 4 0.364357 1 Ne px 9 0.246951 1 Ne pz 20922 8 -0.157174 1 Ne py 20923 20924 Vector 4 Occ=2.000000D+00 E=-5.910254D-01 20925 MO Center= -4.5D-17, 8.4D-17, 9.7D-17, r^2= 3.5D-01 20926 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20927 ----- ------------ --------------- ----- ------------ --------------- 20928 6 0.530514 1 Ne pz 4 -0.435409 1 Ne px 20929 5 0.422547 1 Ne py 9 0.216018 1 Ne pz 20930 7 -0.177293 1 Ne px 8 0.172055 1 Ne py 20931 20932 Vector 5 Occ=2.000000D+00 E=-5.910254D-01 20933 MO Center= -8.6D-17, -2.8D-17, -4.9D-17, r^2= 3.5D-01 20934 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20935 ----- ------------ --------------- ----- ------------ --------------- 20936 4 0.572045 1 Ne px 5 0.567478 1 Ne py 20937 7 0.232929 1 Ne px 8 0.231069 1 Ne py 20938 20939 Vector 6 Occ=0.000000D+00 E= 8.580864D-01 20940 MO Center= -5.3D-17, -1.6D-16, -2.0D-16, r^2= 1.1D+00 20941 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20942 ----- ------------ --------------- ----- ------------ --------------- 20943 9 0.823369 1 Ne pz 8 0.668853 1 Ne py 20944 6 -0.600812 1 Ne pz 5 -0.488062 1 Ne py 20945 7 0.183549 1 Ne px 20946 20947 Vector 7 Occ=0.000000D+00 E= 8.580864D-01 20948 MO Center= 5.3D-16, 3.3D-16, -3.9D-16, r^2= 1.1D+00 20949 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20950 ----- ------------ --------------- ----- ------------ --------------- 20951 7 0.787820 1 Ne px 4 -0.574872 1 Ne px 20952 9 -0.560367 1 Ne pz 8 0.473625 1 Ne py 20953 6 0.408899 1 Ne pz 5 -0.345604 1 Ne py 20954 20955 Vector 8 Occ=0.000000D+00 E= 8.580864D-01 20956 MO Center= 2.4D-16, -2.5D-16, 9.9D-17, r^2= 1.1D+00 20957 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20958 ----- ------------ --------------- ----- ------------ --------------- 20959 7 0.710381 1 Ne px 8 -0.698074 1 Ne py 20960 4 -0.518365 1 Ne px 5 0.509384 1 Ne py 20961 9 0.408710 1 Ne pz 6 -0.298235 1 Ne pz 20962 20963 Vector 9 Occ=0.000000D+00 E= 1.122254D+00 20964 MO Center= -6.0D-16, 4.6D-17, 5.2D-16, r^2= 9.3D-01 20965 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20966 ----- ------------ --------------- ----- ------------ --------------- 20967 3 2.631373 1 Ne s 2 -1.476102 1 Ne s 20968 10 -0.550818 1 Ne dxx 13 -0.550818 1 Ne dyy 20969 15 -0.550818 1 Ne dzz 20970 20971 Vector 10 Occ=0.000000D+00 E= 2.704524D+00 20972 MO Center= -3.2D-17, 1.2D-16, 1.3D-16, r^2= 4.1D-01 20973 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20974 ----- ------------ --------------- ----- ------------ --------------- 20975 14 1.256235 1 Ne dyz 10 -0.622868 1 Ne dxx 20976 13 0.524193 1 Ne dyy 12 0.273035 1 Ne dxz 20977 20978 Vector 11 Occ=0.000000D+00 E= 2.704524D+00 20979 MO Center= -1.9D-16, 1.1D-16, -4.3D-17, r^2= 4.1D-01 20980 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20981 ----- ------------ --------------- ----- ------------ --------------- 20982 14 0.987699 1 Ne dyz 11 0.932883 1 Ne dxy 20983 12 -0.557839 1 Ne dxz 13 -0.472792 1 Ne dyy 20984 10 0.444001 1 Ne dxx 20985 20986 Vector 12 Occ=0.000000D+00 E= 2.704524D+00 20987 MO Center= -6.4D-17, -1.2D-16, 8.4D-17, r^2= 4.1D-01 20988 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20989 ----- ------------ --------------- ----- ------------ --------------- 20990 12 1.053988 1 Ne dxz 11 -0.862153 1 Ne dxy 20991 14 0.566904 1 Ne dyz 10 0.454628 1 Ne dxx 20992 13 -0.453345 1 Ne dyy 20993 20994 Vector 13 Occ=0.000000D+00 E= 2.704524D+00 20995 MO Center= 1.3D-16, 7.2D-19, -6.1D-18, r^2= 4.1D-01 20996 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20997 ----- ------------ --------------- ----- ------------ --------------- 20998 12 1.222063 1 Ne dxz 11 1.173625 1 Ne dxy 20999 14 -0.304041 1 Ne dyz 21000 21001 Vector 14 Occ=0.000000D+00 E= 2.704524D+00 21002 MO Center= -1.9D-17, 8.7D-17, 2.8D-17, r^2= 4.1D-01 21003 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21004 ----- ------------ --------------- ----- ------------ --------------- 21005 15 0.990747 1 Ne dzz 13 -0.534631 1 Ne dyy 21006 10 -0.456116 1 Ne dxx 14 -0.180281 1 Ne dyz 21007 21008 Vector 15 Occ=0.000000D+00 E= 4.891506D+00 21009 MO Center= 2.4D-17, -1.5D-17, 3.3D-17, r^2= 5.6D-01 21010 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21011 ----- ------------ --------------- ----- ------------ --------------- 21012 3 2.642958 1 Ne s 10 -1.414626 1 Ne dxx 21013 13 -1.414626 1 Ne dyy 15 -1.414626 1 Ne dzz 21014 1 -0.439210 1 Ne s 2 0.397796 1 Ne s 21015 21016 ----------------------- 21017 Performance information 21018 ----------------------- 21019 21020 Timer overhead = 3.00D-07 seconds/call 21021 21022 Nr. of calls CPU time (s) Wall time (s) GFlops 21023 --------------- ------------------- ------------------------------ ------------------- 21024Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 21025dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.24E-4 2.25E-4 4.50E-5 0.0 0.0 0.0 21026dft: gues 1 1 1 2.20E-2 2.25E-2 2.30E-2 2.34E-2 2.34E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 21027dft: xc 5 5 5 7.60E-2 7.90E-2 8.10E-2 8.14E-2 8.14E-2 8.14E-2 1.63E-2 0.0 0.0 0.0 21028dft:xcrho 30 42 50 1.10E-2 1.15E-2 1.20E-2 1.09E-2 1.11E-2 1.16E-2 2.32E-4 0.0 0.0 0.0 21029dft:tabcd 30 42 50 6.00E-3 7.75E-3 1.00E-2 7.61E-3 7.72E-3 8.04E-3 1.61E-4 0.0 0.0 0.0 21030dft:ebf 30 42 50 4.00E-3 5.50E-3 7.00E-3 6.14E-3 6.38E-3 6.83E-3 1.37E-4 0.0 0.0 0.0 21031dft:excf 30 42 50 1.10E-2 1.20E-2 1.30E-2 1.14E-2 1.17E-2 1.22E-2 2.44E-4 0.0 0.0 0.0 21032dft:diag 6 6 6 0.0 0.0 0.0 2.91E-4 2.93E-4 2.95E-4 4.91E-5 0.0 0.0 0.0 21033dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.73E-5 3.81E-5 7.63E-6 0.0 0.0 0.0 21034dft:bld12 5 5 5 0.0 0.0 0.0 4.72E-4 4.72E-4 4.72E-4 9.43E-5 0.0 0.0 0.0 21035dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.68E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 21036dft:fockb 5 5 5 7.60E-2 7.90E-2 8.10E-2 8.18E-2 8.18E-2 8.18E-2 1.64E-2 0.0 0.0 0.0 21037dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.00E-3 1.04E-3 1.05E-3 2.56E-5 0.0 0.0 0.0 21038dft:scfen 1 1 1 1.00E-3 2.50E-3 3.00E-3 2.52E-3 2.52E-3 2.52E-3 2.52E-3 0.0 0.0 0.0 21039dft:scf 1 1 1 0.11 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 21040dft:total 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 21041 21042 The average no. of pstat calls per process was 2.49D+02 21043 with a timing overhead of 7.47D-05s 21044 21045 21046 Task times cpu: 0.1s wall: 0.1s 21047 21048 21049 NWChem Input Module 21050 ------------------- 21051 21052 21053 21054 NWChem DFT Module 21055 ----------------- 21056 21057 21058 21059 21060 Summary of "ao basis" -> "ao basis" (cartesian) 21061 ------------------------------------------------------------------------------ 21062 Tag Description Shells Functions and Types 21063 ---------------- ------------------------------ ------ --------------------- 21064 Ne user specified 6 15 3s2p1d 21065 21066 21067 Caching 1-el integrals 21068 21069 General Information 21070 ------------------- 21071 SCF calculation type: DFT 21072 Wavefunction type: closed shell. 21073 No. of atoms : 1 21074 No. of electrons : 10 21075 Alpha electrons : 5 21076 Beta electrons : 5 21077 Charge : 0 21078 Spin multiplicity: 1 21079 Use of symmetry is: off; symmetry adaption is: off 21080 Maximum number of iterations: 30 21081 AO basis - number of functions: 15 21082 number of shells: 6 21083 Convergence on energy requested: 1.00D-06 21084 Convergence on density requested: 1.00D-05 21085 Convergence on gradient requested: 5.00D-04 21086 21087 XC Information 21088 -------------- 21089 Slater Exchange Functional 1.000 local 21090 VWN V Correlation Functional 1.000 local 21091 21092 Grid Information 21093 ---------------- 21094 Grid used for XC integration: medium 21095 Radial quadrature: Mura-Knowles 21096 Angular quadrature: Lebedev. 21097 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 21098 --- ---------- --------- --------- --------- 21099 Ne 0.50 49 3.0 434 21100 Grid pruning is: on 21101 Number of quadrature shells: 49 21102 Spatial weights used: Erf1 21103 21104 Convergence Information 21105 ----------------------- 21106 Convergence aids based upon iterative change in 21107 total energy or number of iterations. 21108 Levelshifting, if invoked, occurs when the 21109 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 21110 DIIS, if invoked, will attempt to extrapolate 21111 using up to (NFOCK): 10 stored Fock matrices. 21112 21113 Damping( 0%) Levelshifting(0.5) DIIS 21114 --------------- ------------------- --------------- 21115 dE on: start ASAP start 21116 dE off: 2 iters 30 iters 30 iters 21117 21118 21119 Screening Tolerance Information 21120 ------------------------------- 21121 Density screening/tol_rho: 1.00D-10 21122 AO Gaussian exp screening on grid/accAOfunc: 14 21123 CD Gaussian exp screening on grid/accCDfunc: 20 21124 XC Gaussian exp screening on grid/accXCfunc: 20 21125 Schwarz screening/accCoul: 1.00D-08 21126 21127 ================================== 21128 === Current Density Functional === 21129 ================================== 21130 21131 0.53000000 Hartree-Fock Exchange 21132 0.27000000 Moller-Plesset 2nd Order Correlation 21133 1.00000000 B2PLYP (S Grimme, J.Chem.Phys. 124, 034108 (2006) doi:10.1063/1.2148954) 21134 21135 Superposition of Atomic Density Guess 21136 ------------------------------------- 21137 21138 Sum of atomic energies: -128.50462544 21139 21140 Non-variational initial energy 21141 ------------------------------ 21142 21143 Total energy = -128.504625 21144 1-e energy = -182.542959 21145 2-e energy = 54.038334 21146 HOMO = -0.852610 21147 LUMO = 1.078259 21148 21149 Time after variat. SCF: 7.2 21150 Time prior to 1st pass: 7.2 21151 21152 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 21153 Record size in doubles = 12289 No. of grid_pts per rec = 3070 21154 Max. records in memory = 3 Max. recs in file = 253312716 21155 21156 21157 Memory utilization after 1st SCF pass: 21158 Heap Space remaining (MW): 13.07 13069003 21159 Stack Space remaining (MW): 13.11 13107024 21160 21161 convergence iter energy DeltaE RMS-Dens Diis-err time 21162 ---------------- ----- ----------------- --------- --------- --------- ------ 21163 d= 0,ls=0.0,diis 1 -128.8090855702 -1.29D+02 2.69D-03 1.69D-02 7.2 21164 d= 0,ls=0.0,diis 2 -128.8092891916 -2.04D-04 9.73D-04 5.65D-04 7.2 21165 d= 0,ls=0.0,diis 3 -128.8093110509 -2.19D-05 4.02D-04 2.62D-04 7.2 21166 d= 0,ls=0.0,diis 4 -128.8093294674 -1.84D-05 5.33D-06 7.19D-09 7.2 21167 d= 0,ls=0.0,diis 5 -128.8093294681 -7.90D-10 3.70D-07 2.48D-10 7.2 21168 21169 21170 Total DFT energy = -128.809329468146 21171 One electron energy = -182.484005161176 21172 Coulomb energy = 66.032450455823 21173 Exchange-Corr. energy = -12.357774762793 21174 Nuclear repulsion energy = 0.000000000000 21175 21176 Numeric. integr. density = 9.999999386313 21177 21178 Total iterative time = 0.1s 21179 21180 21181 21182 DFT Final Molecular Orbital Analysis 21183 ------------------------------------ 21184 21185 Vector 1 Occ=2.000000D+00 E=-3.171344D+01 21186 MO Center= 5.1D-18, 7.3D-18, 2.5D-18, r^2= 9.5D-03 21187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21188 ----- ------------ --------------- ----- ------------ --------------- 21189 1 0.999786 1 Ne s 21190 21191 Vector 2 Occ=2.000000D+00 E=-1.651780D+00 21192 MO Center= 8.3D-17, -1.5D-16, -7.5D-18, r^2= 2.7D-01 21193 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21194 ----- ------------ --------------- ----- ------------ --------------- 21195 2 0.573225 1 Ne s 3 0.509417 1 Ne s 21196 1 -0.258596 1 Ne s 21197 21198 Vector 3 Occ=2.000000D+00 E=-6.867976D-01 21199 MO Center= 1.1D-18, 2.7D-17, -1.8D-17, r^2= 3.5D-01 21200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21201 ----- ------------ --------------- ----- ------------ --------------- 21202 6 0.772432 1 Ne pz 9 0.315282 1 Ne pz 21203 4 -0.214320 1 Ne px 21204 21205 Vector 4 Occ=2.000000D+00 E=-6.867976D-01 21206 MO Center= -5.0D-17, 6.9D-17, -3.6D-17, r^2= 3.5D-01 21207 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21208 ----- ------------ --------------- ----- ------------ --------------- 21209 4 0.776414 1 Ne px 7 0.316907 1 Ne px 21210 6 0.212107 1 Ne pz 21211 21212 Vector 5 Occ=2.000000D+00 E=-6.867976D-01 21213 MO Center= -2.6D-17, 7.7D-17, -1.1D-17, r^2= 3.5D-01 21214 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21215 ----- ------------ --------------- ----- ------------ --------------- 21216 5 0.800960 1 Ne py 8 0.326926 1 Ne py 21217 21218 Vector 6 Occ=0.000000D+00 E= 9.262832D-01 21219 MO Center= -2.2D-17, 2.5D-17, 5.2D-17, r^2= 1.1D+00 21220 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21221 ----- ------------ --------------- ----- ------------ --------------- 21222 8 0.939053 1 Ne py 5 -0.685743 1 Ne py 21223 7 -0.376934 1 Ne px 9 0.367002 1 Ne pz 21224 4 0.275256 1 Ne px 6 -0.268003 1 Ne pz 21225 21226 Vector 7 Occ=0.000000D+00 E= 9.262832D-01 21227 MO Center= 9.2D-17, 6.5D-17, 5.4D-17, r^2= 1.1D+00 21228 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21229 ----- ------------ --------------- ----- ------------ --------------- 21230 7 0.864640 1 Ne px 4 -0.631403 1 Ne px 21231 9 0.633306 1 Ne pz 6 -0.462472 1 Ne pz 21232 21233 Vector 8 Occ=0.000000D+00 E= 9.262832D-01 21234 MO Center= -8.5D-18, -7.7D-17, 6.1D-17, r^2= 1.1D+00 21235 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21236 ----- ------------ --------------- ----- ------------ --------------- 21237 9 0.789192 1 Ne pz 6 -0.576307 1 Ne pz 21238 7 -0.518564 1 Ne px 8 -0.516584 1 Ne py 21239 4 0.378681 1 Ne px 5 0.377235 1 Ne py 21240 21241 Vector 9 Occ=0.000000D+00 E= 1.191774D+00 21242 MO Center= -1.5D-16, 7.6D-17, -3.1D-16, r^2= 9.3D-01 21243 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21244 ----- ------------ --------------- ----- ------------ --------------- 21245 3 2.652509 1 Ne s 2 -1.471929 1 Ne s 21246 10 -0.561626 1 Ne dxx 13 -0.561626 1 Ne dyy 21247 15 -0.561626 1 Ne dzz 21248 21249 Vector 10 Occ=0.000000D+00 E= 2.820242D+00 21250 MO Center= -1.3D-17, 1.2D-16, -1.0D-16, r^2= 4.1D-01 21251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21252 ----- ------------ --------------- ----- ------------ --------------- 21253 14 1.606722 1 Ne dyz 11 0.443333 1 Ne dxy 21254 13 -0.250728 1 Ne dyy 10 0.174215 1 Ne dxx 21255 12 0.154148 1 Ne dxz 21256 21257 Vector 11 Occ=0.000000D+00 E= 2.820242D+00 21258 MO Center= 5.7D-17, -2.3D-17, -2.9D-17, r^2= 4.1D-01 21259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21260 ----- ------------ --------------- ----- ------------ --------------- 21261 10 0.802072 1 Ne dxx 13 -0.791587 1 Ne dyy 21262 12 -0.557047 1 Ne dxz 14 -0.382476 1 Ne dyz 21263 21264 Vector 12 Occ=0.000000D+00 E= 2.820242D+00 21265 MO Center= -4.2D-17, -6.5D-17, 4.6D-17, r^2= 4.1D-01 21266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21267 ----- ------------ --------------- ----- ------------ --------------- 21268 11 1.360157 1 Ne dxy 12 -0.963690 1 Ne dxz 21269 13 0.247266 1 Ne dyy 10 -0.178696 1 Ne dxx 21270 14 -0.160390 1 Ne dyz 21271 21272 Vector 13 Occ=0.000000D+00 E= 2.820242D+00 21273 MO Center= 1.6D-16, -4.7D-17, -5.4D-17, r^2= 4.1D-01 21274 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21275 ----- ------------ --------------- ----- ------------ --------------- 21276 12 1.317226 1 Ne dxz 11 0.962126 1 Ne dxy 21277 14 -0.460593 1 Ne dyz 10 0.205754 1 Ne dxx 21278 21279 Vector 14 Occ=0.000000D+00 E= 2.820242D+00 21280 MO Center= 1.3D-18, 3.4D-18, 4.9D-17, r^2= 4.1D-01 21281 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21282 ----- ------------ --------------- ----- ------------ --------------- 21283 15 0.989772 1 Ne dzz 10 -0.502059 1 Ne dxx 21284 13 -0.487713 1 Ne dyy 14 -0.185167 1 Ne dyz 21285 11 0.156240 1 Ne dxy 21286 21287 Vector 15 Occ=0.000000D+00 E= 5.051740D+00 21288 MO Center= 4.7D-17, -3.9D-17, -5.8D-19, r^2= 5.5D-01 21289 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21290 ----- ------------ --------------- ----- ------------ --------------- 21291 3 2.623037 1 Ne s 10 -1.410362 1 Ne dxx 21292 13 -1.410362 1 Ne dyy 15 -1.410362 1 Ne dzz 21293 1 -0.438939 1 Ne s 2 0.409438 1 Ne s 21294 21295 ----------------------- 21296 Performance information 21297 ----------------------- 21298 21299 Timer overhead = 6.00D-07 seconds/call 21300 21301 Nr. of calls CPU time (s) Wall time (s) GFlops 21302 --------------- ------------------- ------------------------------ ------------------- 21303Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 21304dft: 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 21305dft: gues 1 1 1 2.20E-2 2.27E-2 2.30E-2 2.33E-2 2.33E-2 2.33E-2 2.33E-2 0.0 0.0 0.0 21306dft: xc 5 5 5 6.40E-2 6.62E-2 6.80E-2 6.96E-2 6.96E-2 6.96E-2 1.39E-2 0.0 0.0 0.0 21307dft:xcrho 35 42 50 3.00E-3 4.25E-3 5.00E-3 4.88E-3 5.02E-3 5.20E-3 1.04E-4 0.0 0.0 0.0 21308dft:tabcd 35 42 50 4.00E-3 5.75E-3 7.00E-3 6.20E-3 6.39E-3 6.65E-3 1.33E-4 0.0 0.0 0.0 21309dft:ebf 35 42 50 4.00E-3 5.50E-3 8.00E-3 5.90E-3 6.31E-3 7.10E-3 1.42E-4 0.0 0.0 0.0 21310dft:excf 35 42 50 8.00E-3 9.25E-3 1.20E-2 7.23E-3 7.43E-3 7.72E-3 1.54E-4 0.0 0.0 0.0 21311dft:diag 6 6 6 0.0 0.0 0.0 2.94E-4 2.95E-4 2.96E-4 4.94E-5 0.0 0.0 0.0 21312dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.58E-5 3.70E-5 7.39E-6 0.0 0.0 0.0 21313dft:bld12 5 5 5 0.0 0.0 0.0 4.67E-4 4.67E-4 4.67E-4 9.35E-5 0.0 0.0 0.0 21314dft:diis 5 5 5 9.99E-4 9.99E-4 1.00E-3 1.69E-3 1.69E-3 1.69E-3 3.38E-4 0.0 0.0 0.0 21315dft:fockb 5 5 5 6.50E-2 6.72E-2 6.90E-2 7.01E-2 7.01E-2 7.01E-2 1.40E-2 0.0 0.0 0.0 21316dft:dgemm 41 41 41 0.0 5.00E-4 1.00E-3 9.90E-4 1.03E-3 1.05E-3 2.55E-5 0.0 0.0 0.0 21317dft:scfen 1 1 1 0.0 1.00E-3 2.00E-3 2.42E-3 2.42E-3 2.42E-3 2.42E-3 0.0 0.0 0.0 21318dft:scf 1 1 1 9.30E-2 9.52E-2 9.80E-2 1.00E-1 1.00E-1 1.00E-1 1.00E-1 0.0 0.0 0.0 21319dft:total 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 21320 21321 The average no. of pstat calls per process was 2.49D+02 21322 with a timing overhead of 1.49D-04s 21323 21324 21325 Task times cpu: 0.1s wall: 0.1s 21326 21327 21328 NWChem Input Module 21329 ------------------- 21330 21331 21332 21333 NWChem DFT Module 21334 ----------------- 21335 21336 21337 21338 21339 Summary of "ao basis" -> "ao basis" (cartesian) 21340 ------------------------------------------------------------------------------ 21341 Tag Description Shells Functions and Types 21342 ---------------- ------------------------------ ------ --------------------- 21343 Ne user specified 6 15 3s2p1d 21344 21345 21346 Caching 1-el integrals 21347 21348 General Information 21349 ------------------- 21350 SCF calculation type: DFT 21351 Wavefunction type: closed shell. 21352 No. of atoms : 1 21353 No. of electrons : 10 21354 Alpha electrons : 5 21355 Beta electrons : 5 21356 Charge : 0 21357 Spin multiplicity: 1 21358 Use of symmetry is: off; symmetry adaption is: off 21359 Maximum number of iterations: 30 21360 AO basis - number of functions: 15 21361 number of shells: 6 21362 Convergence on energy requested: 1.00D-06 21363 Convergence on density requested: 1.00D-05 21364 Convergence on gradient requested: 5.00D-04 21365 21366 XC Information 21367 -------------- 21368 Slater Exchange Functional 1.000 local 21369 VWN V Correlation Functional 1.000 local 21370 21371 Grid Information 21372 ---------------- 21373 Grid used for XC integration: medium 21374 Radial quadrature: Mura-Knowles 21375 Angular quadrature: Lebedev. 21376 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 21377 --- ---------- --------- --------- --------- 21378 Ne 0.50 49 3.0 434 21379 Grid pruning is: on 21380 Number of quadrature shells: 49 21381 Spatial weights used: Erf1 21382 21383 Convergence Information 21384 ----------------------- 21385 Convergence aids based upon iterative change in 21386 total energy or number of iterations. 21387 Levelshifting, if invoked, occurs when the 21388 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 21389 DIIS, if invoked, will attempt to extrapolate 21390 using up to (NFOCK): 10 stored Fock matrices. 21391 21392 Damping( 0%) Levelshifting(0.5) DIIS 21393 --------------- ------------------- --------------- 21394 dE on: start ASAP start 21395 dE off: 2 iters 30 iters 30 iters 21396 21397 21398 Screening Tolerance Information 21399 ------------------------------- 21400 Density screening/tol_rho: 1.00D-10 21401 AO Gaussian exp screening on grid/accAOfunc: 14 21402 CD Gaussian exp screening on grid/accCDfunc: 20 21403 XC Gaussian exp screening on grid/accXCfunc: 20 21404 Schwarz screening/accCoul: 1.00D-08 21405 21406 ================================== 21407 === Current Density Functional === 21408 ================================== 21409 21410 0.20000000 Hartree-Fock Exchange 21411 1.00000000 B3LYP (PJ Stephens, FJ Devlin, CF Chabalowski, MJ Frisch, J.Phys.Chem. 98, 11623 (1994) doi:10.1021/j100096a001) 21412 21413 Superposition of Atomic Density Guess 21414 ------------------------------------- 21415 21416 Sum of atomic energies: -128.50462544 21417 21418 Non-variational initial energy 21419 ------------------------------ 21420 21421 Total energy = -128.504625 21422 1-e energy = -182.542959 21423 2-e energy = 54.038334 21424 HOMO = -0.852610 21425 LUMO = 1.078259 21426 21427 Time after variat. SCF: 7.3 21428 Time prior to 1st pass: 7.3 21429 21430 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 21431 Record size in doubles = 12289 No. of grid_pts per rec = 3070 21432 Max. records in memory = 3 Max. recs in file = 253312716 21433 21434 21435 Memory utilization after 1st SCF pass: 21436 Heap Space remaining (MW): 13.07 13069003 21437 Stack Space remaining (MW): 13.11 13107024 21438 21439 convergence iter energy DeltaE RMS-Dens Diis-err time 21440 ---------------- ----- ----------------- --------- --------- --------- ------ 21441 d= 0,ls=0.0,diis 1 -128.9476256501 -1.29D+02 5.67D-03 5.90D-02 7.3 21442 d= 0,ls=0.0,diis 2 -128.9482232385 -5.98D-04 2.86D-03 3.94D-03 7.3 21443 d= 0,ls=0.0,diis 3 -128.9483025778 -7.93D-05 1.32D-03 2.81D-03 7.3 21444 d= 0,ls=0.0,diis 4 -128.9485032558 -2.01D-04 2.76D-06 2.27D-09 7.4 21445 d= 0,ls=0.0,diis 5 -128.9485032560 -2.48D-10 2.42D-07 9.96D-11 7.4 21446 21447 21448 Total DFT energy = -128.948503256021 21449 One electron energy = -182.419111095948 21450 Coulomb energy = 65.955772554794 21451 Exchange-Corr. energy = -12.485164714867 21452 Nuclear repulsion energy = 0.000000000000 21453 21454 Numeric. integr. density = 9.999999381576 21455 21456 Total iterative time = 0.1s 21457 21458 21459 21460 DFT Final Molecular Orbital Analysis 21461 ------------------------------------ 21462 21463 Vector 1 Occ=2.000000D+00 E=-3.097122D+01 21464 MO Center= 3.5D-18, 3.0D-18, 1.4D-18, r^2= 9.5D-03 21465 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21466 ----- ------------ --------------- ----- ------------ --------------- 21467 1 0.999269 1 Ne s 21468 21469 Vector 2 Occ=2.000000D+00 E=-1.453453D+00 21470 MO Center= 4.3D-18, -1.4D-17, -1.0D-16, r^2= 2.7D-01 21471 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21472 ----- ------------ --------------- ----- ------------ --------------- 21473 2 0.568431 1 Ne s 3 0.521966 1 Ne s 21474 1 -0.259487 1 Ne s 21475 21476 Vector 3 Occ=2.000000D+00 E=-5.690453D-01 21477 MO Center= 1.6D-17, 4.1D-17, 7.4D-17, r^2= 3.5D-01 21478 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21479 ----- ------------ --------------- ----- ------------ --------------- 21480 4 0.580211 1 Ne px 6 0.557340 1 Ne pz 21481 7 0.237997 1 Ne px 9 0.228615 1 Ne pz 21482 21483 Vector 4 Occ=2.000000D+00 E=-5.690453D-01 21484 MO Center= -2.0D-17, 3.6D-17, 8.3D-18, r^2= 3.5D-01 21485 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21486 ----- ------------ --------------- ----- ------------ --------------- 21487 5 0.802973 1 Ne py 8 0.329371 1 Ne py 21488 21489 Vector 5 Occ=2.000000D+00 E=-5.690453D-01 21490 MO Center= -3.9D-17, 1.1D-17, 2.6D-17, r^2= 3.5D-01 21491 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21492 ----- ------------ --------------- ----- ------------ --------------- 21493 6 -0.578687 1 Ne pz 4 0.556772 1 Ne px 21494 9 -0.237371 1 Ne pz 7 0.228382 1 Ne px 21495 21496 Vector 6 Occ=0.000000D+00 E= 8.223173D-01 21497 MO Center= 3.1D-16, -2.3D-16, 4.1D-17, r^2= 1.1D+00 21498 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21499 ----- ------------ --------------- ----- ------------ --------------- 21500 7 0.854970 1 Ne px 8 -0.633202 1 Ne py 21501 4 -0.625309 1 Ne px 5 0.463112 1 Ne py 21502 9 0.160767 1 Ne pz 21503 21504 Vector 7 Occ=0.000000D+00 E= 8.223173D-01 21505 MO Center= -1.8D-16, -1.1D-16, 6.2D-16, r^2= 1.1D+00 21506 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21507 ----- ------------ --------------- ----- ------------ --------------- 21508 9 1.015133 1 Ne pz 6 -0.742449 1 Ne pz 21509 7 -0.314963 1 Ne px 4 0.230358 1 Ne px 21510 8 -0.167536 1 Ne py 21511 21512 Vector 8 Occ=0.000000D+00 E= 8.223173D-01 21513 MO Center= -3.4D-16, -4.9D-16, -1.9D-16, r^2= 1.1D+00 21514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21515 ----- ------------ --------------- ----- ------------ --------------- 21516 8 0.853670 1 Ne py 5 -0.624358 1 Ne py 21517 7 0.572354 1 Ne px 4 -0.418609 1 Ne px 21518 9 0.318472 1 Ne pz 6 -0.232924 1 Ne pz 21519 21520 Vector 9 Occ=0.000000D+00 E= 1.092067D+00 21521 MO Center= 1.6D-16, 8.6D-16, -4.1D-16, r^2= 9.3D-01 21522 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21523 ----- ------------ --------------- ----- ------------ --------------- 21524 3 2.629132 1 Ne s 2 -1.477262 1 Ne s 21525 10 -0.550091 1 Ne dxx 13 -0.550091 1 Ne dyy 21526 15 -0.550091 1 Ne dzz 21527 21528 Vector 10 Occ=0.000000D+00 E= 2.675869D+00 21529 MO Center= -4.2D-17, -1.1D-16, 4.6D-17, r^2= 4.1D-01 21530 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21531 ----- ------------ --------------- ----- ------------ --------------- 21532 14 1.538578 1 Ne dyz 13 -0.401171 1 Ne dyy 21533 10 0.374650 1 Ne dxx 21534 21535 Vector 11 Occ=0.000000D+00 E= 2.675869D+00 21536 MO Center= 1.7D-16, -3.2D-17, 2.0D-19, r^2= 4.1D-01 21537 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21538 ----- ------------ --------------- ----- ------------ --------------- 21539 11 1.138295 1 Ne dxy 12 -1.114874 1 Ne dxz 21540 13 0.314468 1 Ne dyy 10 -0.295591 1 Ne dxx 21541 14 0.296814 1 Ne dyz 21542 21543 Vector 12 Occ=0.000000D+00 E= 2.675869D+00 21544 MO Center= -5.7D-17, 1.9D-16, 1.1D-16, r^2= 4.1D-01 21545 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21546 ----- ------------ --------------- ----- ------------ --------------- 21547 10 0.730174 1 Ne dxx 13 -0.685600 1 Ne dyy 21548 14 -0.687404 1 Ne dyz 12 -0.657003 1 Ne dxz 21549 11 0.292312 1 Ne dxy 21550 21551 Vector 13 Occ=0.000000D+00 E= 2.675869D+00 21552 MO Center= 9.8D-18, 5.1D-17, 4.6D-17, r^2= 4.1D-01 21553 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21554 ----- ------------ --------------- ----- ------------ --------------- 21555 11 1.242384 1 Ne dxy 12 1.137153 1 Ne dxz 21556 14 -0.245605 1 Ne dyz 15 -0.167850 1 Ne dzz 21557 10 0.151971 1 Ne dxx 21558 21559 Vector 14 Occ=0.000000D+00 E= 2.675869D+00 21560 MO Center= 1.2D-17, 3.8D-17, 1.1D-16, r^2= 4.1D-01 21561 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21562 ----- ------------ --------------- ----- ------------ --------------- 21563 15 0.984266 1 Ne dzz 13 -0.519492 1 Ne dyy 21564 10 -0.464774 1 Ne dxx 11 0.243526 1 Ne dxy 21565 21566 Vector 15 Occ=0.000000D+00 E= 4.849191D+00 21567 MO Center= -1.3D-17, 5.4D-17, -2.5D-17, r^2= 5.6D-01 21568 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21569 ----- ------------ --------------- ----- ------------ --------------- 21570 3 2.644025 1 Ne s 10 -1.414915 1 Ne dxx 21571 13 -1.414915 1 Ne dyy 15 -1.414915 1 Ne dzz 21572 1 -0.439562 1 Ne s 2 0.396703 1 Ne s 21573 21574 ----------------------- 21575 Performance information 21576 ----------------------- 21577 21578 Timer overhead = 5.00D-07 seconds/call 21579 21580 Nr. of calls CPU time (s) Wall time (s) GFlops 21581 --------------- ------------------- ------------------------------ ------------------- 21582Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 21583dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.27E-4 2.29E-4 4.58E-5 0.0 0.0 0.0 21584dft: gues 1 1 1 2.20E-2 2.25E-2 2.30E-2 2.32E-2 2.32E-2 2.32E-2 2.32E-2 0.0 0.0 0.0 21585dft: xc 5 5 5 6.90E-2 7.10E-2 7.20E-2 7.43E-2 7.43E-2 7.43E-2 1.49E-2 0.0 0.0 0.0 21586dft:xcrho 35 42 55 3.00E-3 4.00E-3 5.00E-3 4.43E-3 5.02E-3 5.41E-3 9.84E-5 0.0 0.0 0.0 21587dft:tabcd 35 42 55 5.00E-3 6.50E-3 9.00E-3 6.50E-3 6.73E-3 7.04E-3 1.28E-4 0.0 0.0 0.0 21588dft:ebf 35 42 55 5.00E-3 5.75E-3 6.00E-3 5.44E-3 6.31E-3 6.97E-3 1.27E-4 0.0 0.0 0.0 21589dft:excf 35 42 55 1.00E-2 1.20E-2 1.40E-2 9.78E-3 1.11E-2 1.21E-2 2.20E-4 0.0 0.0 0.0 21590dft:diag 6 6 6 0.0 0.0 0.0 2.91E-4 2.93E-4 2.93E-4 4.89E-5 0.0 0.0 0.0 21591dft:vcoul 5 5 5 0.0 0.0 0.0 3.67E-5 3.79E-5 4.05E-5 8.11E-6 0.0 0.0 0.0 21592dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 5.23E-4 5.24E-4 5.25E-4 1.05E-4 0.0 0.0 0.0 21593dft:diis 5 5 5 1.00E-3 1.50E-3 2.00E-3 1.73E-3 1.73E-3 1.74E-3 3.47E-4 0.0 0.0 0.0 21594dft:fockb 5 5 5 6.90E-2 7.10E-2 7.20E-2 7.47E-2 7.47E-2 7.47E-2 1.49E-2 0.0 0.0 0.0 21595dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 9.98E-4 1.03E-3 1.05E-3 2.55E-5 0.0 0.0 0.0 21596dft:scfen 1 1 1 0.0 1.00E-3 2.00E-3 2.43E-3 2.43E-3 2.43E-3 2.43E-3 0.0 0.0 0.0 21597dft:scf 1 1 1 9.70E-2 0.10 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 21598dft:total 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 21599 21600 The average no. of pstat calls per process was 2.49D+02 21601 with a timing overhead of 1.24D-04s 21602 21603 21604 Task times cpu: 0.1s wall: 0.1s 21605 21606 21607 NWChem Input Module 21608 ------------------- 21609 21610 21611 21612 NWChem DFT Module 21613 ----------------- 21614 21615 21616 21617 21618 Summary of "ao basis" -> "ao basis" (cartesian) 21619 ------------------------------------------------------------------------------ 21620 Tag Description Shells Functions and Types 21621 ---------------- ------------------------------ ------ --------------------- 21622 Ne user specified 6 15 3s2p1d 21623 21624 21625 Caching 1-el integrals 21626 21627 General Information 21628 ------------------- 21629 SCF calculation type: DFT 21630 Wavefunction type: closed shell. 21631 No. of atoms : 1 21632 No. of electrons : 10 21633 Alpha electrons : 5 21634 Beta electrons : 5 21635 Charge : 0 21636 Spin multiplicity: 1 21637 Use of symmetry is: off; symmetry adaption is: off 21638 Maximum number of iterations: 30 21639 AO basis - number of functions: 15 21640 number of shells: 6 21641 Convergence on energy requested: 1.00D-06 21642 Convergence on density requested: 1.00D-05 21643 Convergence on gradient requested: 5.00D-04 21644 21645 XC Information 21646 -------------- 21647 Slater Exchange Functional 1.000 local 21648 VWN V Correlation Functional 1.000 local 21649 21650 Grid Information 21651 ---------------- 21652 Grid used for XC integration: medium 21653 Radial quadrature: Mura-Knowles 21654 Angular quadrature: Lebedev. 21655 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 21656 --- ---------- --------- --------- --------- 21657 Ne 0.50 49 3.0 434 21658 Grid pruning is: on 21659 Number of quadrature shells: 49 21660 Spatial weights used: Erf1 21661 21662 Convergence Information 21663 ----------------------- 21664 Convergence aids based upon iterative change in 21665 total energy or number of iterations. 21666 Levelshifting, if invoked, occurs when the 21667 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 21668 DIIS, if invoked, will attempt to extrapolate 21669 using up to (NFOCK): 10 stored Fock matrices. 21670 21671 Damping( 0%) Levelshifting(0.5) DIIS 21672 --------------- ------------------- --------------- 21673 dE on: start ASAP start 21674 dE off: 2 iters 30 iters 30 iters 21675 21676 21677 Screening Tolerance Information 21678 ------------------------------- 21679 Density screening/tol_rho: 1.00D-10 21680 AO Gaussian exp screening on grid/accAOfunc: 14 21681 CD Gaussian exp screening on grid/accCDfunc: 20 21682 XC Gaussian exp screening on grid/accXCfunc: 20 21683 Schwarz screening/accCoul: 1.00D-08 21684 21685 ================================== 21686 === Current Density Functional === 21687 ================================== 21688 21689 0.20000000 Hartree-Fock Exchange 21690 1.00000000 B3P86 (unpublished analog of B3LYP) 21691 21692 Superposition of Atomic Density Guess 21693 ------------------------------------- 21694 21695 Sum of atomic energies: -128.50462544 21696 21697 Non-variational initial energy 21698 ------------------------------ 21699 21700 Total energy = -128.504625 21701 1-e energy = -182.542959 21702 2-e energy = 54.038334 21703 HOMO = -0.852610 21704 LUMO = 1.078259 21705 21706 Time after variat. SCF: 7.4 21707 Time prior to 1st pass: 7.4 21708 21709 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 21710 Record size in doubles = 12289 No. of grid_pts per rec = 3070 21711 Max. records in memory = 3 Max. recs in file = 253312716 21712 21713 21714 Memory utilization after 1st SCF pass: 21715 Heap Space remaining (MW): 13.07 13069003 21716 Stack Space remaining (MW): 13.11 13107024 21717 21718 convergence iter energy DeltaE RMS-Dens Diis-err time 21719 ---------------- ----- ----------------- --------- --------- --------- ------ 21720 d= 0,ls=0.0,diis 1 -129.1178594107 -1.29D+02 4.77D-03 5.16D-02 7.4 21721 d= 0,ls=0.0,diis 2 -129.1183628640 -5.03D-04 2.41D-03 2.80D-03 7.4 21722 d= 0,ls=0.0,diis 3 -129.1184217973 -5.89D-05 1.11D-03 1.97D-03 7.5 21723 d= 0,ls=0.0,diis 4 -129.1185628407 -1.41D-04 2.82D-06 1.84D-09 7.5 21724 d= 0,ls=0.0,diis 5 -129.1185628409 -1.84D-10 1.91D-07 6.44D-11 7.5 21725 21726 21727 Total DFT energy = -129.118562840865 21728 One electron energy = -182.435641132413 21729 Coulomb energy = 65.974768735230 21730 Exchange-Corr. energy = -12.657690443681 21731 Nuclear repulsion energy = 0.000000000000 21732 21733 Numeric. integr. density = 9.999999383615 21734 21735 Total iterative time = 0.1s 21736 21737 21738 21739 DFT Final Molecular Orbital Analysis 21740 ------------------------------------ 21741 21742 Vector 1 Occ=2.000000D+00 E=-3.097712D+01 21743 MO Center= 5.1D-18, 9.9D-18, -1.3D-19, r^2= 9.5D-03 21744 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21745 ----- ------------ --------------- ----- ------------ --------------- 21746 1 0.999341 1 Ne s 21747 21748 Vector 2 Occ=2.000000D+00 E=-1.478825D+00 21749 MO Center= -9.8D-18, -5.3D-17, 2.1D-17, r^2= 2.7D-01 21750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21751 ----- ------------ --------------- ----- ------------ --------------- 21752 2 0.568973 1 Ne s 3 0.518105 1 Ne s 21753 1 -0.259042 1 Ne s 21754 21755 Vector 3 Occ=2.000000D+00 E=-5.898822D-01 21756 MO Center= 5.2D-17, 7.3D-18, -5.7D-17, r^2= 3.5D-01 21757 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21758 ----- ------------ --------------- ----- ------------ --------------- 21759 6 0.772883 1 Ne pz 9 0.316354 1 Ne pz 21760 4 -0.205875 1 Ne px 21761 21762 Vector 4 Occ=2.000000D+00 E=-5.898822D-01 21763 MO Center= 7.4D-18, -9.7D-18, -5.3D-18, r^2= 3.5D-01 21764 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21765 ----- ------------ --------------- ----- ------------ --------------- 21766 5 0.742376 1 Ne py 8 0.303866 1 Ne py 21767 4 -0.267758 1 Ne px 6 -0.158750 1 Ne pz 21768 21769 Vector 5 Occ=2.000000D+00 E=-5.898822D-01 21770 MO Center= 2.3D-17, -7.6D-18, 4.4D-17, r^2= 3.5D-01 21771 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21772 ----- ------------ --------------- ----- ------------ --------------- 21773 4 0.730711 1 Ne px 5 0.297677 1 Ne py 21774 7 0.299092 1 Ne px 6 0.159585 1 Ne pz 21775 21776 Vector 6 Occ=0.000000D+00 E= 8.130935D-01 21777 MO Center= -6.9D-17, 2.0D-16, -9.8D-17, r^2= 1.1D+00 21778 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21779 ----- ------------ --------------- ----- ------------ --------------- 21780 8 0.949471 1 Ne py 5 -0.693961 1 Ne py 21781 9 -0.423598 1 Ne pz 6 0.309604 1 Ne pz 21782 7 -0.277834 1 Ne px 4 0.203067 1 Ne px 21783 21784 Vector 7 Occ=0.000000D+00 E= 8.130935D-01 21785 MO Center= -3.1D-16, -4.8D-17, 8.6D-17, r^2= 1.1D+00 21786 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21787 ----- ------------ --------------- ----- ------------ --------------- 21788 7 1.022259 1 Ne px 4 -0.747161 1 Ne px 21789 9 -0.290451 1 Ne pz 6 0.212288 1 Ne pz 21790 8 0.169551 1 Ne py 21791 21792 Vector 8 Occ=0.000000D+00 E= 8.130935D-01 21793 MO Center= -4.7D-17, -7.7D-17, -1.8D-16, r^2= 1.1D+00 21794 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21795 ----- ------------ --------------- ----- ------------ --------------- 21796 9 0.945688 1 Ne pz 6 -0.691196 1 Ne pz 21797 8 0.477367 1 Ne py 5 -0.348904 1 Ne py 21798 7 0.189519 1 Ne px 21799 21800 Vector 9 Occ=0.000000D+00 E= 1.075214D+00 21801 MO Center= 3.9D-16, -1.0D-16, 2.0D-16, r^2= 9.3D-01 21802 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21803 ----- ------------ --------------- ----- ------------ --------------- 21804 3 2.626074 1 Ne s 2 -1.477426 1 Ne s 21805 10 -0.548286 1 Ne dxx 13 -0.548286 1 Ne dyy 21806 15 -0.548286 1 Ne dzz 21807 21808 Vector 10 Occ=0.000000D+00 E= 2.647966D+00 21809 MO Center= -4.9D-17, -8.3D-17, 6.5D-17, r^2= 4.1D-01 21810 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21811 ----- ------------ --------------- ----- ------------ --------------- 21812 11 1.355231 1 Ne dxy 12 -1.076625 1 Ne dxz 21813 21814 Vector 11 Occ=0.000000D+00 E= 2.647966D+00 21815 MO Center= 2.8D-17, 2.0D-17, -2.5D-17, r^2= 4.1D-01 21816 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21817 ----- ------------ --------------- ----- ------------ --------------- 21818 14 1.360092 1 Ne dyz 12 0.798091 1 Ne dxz 21819 11 0.642215 1 Ne dxy 13 -0.177159 1 Ne dyy 21820 21821 Vector 12 Occ=0.000000D+00 E= 2.647966D+00 21822 MO Center= 7.6D-17, -6.4D-17, -8.1D-17, r^2= 4.1D-01 21823 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21824 ----- ------------ --------------- ----- ------------ --------------- 21825 14 0.985318 1 Ne dyz 12 -0.801373 1 Ne dxz 21826 11 -0.624666 1 Ne dxy 10 -0.517969 1 Ne dxx 21827 13 0.477997 1 Ne dyy 21828 21829 Vector 13 Occ=0.000000D+00 E= 2.647966D+00 21830 MO Center= 2.8D-17, 2.3D-17, -2.4D-17, r^2= 4.1D-01 21831 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21832 ----- ------------ --------------- ----- ------------ --------------- 21833 12 -0.742780 1 Ne dxz 10 0.724768 1 Ne dxx 21834 13 -0.653127 1 Ne dyy 11 -0.600581 1 Ne dxy 21835 14 0.416639 1 Ne dyz 21836 21837 Vector 14 Occ=0.000000D+00 E= 2.647966D+00 21838 MO Center= -5.5D-18, 1.4D-17, 3.8D-17, r^2= 4.1D-01 21839 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21840 ----- ------------ --------------- ----- ------------ --------------- 21841 15 0.994779 1 Ne dzz 13 -0.559748 1 Ne dyy 21842 10 -0.435031 1 Ne dxx 21843 21844 Vector 15 Occ=0.000000D+00 E= 4.830389D+00 21845 MO Center= 1.4D-17, 8.5D-18, -1.8D-17, r^2= 5.6D-01 21846 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21847 ----- ------------ --------------- ----- ------------ --------------- 21848 3 2.647821 1 Ne s 10 -1.415611 1 Ne dxx 21849 13 -1.415611 1 Ne dyy 15 -1.415611 1 Ne dzz 21850 1 -0.439658 1 Ne s 2 0.395314 1 Ne s 21851 21852 ----------------------- 21853 Performance information 21854 ----------------------- 21855 21856 Timer overhead = 4.00D-07 seconds/call 21857 21858 Nr. of calls CPU time (s) Wall time (s) GFlops 21859 --------------- ------------------- ------------------------------ ------------------- 21860Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 21861dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.26E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 21862dft: gues 1 1 1 2.20E-2 2.22E-2 2.30E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 21863dft: xc 5 5 5 6.50E-2 7.00E-2 7.30E-2 7.51E-2 7.51E-2 7.51E-2 1.50E-2 0.0 0.0 0.0 21864dft:xcrho 35 42 50 2.00E-3 4.50E-3 7.00E-3 4.85E-3 5.01E-3 5.19E-3 1.04E-4 0.0 0.0 0.0 21865dft:tabcd 35 42 50 6.00E-3 6.75E-3 8.00E-3 6.25E-3 6.39E-3 6.64E-3 1.33E-4 0.0 0.0 0.0 21866dft:ebf 35 42 50 3.00E-3 5.75E-3 8.00E-3 5.97E-3 6.30E-3 7.08E-3 1.42E-4 0.0 0.0 0.0 21867dft:excf 35 42 50 1.00E-2 1.22E-2 1.50E-2 1.24E-2 1.27E-2 1.32E-2 2.65E-4 0.0 0.0 0.0 21868dft:diag 6 6 6 0.0 0.0 0.0 2.88E-4 2.88E-4 2.89E-4 4.81E-5 0.0 0.0 0.0 21869dft:vcoul 5 5 5 0.0 0.0 0.0 3.46E-5 3.61E-5 3.77E-5 7.53E-6 0.0 0.0 0.0 21870dft:bld12 5 5 5 0.0 0.0 0.0 4.69E-4 4.70E-4 4.71E-4 9.42E-5 0.0 0.0 0.0 21871dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 1.69E-3 1.69E-3 1.69E-3 3.39E-4 0.0 0.0 0.0 21872dft:fockb 5 5 5 6.50E-2 7.00E-2 7.30E-2 7.55E-2 7.55E-2 7.55E-2 1.51E-2 0.0 0.0 0.0 21873dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 1.00E-3 1.04E-3 1.06E-3 2.58E-5 0.0 0.0 0.0 21874dft:scfen 1 1 1 2.00E-3 2.75E-3 3.00E-3 2.42E-3 2.42E-3 2.42E-3 2.42E-3 0.0 0.0 0.0 21875dft:scf 1 1 1 9.40E-2 1.00E-1 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 21876dft:total 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 21877 21878 The average no. of pstat calls per process was 2.49D+02 21879 with a timing overhead of 9.96D-05s 21880 21881 21882 Task times cpu: 0.1s wall: 0.1s 21883 21884 21885 NWChem Input Module 21886 ------------------- 21887 21888 21889 21890 NWChem DFT Module 21891 ----------------- 21892 21893 21894 21895 21896 Summary of "ao basis" -> "ao basis" (cartesian) 21897 ------------------------------------------------------------------------------ 21898 Tag Description Shells Functions and Types 21899 ---------------- ------------------------------ ------ --------------------- 21900 Ne user specified 6 15 3s2p1d 21901 21902 21903 Caching 1-el integrals 21904 21905 General Information 21906 ------------------- 21907 SCF calculation type: DFT 21908 Wavefunction type: closed shell. 21909 No. of atoms : 1 21910 No. of electrons : 10 21911 Alpha electrons : 5 21912 Beta electrons : 5 21913 Charge : 0 21914 Spin multiplicity: 1 21915 Use of symmetry is: off; symmetry adaption is: off 21916 Maximum number of iterations: 30 21917 AO basis - number of functions: 15 21918 number of shells: 6 21919 Convergence on energy requested: 1.00D-06 21920 Convergence on density requested: 1.00D-05 21921 Convergence on gradient requested: 5.00D-04 21922 21923 XC Information 21924 -------------- 21925 Slater Exchange Functional 1.000 local 21926 VWN V Correlation Functional 1.000 local 21927 21928 Grid Information 21929 ---------------- 21930 Grid used for XC integration: medium 21931 Radial quadrature: Mura-Knowles 21932 Angular quadrature: Lebedev. 21933 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 21934 --- ---------- --------- --------- --------- 21935 Ne 0.50 49 3.0 434 21936 Grid pruning is: on 21937 Number of quadrature shells: 49 21938 Spatial weights used: Erf1 21939 21940 Convergence Information 21941 ----------------------- 21942 Convergence aids based upon iterative change in 21943 total energy or number of iterations. 21944 Levelshifting, if invoked, occurs when the 21945 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 21946 DIIS, if invoked, will attempt to extrapolate 21947 using up to (NFOCK): 10 stored Fock matrices. 21948 21949 Damping( 0%) Levelshifting(0.5) DIIS 21950 --------------- ------------------- --------------- 21951 dE on: start ASAP start 21952 dE off: 2 iters 30 iters 30 iters 21953 21954 21955 Screening Tolerance Information 21956 ------------------------------- 21957 Density screening/tol_rho: 1.00D-10 21958 AO Gaussian exp screening on grid/accAOfunc: 14 21959 CD Gaussian exp screening on grid/accCDfunc: 20 21960 XC Gaussian exp screening on grid/accXCfunc: 20 21961 Schwarz screening/accCoul: 1.00D-08 21962 21963 ================================== 21964 === Current Density Functional === 21965 ================================== 21966 21967 0.20000000 Hartree-Fock Exchange 21968 1.00000000 B3PW91 (unpublished analog of B3LYP) 21969 21970 Superposition of Atomic Density Guess 21971 ------------------------------------- 21972 21973 Sum of atomic energies: -128.50462544 21974 21975 Non-variational initial energy 21976 ------------------------------ 21977 21978 Total energy = -128.504625 21979 1-e energy = -182.542959 21980 2-e energy = 54.038334 21981 HOMO = -0.852610 21982 LUMO = 1.078259 21983 21984 Time after variat. SCF: 7.5 21985 Time prior to 1st pass: 7.5 21986 21987 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 21988 Record size in doubles = 12289 No. of grid_pts per rec = 3070 21989 Max. records in memory = 3 Max. recs in file = 253312716 21990 21991 21992 Memory utilization after 1st SCF pass: 21993 Heap Space remaining (MW): 13.07 13069003 21994 Stack Space remaining (MW): 13.11 13107024 21995 21996 convergence iter energy DeltaE RMS-Dens Diis-err time 21997 ---------------- ----- ----------------- --------- --------- --------- ------ 21998 d= 0,ls=0.0,diis 1 -128.9052188407 -1.29D+02 4.50D-03 5.46D-02 7.5 21999 d= 0,ls=0.0,diis 2 -128.9057431822 -5.24D-04 2.22D-03 2.28D-03 7.6 22000 d= 0,ls=0.0,diis 3 -128.9057807061 -3.75D-05 1.05D-03 1.75D-03 7.6 22001 d= 0,ls=0.0,diis 4 -128.9059060015 -1.25D-04 2.94D-06 2.60D-09 7.6 22002 d= 0,ls=0.0,diis 5 -128.9059060017 -2.22D-10 2.11D-07 7.79D-11 7.6 22003 22004 22005 Total DFT energy = -128.905906001722 22006 One electron energy = -182.447162969278 22007 Coulomb energy = 65.987734646963 22008 Exchange-Corr. energy = -12.446477679406 22009 Nuclear repulsion energy = 0.000000000000 22010 22011 Numeric. integr. density = 9.999999385183 22012 22013 Total iterative time = 0.1s 22014 22015 22016 22017 DFT Final Molecular Orbital Analysis 22018 ------------------------------------ 22019 22020 Vector 1 Occ=2.000000D+00 E=-3.095063D+01 22021 MO Center= -8.8D-18, -7.8D-18, -3.5D-20, r^2= 9.5D-03 22022 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22023 ----- ------------ --------------- ----- ------------ --------------- 22024 1 0.999287 1 Ne s 22025 22026 Vector 2 Occ=2.000000D+00 E=-1.456028D+00 22027 MO Center= 1.4D-17, -1.8D-17, -3.0D-17, r^2= 2.7D-01 22028 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22029 ----- ------------ --------------- ----- ------------ --------------- 22030 2 0.568935 1 Ne s 3 0.517391 1 Ne s 22031 1 -0.259002 1 Ne s 22032 22033 Vector 3 Occ=2.000000D+00 E=-5.678924D-01 22034 MO Center= -7.3D-17, 4.9D-17, 5.1D-17, r^2= 3.5D-01 22035 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22036 ----- ------------ --------------- ----- ------------ --------------- 22037 5 0.789493 1 Ne py 8 0.322618 1 Ne py 22038 4 -0.157315 1 Ne px 22039 22040 Vector 4 Occ=2.000000D+00 E=-5.678924D-01 22041 MO Center= 3.7D-17, -2.6D-17, 3.7D-17, r^2= 3.5D-01 22042 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22043 ----- ------------ --------------- ----- ------------ --------------- 22044 4 0.732390 1 Ne px 6 0.305254 1 Ne pz 22045 7 0.299284 1 Ne px 22046 22047 Vector 5 Occ=2.000000D+00 E=-5.678924D-01 22048 MO Center= 2.6D-17, -3.8D-17, -8.9D-18, r^2= 3.5D-01 22049 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22050 ----- ------------ --------------- ----- ------------ --------------- 22051 6 0.744894 1 Ne pz 9 0.304393 1 Ne pz 22052 4 -0.295581 1 Ne px 22053 22054 Vector 6 Occ=0.000000D+00 E= 8.357045D-01 22055 MO Center= -5.6D-16, -1.2D-16, -1.4D-17, r^2= 1.1D+00 22056 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22057 ----- ------------ --------------- ----- ------------ --------------- 22058 7 1.055606 1 Ne px 4 -0.771135 1 Ne px 22059 8 0.157114 1 Ne py 22060 22061 Vector 7 Occ=0.000000D+00 E= 8.357045D-01 22062 MO Center= -6.5D-17, -2.7D-17, 3.2D-16, r^2= 1.1D+00 22063 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22064 ----- ------------ --------------- ----- ------------ --------------- 22065 9 1.065780 1 Ne pz 6 -0.778567 1 Ne pz 22066 22067 Vector 8 Occ=0.000000D+00 E= 8.357045D-01 22068 MO Center= 5.4D-17, -3.6D-16, 5.0D-17, r^2= 1.1D+00 22069 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22070 ----- ------------ --------------- ----- ------------ --------------- 22071 8 1.064182 1 Ne py 5 -0.777400 1 Ne py 22072 7 -0.151040 1 Ne px 22073 22074 Vector 9 Occ=0.000000D+00 E= 1.099209D+00 22075 MO Center= 5.3D-16, 4.2D-16, -3.8D-16, r^2= 9.3D-01 22076 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22077 ----- ------------ --------------- ----- ------------ --------------- 22078 3 2.625798 1 Ne s 2 -1.477449 1 Ne s 22079 10 -0.548129 1 Ne dxx 13 -0.548129 1 Ne dyy 22080 15 -0.548129 1 Ne dzz 22081 22082 Vector 10 Occ=0.000000D+00 E= 2.669946D+00 22083 MO Center= 9.3D-17, 1.1D-16, -4.4D-17, r^2= 4.1D-01 22084 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22085 ----- ------------ --------------- ----- ------------ --------------- 22086 10 0.946430 1 Ne dxx 13 -0.716442 1 Ne dyy 22087 15 -0.229988 1 Ne dzz 12 -0.210997 1 Ne dxz 22088 11 0.177429 1 Ne dxy 22089 22090 Vector 11 Occ=0.000000D+00 E= 2.669946D+00 22091 MO Center= 9.8D-17, -2.0D-17, 1.4D-16, r^2= 4.1D-01 22092 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22093 ----- ------------ --------------- ----- ------------ --------------- 22094 14 1.314217 1 Ne dyz 11 1.023260 1 Ne dxy 22095 12 -0.308183 1 Ne dxz 15 0.206619 1 Ne dzz 22096 22097 Vector 12 Occ=0.000000D+00 E= 2.669946D+00 22098 MO Center= 1.3D-16, -1.1D-17, -1.8D-16, r^2= 4.1D-01 22099 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22100 ----- ------------ --------------- ----- ------------ --------------- 22101 12 1.682811 1 Ne dxz 11 0.296829 1 Ne dxy 22102 14 0.203056 1 Ne dyz 22103 22104 Vector 13 Occ=0.000000D+00 E= 2.669946D+00 22105 MO Center= -1.8D-17, 3.1D-16, -2.6D-17, r^2= 4.1D-01 22106 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22107 ----- ------------ --------------- ----- ------------ --------------- 22108 11 1.331666 1 Ne dxy 14 -1.090838 1 Ne dyz 22109 22110 Vector 14 Occ=0.000000D+00 E= 2.669946D+00 22111 MO Center= -6.0D-18, -4.9D-18, -4.9D-17, r^2= 4.1D-01 22112 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22113 ----- ------------ --------------- ----- ------------ --------------- 22114 15 0.946347 1 Ne dzz 13 -0.691126 1 Ne dyy 22115 10 -0.255221 1 Ne dxx 11 -0.244980 1 Ne dxy 22116 14 -0.203718 1 Ne dyz 22117 22118 Vector 15 Occ=0.000000D+00 E= 4.854453D+00 22119 MO Center= 1.6D-18, -1.5D-17, -4.9D-18, r^2= 5.6D-01 22120 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22121 ----- ------------ --------------- ----- ------------ --------------- 22122 3 2.648234 1 Ne s 10 -1.415671 1 Ne dxx 22123 13 -1.415671 1 Ne dyy 15 -1.415671 1 Ne dzz 22124 1 -0.439804 1 Ne s 2 0.395282 1 Ne s 22125 22126 ----------------------- 22127 Performance information 22128 ----------------------- 22129 22130 Timer overhead = 4.00D-07 seconds/call 22131 22132 Nr. of calls CPU time (s) Wall time (s) GFlops 22133 --------------- ------------------- ------------------------------ ------------------- 22134Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 22135dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.30E-4 2.32E-4 2.34E-4 4.69E-5 0.0 0.0 0.0 22136dft: gues 1 1 1 2.20E-2 2.27E-2 2.40E-2 2.36E-2 2.36E-2 2.36E-2 2.36E-2 0.0 0.0 0.0 22137dft: xc 5 5 5 6.90E-2 7.15E-2 7.40E-2 7.69E-2 7.69E-2 7.69E-2 1.54E-2 0.0 0.0 0.0 22138dft:xcrho 30 42 50 2.00E-3 4.25E-3 6.00E-3 4.90E-3 5.01E-3 5.18E-3 1.04E-4 0.0 0.0 0.0 22139dft:tabcd 30 42 50 3.00E-3 6.50E-3 9.00E-3 6.27E-3 6.60E-3 7.16E-3 1.43E-4 0.0 0.0 0.0 22140dft:ebf 30 42 50 4.00E-3 7.25E-3 1.00E-2 5.99E-3 6.34E-3 7.13E-3 1.43E-4 0.0 0.0 0.0 22141dft:excf 30 42 50 1.20E-2 1.47E-2 1.70E-2 1.38E-2 1.41E-2 1.46E-2 2.91E-4 0.0 0.0 0.0 22142dft:diag 6 6 6 0.0 0.0 0.0 2.89E-4 2.90E-4 2.91E-4 4.85E-5 0.0 0.0 0.0 22143dft:vcoul 5 5 5 0.0 0.0 0.0 3.36E-5 3.59E-5 3.86E-5 7.72E-6 0.0 0.0 0.0 22144dft:bld12 5 5 5 0.0 0.0 0.0 4.68E-4 4.69E-4 4.70E-4 9.39E-5 0.0 0.0 0.0 22145dft:diis 5 5 5 0.0 0.0 0.0 1.68E-3 1.68E-3 1.68E-3 3.35E-4 0.0 0.0 0.0 22146dft:fockb 5 5 5 7.10E-2 7.35E-2 7.60E-2 7.73E-2 7.73E-2 7.73E-2 1.55E-2 0.0 0.0 0.0 22147dft:dgemm 41 41 41 0.0 0.0 0.0 9.88E-4 1.03E-3 1.04E-3 2.55E-5 0.0 0.0 0.0 22148dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 2.35E-3 2.35E-3 2.35E-3 2.35E-3 0.0 0.0 0.0 22149dft:scf 1 1 1 9.50E-2 1.00E-1 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 22150dft:total 1 1 1 0.10 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 22151 22152 The average no. of pstat calls per process was 2.49D+02 22153 with a timing overhead of 9.96D-05s 22154 22155 22156 Task times cpu: 0.1s wall: 0.1s 22157 22158 22159 NWChem Input Module 22160 ------------------- 22161 22162 22163 22164 NWChem DFT Module 22165 ----------------- 22166 22167 22168 22169 22170 Summary of "ao basis" -> "ao basis" (cartesian) 22171 ------------------------------------------------------------------------------ 22172 Tag Description Shells Functions and Types 22173 ---------------- ------------------------------ ------ --------------------- 22174 Ne user specified 6 15 3s2p1d 22175 22176 22177 Caching 1-el integrals 22178 22179 General Information 22180 ------------------- 22181 SCF calculation type: DFT 22182 Wavefunction type: closed shell. 22183 No. of atoms : 1 22184 No. of electrons : 10 22185 Alpha electrons : 5 22186 Beta electrons : 5 22187 Charge : 0 22188 Spin multiplicity: 1 22189 Use of symmetry is: off; symmetry adaption is: off 22190 Maximum number of iterations: 30 22191 AO basis - number of functions: 15 22192 number of shells: 6 22193 Convergence on energy requested: 1.00D-06 22194 Convergence on density requested: 1.00D-05 22195 Convergence on gradient requested: 5.00D-04 22196 22197 XC Information 22198 -------------- 22199 Slater Exchange Functional 1.000 local 22200 VWN V Correlation Functional 1.000 local 22201 22202 Grid Information 22203 ---------------- 22204 Grid used for XC integration: medium 22205 Radial quadrature: Mura-Knowles 22206 Angular quadrature: Lebedev. 22207 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 22208 --- ---------- --------- --------- --------- 22209 Ne 0.50 49 3.0 434 22210 Grid pruning is: on 22211 Number of quadrature shells: 49 22212 Spatial weights used: Erf1 22213 22214 Convergence Information 22215 ----------------------- 22216 Convergence aids based upon iterative change in 22217 total energy or number of iterations. 22218 Levelshifting, if invoked, occurs when the 22219 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 22220 DIIS, if invoked, will attempt to extrapolate 22221 using up to (NFOCK): 10 stored Fock matrices. 22222 22223 Damping( 0%) Levelshifting(0.5) DIIS 22224 --------------- ------------------- --------------- 22225 dE on: start ASAP start 22226 dE off: 2 iters 30 iters 30 iters 22227 22228 22229 Screening Tolerance Information 22230 ------------------------------- 22231 Density screening/tol_rho: 1.00D-10 22232 AO Gaussian exp screening on grid/accAOfunc: 14 22233 CD Gaussian exp screening on grid/accCDfunc: 20 22234 XC Gaussian exp screening on grid/accXCfunc: 20 22235 Schwarz screening/accCoul: 1.00D-08 22236 22237 ================================== 22238 === Current Density Functional === 22239 ================================== 22240 22241 0.19430000 Hartree-Fock Exchange 22242 1.00000000 B97 (AD Becke, J.Chem.Phys. 107, 8554 (1997) doi:10.1063/1.475007) 22243 22244 Superposition of Atomic Density Guess 22245 ------------------------------------- 22246 22247 Sum of atomic energies: -128.50462544 22248 22249 Non-variational initial energy 22250 ------------------------------ 22251 22252 Total energy = -128.504625 22253 1-e energy = -182.542959 22254 2-e energy = 54.038334 22255 HOMO = -0.852610 22256 LUMO = 1.078259 22257 22258 Time after variat. SCF: 7.6 22259 Time prior to 1st pass: 7.6 22260 22261 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 22262 Record size in doubles = 12289 No. of grid_pts per rec = 3070 22263 Max. records in memory = 3 Max. recs in file = 253312716 22264 22265 22266 Memory utilization after 1st SCF pass: 22267 Heap Space remaining (MW): 13.07 13069003 22268 Stack Space remaining (MW): 13.11 13107024 22269 22270 convergence iter energy DeltaE RMS-Dens Diis-err time 22271 ---------------- ----- ----------------- --------- --------- --------- ------ 22272 d= 0,ls=0.0,diis 1 -128.9081091920 -1.29D+02 4.10D-03 4.71D-02 7.6 22273 d= 0,ls=0.0,diis 2 -128.9085219343 -4.13D-04 2.26D-03 2.41D-03 7.7 22274 d= 0,ls=0.0,diis 3 -128.9085667590 -4.48D-05 1.06D-03 1.77D-03 7.7 22275 d= 0,ls=0.0,diis 4 -128.9086934922 -1.27D-04 2.32D-06 3.18D-09 7.7 22276 d= 0,ls=0.0,diis 5 -128.9086934925 -2.94D-10 1.66D-07 4.67D-11 7.7 22277 22278 22279 Total DFT energy = -128.908693492480 22280 One electron energy = -182.445711030751 22281 Coulomb energy = 65.986626599395 22282 Exchange-Corr. energy = -12.449609061124 22283 Nuclear repulsion energy = 0.000000000000 22284 22285 Numeric. integr. density = 9.999999383564 22286 22287 Total iterative time = 0.1s 22288 22289 22290 22291 DFT Final Molecular Orbital Analysis 22292 ------------------------------------ 22293 22294 Vector 1 Occ=2.000000D+00 E=-3.093400D+01 22295 MO Center= -6.8D-18, -8.8D-18, 7.1D-19, r^2= 9.5D-03 22296 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22297 ----- ------------ --------------- ----- ------------ --------------- 22298 1 0.999388 1 Ne s 22299 22300 Vector 2 Occ=2.000000D+00 E=-1.451569D+00 22301 MO Center= 5.5D-19, -2.3D-17, -3.9D-17, r^2= 2.7D-01 22302 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22303 ----- ------------ --------------- ----- ------------ --------------- 22304 2 0.570936 1 Ne s 3 0.514250 1 Ne s 22305 1 -0.258942 1 Ne s 22306 22307 Vector 3 Occ=2.000000D+00 E=-5.613416D-01 22308 MO Center= 2.3D-17, -3.0D-17, 2.5D-17, r^2= 3.5D-01 22309 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22310 ----- ------------ --------------- ----- ------------ --------------- 22311 6 0.592109 1 Ne pz 4 0.474308 1 Ne px 22312 5 -0.269137 1 Ne py 9 0.242378 1 Ne pz 22313 7 0.194156 1 Ne px 22314 22315 Vector 4 Occ=2.000000D+00 E=-5.613416D-01 22316 MO Center= -8.8D-17, 9.3D-17, 4.7D-17, r^2= 3.5D-01 22317 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22318 ----- ------------ --------------- ----- ------------ --------------- 22319 5 0.604938 1 Ne py 6 0.471205 1 Ne pz 22320 8 0.247629 1 Ne py 4 -0.244974 1 Ne px 22321 9 0.192886 1 Ne pz 22322 22323 Vector 5 Occ=2.000000D+00 E=-5.613416D-01 22324 MO Center= 2.3D-17, 5.9D-19, 1.0D-17, r^2= 3.5D-01 22325 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22326 ----- ------------ --------------- ----- ------------ --------------- 22327 4 0.602508 1 Ne px 5 0.457833 1 Ne py 22328 6 -0.274534 1 Ne pz 7 0.246634 1 Ne px 22329 8 0.187412 1 Ne py 22330 22331 Vector 6 Occ=0.000000D+00 E= 8.371963D-01 22332 MO Center= 3.1D-17, 4.2D-17, -5.4D-17, r^2= 1.1D+00 22333 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22334 ----- ------------ --------------- ----- ------------ --------------- 22335 8 0.695632 1 Ne py 7 0.646793 1 Ne px 22336 5 -0.508444 1 Ne py 9 -0.505831 1 Ne pz 22337 4 -0.472747 1 Ne px 6 0.369716 1 Ne pz 22338 22339 Vector 7 Occ=0.000000D+00 E= 8.371963D-01 22340 MO Center= -4.0D-16, -4.2D-16, -1.0D-15, r^2= 1.1D+00 22341 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22342 ----- ------------ --------------- ----- ------------ --------------- 22343 9 0.944701 1 Ne pz 6 -0.690490 1 Ne pz 22344 7 0.424642 1 Ne px 4 -0.310375 1 Ne px 22345 8 0.292113 1 Ne py 5 -0.213508 1 Ne py 22346 22347 Vector 8 Occ=0.000000D+00 E= 8.371963D-01 22348 MO Center= 7.9D-16, -8.7D-16, -1.6D-16, r^2= 1.1D+00 22349 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22350 ----- ------------ --------------- ----- ------------ --------------- 22351 8 -0.767382 1 Ne py 7 0.747963 1 Ne px 22352 5 0.560887 1 Ne py 4 -0.546693 1 Ne px 22353 22354 Vector 9 Occ=0.000000D+00 E= 1.102829D+00 22355 MO Center= -4.6D-16, 1.1D-15, 1.1D-15, r^2= 9.3D-01 22356 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22357 ----- ------------ --------------- ----- ------------ --------------- 22358 3 2.627540 1 Ne s 2 -1.476537 1 Ne s 22359 10 -0.548690 1 Ne dxx 13 -0.548690 1 Ne dyy 22360 15 -0.548690 1 Ne dzz 22361 22362 Vector 10 Occ=0.000000D+00 E= 2.671454D+00 22363 MO Center= 3.0D-18, 8.5D-17, 6.1D-17, r^2= 4.1D-01 22364 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22365 ----- ------------ --------------- ----- ------------ --------------- 22366 14 1.709847 1 Ne dyz 12 0.252333 1 Ne dxz 22367 22368 Vector 11 Occ=0.000000D+00 E= 2.671454D+00 22369 MO Center= 8.2D-17, 1.1D-17, -8.0D-17, r^2= 4.1D-01 22370 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22371 ----- ------------ --------------- ----- ------------ --------------- 22372 12 1.573694 1 Ne dxz 11 -0.340095 1 Ne dxy 22373 10 -0.328162 1 Ne dxx 14 -0.273651 1 Ne dyz 22374 13 0.213752 1 Ne dyy 22375 22376 Vector 12 Occ=0.000000D+00 E= 2.671454D+00 22377 MO Center= 7.1D-18, 6.0D-17, 2.4D-18, r^2= 4.1D-01 22378 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22379 ----- ------------ --------------- ----- ------------ --------------- 22380 11 1.615798 1 Ne dxy 10 -0.351031 1 Ne dxx 22381 13 0.207236 1 Ne dyy 22382 22383 Vector 13 Occ=0.000000D+00 E= 2.671454D+00 22384 MO Center= -9.9D-18, 3.0D-17, -6.0D-18, r^2= 4.1D-01 22385 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22386 ----- ------------ --------------- ----- ------------ --------------- 22387 13 0.869868 1 Ne dyy 10 -0.664465 1 Ne dxx 22388 12 -0.576300 1 Ne dxz 11 -0.432564 1 Ne dxy 22389 15 -0.205402 1 Ne dzz 22390 22391 Vector 14 Occ=0.000000D+00 E= 2.671454D+00 22392 MO Center= 3.8D-17, 2.4D-17, 8.8D-17, r^2= 4.1D-01 22393 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22394 ----- ------------ --------------- ----- ------------ --------------- 22395 15 0.960756 1 Ne dzz 10 -0.568774 1 Ne dxx 22396 13 -0.391982 1 Ne dyy 12 -0.336767 1 Ne dxz 22397 11 -0.293050 1 Ne dxy 22398 22399 Vector 15 Occ=0.000000D+00 E= 4.854557D+00 22400 MO Center= -2.6D-17, -2.3D-18, 8.6D-18, r^2= 5.6D-01 22401 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22402 ----- ------------ --------------- ----- ------------ --------------- 22403 3 2.647116 1 Ne s 10 -1.415452 1 Ne dxx 22404 13 -1.415452 1 Ne dyy 15 -1.415452 1 Ne dzz 22405 1 -0.439615 1 Ne s 2 0.395803 1 Ne s 22406 22407 ----------------------- 22408 Performance information 22409 ----------------------- 22410 22411 Timer overhead = 3.00D-07 seconds/call 22412 22413 Nr. of calls CPU time (s) Wall time (s) GFlops 22414 --------------- ------------------- ------------------------------ ------------------- 22415Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 22416dft: 1-e 5 5 5 0.0 0.0 0.0 2.26E-4 2.26E-4 2.27E-4 4.53E-5 0.0 0.0 0.0 22417dft: gues 1 1 1 2.20E-2 2.27E-2 2.30E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 22418dft: xc 5 5 5 6.80E-2 7.05E-2 7.30E-2 7.36E-2 7.36E-2 7.36E-2 1.47E-2 0.0 0.0 0.0 22419dft:xcrho 35 42 55 4.00E-3 5.75E-3 7.00E-3 4.60E-3 5.02E-3 5.36E-3 9.74E-5 0.0 0.0 0.0 22420dft:tabcd 35 42 55 4.00E-3 6.00E-3 8.00E-3 6.27E-3 6.53E-3 6.91E-3 1.26E-4 0.0 0.0 0.0 22421dft:ebf 35 42 55 5.00E-3 6.25E-3 7.00E-3 5.98E-3 6.28E-3 6.60E-3 1.20E-4 0.0 0.0 0.0 22422dft:excf 35 42 55 9.00E-3 1.00E-2 1.10E-2 9.92E-3 1.10E-2 1.20E-2 2.18E-4 0.0 0.0 0.0 22423dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.91E-4 2.93E-4 2.95E-4 4.92E-5 0.0 0.0 0.0 22424dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.72E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 22425dft:bld12 5 5 5 9.99E-4 9.99E-4 1.00E-3 4.77E-4 4.78E-4 4.78E-4 9.56E-5 0.0 0.0 0.0 22426dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 1.69E-3 1.69E-3 1.69E-3 3.39E-4 0.0 0.0 0.0 22427dft:fockb 5 5 5 6.80E-2 7.05E-2 7.30E-2 7.40E-2 7.40E-2 7.40E-2 1.48E-2 0.0 0.0 0.0 22428dft:dgemm 41 41 41 0.0 0.0 0.0 9.91E-4 1.03E-3 1.05E-3 2.55E-5 0.0 0.0 0.0 22429dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 2.47E-3 2.48E-3 2.49E-3 2.49E-3 0.0 0.0 0.0 22430dft:scf 1 1 1 9.80E-2 0.10 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 22431dft:total 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 22432 22433 The average no. of pstat calls per process was 2.49D+02 22434 with a timing overhead of 7.47D-05s 22435 22436 22437 Task times cpu: 0.1s wall: 0.1s 22438 22439 22440 NWChem Input Module 22441 ------------------- 22442 22443 22444 22445 NWChem DFT Module 22446 ----------------- 22447 22448 22449 22450 22451 Summary of "ao basis" -> "ao basis" (cartesian) 22452 ------------------------------------------------------------------------------ 22453 Tag Description Shells Functions and Types 22454 ---------------- ------------------------------ ------ --------------------- 22455 Ne user specified 6 15 3s2p1d 22456 22457 22458 Caching 1-el integrals 22459 22460 General Information 22461 ------------------- 22462 SCF calculation type: DFT 22463 Wavefunction type: closed shell. 22464 No. of atoms : 1 22465 No. of electrons : 10 22466 Alpha electrons : 5 22467 Beta electrons : 5 22468 Charge : 0 22469 Spin multiplicity: 1 22470 Use of symmetry is: off; symmetry adaption is: off 22471 Maximum number of iterations: 30 22472 AO basis - number of functions: 15 22473 number of shells: 6 22474 Convergence on energy requested: 1.00D-06 22475 Convergence on density requested: 1.00D-05 22476 Convergence on gradient requested: 5.00D-04 22477 22478 XC Information 22479 -------------- 22480 Slater Exchange Functional 1.000 local 22481 VWN V Correlation Functional 1.000 local 22482 22483 Grid Information 22484 ---------------- 22485 Grid used for XC integration: medium 22486 Radial quadrature: Mura-Knowles 22487 Angular quadrature: Lebedev. 22488 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 22489 --- ---------- --------- --------- --------- 22490 Ne 0.50 49 3.0 434 22491 Grid pruning is: on 22492 Number of quadrature shells: 49 22493 Spatial weights used: Erf1 22494 22495 Convergence Information 22496 ----------------------- 22497 Convergence aids based upon iterative change in 22498 total energy or number of iterations. 22499 Levelshifting, if invoked, occurs when the 22500 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 22501 DIIS, if invoked, will attempt to extrapolate 22502 using up to (NFOCK): 10 stored Fock matrices. 22503 22504 Damping( 0%) Levelshifting(0.5) DIIS 22505 --------------- ------------------- --------------- 22506 dE on: start ASAP start 22507 dE off: 2 iters 30 iters 30 iters 22508 22509 22510 Screening Tolerance Information 22511 ------------------------------- 22512 Density screening/tol_rho: 1.00D-10 22513 AO Gaussian exp screening on grid/accAOfunc: 14 22514 CD Gaussian exp screening on grid/accCDfunc: 20 22515 XC Gaussian exp screening on grid/accXCfunc: 20 22516 Schwarz screening/accCoul: 1.00D-08 22517 22518 ================================== 22519 === Current Density Functional === 22520 ================================== 22521 22522 0.21000000 Hartree-Fock Exchange 22523 1.00000000 B97-1 (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) 22524 22525 Superposition of Atomic Density Guess 22526 ------------------------------------- 22527 22528 Sum of atomic energies: -128.50462544 22529 22530 Non-variational initial energy 22531 ------------------------------ 22532 22533 Total energy = -128.504625 22534 1-e energy = -182.542959 22535 2-e energy = 54.038334 22536 HOMO = -0.852610 22537 LUMO = 1.078259 22538 22539 Time after variat. SCF: 7.7 22540 Time prior to 1st pass: 7.7 22541 22542 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 22543 Record size in doubles = 12289 No. of grid_pts per rec = 3070 22544 Max. records in memory = 3 Max. recs in file = 253312716 22545 22546 22547 Memory utilization after 1st SCF pass: 22548 Heap Space remaining (MW): 13.07 13069003 22549 Stack Space remaining (MW): 13.11 13107024 22550 22551 convergence iter energy DeltaE RMS-Dens Diis-err time 22552 ---------------- ----- ----------------- --------- --------- --------- ------ 22553 d= 0,ls=0.0,diis 1 -128.9138511012 -1.29D+02 4.27D-03 4.32D-02 7.8 22554 d= 0,ls=0.0,diis 2 -128.9142396882 -3.89D-04 2.35D-03 2.73D-03 7.8 22555 d= 0,ls=0.0,diis 3 -128.9143044296 -6.47D-05 1.07D-03 1.81D-03 7.8 22556 d= 0,ls=0.0,diis 4 -128.9144340981 -1.30D-04 2.52D-06 4.37D-09 7.8 22557 d= 0,ls=0.0,diis 5 -128.9144340985 -3.86D-10 1.68D-07 4.80D-11 7.8 22558 22559 22560 Total DFT energy = -128.914434098480 22561 One electron energy = -182.437695751515 22562 Coulomb energy = 65.977720253946 22563 Exchange-Corr. energy = -12.454458600910 22564 Nuclear repulsion energy = 0.000000000000 22565 22566 Numeric. integr. density = 9.999999382374 22567 22568 Total iterative time = 0.1s 22569 22570 22571 22572 DFT Final Molecular Orbital Analysis 22573 ------------------------------------ 22574 22575 Vector 1 Occ=2.000000D+00 E=-3.097684D+01 22576 MO Center= -5.8D-18, -4.6D-18, -4.3D-20, r^2= 9.5D-03 22577 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22578 ----- ------------ --------------- ----- ------------ --------------- 22579 1 0.999451 1 Ne s 22580 22581 Vector 2 Occ=2.000000D+00 E=-1.461042D+00 22582 MO Center= -2.0D-17, 4.5D-17, -3.9D-18, r^2= 2.7D-01 22583 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22584 ----- ------------ --------------- ----- ------------ --------------- 22585 2 0.571069 1 Ne s 3 0.514586 1 Ne s 22586 1 -0.258950 1 Ne s 22587 22588 Vector 3 Occ=2.000000D+00 E=-5.669517D-01 22589 MO Center= -1.8D-17, -2.0D-17, 6.3D-18, r^2= 3.5D-01 22590 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22591 ----- ------------ --------------- ----- ------------ --------------- 22592 5 0.775325 1 Ne py 8 0.317775 1 Ne py 22593 6 0.200768 1 Ne pz 22594 22595 Vector 4 Occ=2.000000D+00 E=-5.669517D-01 22596 MO Center= 7.2D-17, -7.8D-18, -1.8D-17, r^2= 3.5D-01 22597 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22598 ----- ------------ --------------- ----- ------------ --------------- 22599 6 0.707399 1 Ne pz 4 -0.354300 1 Ne px 22600 9 0.289935 1 Ne pz 22601 22602 Vector 5 Occ=2.000000D+00 E=-5.669517D-01 22603 MO Center= 2.5D-17, -4.5D-17, 4.2D-17, r^2= 3.5D-01 22604 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22605 ----- ------------ --------------- ----- ------------ --------------- 22606 4 0.718267 1 Ne px 6 0.326956 1 Ne pz 22607 7 0.294389 1 Ne px 5 -0.157523 1 Ne py 22608 22609 Vector 6 Occ=0.000000D+00 E= 8.403923D-01 22610 MO Center= -3.3D-17, -4.6D-18, -5.1D-16, r^2= 1.1D+00 22611 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22612 ----- ------------ --------------- ----- ------------ --------------- 22613 9 1.064774 1 Ne pz 6 -0.778559 1 Ne pz 22614 22615 Vector 7 Occ=0.000000D+00 E= 8.403923D-01 22616 MO Center= -4.9D-16, 1.1D-16, -8.0D-17, r^2= 1.1D+00 22617 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22618 ----- ------------ --------------- ----- ------------ --------------- 22619 7 1.053007 1 Ne px 4 -0.769955 1 Ne px 22620 8 -0.174094 1 Ne py 22621 22622 Vector 8 Occ=0.000000D+00 E= 8.403923D-01 22623 MO Center= 1.6D-16, 1.1D-15, 5.3D-17, r^2= 1.1D+00 22624 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22625 ----- ------------ --------------- ----- ------------ --------------- 22626 8 1.060669 1 Ne py 5 -0.775558 1 Ne py 22627 7 0.165811 1 Ne px 22628 22629 Vector 9 Occ=0.000000D+00 E= 1.105564D+00 22630 MO Center= 2.8D-16, -1.2D-15, 2.9D-16, r^2= 9.3D-01 22631 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22632 ----- ------------ --------------- ----- ------------ --------------- 22633 3 2.629571 1 Ne s 2 -1.476212 1 Ne s 22634 10 -0.549764 1 Ne dxx 13 -0.549764 1 Ne dyy 22635 15 -0.549764 1 Ne dzz 22636 22637 Vector 10 Occ=0.000000D+00 E= 2.679175D+00 22638 MO Center= 1.6D-17, -1.5D-16, -4.1D-17, r^2= 4.1D-01 22639 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22640 ----- ------------ --------------- ----- ------------ --------------- 22641 14 1.536455 1 Ne dyz 11 0.593014 1 Ne dxy 22642 15 0.247086 1 Ne dzz 12 0.240192 1 Ne dxz 22643 10 -0.231704 1 Ne dxx 22644 22645 Vector 11 Occ=0.000000D+00 E= 2.679175D+00 22646 MO Center= -7.7D-17, -5.3D-17, 1.7D-16, r^2= 4.1D-01 22647 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22648 ----- ------------ --------------- ----- ------------ --------------- 22649 10 0.867779 1 Ne dxx 12 -0.669645 1 Ne dxz 22650 13 -0.537180 1 Ne dyy 11 0.391238 1 Ne dxy 22651 15 -0.330599 1 Ne dzz 14 0.310986 1 Ne dyz 22652 22653 Vector 12 Occ=0.000000D+00 E= 2.679175D+00 22654 MO Center= 1.8D-17, -7.2D-17, 5.1D-17, r^2= 4.1D-01 22655 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22656 ----- ------------ --------------- ----- ------------ --------------- 22657 12 1.258173 1 Ne dxz 11 -0.829251 1 Ne dxy 22658 13 -0.437935 1 Ne dyy 10 0.383772 1 Ne dxx 22659 14 0.212931 1 Ne dyz 22660 22661 Vector 13 Occ=0.000000D+00 E= 2.679175D+00 22662 MO Center= -4.2D-17, -1.8D-16, -1.0D-16, r^2= 4.1D-01 22663 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22664 ----- ------------ --------------- ----- ------------ --------------- 22665 11 1.289347 1 Ne dxy 12 0.943817 1 Ne dxz 22666 14 -0.524933 1 Ne dyz 15 -0.237844 1 Ne dzz 22667 22668 Vector 14 Occ=0.000000D+00 E= 2.679175D+00 22669 MO Center= 1.1D-17, -4.6D-17, -3.2D-17, r^2= 4.1D-01 22670 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22671 ----- ------------ --------------- ----- ------------ --------------- 22672 15 0.877582 1 Ne dzz 13 -0.713820 1 Ne dyy 22673 14 -0.470851 1 Ne dyz 11 0.381042 1 Ne dxy 22674 10 -0.163762 1 Ne dxx 22675 22676 Vector 15 Occ=0.000000D+00 E= 4.863273D+00 22677 MO Center= -5.3D-18, -2.4D-17, -8.4D-18, r^2= 5.6D-01 22678 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22679 ----- ------------ --------------- ----- ------------ --------------- 22680 3 2.645033 1 Ne s 10 -1.415036 1 Ne dxx 22681 13 -1.415036 1 Ne dyy 15 -1.415036 1 Ne dzz 22682 1 -0.439472 1 Ne s 2 0.396826 1 Ne s 22683 22684 ----------------------- 22685 Performance information 22686 ----------------------- 22687 22688 Timer overhead = 5.00D-07 seconds/call 22689 22690 Nr. of calls CPU time (s) Wall time (s) GFlops 22691 --------------- ------------------- ------------------------------ ------------------- 22692Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 22693dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.23E-4 2.24E-4 4.48E-5 0.0 0.0 0.0 22694dft: gues 1 1 1 2.00E-2 2.12E-2 2.30E-2 2.33E-2 2.33E-2 2.33E-2 2.33E-2 0.0 0.0 0.0 22695dft: xc 5 5 5 6.70E-2 6.87E-2 7.10E-2 7.22E-2 7.22E-2 7.22E-2 1.44E-2 0.0 0.0 0.0 22696dft:xcrho 35 42 45 2.00E-3 4.75E-3 7.00E-3 4.93E-3 5.02E-3 5.12E-3 1.14E-4 0.0 0.0 0.0 22697dft:tabcd 35 42 45 4.00E-3 6.50E-3 8.00E-3 6.28E-3 6.41E-3 6.56E-3 1.46E-4 0.0 0.0 0.0 22698dft:ebf 35 42 45 6.00E-3 7.75E-3 1.30E-2 6.08E-3 6.30E-3 6.68E-3 1.48E-4 0.0 0.0 0.0 22699dft:excf 35 42 45 8.00E-3 9.75E-3 1.10E-2 1.08E-2 1.10E-2 1.11E-2 2.47E-4 0.0 0.0 0.0 22700dft:diag 6 6 6 0.0 0.0 0.0 2.93E-4 2.93E-4 2.93E-4 4.88E-5 0.0 0.0 0.0 22701dft:vcoul 5 5 5 0.0 0.0 0.0 3.46E-5 3.67E-5 3.98E-5 7.96E-6 0.0 0.0 0.0 22702dft:bld12 5 5 5 0.0 0.0 0.0 4.65E-4 4.65E-4 4.66E-4 9.32E-5 0.0 0.0 0.0 22703dft:diis 5 5 5 2.00E-3 2.25E-3 3.00E-3 1.70E-3 1.70E-3 1.70E-3 3.40E-4 0.0 0.0 0.0 22704dft:fockb 5 5 5 6.70E-2 6.87E-2 7.10E-2 7.26E-2 7.26E-2 7.26E-2 1.45E-2 0.0 0.0 0.0 22705dft:dgemm 41 41 41 9.99E-4 1.50E-3 2.00E-3 9.97E-4 1.04E-3 1.06E-3 2.57E-5 0.0 0.0 0.0 22706dft:scfen 1 1 1 2.00E-3 2.00E-3 2.00E-3 2.41E-3 2.41E-3 2.41E-3 2.41E-3 0.0 0.0 0.0 22707dft:scf 1 1 1 9.40E-2 9.72E-2 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 22708dft:total 1 1 1 0.10 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 22709 22710 The average no. of pstat calls per process was 2.49D+02 22711 with a timing overhead of 1.24D-04s 22712 22713 22714 Task times cpu: 0.1s wall: 0.1s 22715 22716 22717 NWChem Input Module 22718 ------------------- 22719 22720 22721 22722 NWChem DFT Module 22723 ----------------- 22724 22725 22726 22727 22728 Summary of "ao basis" -> "ao basis" (cartesian) 22729 ------------------------------------------------------------------------------ 22730 Tag Description Shells Functions and Types 22731 ---------------- ------------------------------ ------ --------------------- 22732 Ne user specified 6 15 3s2p1d 22733 22734 22735 Caching 1-el integrals 22736 22737 General Information 22738 ------------------- 22739 SCF calculation type: DFT 22740 Wavefunction type: closed shell. 22741 No. of atoms : 1 22742 No. of electrons : 10 22743 Alpha electrons : 5 22744 Beta electrons : 5 22745 Charge : 0 22746 Spin multiplicity: 1 22747 Use of symmetry is: off; symmetry adaption is: off 22748 Maximum number of iterations: 30 22749 AO basis - number of functions: 15 22750 number of shells: 6 22751 Convergence on energy requested: 1.00D-06 22752 Convergence on density requested: 1.00D-05 22753 Convergence on gradient requested: 5.00D-04 22754 22755 XC Information 22756 -------------- 22757 Slater Exchange Functional 1.000 local 22758 VWN V Correlation Functional 1.000 local 22759 22760 Grid Information 22761 ---------------- 22762 Grid used for XC integration: medium 22763 Radial quadrature: Mura-Knowles 22764 Angular quadrature: Lebedev. 22765 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 22766 --- ---------- --------- --------- --------- 22767 Ne 0.50 49 3.0 434 22768 Grid pruning is: on 22769 Number of quadrature shells: 49 22770 Spatial weights used: Erf1 22771 22772 Convergence Information 22773 ----------------------- 22774 Convergence aids based upon iterative change in 22775 total energy or number of iterations. 22776 Levelshifting, if invoked, occurs when the 22777 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 22778 DIIS, if invoked, will attempt to extrapolate 22779 using up to (NFOCK): 10 stored Fock matrices. 22780 22781 Damping( 0%) Levelshifting(0.5) DIIS 22782 --------------- ------------------- --------------- 22783 dE on: start ASAP start 22784 dE off: 2 iters 30 iters 30 iters 22785 22786 22787 Screening Tolerance Information 22788 ------------------------------- 22789 Density screening/tol_rho: 1.00D-10 22790 AO Gaussian exp screening on grid/accAOfunc: 14 22791 CD Gaussian exp screening on grid/accCDfunc: 20 22792 XC Gaussian exp screening on grid/accXCfunc: 20 22793 Schwarz screening/accCoul: 1.00D-08 22794 22795 ================================== 22796 === Current Density Functional === 22797 ================================== 22798 22799 0.21000000 Hartree-Fock Exchange 22800 1.00000000 B97-2 (PJ Wilson, TJ Bradley, DJ Tozer, J.Chem.Phys. 115, 9233 (2001) doi:10.1063/1.1412605) 22801 22802 Superposition of Atomic Density Guess 22803 ------------------------------------- 22804 22805 Sum of atomic energies: -128.50462544 22806 22807 Non-variational initial energy 22808 ------------------------------ 22809 22810 Total energy = -128.504625 22811 1-e energy = -182.542959 22812 2-e energy = 54.038334 22813 HOMO = -0.852610 22814 LUMO = 1.078259 22815 22816 Time after variat. SCF: 7.9 22817 Time prior to 1st pass: 7.9 22818 22819 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 22820 Record size in doubles = 12289 No. of grid_pts per rec = 3070 22821 Max. records in memory = 3 Max. recs in file = 253312716 22822 22823 22824 Memory utilization after 1st SCF pass: 22825 Heap Space remaining (MW): 13.07 13069003 22826 Stack Space remaining (MW): 13.11 13107024 22827 22828 convergence iter energy DeltaE RMS-Dens Diis-err time 22829 ---------------- ----- ----------------- --------- --------- --------- ------ 22830 d= 0,ls=0.0,diis 1 -128.9197944205 -1.29D+02 2.50D-03 4.20D-02 7.9 22831 d= 0,ls=0.0,diis 2 -128.9201765105 -3.82D-04 4.14D-04 7.04D-05 7.9 22832 d= 0,ls=0.0,diis 3 -128.9201766825 -1.72D-07 2.10D-04 6.92D-05 7.9 22833 d= 0,ls=0.0,diis 4 -128.9201816204 -4.94D-06 2.52D-06 3.01D-09 7.9 22834 d= 0,ls=0.0,diis 5 -128.9201816207 -3.07D-10 1.72D-07 5.08D-11 7.9 22835 22836 22837 Total DFT energy = -128.920181620731 22838 One electron energy = -182.533015583644 22839 Coulomb energy = 66.086878899978 22840 Exchange-Corr. energy = -12.474044937065 22841 Nuclear repulsion energy = 0.000000000000 22842 22843 Numeric. integr. density = 9.999999393072 22844 22845 Total iterative time = 0.1s 22846 22847 22848 22849 DFT Final Molecular Orbital Analysis 22850 ------------------------------------ 22851 22852 Vector 1 Occ=2.000000D+00 E=-3.096301D+01 22853 MO Center= 2.6D-18, 3.8D-18, -2.2D-19, r^2= 9.5D-03 22854 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22855 ----- ------------ --------------- ----- ------------ --------------- 22856 1 0.999401 1 Ne s 22857 22858 Vector 2 Occ=2.000000D+00 E=-1.465920D+00 22859 MO Center= -5.1D-17, 5.8D-18, -9.6D-17, r^2= 2.7D-01 22860 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22861 ----- ------------ --------------- ----- ------------ --------------- 22862 2 0.572590 1 Ne s 3 0.509778 1 Ne s 22863 1 -0.258748 1 Ne s 22864 22865 Vector 3 Occ=2.000000D+00 E=-5.700354D-01 22866 MO Center= -4.3D-17, 1.9D-17, 7.1D-17, r^2= 3.5D-01 22867 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22868 ----- ------------ --------------- ----- ------------ --------------- 22869 6 0.600038 1 Ne pz 4 -0.510080 1 Ne px 22870 9 0.243159 1 Ne pz 7 -0.206705 1 Ne px 22871 5 -0.175411 1 Ne py 22872 22873 Vector 4 Occ=2.000000D+00 E=-5.700354D-01 22874 MO Center= 8.4D-17, 8.2D-17, 8.5D-17, r^2= 3.5D-01 22875 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22876 ----- ------------ --------------- ----- ------------ --------------- 22877 4 0.570267 1 Ne px 6 0.539366 1 Ne pz 22878 7 0.231095 1 Ne px 9 0.218572 1 Ne pz 22879 5 0.186752 1 Ne py 22880 22881 Vector 5 Occ=2.000000D+00 E=-5.700354D-01 22882 MO Center= 2.0D-17, 3.5D-17, 2.8D-17, r^2= 3.5D-01 22883 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22884 ----- ------------ --------------- ----- ------------ --------------- 22885 5 0.765083 1 Ne py 8 0.310042 1 Ne py 22886 4 -0.256145 1 Ne px 22887 22888 Vector 6 Occ=0.000000D+00 E= 8.488201D-01 22889 MO Center= -1.2D-17, 4.1D-16, 5.3D-17, r^2= 1.1D+00 22890 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22891 ----- ------------ --------------- ----- ------------ --------------- 22892 8 1.075352 1 Ne py 5 -0.783510 1 Ne py 22893 22894 Vector 7 Occ=0.000000D+00 E= 8.488201D-01 22895 MO Center= 8.0D-16, 2.5D-17, -5.5D-16, r^2= 1.1D+00 22896 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22897 ----- ------------ --------------- ----- ------------ --------------- 22898 7 0.883758 1 Ne px 4 -0.643913 1 Ne px 22899 9 -0.615318 1 Ne pz 6 0.448325 1 Ne pz 22900 22901 Vector 8 Occ=0.000000D+00 E= 8.488201D-01 22902 MO Center= -4.2D-16, 5.9D-17, -5.5D-16, r^2= 1.1D+00 22903 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22904 ----- ------------ --------------- ----- ------------ --------------- 22905 9 0.882208 1 Ne pz 6 -0.642783 1 Ne pz 22906 7 0.615006 1 Ne px 4 -0.448098 1 Ne px 22907 22908 Vector 9 Occ=0.000000D+00 E= 1.111846D+00 22909 MO Center= -5.1D-16, -4.2D-16, 1.2D-15, r^2= 9.3D-01 22910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22911 ----- ------------ --------------- ----- ------------ --------------- 22912 3 2.623812 1 Ne s 2 -1.476478 1 Ne s 22913 10 -0.546351 1 Ne dxx 13 -0.546351 1 Ne dyy 22914 15 -0.546351 1 Ne dzz 22915 22916 Vector 10 Occ=0.000000D+00 E= 2.672561D+00 22917 MO Center= -3.5D-18, 1.7D-17, 5.4D-18, r^2= 4.1D-01 22918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22919 ----- ------------ --------------- ----- ------------ --------------- 22920 12 1.560050 1 Ne dxz 11 -0.663123 1 Ne dxy 22921 13 0.188167 1 Ne dyy 22922 22923 Vector 11 Occ=0.000000D+00 E= 2.672561D+00 22924 MO Center= 1.8D-17, -6.9D-17, 6.7D-18, r^2= 4.1D-01 22925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22926 ----- ------------ --------------- ----- ------------ --------------- 22927 14 1.685717 1 Ne dyz 10 -0.206899 1 Ne dxx 22928 22929 Vector 12 Occ=0.000000D+00 E= 2.672561D+00 22930 MO Center= -5.4D-17, 7.8D-17, -1.0D-17, r^2= 4.1D-01 22931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22932 ----- ------------ --------------- ----- ------------ --------------- 22933 11 0.959975 1 Ne dxy 13 -0.681168 1 Ne dyy 22934 12 0.677001 1 Ne dxz 10 0.566402 1 Ne dxx 22935 14 0.155479 1 Ne dyz 22936 22937 Vector 13 Occ=0.000000D+00 E= 2.672561D+00 22938 MO Center= 1.7D-16, 1.8D-16, -4.8D-17, r^2= 4.1D-01 22939 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22940 ----- ------------ --------------- ----- ------------ --------------- 22941 11 1.192297 1 Ne dxy 13 0.683810 1 Ne dyy 22942 15 -0.474411 1 Ne dzz 12 0.245422 1 Ne dxz 22943 14 -0.212548 1 Ne dyz 10 -0.209400 1 Ne dxx 22944 22945 Vector 14 Occ=0.000000D+00 E= 2.672561D+00 22946 MO Center= 1.4D-16, -4.1D-17, -3.6D-17, r^2= 4.1D-01 22947 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22948 ----- ------------ --------------- ----- ------------ --------------- 22949 15 0.867196 1 Ne dzz 10 -0.762019 1 Ne dxx 22950 11 0.459266 1 Ne dxy 14 -0.263810 1 Ne dyz 22951 12 0.178751 1 Ne dxz 22952 22953 Vector 15 Occ=0.000000D+00 E= 4.863969D+00 22954 MO Center= -2.5D-17, -6.5D-19, 1.4D-17, r^2= 5.6D-01 22955 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22956 ----- ------------ --------------- ----- ------------ --------------- 22957 3 2.651676 1 Ne s 10 -1.416351 1 Ne dxx 22958 13 -1.416351 1 Ne dyy 15 -1.416351 1 Ne dzz 22959 1 -0.439696 1 Ne s 2 0.393632 1 Ne s 22960 22961 ----------------------- 22962 Performance information 22963 ----------------------- 22964 22965 Timer overhead = 4.00D-07 seconds/call 22966 22967 Nr. of calls CPU time (s) Wall time (s) GFlops 22968 --------------- ------------------- ------------------------------ ------------------- 22969Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 22970dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.25E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 22971dft: gues 1 1 1 2.20E-2 2.30E-2 2.40E-2 2.33E-2 2.33E-2 2.33E-2 2.33E-2 0.0 0.0 0.0 22972dft: xc 5 5 5 6.50E-2 6.85E-2 7.10E-2 7.25E-2 7.25E-2 7.25E-2 1.45E-2 0.0 0.0 0.0 22973dft:xcrho 35 42 50 2.00E-3 4.75E-3 8.00E-3 4.85E-3 5.01E-3 5.28E-3 1.06E-4 0.0 0.0 0.0 22974dft:tabcd 35 42 50 2.00E-3 5.00E-3 9.00E-3 6.21E-3 6.38E-3 6.63E-3 1.33E-4 0.0 0.0 0.0 22975dft:ebf 35 42 50 1.00E-3 6.00E-3 1.00E-2 5.99E-3 6.32E-3 6.91E-3 1.38E-4 0.0 0.0 0.0 22976dft:excf 35 42 50 9.00E-3 1.10E-2 1.30E-2 1.07E-2 1.10E-2 1.14E-2 2.28E-4 0.0 0.0 0.0 22977dft:diag 6 6 6 2.00E-3 2.00E-3 2.00E-3 2.97E-4 2.97E-4 2.99E-4 4.98E-5 0.0 0.0 0.0 22978dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.62E-5 3.70E-5 7.39E-6 0.0 0.0 0.0 22979dft:bld12 5 5 5 0.0 0.0 0.0 4.65E-4 4.65E-4 4.66E-4 9.32E-5 0.0 0.0 0.0 22980dft:diis 5 5 5 0.0 0.0 0.0 1.67E-3 1.67E-3 1.67E-3 3.35E-4 0.0 0.0 0.0 22981dft:fockb 5 5 5 6.50E-2 6.85E-2 7.10E-2 7.29E-2 7.29E-2 7.29E-2 1.46E-2 0.0 0.0 0.0 22982dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 9.94E-4 1.03E-3 1.04E-3 2.55E-5 0.0 0.0 0.0 22983dft:scfen 1 1 1 1.00E-3 1.75E-3 2.00E-3 2.40E-3 2.40E-3 2.40E-3 2.40E-3 0.0 0.0 0.0 22984dft:scf 1 1 1 9.30E-2 9.82E-2 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 22985dft:total 1 1 1 0.10 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 22986 22987 The average no. of pstat calls per process was 2.49D+02 22988 with a timing overhead of 9.96D-05s 22989 22990 22991 Task times cpu: 0.1s wall: 0.1s 22992 22993 22994 NWChem Input Module 22995 ------------------- 22996 22997 22998 22999 NWChem DFT Module 23000 ----------------- 23001 23002 23003 23004 23005 Summary of "ao basis" -> "ao basis" (cartesian) 23006 ------------------------------------------------------------------------------ 23007 Tag Description Shells Functions and Types 23008 ---------------- ------------------------------ ------ --------------------- 23009 Ne user specified 6 15 3s2p1d 23010 23011 23012 Caching 1-el integrals 23013 23014 General Information 23015 ------------------- 23016 SCF calculation type: DFT 23017 Wavefunction type: closed shell. 23018 No. of atoms : 1 23019 No. of electrons : 10 23020 Alpha electrons : 5 23021 Beta electrons : 5 23022 Charge : 0 23023 Spin multiplicity: 1 23024 Use of symmetry is: off; symmetry adaption is: off 23025 Maximum number of iterations: 30 23026 AO basis - number of functions: 15 23027 number of shells: 6 23028 Convergence on energy requested: 1.00D-06 23029 Convergence on density requested: 1.00D-05 23030 Convergence on gradient requested: 5.00D-04 23031 23032 XC Information 23033 -------------- 23034 Slater Exchange Functional 1.000 local 23035 VWN V Correlation Functional 1.000 local 23036 23037 Grid Information 23038 ---------------- 23039 Grid used for XC integration: medium 23040 Radial quadrature: Mura-Knowles 23041 Angular quadrature: Lebedev. 23042 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 23043 --- ---------- --------- --------- --------- 23044 Ne 0.50 49 3.0 434 23045 Grid pruning is: on 23046 Number of quadrature shells: 49 23047 Spatial weights used: Erf1 23048 23049 Convergence Information 23050 ----------------------- 23051 Convergence aids based upon iterative change in 23052 total energy or number of iterations. 23053 Levelshifting, if invoked, occurs when the 23054 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 23055 DIIS, if invoked, will attempt to extrapolate 23056 using up to (NFOCK): 10 stored Fock matrices. 23057 23058 Damping( 0%) Levelshifting(0.5) DIIS 23059 --------------- ------------------- --------------- 23060 dE on: start ASAP start 23061 dE off: 2 iters 30 iters 30 iters 23062 23063 23064 Screening Tolerance Information 23065 ------------------------------- 23066 Density screening/tol_rho: 1.00D-10 23067 AO Gaussian exp screening on grid/accAOfunc: 14 23068 CD Gaussian exp screening on grid/accCDfunc: 20 23069 XC Gaussian exp screening on grid/accXCfunc: 20 23070 Schwarz screening/accCoul: 1.00D-08 23071 23072 ================================== 23073 === Current Density Functional === 23074 ================================== 23075 23076 0.26928800 Hartree-Fock Exchange 23077 1.00000000 B97-3 (TW Keal, DJ Tozer, J.Chem.Phys. 123, 121103 (2005) doi:10.1063/1.2061227) 23078 23079 Superposition of Atomic Density Guess 23080 ------------------------------------- 23081 23082 Sum of atomic energies: -128.50462544 23083 23084 Non-variational initial energy 23085 ------------------------------ 23086 23087 Total energy = -128.504625 23088 1-e energy = -182.542959 23089 2-e energy = 54.038334 23090 HOMO = -0.852610 23091 LUMO = 1.078259 23092 23093 Time after variat. SCF: 8.0 23094 Time prior to 1st pass: 8.0 23095 23096 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 23097 Record size in doubles = 12289 No. of grid_pts per rec = 3070 23098 Max. records in memory = 3 Max. recs in file = 253312716 23099 23100 23101 Memory utilization after 1st SCF pass: 23102 Heap Space remaining (MW): 13.07 13069003 23103 Stack Space remaining (MW): 13.11 13107024 23104 23105 convergence iter energy DeltaE RMS-Dens Diis-err time 23106 ---------------- ----- ----------------- --------- --------- --------- ------ 23107 d= 0,ls=0.0,diis 1 -128.9128018466 -1.29D+02 4.10D-03 3.71D-02 8.0 23108 d= 0,ls=0.0,diis 2 -128.9131529714 -3.51D-04 2.20D-03 2.56D-03 8.0 23109 d= 0,ls=0.0,diis 3 -128.9132309581 -7.80D-05 9.62D-04 1.45D-03 8.0 23110 d= 0,ls=0.0,diis 4 -128.9133351741 -1.04D-04 2.86D-06 8.96D-09 8.0 23111 d= 0,ls=0.0,diis 5 -128.9133351748 -6.71D-10 8.25D-08 1.29D-11 8.0 23112 23113 23114 Total DFT energy = -128.913335174782 23115 One electron energy = -182.435580452047 23116 Coulomb energy = 65.975828123043 23117 Exchange-Corr. energy = -12.453582845778 23118 Nuclear repulsion energy = 0.000000000000 23119 23120 Numeric. integr. density = 9.999999381085 23121 23122 Total iterative time = 0.1s 23123 23124 23125 23126 DFT Final Molecular Orbital Analysis 23127 ------------------------------------ 23128 23129 Vector 1 Occ=2.000000D+00 E=-3.110752D+01 23130 MO Center= 1.6D-18, 1.3D-18, 4.4D-20, r^2= 9.5D-03 23131 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23132 ----- ------------ --------------- ----- ------------ --------------- 23133 1 0.999527 1 Ne s 23134 23135 Vector 2 Occ=2.000000D+00 E=-1.502353D+00 23136 MO Center= 7.8D-17, -9.1D-18, 1.0D-18, r^2= 2.7D-01 23137 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23138 ----- ------------ --------------- ----- ------------ --------------- 23139 2 0.572323 1 Ne s 3 0.513192 1 Ne s 23140 1 -0.259021 1 Ne s 23141 23142 Vector 3 Occ=2.000000D+00 E=-5.929172D-01 23143 MO Center= -7.0D-18, 1.5D-17, 2.1D-17, r^2= 3.5D-01 23144 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23145 ----- ------------ --------------- ----- ------------ --------------- 23146 6 0.779652 1 Ne pz 9 0.319985 1 Ne pz 23147 5 0.152389 1 Ne py 23148 23149 Vector 4 Occ=2.000000D+00 E=-5.929172D-01 23150 MO Center= -6.1D-17, 8.3D-17, -3.6D-17, r^2= 3.5D-01 23151 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23152 ----- ------------ --------------- ----- ------------ --------------- 23153 5 0.680078 1 Ne py 4 -0.382840 1 Ne px 23154 8 0.279118 1 Ne py 6 -0.195297 1 Ne pz 23155 7 -0.157125 1 Ne px 23156 23157 Vector 5 Occ=2.000000D+00 E=-5.929172D-01 23158 MO Center= -4.8D-17, -5.5D-17, -3.8D-18, r^2= 3.5D-01 23159 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23160 ----- ------------ --------------- ----- ------------ --------------- 23161 4 0.696070 1 Ne px 5 0.401852 1 Ne py 23162 7 0.285681 1 Ne px 8 0.164928 1 Ne py 23163 23164 Vector 6 Occ=0.000000D+00 E= 8.503479D-01 23165 MO Center= -5.6D-16, -8.6D-16, -2.7D-16, r^2= 1.1D+00 23166 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23167 ----- ------------ --------------- ----- ------------ --------------- 23168 8 0.868030 1 Ne py 5 -0.634972 1 Ne py 23169 7 0.578064 1 Ne px 4 -0.422859 1 Ne px 23170 9 0.264648 1 Ne pz 6 -0.193593 1 Ne pz 23171 23172 Vector 7 Occ=0.000000D+00 E= 8.503479D-01 23173 MO Center= 3.7D-16, -2.9D-16, 1.8D-16, r^2= 1.1D+00 23174 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23175 ----- ------------ --------------- ----- ------------ --------------- 23176 7 0.774870 1 Ne px 8 -0.635454 1 Ne py 23177 4 -0.566825 1 Ne px 5 0.464841 1 Ne py 23178 9 0.391721 1 Ne pz 6 -0.286548 1 Ne pz 23179 23180 Vector 8 Occ=0.000000D+00 E= 8.503479D-01 23181 MO Center= 1.6D-16, -2.6D-17, -3.6D-16, r^2= 1.1D+00 23182 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23183 ----- ------------ --------------- ----- ------------ --------------- 23184 9 0.966534 1 Ne pz 6 -0.707029 1 Ne pz 23185 7 -0.472324 1 Ne px 4 0.345509 1 Ne px 23186 23187 Vector 9 Occ=0.000000D+00 E= 1.109480D+00 23188 MO Center= 3.1D-18, 1.1D-15, 4.7D-16, r^2= 9.3D-01 23189 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23190 ----- ------------ --------------- ----- ------------ --------------- 23191 3 2.641952 1 Ne s 2 -1.473949 1 Ne s 23192 10 -0.556178 1 Ne dxx 13 -0.556178 1 Ne dyy 23193 15 -0.556178 1 Ne dzz 23194 23195 Vector 10 Occ=0.000000D+00 E= 2.703529D+00 23196 MO Center= 3.1D-17, -5.4D-17, -6.3D-17, r^2= 4.1D-01 23197 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23198 ----- ------------ --------------- ----- ------------ --------------- 23199 14 0.958850 1 Ne dyz 13 -0.739170 1 Ne dyy 23200 10 0.608995 1 Ne dxx 12 -0.368578 1 Ne dxz 23201 11 0.276351 1 Ne dxy 23202 23203 Vector 11 Occ=0.000000D+00 E= 2.703529D+00 23204 MO Center= -2.3D-16, 8.4D-17, -1.3D-16, r^2= 4.1D-01 23205 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23206 ----- ------------ --------------- ----- ------------ --------------- 23207 11 1.010328 1 Ne dxy 14 0.843965 1 Ne dyz 23208 12 -0.586258 1 Ne dxz 13 0.493543 1 Ne dyy 23209 10 -0.466150 1 Ne dxx 23210 23211 Vector 12 Occ=0.000000D+00 E= 2.703529D+00 23212 MO Center= -2.6D-17, 9.2D-17, 6.2D-17, r^2= 4.1D-01 23213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23214 ----- ------------ --------------- ----- ------------ --------------- 23215 14 -1.134774 1 Ne dyz 11 1.079811 1 Ne dxy 23216 12 -0.531781 1 Ne dxz 10 0.293980 1 Ne dxx 23217 13 -0.179526 1 Ne dyy 23218 23219 Vector 13 Occ=0.000000D+00 E= 2.703529D+00 23220 MO Center= -4.2D-18, 5.5D-17, 1.2D-16, r^2= 4.1D-01 23221 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23222 ----- ------------ --------------- ----- ------------ --------------- 23223 12 1.495876 1 Ne dxz 11 0.847571 1 Ne dxy 23224 14 0.164216 1 Ne dyz 23225 23226 Vector 14 Occ=0.000000D+00 E= 2.703529D+00 23227 MO Center= -1.4D-17, 4.6D-17, -3.3D-17, r^2= 4.1D-01 23228 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23229 ----- ------------ --------------- ----- ------------ --------------- 23230 15 0.984238 1 Ne dzz 10 -0.565707 1 Ne dxx 23231 13 -0.418531 1 Ne dyy 14 -0.231631 1 Ne dyz 23232 23233 Vector 15 Occ=0.000000D+00 E= 4.895052D+00 23234 MO Center= -3.1D-18, 1.9D-17, 2.0D-17, r^2= 5.5D-01 23235 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23236 ----- ------------ --------------- ----- ------------ --------------- 23237 3 2.632938 1 Ne s 10 -1.412526 1 Ne dxx 23238 13 -1.412526 1 Ne dyy 15 -1.412526 1 Ne dzz 23239 1 -0.439274 1 Ne s 2 0.403378 1 Ne s 23240 23241 ----------------------- 23242 Performance information 23243 ----------------------- 23244 23245 Timer overhead = 4.00D-07 seconds/call 23246 23247 Nr. of calls CPU time (s) Wall time (s) GFlops 23248 --------------- ------------------- ------------------------------ ------------------- 23249Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 23250dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.23E-4 2.23E-4 4.46E-5 0.0 0.0 0.0 23251dft: gues 1 1 1 2.10E-2 2.30E-2 2.40E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 23252dft: xc 5 5 5 7.40E-2 7.57E-2 7.80E-2 7.85E-2 7.85E-2 7.85E-2 1.57E-2 0.0 0.0 0.0 23253dft:xcrho 30 42 50 3.00E-3 4.25E-3 5.00E-3 4.95E-3 5.03E-3 5.19E-3 1.04E-4 0.0 0.0 0.0 23254dft:tabcd 30 42 50 3.00E-3 5.75E-3 8.00E-3 6.25E-3 6.60E-3 7.16E-3 1.43E-4 0.0 0.0 0.0 23255dft:ebf 30 42 50 5.00E-3 7.25E-3 9.00E-3 5.97E-3 6.36E-3 7.16E-3 1.43E-4 0.0 0.0 0.0 23256dft:excf 30 42 50 1.60E-2 1.65E-2 1.70E-2 1.53E-2 1.57E-2 1.63E-2 3.25E-4 0.0 0.0 0.0 23257dft:diag 6 6 6 0.0 0.0 0.0 2.89E-4 2.90E-4 2.92E-4 4.87E-5 0.0 0.0 0.0 23258dft:vcoul 5 5 5 0.0 0.0 0.0 3.53E-5 3.70E-5 3.81E-5 7.63E-6 0.0 0.0 0.0 23259dft:bld12 5 5 5 0.0 0.0 0.0 4.68E-4 4.69E-4 4.69E-4 9.38E-5 0.0 0.0 0.0 23260dft:diis 5 5 5 1.00E-3 1.50E-3 2.00E-3 1.68E-3 1.68E-3 1.69E-3 3.37E-4 0.0 0.0 0.0 23261dft:fockb 5 5 5 7.40E-2 7.57E-2 7.80E-2 7.89E-2 7.89E-2 7.89E-2 1.58E-2 0.0 0.0 0.0 23262dft:dgemm 41 41 41 1.00E-3 1.50E-3 2.00E-3 9.99E-4 1.04E-3 1.05E-3 2.57E-5 0.0 0.0 0.0 23263dft:scfen 1 1 1 1.00E-3 1.50E-3 2.00E-3 2.44E-3 2.44E-3 2.44E-3 2.44E-3 0.0 0.0 0.0 23264dft:scf 1 1 1 0.10 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 23265dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 23266 23267 The average no. of pstat calls per process was 2.49D+02 23268 with a timing overhead of 9.96D-05s 23269 23270 23271 Task times cpu: 0.1s wall: 0.1s 23272 23273 23274 NWChem Input Module 23275 ------------------- 23276 23277 23278 23279 NWChem DFT Module 23280 ----------------- 23281 23282 23283 23284 23285 Summary of "ao basis" -> "ao basis" (cartesian) 23286 ------------------------------------------------------------------------------ 23287 Tag Description Shells Functions and Types 23288 ---------------- ------------------------------ ------ --------------------- 23289 Ne user specified 6 15 3s2p1d 23290 23291 23292 Caching 1-el integrals 23293 23294 General Information 23295 ------------------- 23296 SCF calculation type: DFT 23297 Wavefunction type: closed shell. 23298 No. of atoms : 1 23299 No. of electrons : 10 23300 Alpha electrons : 5 23301 Beta electrons : 5 23302 Charge : 0 23303 Spin multiplicity: 1 23304 Use of symmetry is: off; symmetry adaption is: off 23305 Maximum number of iterations: 30 23306 AO basis - number of functions: 15 23307 number of shells: 6 23308 Convergence on energy requested: 1.00D-06 23309 Convergence on density requested: 1.00D-05 23310 Convergence on gradient requested: 5.00D-04 23311 23312 XC Information 23313 -------------- 23314 Slater Exchange Functional 1.000 local 23315 VWN V Correlation Functional 1.000 local 23316 23317 Grid Information 23318 ---------------- 23319 Grid used for XC integration: medium 23320 Radial quadrature: Mura-Knowles 23321 Angular quadrature: Lebedev. 23322 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 23323 --- ---------- --------- --------- --------- 23324 Ne 0.50 49 3.0 434 23325 Grid pruning is: on 23326 Number of quadrature shells: 49 23327 Spatial weights used: Erf1 23328 23329 Convergence Information 23330 ----------------------- 23331 Convergence aids based upon iterative change in 23332 total energy or number of iterations. 23333 Levelshifting, if invoked, occurs when the 23334 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 23335 DIIS, if invoked, will attempt to extrapolate 23336 using up to (NFOCK): 10 stored Fock matrices. 23337 23338 Damping( 0%) Levelshifting(0.5) DIIS 23339 --------------- ------------------- --------------- 23340 dE on: start ASAP start 23341 dE off: 2 iters 30 iters 30 iters 23342 23343 23344 Screening Tolerance Information 23345 ------------------------------- 23346 Density screening/tol_rho: 1.00D-10 23347 AO Gaussian exp screening on grid/accAOfunc: 14 23348 CD Gaussian exp screening on grid/accCDfunc: 20 23349 XC Gaussian exp screening on grid/accXCfunc: 20 23350 Schwarz screening/accCoul: 1.00D-08 23351 23352 ================================== 23353 === Current Density Functional === 23354 ================================== 23355 23356 1.00000000 B97-D (S Grimme, J.Comp.Chem. 27, 1787 (2006) doi:10.1002/jcc.20495) 23357 GRIMME D2 Correction type 23358 1.25000000 C6 coefficient 23359 20.00000000 Alpha damping parameter 23360 23361 Superposition of Atomic Density Guess 23362 ------------------------------------- 23363 23364 Sum of atomic energies: -128.50462544 23365 23366 Non-variational initial energy 23367 ------------------------------ 23368 23369 Total energy = -128.504625 23370 1-e energy = -182.542959 23371 2-e energy = 54.038334 23372 HOMO = -0.852610 23373 LUMO = 1.078259 23374 23375 Time after variat. SCF: 8.1 23376 Time prior to 1st pass: 8.1 23377 23378 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 23379 Record size in doubles = 12289 No. of grid_pts per rec = 3070 23380 Max. records in memory = 3 Max. recs in file = 253312716 23381 23382 23383 Memory utilization after 1st SCF pass: 23384 Heap Space remaining (MW): 13.07 13069003 23385 Stack Space remaining (MW): 13.11 13107024 23386 23387 convergence iter energy DeltaE RMS-Dens Diis-err time 23388 ---------------- ----- ----------------- --------- --------- --------- ------ 23389 d= 0,ls=0.0,diis 1 -128.9014715456 -1.29D+02 3.72D-03 8.27D-02 8.1 23390 d= 0,ls=0.0,diis 2 -128.9022520433 -7.80D-04 2.32D-04 3.31D-05 8.1 23391 d= 0,ls=0.0,diis 3 -128.9022515680 4.75D-07 1.34D-04 2.61D-05 8.1 23392 d= 0,ls=0.0,diis 4 -128.9022534395 -1.87D-06 5.43D-06 4.51D-08 8.1 23393 d= 0,ls=0.0,diis 5 -128.9022534428 -3.31D-09 6.20D-09 5.94D-14 8.2 23394 23395 23396 Total DFT energy = -128.902253442848 23397 One electron energy = -182.541904135922 23398 Coulomb energy = 66.095331521363 23399 Exchange-Corr. energy = -12.455680828289 23400 Nuclear repulsion energy = 0.000000000000 23401 23402 Numeric. integr. density = 9.999999395911 23403 23404 Total iterative time = 0.1s 23405 23406 23407 23408 DFT Final Molecular Orbital Analysis 23409 ------------------------------------ 23410 23411 Vector 1 Occ=2.000000D+00 E=-3.046993D+01 23412 MO Center= 5.0D-18, 2.7D-19, -3.7D-18, r^2= 9.5D-03 23413 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23414 ----- ------------ --------------- ----- ------------ --------------- 23415 1 0.998964 1 Ne s 23416 23417 Vector 2 Occ=2.000000D+00 E=-1.333205D+00 23418 MO Center= 5.5D-17, -1.9D-17, 5.3D-18, r^2= 2.7D-01 23419 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23420 ----- ------------ --------------- ----- ------------ --------------- 23421 2 0.570027 1 Ne s 3 0.516086 1 Ne s 23422 1 -0.259336 1 Ne s 23423 23424 Vector 3 Occ=2.000000D+00 E=-4.890280D-01 23425 MO Center= 4.0D-17, 4.2D-17, 9.0D-18, r^2= 3.5D-01 23426 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23427 ----- ------------ --------------- ----- ------------ --------------- 23428 6 0.630376 1 Ne pz 5 0.414308 1 Ne py 23429 4 -0.287896 1 Ne px 9 0.254668 1 Ne pz 23430 8 0.167378 1 Ne py 23431 23432 Vector 4 Occ=2.000000D+00 E=-4.890280D-01 23433 MO Center= -5.3D-17, -8.8D-17, 4.3D-17, r^2= 3.5D-01 23434 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23435 ----- ------------ --------------- ----- ------------ --------------- 23436 5 0.687927 1 Ne py 6 -0.333564 1 Ne pz 23437 8 0.277919 1 Ne py 4 0.259618 1 Ne px 23438 23439 Vector 5 Occ=2.000000D+00 E=-4.890280D-01 23440 MO Center= -8.1D-17, -6.7D-18, -3.9D-17, r^2= 3.5D-01 23441 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23442 ----- ------------ --------------- ----- ------------ --------------- 23443 4 0.708254 1 Ne px 6 0.378511 1 Ne pz 23444 7 0.286131 1 Ne px 9 0.152916 1 Ne pz 23445 23446 Vector 6 Occ=0.000000D+00 E= 7.925663D-01 23447 MO Center= 2.6D-17, -3.3D-17, 1.4D-16, r^2= 1.1D+00 23448 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23449 ----- ------------ --------------- ----- ------------ --------------- 23450 9 1.013855 1 Ne pz 6 -0.737994 1 Ne pz 23451 8 -0.319385 1 Ne py 5 0.232483 1 Ne py 23452 7 0.174309 1 Ne px 23453 23454 Vector 7 Occ=0.000000D+00 E= 7.925663D-01 23455 MO Center= 6.9D-16, 2.5D-16, -6.0D-17, r^2= 1.1D+00 23456 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23457 ----- ------------ --------------- ----- ------------ --------------- 23458 7 0.988980 1 Ne px 4 -0.719887 1 Ne px 23459 8 0.425336 1 Ne py 5 -0.309606 1 Ne py 23460 23461 Vector 8 Occ=0.000000D+00 E= 7.925663D-01 23462 MO Center= -4.6D-16, 1.1D-15, 4.2D-16, r^2= 1.1D+00 23463 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23464 ----- ------------ --------------- ----- ------------ --------------- 23465 8 0.936683 1 Ne py 5 -0.681819 1 Ne py 23466 7 -0.389649 1 Ne px 9 0.362065 1 Ne pz 23467 4 0.283629 1 Ne px 6 -0.263550 1 Ne pz 23468 23469 Vector 9 Occ=0.000000D+00 E= 1.058479D+00 23470 MO Center= -3.0D-16, -1.1D-15, -4.7D-16, r^2= 9.2D-01 23471 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23472 ----- ------------ --------------- ----- ------------ --------------- 23473 3 2.604694 1 Ne s 2 -1.480196 1 Ne s 23474 10 -0.536681 1 Ne dxx 13 -0.536681 1 Ne dyy 23475 15 -0.536681 1 Ne dzz 23476 23477 Vector 10 Occ=0.000000D+00 E= 2.585876D+00 23478 MO Center= 1.5D-17, -6.4D-17, 1.0D-16, r^2= 4.1D-01 23479 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23480 ----- ------------ --------------- ----- ------------ --------------- 23481 12 1.312270 1 Ne dxz 11 -1.096251 1 Ne dxy 23482 14 0.264658 1 Ne dyz 23483 23484 Vector 11 Occ=0.000000D+00 E= 2.585876D+00 23485 MO Center= -3.6D-17, -6.1D-17, -5.8D-17, r^2= 4.1D-01 23486 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23487 ----- ------------ --------------- ----- ------------ --------------- 23488 14 1.609246 1 Ne dyz 11 0.482203 1 Ne dxy 23489 10 -0.217440 1 Ne dxx 13 0.189759 1 Ne dyy 23490 23491 Vector 12 Occ=0.000000D+00 E= 2.585876D+00 23492 MO Center= 4.6D-17, -3.7D-17, -3.7D-17, r^2= 4.1D-01 23493 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23494 ----- ------------ --------------- ----- ------------ --------------- 23495 11 1.247105 1 Ne dxy 12 1.121063 1 Ne dxz 23496 14 -0.411683 1 Ne dyz 23497 23498 Vector 13 Occ=0.000000D+00 E= 2.585876D+00 23499 MO Center= -1.3D-16, -1.9D-17, 1.5D-17, r^2= 4.1D-01 23500 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23501 ----- ------------ --------------- ----- ------------ --------------- 23502 13 0.945957 1 Ne dyy 10 -0.671956 1 Ne dxx 23503 14 -0.373098 1 Ne dyz 15 -0.274001 1 Ne dzz 23504 23505 Vector 14 Occ=0.000000D+00 E= 2.585876D+00 23506 MO Center= -7.8D-17, -3.3D-17, 1.9D-17, r^2= 4.1D-01 23507 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23508 ----- ------------ --------------- ----- ------------ --------------- 23509 15 0.960070 1 Ne dzz 10 -0.703203 1 Ne dxx 23510 13 -0.256867 1 Ne dyy 14 -0.177757 1 Ne dyz 23511 23512 Vector 15 Occ=0.000000D+00 E= 4.741883D+00 23513 MO Center= -1.4D-17, -1.4D-17, 9.7D-18, r^2= 5.6D-01 23514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23515 ----- ------------ --------------- ----- ------------ --------------- 23516 3 2.669249 1 Ne s 10 -1.420052 1 Ne dxx 23517 13 -1.420052 1 Ne dyy 15 -1.420052 1 Ne dzz 23518 1 -0.440281 1 Ne s 2 0.383235 1 Ne s 23519 23520 ----------------------- 23521 Performance information 23522 ----------------------- 23523 23524 Timer overhead = 3.00D-07 seconds/call 23525 23526 Nr. of calls CPU time (s) Wall time (s) GFlops 23527 --------------- ------------------- ------------------------------ ------------------- 23528Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 23529dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.25E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 23530dft: gues 1 1 1 2.30E-2 2.32E-2 2.40E-2 2.36E-2 2.36E-2 2.36E-2 2.36E-2 0.0 0.0 0.0 23531dft: xc 5 5 5 5.70E-2 5.95E-2 6.20E-2 6.37E-2 6.37E-2 6.37E-2 1.27E-2 0.0 0.0 0.0 23532dft:xcrho 25 42 55 4.00E-3 5.25E-3 6.00E-3 4.82E-3 5.02E-3 5.17E-3 9.39E-5 0.0 0.0 0.0 23533dft:tabcd 25 42 55 4.00E-3 6.00E-3 9.00E-3 6.29E-3 6.62E-3 7.09E-3 1.29E-4 0.0 0.0 0.0 23534dft:ebf 25 42 55 3.00E-3 5.50E-3 7.00E-3 6.09E-3 6.30E-3 6.52E-3 1.19E-4 0.0 0.0 0.0 23535dft:excf 25 42 55 1.00E-2 1.15E-2 1.30E-2 1.07E-2 1.10E-2 1.15E-2 2.10E-4 0.0 0.0 0.0 23536dft:diag 6 6 6 0.0 7.50E-4 1.00E-3 2.92E-4 2.94E-4 2.96E-4 4.94E-5 0.0 0.0 0.0 23537dft:vcoul 5 5 5 0.0 0.0 0.0 3.46E-5 3.59E-5 3.72E-5 7.44E-6 0.0 0.0 0.0 23538dft:bld12 5 5 5 0.0 0.0 0.0 4.69E-4 4.70E-4 4.71E-4 9.42E-5 0.0 0.0 0.0 23539dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.69E-3 1.69E-3 1.69E-3 3.38E-4 0.0 0.0 0.0 23540dft:fockb 5 5 5 5.70E-2 5.95E-2 6.20E-2 6.41E-2 6.41E-2 6.41E-2 1.28E-2 0.0 0.0 0.0 23541dft:dgemm 41 41 41 0.0 0.0 0.0 9.89E-4 1.03E-3 1.04E-3 2.54E-5 0.0 0.0 0.0 23542dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 2.42E-3 2.42E-3 2.42E-3 2.42E-3 0.0 0.0 0.0 23543dft:scf 1 1 1 8.70E-2 9.00E-2 9.40E-2 9.48E-2 9.48E-2 9.48E-2 9.48E-2 0.0 0.0 0.0 23544dft:total 1 1 1 0.10 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 23545 23546 The average no. of pstat calls per process was 2.49D+02 23547 with a timing overhead of 7.47D-05s 23548 23549 23550 Task times cpu: 0.1s wall: 0.1s 23551 23552 23553 NWChem Input Module 23554 ------------------- 23555 23556 23557 23558 NWChem DFT Module 23559 ----------------- 23560 23561 23562 23563 23564 Summary of "ao basis" -> "ao basis" (cartesian) 23565 ------------------------------------------------------------------------------ 23566 Tag Description Shells Functions and Types 23567 ---------------- ------------------------------ ------ --------------------- 23568 Ne user specified 6 15 3s2p1d 23569 23570 23571 Caching 1-el integrals 23572 23573 General Information 23574 ------------------- 23575 SCF calculation type: DFT 23576 Wavefunction type: closed shell. 23577 No. of atoms : 1 23578 No. of electrons : 10 23579 Alpha electrons : 5 23580 Beta electrons : 5 23581 Charge : 0 23582 Spin multiplicity: 1 23583 Use of symmetry is: off; symmetry adaption is: off 23584 Maximum number of iterations: 30 23585 AO basis - number of functions: 15 23586 number of shells: 6 23587 Convergence on energy requested: 1.00D-06 23588 Convergence on density requested: 1.00D-05 23589 Convergence on gradient requested: 5.00D-04 23590 23591 XC Information 23592 -------------- 23593 Slater Exchange Functional 1.000 local 23594 VWN V Correlation Functional 1.000 local 23595 23596 Grid Information 23597 ---------------- 23598 Grid used for XC integration: medium 23599 Radial quadrature: Mura-Knowles 23600 Angular quadrature: Lebedev. 23601 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 23602 --- ---------- --------- --------- --------- 23603 Ne 0.50 49 3.0 434 23604 Grid pruning is: on 23605 Number of quadrature shells: 49 23606 Spatial weights used: Erf1 23607 23608 Convergence Information 23609 ----------------------- 23610 Convergence aids based upon iterative change in 23611 total energy or number of iterations. 23612 Levelshifting, if invoked, occurs when the 23613 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 23614 DIIS, if invoked, will attempt to extrapolate 23615 using up to (NFOCK): 10 stored Fock matrices. 23616 23617 Damping( 0%) Levelshifting(0.5) DIIS 23618 --------------- ------------------- --------------- 23619 dE on: start ASAP start 23620 dE off: 2 iters 30 iters 30 iters 23621 23622 23623 Screening Tolerance Information 23624 ------------------------------- 23625 Density screening/tol_rho: 1.00D-10 23626 AO Gaussian exp screening on grid/accAOfunc: 14 23627 CD Gaussian exp screening on grid/accCDfunc: 20 23628 XC Gaussian exp screening on grid/accXCfunc: 20 23629 Schwarz screening/accCoul: 1.00D-08 23630 23631 ================================== 23632 === Current Density Functional === 23633 ================================== 23634 23635 1.00000000 B97-GGA1 (AJ Cohen, NC Handy, Chem.Phys.Lett. 316, 160 (2000) doi:10.1016/S0009-2614(99)01273-7) 23636 23637 Superposition of Atomic Density Guess 23638 ------------------------------------- 23639 23640 Sum of atomic energies: -128.50462544 23641 23642 Non-variational initial energy 23643 ------------------------------ 23644 23645 Total energy = -128.504625 23646 1-e energy = -182.542959 23647 2-e energy = 54.038334 23648 HOMO = -0.852610 23649 LUMO = 1.078259 23650 23651 Time after variat. SCF: 8.2 23652 Time prior to 1st pass: 8.2 23653 23654 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 23655 Record size in doubles = 12289 No. of grid_pts per rec = 3070 23656 Max. records in memory = 3 Max. recs in file = 253312716 23657 23658 23659 Memory utilization after 1st SCF pass: 23660 Heap Space remaining (MW): 13.07 13069003 23661 Stack Space remaining (MW): 13.11 13107024 23662 23663 convergence iter energy DeltaE RMS-Dens Diis-err time 23664 ---------------- ----- ----------------- --------- --------- --------- ------ 23665 d= 0,ls=0.0,diis 1 -128.9242266482 -1.29D+02 3.06D-03 7.77D-02 8.2 23666 d= 0,ls=0.0,diis 2 -128.9248689779 -6.42D-04 2.31D-03 1.82D-03 8.2 23667 d= 0,ls=0.0,diis 3 -128.9248392773 2.97D-05 1.20D-03 2.27D-03 8.2 23668 d= 0,ls=0.0,diis 4 -128.9250032829 -1.64D-04 1.53D-06 3.44D-09 8.2 23669 d= 0,ls=0.0,diis 5 -128.9250032832 -2.59D-10 2.01D-08 6.40D-13 8.3 23670 23671 23672 Total DFT energy = -128.925003283171 23673 One electron energy = -182.638629380547 23674 Coulomb energy = 66.206606471086 23675 Exchange-Corr. energy = -12.492980373711 23676 Nuclear repulsion energy = 0.000000000000 23677 23678 Numeric. integr. density = 9.999999406545 23679 23680 Total iterative time = 0.1s 23681 23682 23683 23684 DFT Final Molecular Orbital Analysis 23685 ------------------------------------ 23686 23687 Vector 1 Occ=2.000000D+00 E=-3.044517D+01 23688 MO Center= 3.2D-18, -5.0D-19, -7.3D-19, r^2= 9.5D-03 23689 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23690 ----- ------------ --------------- ----- ------------ --------------- 23691 1 0.998989 1 Ne s 23692 23693 Vector 2 Occ=2.000000D+00 E=-1.341011D+00 23694 MO Center= -4.0D-17, -3.3D-17, 1.1D-17, r^2= 2.7D-01 23695 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23696 ----- ------------ --------------- ----- ------------ --------------- 23697 2 0.572544 1 Ne s 3 0.506459 1 Ne s 23698 1 -0.258661 1 Ne s 23699 23700 Vector 3 Occ=2.000000D+00 E=-4.911287D-01 23701 MO Center= 7.7D-17, 5.7D-17, -3.6D-17, r^2= 3.5D-01 23702 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23703 ----- ------------ --------------- ----- ------------ --------------- 23704 6 0.779705 1 Ne pz 9 0.311410 1 Ne pz 23705 4 -0.207373 1 Ne px 23706 23707 Vector 4 Occ=2.000000D+00 E=-4.911287D-01 23708 MO Center= -3.4D-17, 3.1D-17, -7.7D-17, r^2= 3.5D-01 23709 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23710 ----- ------------ --------------- ----- ------------ --------------- 23711 4 0.766608 1 Ne px 7 0.306179 1 Ne px 23712 6 0.216116 1 Ne pz 23713 23714 Vector 5 Occ=2.000000D+00 E=-4.911287D-01 23715 MO Center= 4.6D-17, 2.3D-17, 1.6D-17, r^2= 3.5D-01 23716 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23717 ----- ------------ --------------- ----- ------------ --------------- 23718 5 0.793754 1 Ne py 8 0.317021 1 Ne py 23719 4 0.156843 1 Ne px 23720 23721 Vector 6 Occ=0.000000D+00 E= 8.086924D-01 23722 MO Center= -2.6D-16, -8.4D-17, 7.7D-16, r^2= 1.1D+00 23723 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23724 ----- ------------ --------------- ----- ------------ --------------- 23725 9 1.034478 1 Ne pz 6 -0.750327 1 Ne pz 23726 7 -0.302392 1 Ne px 4 0.219331 1 Ne px 23727 23728 Vector 7 Occ=0.000000D+00 E= 8.086924D-01 23729 MO Center= 5.2D-16, 3.6D-16, 1.9D-16, r^2= 1.1D+00 23730 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23731 ----- ------------ --------------- ----- ------------ --------------- 23732 7 0.853697 1 Ne px 4 -0.619203 1 Ne px 23733 8 0.603246 1 Ne py 5 -0.437546 1 Ne py 23734 9 0.263546 1 Ne pz 6 -0.191155 1 Ne pz 23735 23736 Vector 8 Occ=0.000000D+00 E= 8.086924D-01 23737 MO Center= 5.3D-16, -8.2D-16, 9.7D-17, r^2= 1.1D+00 23738 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23739 ----- ------------ --------------- ----- ------------ --------------- 23740 8 0.893129 1 Ne py 5 -0.647804 1 Ne py 23741 7 -0.584741 1 Ne px 4 0.424124 1 Ne px 23742 9 -0.150202 1 Ne pz 23743 23744 Vector 9 Occ=0.000000D+00 E= 1.071201D+00 23745 MO Center= -7.8D-16, 5.0D-16, -9.2D-16, r^2= 9.2D-01 23746 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23747 ----- ------------ --------------- ----- ------------ --------------- 23748 3 2.597797 1 Ne s 2 -1.480133 1 Ne s 23749 10 -0.532432 1 Ne dxx 13 -0.532432 1 Ne dyy 23750 15 -0.532432 1 Ne dzz 23751 23752 Vector 10 Occ=0.000000D+00 E= 2.574286D+00 23753 MO Center= 4.0D-17, 6.7D-17, -2.8D-18, r^2= 4.1D-01 23754 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23755 ----- ------------ --------------- ----- ------------ --------------- 23756 14 1.196599 1 Ne dyz 11 0.992341 1 Ne dxy 23757 12 -0.750605 1 Ne dxz 23758 23759 Vector 11 Occ=0.000000D+00 E= 2.574286D+00 23760 MO Center= 1.3D-16, 8.7D-17, 8.0D-17, r^2= 4.1D-01 23761 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23762 ----- ------------ --------------- ----- ------------ --------------- 23763 12 1.466915 1 Ne dxz 14 0.917124 1 Ne dyz 23764 23765 Vector 12 Occ=0.000000D+00 E= 2.574286D+00 23766 MO Center= 5.1D-17, -1.4D-16, -7.3D-17, r^2= 4.1D-01 23767 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23768 ----- ------------ --------------- ----- ------------ --------------- 23769 11 1.231661 1 Ne dxy 14 -0.626884 1 Ne dyz 23770 10 0.489326 1 Ne dxx 12 0.452289 1 Ne dxz 23771 13 -0.449078 1 Ne dyy 23772 23773 Vector 13 Occ=0.000000D+00 E= 2.574286D+00 23774 MO Center= 2.8D-17, 3.1D-17, -1.3D-17, r^2= 4.1D-01 23775 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23776 ----- ------------ --------------- ----- ------------ --------------- 23777 13 -0.746633 1 Ne dyy 10 0.699567 1 Ne dxx 23778 11 -0.700874 1 Ne dxy 14 0.575656 1 Ne dyz 23779 12 -0.281520 1 Ne dxz 23780 23781 Vector 14 Occ=0.000000D+00 E= 2.574286D+00 23782 MO Center= 4.1D-17, 4.4D-17, 3.8D-17, r^2= 4.1D-01 23783 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23784 ----- ------------ --------------- ----- ------------ --------------- 23785 15 0.998080 1 Ne dzz 10 -0.514265 1 Ne dxx 23786 13 -0.483815 1 Ne dyy 23787 23788 Vector 15 Occ=0.000000D+00 E= 4.744669D+00 23789 MO Center= -4.2D-17, 3.6D-21, 1.9D-19, r^2= 5.7D-01 23790 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23791 ----- ------------ --------------- ----- ------------ --------------- 23792 3 2.677801 1 Ne s 10 -1.421636 1 Ne dxx 23793 13 -1.421636 1 Ne dyy 15 -1.421636 1 Ne dzz 23794 1 -0.440606 1 Ne s 2 0.379711 1 Ne s 23795 23796 ----------------------- 23797 Performance information 23798 ----------------------- 23799 23800 Timer overhead = 4.00D-07 seconds/call 23801 23802 Nr. of calls CPU time (s) Wall time (s) GFlops 23803 --------------- ------------------- ------------------------------ ------------------- 23804Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 23805dft: 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 23806dft: gues 1 1 1 2.10E-2 2.22E-2 2.30E-2 2.36E-2 2.36E-2 2.36E-2 2.36E-2 0.0 0.0 0.0 23807dft: xc 5 5 5 5.70E-2 6.02E-2 6.20E-2 6.32E-2 6.32E-2 6.32E-2 1.26E-2 0.0 0.0 0.0 23808dft:xcrho 35 42 50 3.00E-3 5.25E-3 8.00E-3 4.87E-3 5.01E-3 5.17E-3 1.03E-4 0.0 0.0 0.0 23809dft:tabcd 35 42 50 2.00E-3 5.00E-3 9.00E-3 6.23E-3 6.38E-3 6.68E-3 1.34E-4 0.0 0.0 0.0 23810dft:ebf 35 42 50 4.00E-3 5.75E-3 8.00E-3 5.98E-3 6.31E-3 6.66E-3 1.33E-4 0.0 0.0 0.0 23811dft:excf 35 42 50 9.00E-3 1.15E-2 1.50E-2 1.06E-2 1.10E-2 1.15E-2 2.30E-4 0.0 0.0 0.0 23812dft:diag 6 6 6 0.0 0.0 0.0 2.94E-4 2.94E-4 2.96E-4 4.93E-5 0.0 0.0 0.0 23813dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.61E-5 3.70E-5 7.39E-6 0.0 0.0 0.0 23814dft:bld12 5 5 5 0.0 0.0 0.0 4.68E-4 4.68E-4 4.70E-4 9.39E-5 0.0 0.0 0.0 23815dft:diis 5 5 5 2.00E-3 2.50E-3 3.00E-3 1.69E-3 1.69E-3 1.69E-3 3.37E-4 0.0 0.0 0.0 23816dft:fockb 5 5 5 5.70E-2 6.02E-2 6.20E-2 6.37E-2 6.37E-2 6.37E-2 1.27E-2 0.0 0.0 0.0 23817dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.00E-3 1.04E-3 1.05E-3 2.56E-5 0.0 0.0 0.0 23818dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 2.38E-3 2.38E-3 2.38E-3 2.38E-3 0.0 0.0 0.0 23819dft:scf 1 1 1 8.70E-2 9.05E-2 9.20E-2 9.42E-2 9.42E-2 9.42E-2 9.42E-2 0.0 0.0 0.0 23820dft:total 1 1 1 9.80E-2 0.10 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 23821 23822 The average no. of pstat calls per process was 2.49D+02 23823 with a timing overhead of 9.96D-05s 23824 23825 23826 Task times cpu: 0.1s wall: 0.1s 23827 23828 23829 NWChem Input Module 23830 ------------------- 23831 23832 23833 23834 NWChem DFT Module 23835 ----------------- 23836 23837 23838 23839 23840 Summary of "ao basis" -> "ao basis" (cartesian) 23841 ------------------------------------------------------------------------------ 23842 Tag Description Shells Functions and Types 23843 ---------------- ------------------------------ ------ --------------------- 23844 Ne user specified 6 15 3s2p1d 23845 23846 23847 Caching 1-el integrals 23848 23849 General Information 23850 ------------------- 23851 SCF calculation type: DFT 23852 Wavefunction type: closed shell. 23853 No. of atoms : 1 23854 No. of electrons : 10 23855 Alpha electrons : 5 23856 Beta electrons : 5 23857 Charge : 0 23858 Spin multiplicity: 1 23859 Use of symmetry is: off; symmetry adaption is: off 23860 Maximum number of iterations: 30 23861 AO basis - number of functions: 15 23862 number of shells: 6 23863 Convergence on energy requested: 1.00D-06 23864 Convergence on density requested: 1.00D-05 23865 Convergence on gradient requested: 5.00D-04 23866 23867 XC Information 23868 -------------- 23869 Slater Exchange Functional 1.000 local 23870 VWN V Correlation Functional 1.000 local 23871 23872 Grid Information 23873 ---------------- 23874 Grid used for XC integration: medium 23875 Radial quadrature: Mura-Knowles 23876 Angular quadrature: Lebedev. 23877 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 23878 --- ---------- --------- --------- --------- 23879 Ne 0.50 49 3.0 434 23880 Grid pruning is: on 23881 Number of quadrature shells: 49 23882 Spatial weights used: Erf1 23883 23884 Convergence Information 23885 ----------------------- 23886 Convergence aids based upon iterative change in 23887 total energy or number of iterations. 23888 Levelshifting, if invoked, occurs when the 23889 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 23890 DIIS, if invoked, will attempt to extrapolate 23891 using up to (NFOCK): 10 stored Fock matrices. 23892 23893 Damping( 0%) Levelshifting(0.5) DIIS 23894 --------------- ------------------- --------------- 23895 dE on: start ASAP start 23896 dE off: 2 iters 30 iters 30 iters 23897 23898 23899 Screening Tolerance Information 23900 ------------------------------- 23901 Density screening/tol_rho: 1.00D-10 23902 AO Gaussian exp screening on grid/accAOfunc: 14 23903 CD Gaussian exp screening on grid/accCDfunc: 20 23904 XC Gaussian exp screening on grid/accXCfunc: 20 23905 Schwarz screening/accCoul: 1.00D-08 23906 23907 ================================== 23908 === Current Density Functional === 23909 ================================== 23910 23911 0.21984700 Hartree-Fock Exchange 23912 1.00000000 B98 (HL Schmider, AD Becke, J.Chem.Phys. 108, 9624 (1998) doi:10.1063/1.476438) 23913 23914 Superposition of Atomic Density Guess 23915 ------------------------------------- 23916 23917 Sum of atomic energies: -128.50462544 23918 23919 Non-variational initial energy 23920 ------------------------------ 23921 23922 Total energy = -128.504625 23923 1-e energy = -182.542959 23924 2-e energy = 54.038334 23925 HOMO = -0.852610 23926 LUMO = 1.078259 23927 23928 Time after variat. SCF: 8.3 23929 Time prior to 1st pass: 8.3 23930 23931 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 23932 Record size in doubles = 12289 No. of grid_pts per rec = 3070 23933 Max. records in memory = 3 Max. recs in file = 253312716 23934 23935 23936 Memory utilization after 1st SCF pass: 23937 Heap Space remaining (MW): 13.07 13069003 23938 Stack Space remaining (MW): 13.11 13107024 23939 23940 convergence iter energy DeltaE RMS-Dens Diis-err time 23941 ---------------- ----- ----------------- --------- --------- --------- ------ 23942 d= 0,ls=0.0,diis 1 -128.9103838522 -1.29D+02 3.85D-03 4.78D-02 8.3 23943 d= 0,ls=0.0,diis 2 -128.9108256816 -4.42D-04 1.87D-03 1.60D-03 8.3 23944 d= 0,ls=0.0,diis 3 -128.9108492838 -2.36D-05 8.90D-04 1.26D-03 8.3 23945 d= 0,ls=0.0,diis 4 -128.9109396588 -9.04D-05 2.57D-06 1.65D-09 8.4 23946 d= 0,ls=0.0,diis 5 -128.9109396590 -1.79D-10 2.07D-07 7.33D-11 8.4 23947 23948 23949 Total DFT energy = -128.910939658953 23950 One electron energy = -182.463140582963 23951 Coulomb energy = 66.006467363862 23952 Exchange-Corr. energy = -12.454266439852 23953 Nuclear repulsion energy = 0.000000000000 23954 23955 Numeric. integr. density = 9.999999385885 23956 23957 Total iterative time = 0.1s 23958 23959 23960 23961 DFT Final Molecular Orbital Analysis 23962 ------------------------------------ 23963 23964 Vector 1 Occ=2.000000D+00 E=-3.099246D+01 23965 MO Center= 3.0D-18, -9.0D-19, 1.8D-18, r^2= 9.5D-03 23966 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23967 ----- ------------ --------------- ----- ------------ --------------- 23968 1 0.999357 1 Ne s 23969 23970 Vector 2 Occ=2.000000D+00 E=-1.468599D+00 23971 MO Center= 1.8D-17, 3.8D-17, -4.4D-17, r^2= 2.7D-01 23972 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23973 ----- ------------ --------------- ----- ------------ --------------- 23974 2 0.570668 1 Ne s 3 0.514341 1 Ne s 23975 1 -0.258947 1 Ne s 23976 23977 Vector 3 Occ=2.000000D+00 E=-5.740638D-01 23978 MO Center= -9.2D-18, 2.8D-17, -4.8D-17, r^2= 3.5D-01 23979 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23980 ----- ------------ --------------- ----- ------------ --------------- 23981 4 0.700379 1 Ne px 5 0.395980 1 Ne py 23982 7 0.285994 1 Ne px 8 0.161695 1 Ne py 23983 23984 Vector 4 Occ=2.000000D+00 E=-5.740638D-01 23985 MO Center= 4.2D-17, 4.0D-17, 1.2D-17, r^2= 3.5D-01 23986 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23987 ----- ------------ --------------- ----- ------------ --------------- 23988 6 0.745629 1 Ne pz 9 0.304472 1 Ne pz 23989 5 -0.246359 1 Ne py 4 0.179090 1 Ne px 23990 23991 Vector 5 Occ=2.000000D+00 E=-5.740638D-01 23992 MO Center= 4.1D-18, -4.6D-18, -9.4D-18, r^2= 3.5D-01 23993 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23994 ----- ------------ --------------- ----- ------------ --------------- 23995 5 0.656685 1 Ne py 4 -0.355140 1 Ne px 23996 6 0.302271 1 Ne pz 8 0.268152 1 Ne py 23997 23998 Vector 6 Occ=0.000000D+00 E= 8.416657D-01 23999 MO Center= 4.0D-18, 2.8D-18, 2.4D-17, r^2= 1.1D+00 24000 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24001 ----- ------------ --------------- ----- ------------ --------------- 24002 8 0.975615 1 Ne py 5 -0.712538 1 Ne py 24003 7 0.451080 1 Ne px 4 -0.329445 1 Ne px 24004 24005 Vector 7 Occ=0.000000D+00 E= 8.416657D-01 24006 MO Center= 6.7D-17, 2.0D-17, 3.7D-16, r^2= 1.1D+00 24007 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24008 ----- ------------ --------------- ----- ------------ --------------- 24009 9 1.050432 1 Ne pz 6 -0.767180 1 Ne pz 24010 7 0.230336 1 Ne px 4 -0.168225 1 Ne px 24011 24012 Vector 8 Occ=0.000000D+00 E= 8.416657D-01 24013 MO Center= 7.9D-17, -4.9D-17, -1.0D-17, r^2= 1.1D+00 24014 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24015 ----- ------------ --------------- ----- ------------ --------------- 24016 7 0.949733 1 Ne px 4 -0.693635 1 Ne px 24017 8 -0.452368 1 Ne py 5 0.330386 1 Ne py 24018 9 -0.227794 1 Ne pz 6 0.166369 1 Ne pz 24019 24020 Vector 9 Occ=0.000000D+00 E= 1.107407D+00 24021 MO Center= -1.6D-16, -7.4D-17, -3.7D-16, r^2= 9.3D-01 24022 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24023 ----- ------------ --------------- ----- ------------ --------------- 24024 3 2.628786 1 Ne s 2 -1.476425 1 Ne s 24025 10 -0.549398 1 Ne dxx 13 -0.549398 1 Ne dyy 24026 15 -0.549398 1 Ne dzz 24027 24028 Vector 10 Occ=0.000000D+00 E= 2.679778D+00 24029 MO Center= -1.0D-16, 8.0D-17, -3.8D-17, r^2= 4.1D-01 24030 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24031 ----- ------------ --------------- ----- ------------ --------------- 24032 10 0.776220 1 Ne dxx 14 0.773733 1 Ne dyz 24033 13 -0.746520 1 Ne dyy 11 0.280079 1 Ne dxy 24034 24035 Vector 11 Occ=0.000000D+00 E= 2.679778D+00 24036 MO Center= 5.6D-17, 6.8D-17, 6.1D-17, r^2= 4.1D-01 24037 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24038 ----- ------------ --------------- ----- ------------ --------------- 24039 14 1.448511 1 Ne dyz 12 -0.610104 1 Ne dxz 24040 13 0.338136 1 Ne dyy 10 -0.329690 1 Ne dxx 24041 11 -0.288762 1 Ne dxy 24042 24043 Vector 12 Occ=0.000000D+00 E= 2.679778D+00 24044 MO Center= 1.2D-16, 1.7D-17, 2.1D-17, r^2= 4.1D-01 24045 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24046 ----- ------------ --------------- ----- ------------ --------------- 24047 11 1.500829 1 Ne dxy 12 -0.827480 1 Ne dxz 24048 24049 Vector 13 Occ=0.000000D+00 E= 2.679778D+00 24050 MO Center= 3.7D-17, 3.9D-17, -8.0D-19, r^2= 4.1D-01 24051 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24052 ----- ------------ --------------- ----- ------------ --------------- 24053 15 0.986154 1 Ne dzz 13 -0.542110 1 Ne dyy 24054 10 -0.444044 1 Ne dxx 12 -0.262413 1 Ne dxz 24055 24056 Vector 14 Occ=0.000000D+00 E= 2.679778D+00 24057 MO Center= -3.7D-17, 4.1D-17, 9.5D-17, r^2= 4.1D-01 24058 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24059 ----- ------------ --------------- ----- ------------ --------------- 24060 12 1.368459 1 Ne dxz 11 0.764613 1 Ne dxy 24061 14 0.530453 1 Ne dyz 10 -0.295037 1 Ne dxx 24062 15 0.153990 1 Ne dzz 24063 24064 Vector 15 Occ=0.000000D+00 E= 4.866074D+00 24065 MO Center= -1.1D-17, 1.9D-17, -2.4D-17, r^2= 5.6D-01 24066 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24067 ----- ------------ --------------- ----- ------------ --------------- 24068 3 2.645863 1 Ne s 10 -1.415177 1 Ne dxx 24069 13 -1.415177 1 Ne dyy 15 -1.415177 1 Ne dzz 24070 1 -0.439686 1 Ne s 2 0.396607 1 Ne s 24071 24072 ----------------------- 24073 Performance information 24074 ----------------------- 24075 24076 Timer overhead = 5.00D-07 seconds/call 24077 24078 Nr. of calls CPU time (s) Wall time (s) GFlops 24079 --------------- ------------------- ------------------------------ ------------------- 24080Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 24081dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.26E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 24082dft: gues 1 1 1 2.20E-2 2.30E-2 2.40E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 24083dft: xc 5 5 5 6.90E-2 7.10E-2 7.20E-2 7.31E-2 7.31E-2 7.31E-2 1.46E-2 0.0 0.0 0.0 24084dft:xcrho 35 42 50 4.00E-3 4.75E-3 5.00E-3 4.85E-3 5.01E-3 5.25E-3 1.05E-4 0.0 0.0 0.0 24085dft:tabcd 35 42 50 6.00E-3 7.25E-3 9.00E-3 6.27E-3 6.61E-3 7.19E-3 1.44E-4 0.0 0.0 0.0 24086dft:ebf 35 42 50 4.00E-3 6.00E-3 8.00E-3 6.04E-3 6.30E-3 6.77E-3 1.35E-4 0.0 0.0 0.0 24087dft:excf 35 42 50 9.00E-3 1.12E-2 1.40E-2 1.07E-2 1.10E-2 1.14E-2 2.29E-4 0.0 0.0 0.0 24088dft:diag 6 6 6 0.0 0.0 0.0 2.87E-4 2.88E-4 2.89E-4 4.81E-5 0.0 0.0 0.0 24089dft:vcoul 5 5 5 0.0 0.0 0.0 3.41E-5 3.58E-5 3.70E-5 7.39E-6 0.0 0.0 0.0 24090dft:bld12 5 5 5 2.00E-3 2.00E-3 2.00E-3 4.84E-4 4.85E-4 4.86E-4 9.72E-5 0.0 0.0 0.0 24091dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.67E-3 1.67E-3 1.67E-3 3.35E-4 0.0 0.0 0.0 24092dft:fockb 5 5 5 6.90E-2 7.10E-2 7.20E-2 7.35E-2 7.35E-2 7.35E-2 1.47E-2 0.0 0.0 0.0 24093dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 9.91E-4 1.03E-3 1.04E-3 2.55E-5 0.0 0.0 0.0 24094dft:scfen 1 1 1 0.0 1.00E-3 2.00E-3 2.41E-3 2.41E-3 2.41E-3 2.41E-3 0.0 0.0 0.0 24095dft:scf 1 1 1 9.70E-2 9.95E-2 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 24096dft:total 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 24097 24098 The average no. of pstat calls per process was 2.49D+02 24099 with a timing overhead of 1.24D-04s 24100 24101 24102 Task times cpu: 0.1s wall: 0.1s 24103 24104 24105 NWChem Input Module 24106 ------------------- 24107 24108 24109 24110 NWChem DFT Module 24111 ----------------- 24112 24113 24114 24115 24116 Summary of "ao basis" -> "ao basis" (cartesian) 24117 ------------------------------------------------------------------------------ 24118 Tag Description Shells Functions and Types 24119 ---------------- ------------------------------ ------ --------------------- 24120 Ne user specified 6 15 3s2p1d 24121 24122 24123 Caching 1-el integrals 24124 24125 General Information 24126 ------------------- 24127 SCF calculation type: DFT 24128 Wavefunction type: closed shell. 24129 No. of atoms : 1 24130 No. of electrons : 10 24131 Alpha electrons : 5 24132 Beta electrons : 5 24133 Charge : 0 24134 Spin multiplicity: 1 24135 Use of symmetry is: off; symmetry adaption is: off 24136 Maximum number of iterations: 30 24137 AO basis - number of functions: 15 24138 number of shells: 6 24139 Convergence on energy requested: 1.00D-06 24140 Convergence on density requested: 1.00D-05 24141 Convergence on gradient requested: 5.00D-04 24142 24143 XC Information 24144 -------------- 24145 Slater Exchange Functional 1.000 local 24146 VWN V Correlation Functional 1.000 local 24147 24148 Grid Information 24149 ---------------- 24150 Grid used for XC integration: medium 24151 Radial quadrature: Mura-Knowles 24152 Angular quadrature: Lebedev. 24153 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 24154 --- ---------- --------- --------- --------- 24155 Ne 0.50 49 3.0 434 24156 Grid pruning is: on 24157 Number of quadrature shells: 49 24158 Spatial weights used: Erf1 24159 24160 Convergence Information 24161 ----------------------- 24162 Convergence aids based upon iterative change in 24163 total energy or number of iterations. 24164 Levelshifting, if invoked, occurs when the 24165 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 24166 DIIS, if invoked, will attempt to extrapolate 24167 using up to (NFOCK): 10 stored Fock matrices. 24168 24169 Damping( 0%) Levelshifting(0.5) DIIS 24170 --------------- ------------------- --------------- 24171 dE on: start ASAP start 24172 dE off: 2 iters 30 iters 30 iters 24173 24174 24175 Screening Tolerance Information 24176 ------------------------------- 24177 Density screening/tol_rho: 1.00D-10 24178 AO Gaussian exp screening on grid/accAOfunc: 14 24179 CD Gaussian exp screening on grid/accCDfunc: 20 24180 XC Gaussian exp screening on grid/accXCfunc: 20 24181 Schwarz screening/accCoul: 1.00D-08 24182 24183 ================================== 24184 === Current Density Functional === 24185 ================================== 24186 24187 0.42000000 Hartree-Fock Exchange 24188 1.00000000 BB1K (Y Zhao, BJ Lynch, DG Truhlar, J.Phys.Chem. A 108, 2715 (2004) doi:10.1021/jp049908s) 24189 24190 Superposition of Atomic Density Guess 24191 ------------------------------------- 24192 24193 Sum of atomic energies: -128.50462544 24194 24195 Non-variational initial energy 24196 ------------------------------ 24197 24198 Total energy = -128.504625 24199 1-e energy = -182.542959 24200 2-e energy = 54.038334 24201 HOMO = -0.852610 24202 LUMO = 1.078259 24203 24204 Time after variat. SCF: 8.4 24205 Time prior to 1st pass: 8.4 24206 24207 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 24208 Record size in doubles = 12289 No. of grid_pts per rec = 3070 24209 Max. records in memory = 3 Max. recs in file = 253312716 24210 24211 24212 Memory utilization after 1st SCF pass: 24213 Heap Space remaining (MW): 13.07 13069003 24214 Stack Space remaining (MW): 13.11 13107024 24215 24216 convergence iter energy DeltaE RMS-Dens Diis-err time 24217 ---------------- ----- ----------------- --------- --------- --------- ------ 24218 d= 0,ls=0.0,diis 1 -128.9231071283 -1.29D+02 2.52D-03 1.90D-02 8.4 24219 d= 0,ls=0.0,diis 2 -128.9233318355 -2.25D-04 3.95D-04 7.08D-05 8.4 24220 d= 0,ls=0.0,diis 3 -128.9233335963 -1.76D-06 1.80D-04 5.22D-05 8.5 24221 d= 0,ls=0.0,diis 4 -128.9233372577 -3.66D-06 5.40D-06 8.08D-09 8.5 24222 d= 0,ls=0.0,diis 5 -128.9233372586 -9.14D-10 3.39D-07 2.18D-10 8.5 24223 24224 24225 Total DFT energy = -128.923337258578 24226 One electron energy = -182.530493761547 24227 Coulomb energy = 66.085463839453 24228 Exchange-Corr. energy = -12.478307336483 24229 Nuclear repulsion energy = 0.000000000000 24230 24231 Numeric. integr. density = 9.999999392173 24232 24233 Total iterative time = 0.1s 24234 24235 24236 24237 DFT Final Molecular Orbital Analysis 24238 ------------------------------------ 24239 24240 Vector 1 Occ=2.000000D+00 E=-3.145213D+01 24241 MO Center= -5.2D-19, 2.4D-18, -2.5D-18, r^2= 9.5D-03 24242 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24243 ----- ------------ --------------- ----- ------------ --------------- 24244 1 0.999771 1 Ne s 24245 24246 Vector 2 Occ=2.000000D+00 E=-1.584915D+00 24247 MO Center= 2.2D-17, -8.7D-17, -9.1D-17, r^2= 2.7D-01 24248 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24249 ----- ------------ --------------- ----- ------------ --------------- 24250 2 0.572746 1 Ne s 3 0.510306 1 Ne s 24251 1 -0.258463 1 Ne s 24252 24253 Vector 3 Occ=2.000000D+00 E=-6.482373D-01 24254 MO Center= -4.1D-17, -1.9D-17, 3.4D-17, r^2= 3.5D-01 24255 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24256 ----- ------------ --------------- ----- ------------ --------------- 24257 5 0.574398 1 Ne py 4 0.546647 1 Ne px 24258 8 0.232992 1 Ne py 7 0.221736 1 Ne px 24259 24260 Vector 4 Occ=2.000000D+00 E=-6.482373D-01 24261 MO Center= 2.9D-17, 8.1D-18, 8.6D-17, r^2= 3.5D-01 24262 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24263 ----- ------------ --------------- ----- ------------ --------------- 24264 6 0.787488 1 Ne pz 9 0.319428 1 Ne pz 24265 4 0.169861 1 Ne px 24266 24267 Vector 5 Occ=2.000000D+00 E=-6.482373D-01 24268 MO Center= -6.4D-17, 5.8D-17, 2.4D-17, r^2= 3.5D-01 24269 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24270 ----- ------------ --------------- ----- ------------ --------------- 24271 4 0.568363 1 Ne px 5 -0.564852 1 Ne py 24272 7 0.230544 1 Ne px 8 -0.229120 1 Ne py 24273 24274 Vector 6 Occ=0.000000D+00 E= 8.961094D-01 24275 MO Center= 3.8D-16, -3.7D-16, 2.5D-16, r^2= 1.1D+00 24276 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24277 ----- ------------ --------------- ----- ------------ --------------- 24278 7 0.731249 1 Ne px 8 -0.642139 1 Ne py 24279 4 -0.532953 1 Ne px 5 0.468007 1 Ne py 24280 9 0.461042 1 Ne pz 6 -0.336019 1 Ne pz 24281 24282 Vector 7 Occ=0.000000D+00 E= 8.961094D-01 24283 MO Center= 4.9D-16, 6.2D-16, 7.2D-17, r^2= 1.1D+00 24284 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24285 ----- ------------ --------------- ----- ------------ --------------- 24286 8 0.839245 1 Ne py 7 0.665039 1 Ne px 24287 5 -0.611664 1 Ne py 4 -0.484697 1 Ne px 24288 24289 Vector 8 Occ=0.000000D+00 E= 8.961094D-01 24290 MO Center= 4.0D-16, -1.6D-16, -8.7D-16, r^2= 1.1D+00 24291 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24292 ----- ------------ --------------- ----- ------------ --------------- 24293 9 0.966462 1 Ne pz 6 -0.704383 1 Ne pz 24294 7 -0.427347 1 Ne px 4 0.311461 1 Ne px 24295 8 0.207249 1 Ne py 5 -0.151049 1 Ne py 24296 24297 Vector 9 Occ=0.000000D+00 E= 1.158412D+00 24298 MO Center= -1.2D-15, -4.6D-17, 5.6D-16, r^2= 9.3D-01 24299 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24300 ----- ------------ --------------- ----- ------------ --------------- 24301 3 2.641174 1 Ne s 2 -1.473843 1 Ne s 24302 10 -0.555632 1 Ne dxx 13 -0.555632 1 Ne dyy 24303 15 -0.555632 1 Ne dzz 24304 24305 Vector 10 Occ=0.000000D+00 E= 2.758585D+00 24306 MO Center= -4.3D-18, -1.0D-16, 1.5D-16, r^2= 4.1D-01 24307 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24308 ----- ------------ --------------- ----- ------------ --------------- 24309 14 1.635069 1 Ne dyz 12 0.415575 1 Ne dxz 24310 13 -0.208635 1 Ne dyy 24311 24312 Vector 11 Occ=0.000000D+00 E= 2.758585D+00 24313 MO Center= 3.3D-18, 7.9D-17, 2.2D-17, r^2= 4.1D-01 24314 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24315 ----- ------------ --------------- ----- ------------ --------------- 24316 13 -0.851453 1 Ne dyy 10 0.843857 1 Ne dxx 24317 14 -0.352435 1 Ne dyz 24318 24319 Vector 12 Occ=0.000000D+00 E= 2.758585D+00 24320 MO Center= -8.1D-17, -2.9D-17, 8.4D-17, r^2= 4.1D-01 24321 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24322 ----- ------------ --------------- ----- ------------ --------------- 24323 12 1.523177 1 Ne dxz 11 -0.754440 1 Ne dxy 24324 14 -0.290042 1 Ne dyz 24325 24326 Vector 13 Occ=0.000000D+00 E= 2.758585D+00 24327 MO Center= 5.3D-17, -5.3D-17, -3.3D-17, r^2= 4.1D-01 24328 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24329 ----- ------------ --------------- ----- ------------ --------------- 24330 11 1.550994 1 Ne dxy 12 0.703783 1 Ne dxz 24331 14 -0.297481 1 Ne dyz 24332 24333 Vector 14 Occ=0.000000D+00 E= 2.758585D+00 24334 MO Center= 6.3D-17, 5.8D-17, 6.6D-18, r^2= 4.1D-01 24335 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24336 ----- ------------ --------------- ----- ------------ --------------- 24337 15 0.992360 1 Ne dzz 10 -0.521289 1 Ne dxx 24338 13 -0.471072 1 Ne dyy 14 -0.172394 1 Ne dyz 24339 24340 Vector 15 Occ=0.000000D+00 E= 4.971159D+00 24341 MO Center= -4.8D-17, -1.8D-18, 4.2D-18, r^2= 5.5D-01 24342 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24343 ----- ------------ --------------- ----- ------------ --------------- 24344 3 2.634278 1 Ne s 10 -1.412735 1 Ne dxx 24345 13 -1.412735 1 Ne dyy 15 -1.412735 1 Ne dzz 24346 1 -0.439047 1 Ne s 2 0.403175 1 Ne s 24347 24348 ----------------------- 24349 Performance information 24350 ----------------------- 24351 24352 Timer overhead = 4.00D-07 seconds/call 24353 24354 Nr. of calls CPU time (s) Wall time (s) GFlops 24355 --------------- ------------------- ------------------------------ ------------------- 24356Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 24357dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.28E-4 2.29E-4 2.30E-4 4.60E-5 0.0 0.0 0.0 24358dft: gues 1 1 1 2.20E-2 2.32E-2 2.40E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 24359dft: xc 5 5 5 7.80E-2 7.87E-2 8.00E-2 8.22E-2 8.22E-2 8.22E-2 1.64E-2 0.0 0.0 0.0 24360dft:xcrho 35 42 55 8.00E-3 1.02E-2 1.30E-2 1.07E-2 1.11E-2 1.14E-2 2.08E-4 0.0 0.0 0.0 24361dft:tabcd 35 42 55 7.00E-3 8.50E-3 1.00E-2 7.88E-3 8.23E-3 8.73E-3 1.59E-4 0.0 0.0 0.0 24362dft:ebf 35 42 55 5.00E-3 6.75E-3 9.00E-3 6.09E-3 6.47E-3 6.95E-3 1.26E-4 0.0 0.0 0.0 24363dft:excf 35 42 55 1.20E-2 1.27E-2 1.30E-2 1.13E-2 1.17E-2 1.21E-2 2.19E-4 0.0 0.0 0.0 24364dft:diag 6 6 6 0.0 5.00E-4 1.00E-3 2.93E-4 2.94E-4 2.96E-4 4.93E-5 0.0 0.0 0.0 24365dft:vcoul 5 5 5 0.0 0.0 0.0 3.53E-5 3.73E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 24366dft:bld12 5 5 5 0.0 0.0 0.0 4.68E-4 4.70E-4 4.72E-4 9.44E-5 0.0 0.0 0.0 24367dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.70E-3 1.70E-3 1.70E-3 3.39E-4 0.0 0.0 0.0 24368dft:fockb 5 5 5 7.90E-2 7.97E-2 8.10E-2 8.26E-2 8.26E-2 8.26E-2 1.65E-2 0.0 0.0 0.0 24369dft:dgemm 41 41 41 0.0 0.0 0.0 9.91E-4 1.03E-3 1.04E-3 2.54E-5 0.0 0.0 0.0 24370dft:scfen 1 1 1 1.00E-3 1.50E-3 2.00E-3 2.39E-3 2.39E-3 2.39E-3 2.39E-3 0.0 0.0 0.0 24371dft:scf 1 1 1 0.11 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 24372dft:total 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 24373 24374 The average no. of pstat calls per process was 2.49D+02 24375 with a timing overhead of 9.96D-05s 24376 24377 24378 Task times cpu: 0.1s wall: 0.1s 24379 24380 24381 NWChem Input Module 24382 ------------------- 24383 24384 24385 24386 NWChem DFT Module 24387 ----------------- 24388 24389 24390 24391 24392 Summary of "ao basis" -> "ao basis" (cartesian) 24393 ------------------------------------------------------------------------------ 24394 Tag Description Shells Functions and Types 24395 ---------------- ------------------------------ ------ --------------------- 24396 Ne user specified 6 15 3s2p1d 24397 24398 24399 Caching 1-el integrals 24400 24401 General Information 24402 ------------------- 24403 SCF calculation type: DFT 24404 Wavefunction type: closed shell. 24405 No. of atoms : 1 24406 No. of electrons : 10 24407 Alpha electrons : 5 24408 Beta electrons : 5 24409 Charge : 0 24410 Spin multiplicity: 1 24411 Use of symmetry is: off; symmetry adaption is: off 24412 Maximum number of iterations: 30 24413 AO basis - number of functions: 15 24414 number of shells: 6 24415 Convergence on energy requested: 1.00D-06 24416 Convergence on density requested: 1.00D-05 24417 Convergence on gradient requested: 5.00D-04 24418 24419 XC Information 24420 -------------- 24421 Slater Exchange Functional 1.000 local 24422 VWN V Correlation Functional 1.000 local 24423 24424 Grid Information 24425 ---------------- 24426 Grid used for XC integration: medium 24427 Radial quadrature: Mura-Knowles 24428 Angular quadrature: Lebedev. 24429 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 24430 --- ---------- --------- --------- --------- 24431 Ne 0.50 49 3.0 434 24432 Grid pruning is: on 24433 Number of quadrature shells: 49 24434 Spatial weights used: Erf1 24435 24436 Convergence Information 24437 ----------------------- 24438 Convergence aids based upon iterative change in 24439 total energy or number of iterations. 24440 Levelshifting, if invoked, occurs when the 24441 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 24442 DIIS, if invoked, will attempt to extrapolate 24443 using up to (NFOCK): 10 stored Fock matrices. 24444 24445 Damping( 0%) Levelshifting(0.5) DIIS 24446 --------------- ------------------- --------------- 24447 dE on: start ASAP start 24448 dE off: 2 iters 30 iters 30 iters 24449 24450 24451 Screening Tolerance Information 24452 ------------------------------- 24453 Density screening/tol_rho: 1.00D-10 24454 AO Gaussian exp screening on grid/accAOfunc: 14 24455 CD Gaussian exp screening on grid/accCDfunc: 20 24456 XC Gaussian exp screening on grid/accXCfunc: 20 24457 Schwarz screening/accCoul: 1.00D-08 24458 24459 ================================== 24460 === Current Density Functional === 24461 ================================== 24462 24463 0.50000000 Hartree-Fock Exchange 24464 1.00000000 BECKEHANDH (AD Becke, J.Chem.Phys. 98, 1372 (1993) doi:10.1063/1.464304) 24465 24466 Superposition of Atomic Density Guess 24467 ------------------------------------- 24468 24469 Sum of atomic energies: -128.50462544 24470 24471 Non-variational initial energy 24472 ------------------------------ 24473 24474 Total energy = -128.504625 24475 1-e energy = -182.542959 24476 2-e energy = 54.038334 24477 HOMO = -0.852610 24478 LUMO = 1.078259 24479 24480 Time after variat. SCF: 8.5 24481 Time prior to 1st pass: 8.5 24482 24483 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 24484 Record size in doubles = 12289 No. of grid_pts per rec = 3070 24485 Max. records in memory = 3 Max. recs in file = 253312716 24486 24487 24488 Memory utilization after 1st SCF pass: 24489 Heap Space remaining (MW): 13.07 13069003 24490 Stack Space remaining (MW): 13.11 13107024 24491 24492 convergence iter energy DeltaE RMS-Dens Diis-err time 24493 ---------------- ----- ----------------- --------- --------- --------- ------ 24494 d= 0,ls=0.0,diis 1 -128.3512882195 -1.28D+02 3.84D-03 6.39D-02 8.5 24495 d= 0,ls=0.0,diis 2 -128.3518735542 -5.85D-04 2.12D-03 2.69D-03 8.6 24496 d= 0,ls=0.0,diis 3 -128.3519886055 -1.15D-04 8.35D-04 1.16D-03 8.6 24497 d= 0,ls=0.0,diis 4 -128.3520696397 -8.10D-05 1.22D-05 1.02D-07 8.6 24498 d= 0,ls=0.0,diis 5 -128.3520696465 -6.76D-09 2.92D-07 1.85D-10 8.6 24499 24500 24501 Total DFT energy = -128.352069646474 24502 One electron energy = -182.406006941577 24503 Coulomb energy = 65.939973658150 24504 Exchange-Corr. energy = -11.886036363047 24505 Nuclear repulsion energy = 0.000000000000 24506 24507 Numeric. integr. density = 9.999999381265 24508 24509 Total iterative time = 0.1s 24510 24511 24512 24513 DFT Final Molecular Orbital Analysis 24514 ------------------------------------ 24515 24516 Vector 1 Occ=2.000000D+00 E=-3.152154D+01 24517 MO Center= -1.0D-17, -8.5D-18, -2.4D-18, r^2= 9.5D-03 24518 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24519 ----- ------------ --------------- ----- ------------ --------------- 24520 1 0.999052 1 Ne s 24521 24522 Vector 2 Occ=2.000000D+00 E=-1.620975D+00 24523 MO Center= 3.3D-16, 2.5D-16, 2.1D-16, r^2= 2.7D-01 24524 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24525 ----- ------------ --------------- ----- ------------ --------------- 24526 2 0.569079 1 Ne s 3 0.511408 1 Ne s 24527 1 -0.258804 1 Ne s 24528 24529 Vector 3 Occ=2.000000D+00 E=-6.699760D-01 24530 MO Center= -4.3D-17, 2.2D-17, -8.6D-17, r^2= 3.5D-01 24531 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24532 ----- ------------ --------------- ----- ------------ --------------- 24533 6 0.628971 1 Ne pz 5 -0.421443 1 Ne py 24534 4 0.272118 1 Ne px 9 0.258096 1 Ne pz 24535 8 -0.172938 1 Ne py 24536 24537 Vector 4 Occ=2.000000D+00 E=-6.699760D-01 24538 MO Center= -2.3D-16, -1.7D-16, 8.4D-17, r^2= 3.5D-01 24539 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24540 ----- ------------ --------------- ----- ------------ --------------- 24541 4 0.711170 1 Ne px 5 0.371559 1 Ne py 24542 7 0.291827 1 Ne px 8 0.152468 1 Ne py 24543 24544 Vector 5 Occ=2.000000D+00 E=-6.699760D-01 24545 MO Center= 1.0D-17, -1.0D-16, -7.1D-17, r^2= 3.5D-01 24546 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24547 ----- ------------ --------------- ----- ------------ --------------- 24548 5 0.575844 1 Ne py 6 0.498212 1 Ne pz 24549 4 -0.259722 1 Ne px 8 0.236296 1 Ne py 24550 9 0.204440 1 Ne pz 24551 24552 Vector 6 Occ=0.000000D+00 E= 9.243637D-01 24553 MO Center= -1.2D-17, 1.6D-16, -7.8D-17, r^2= 1.1D+00 24554 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24555 ----- ------------ --------------- ----- ------------ --------------- 24556 9 -0.767146 1 Ne pz 8 0.748916 1 Ne py 24557 6 0.561144 1 Ne pz 5 -0.547809 1 Ne py 24558 24559 Vector 7 Occ=0.000000D+00 E= 9.243637D-01 24560 MO Center= -3.0D-17, 5.4D-17, 3.3D-17, r^2= 1.1D+00 24561 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24562 ----- ------------ --------------- ----- ------------ --------------- 24563 7 1.036971 1 Ne px 4 -0.758512 1 Ne px 24564 8 0.257063 1 Ne py 5 -0.188034 1 Ne py 24565 24566 Vector 8 Occ=0.000000D+00 E= 9.243637D-01 24567 MO Center= -3.2D-17, 7.9D-17, 5.2D-17, r^2= 1.1D+00 24568 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24569 ----- ------------ --------------- ----- ------------ --------------- 24570 9 0.743557 1 Ne pz 8 0.728522 1 Ne py 24571 6 -0.543889 1 Ne pz 5 -0.532891 1 Ne py 24572 7 -0.272176 1 Ne px 4 0.199088 1 Ne px 24573 24574 Vector 9 Occ=0.000000D+00 E= 1.188673D+00 24575 MO Center= 3.1D-17, -1.4D-16, 7.1D-17, r^2= 9.3D-01 24576 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24577 ----- ------------ --------------- ----- ------------ --------------- 24578 3 2.650664 1 Ne s 2 -1.473374 1 Ne s 24579 10 -0.561298 1 Ne dxx 13 -0.561298 1 Ne dyy 24580 15 -0.561298 1 Ne dzz 24581 24582 Vector 10 Occ=0.000000D+00 E= 2.809843D+00 24583 MO Center= -1.4D-16, -1.6D-16, -1.2D-16, r^2= 4.1D-01 24584 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24585 ----- ------------ --------------- ----- ------------ --------------- 24586 14 -0.744132 1 Ne dyz 13 -0.734932 1 Ne dyy 24587 10 0.694103 1 Ne dxx 11 -0.622247 1 Ne dxy 24588 24589 Vector 11 Occ=0.000000D+00 E= 2.809843D+00 24590 MO Center= 5.6D-17, -7.0D-17, -3.4D-17, r^2= 4.1D-01 24591 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24592 ----- ------------ --------------- ----- ------------ --------------- 24593 11 1.365883 1 Ne dxy 12 -0.803834 1 Ne dxz 24594 14 -0.610540 1 Ne dyz 10 0.175231 1 Ne dxx 24595 13 -0.164000 1 Ne dyy 24596 24597 Vector 12 Occ=0.000000D+00 E= 2.809843D+00 24598 MO Center= 6.2D-17, -1.2D-16, 6.9D-17, r^2= 4.1D-01 24599 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24600 ----- ------------ --------------- ----- ------------ --------------- 24601 14 -1.187815 1 Ne dyz 12 1.081760 1 Ne dxz 24602 10 -0.311276 1 Ne dxx 13 0.281959 1 Ne dyy 24603 11 0.253740 1 Ne dxy 24604 24605 Vector 13 Occ=0.000000D+00 E= 2.809843D+00 24606 MO Center= 1.3D-17, -7.7D-17, -3.2D-17, r^2= 4.1D-01 24607 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24608 ----- ------------ --------------- ----- ------------ --------------- 24609 15 0.972429 1 Ne dzz 10 -0.583990 1 Ne dxx 24610 13 -0.388439 1 Ne dyy 12 -0.290380 1 Ne dxz 24611 11 -0.155561 1 Ne dxy 24612 24613 Vector 14 Occ=0.000000D+00 E= 2.809843D+00 24614 MO Center= 3.5D-17, -1.9D-16, 1.7D-17, r^2= 4.1D-01 24615 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24616 ----- ------------ --------------- ----- ------------ --------------- 24617 12 1.042782 1 Ne dxz 11 0.811535 1 Ne dxy 24618 14 0.803876 1 Ne dyz 13 -0.450103 1 Ne dyy 24619 15 0.227443 1 Ne dzz 10 0.222660 1 Ne dxx 24620 24621 Vector 15 Occ=0.000000D+00 E= 5.048285D+00 24622 MO Center= 2.8D-17, 2.7D-17, 2.6D-17, r^2= 5.5D-01 24623 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24624 ----- ------------ --------------- ----- ------------ --------------- 24625 3 2.624521 1 Ne s 10 -1.410492 1 Ne dxx 24626 13 -1.410492 1 Ne dyy 15 -1.410492 1 Ne dzz 24627 1 -0.440483 1 Ne s 2 0.410003 1 Ne s 24628 24629 ----------------------- 24630 Performance information 24631 ----------------------- 24632 24633 Timer overhead = 4.00D-07 seconds/call 24634 24635 Nr. of calls CPU time (s) Wall time (s) GFlops 24636 --------------- ------------------- ------------------------------ ------------------- 24637Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 24638dft: 1-e 5 5 5 0.0 0.0 0.0 2.19E-4 2.22E-4 2.23E-4 4.47E-5 0.0 0.0 0.0 24639dft: gues 1 1 1 2.10E-2 2.15E-2 2.30E-2 2.36E-2 2.36E-2 2.36E-2 2.36E-2 0.0 0.0 0.0 24640dft: xc 5 5 5 4.60E-2 4.80E-2 5.10E-2 5.24E-2 5.24E-2 5.24E-2 1.05E-2 0.0 0.0 0.0 24641dft:xcrho 30 42 50 1.00E-3 1.75E-3 3.00E-3 2.24E-3 2.32E-3 2.45E-3 4.90E-5 0.0 0.0 0.0 24642dft:tabcd 30 42 50 1.00E-3 1.25E-3 2.00E-3 1.60E-3 1.74E-3 2.08E-3 4.17E-5 0.0 0.0 0.0 24643dft:ebf 30 42 50 2.00E-3 4.50E-3 6.00E-3 2.05E-3 2.12E-3 2.18E-3 4.35E-5 0.0 0.0 0.0 24644dft:excf 30 42 50 0.0 2.00E-3 3.00E-3 3.86E-3 4.03E-3 4.15E-3 8.30E-5 0.0 0.0 0.0 24645dft:diag 6 6 6 0.0 7.50E-4 1.00E-3 2.96E-4 2.98E-4 2.99E-4 4.98E-5 0.0 0.0 0.0 24646dft:vcoul 5 5 5 0.0 0.0 0.0 3.91E-5 4.08E-5 4.32E-5 8.63E-6 0.0 0.0 0.0 24647dft:bld12 5 5 5 0.0 0.0 0.0 4.55E-4 4.55E-4 4.56E-4 9.12E-5 0.0 0.0 0.0 24648dft:diis 5 5 5 0.0 0.0 0.0 1.63E-3 1.63E-3 1.63E-3 3.26E-4 0.0 0.0 0.0 24649dft:fockb 5 5 5 4.60E-2 4.80E-2 5.10E-2 5.28E-2 5.28E-2 5.28E-2 1.06E-2 0.0 0.0 0.0 24650dft:dgemm 41 41 41 0.0 0.0 0.0 9.68E-4 1.01E-3 1.02E-3 2.49E-5 0.0 0.0 0.0 24651dft:scfen 1 1 1 0.0 1.75E-3 3.00E-3 2.49E-3 2.49E-3 2.49E-3 2.49E-3 0.0 0.0 0.0 24652dft:scf 1 1 1 7.20E-2 7.55E-2 8.00E-2 8.32E-2 8.32E-2 8.32E-2 8.32E-2 0.0 0.0 0.0 24653dft:total 1 1 1 8.40E-2 8.77E-2 9.30E-2 9.63E-2 9.63E-2 9.63E-2 9.63E-2 0.0 0.0 0.0 24654 24655 The average no. of pstat calls per process was 2.49D+02 24656 with a timing overhead of 9.96D-05s 24657 24658 24659 Task times cpu: 0.1s wall: 0.1s 24660 24661 24662 NWChem Input Module 24663 ------------------- 24664 24665 24666 24667 NWChem DFT Module 24668 ----------------- 24669 24670 24671 24672 24673 Summary of "ao basis" -> "ao basis" (cartesian) 24674 ------------------------------------------------------------------------------ 24675 Tag Description Shells Functions and Types 24676 ---------------- ------------------------------ ------ --------------------- 24677 Ne user specified 6 15 3s2p1d 24678 24679 24680 Caching 1-el integrals 24681 24682 General Information 24683 ------------------- 24684 SCF calculation type: DFT 24685 Wavefunction type: closed shell. 24686 No. of atoms : 1 24687 No. of electrons : 10 24688 Alpha electrons : 5 24689 Beta electrons : 5 24690 Charge : 0 24691 Spin multiplicity: 1 24692 Use of symmetry is: off; symmetry adaption is: off 24693 Maximum number of iterations: 30 24694 AO basis - number of functions: 15 24695 number of shells: 6 24696 Convergence on energy requested: 1.00D-06 24697 Convergence on density requested: 1.00D-05 24698 Convergence on gradient requested: 5.00D-04 24699 24700 XC Information 24701 -------------- 24702 Slater Exchange Functional 1.000 local 24703 VWN V Correlation Functional 1.000 local 24704 24705 Grid Information 24706 ---------------- 24707 Grid used for XC integration: medium 24708 Radial quadrature: Mura-Knowles 24709 Angular quadrature: Lebedev. 24710 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 24711 --- ---------- --------- --------- --------- 24712 Ne 0.50 49 3.0 434 24713 Grid pruning is: on 24714 Number of quadrature shells: 49 24715 Spatial weights used: Erf1 24716 24717 Convergence Information 24718 ----------------------- 24719 Convergence aids based upon iterative change in 24720 total energy or number of iterations. 24721 Levelshifting, if invoked, occurs when the 24722 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 24723 DIIS, if invoked, will attempt to extrapolate 24724 using up to (NFOCK): 10 stored Fock matrices. 24725 24726 Damping( 0%) Levelshifting(0.5) DIIS 24727 --------------- ------------------- --------------- 24728 dE on: start ASAP start 24729 dE off: 2 iters 30 iters 30 iters 24730 24731 24732 Screening Tolerance Information 24733 ------------------------------- 24734 Density screening/tol_rho: 1.00D-10 24735 AO Gaussian exp screening on grid/accAOfunc: 14 24736 CD Gaussian exp screening on grid/accCDfunc: 20 24737 XC Gaussian exp screening on grid/accXCfunc: 20 24738 Schwarz screening/accCoul: 1.00D-08 24739 24740 ================================== 24741 === Current Density Functional === 24742 ================================== 24743 24744 0.50000000 Hartree-Fock Exchange 24745 1.00000000 BHLYP (BHANDHLYP, Gaussian inc.) 24746 24747 Superposition of Atomic Density Guess 24748 ------------------------------------- 24749 24750 Sum of atomic energies: -128.50462544 24751 24752 Non-variational initial energy 24753 ------------------------------ 24754 24755 Total energy = -128.504625 24756 1-e energy = -182.542959 24757 2-e energy = 54.038334 24758 HOMO = -0.852610 24759 LUMO = 1.078259 24760 24761 Time after variat. SCF: 8.6 24762 Time prior to 1st pass: 8.6 24763 24764 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 24765 Record size in doubles = 12289 No. of grid_pts per rec = 3070 24766 Max. records in memory = 3 Max. recs in file = 253312716 24767 24768 24769 Memory utilization after 1st SCF pass: 24770 Heap Space remaining (MW): 13.07 13069003 24771 Stack Space remaining (MW): 13.11 13107024 24772 24773 convergence iter energy DeltaE RMS-Dens Diis-err time 24774 ---------------- ----- ----------------- --------- --------- --------- ------ 24775 d= 0,ls=0.0,diis 1 -128.9141692147 -1.29D+02 2.68D-03 1.91D-02 8.6 24776 d= 0,ls=0.0,diis 2 -128.9143917322 -2.23D-04 8.20D-04 3.67D-04 8.7 24777 d= 0,ls=0.0,diis 3 -128.9144032646 -1.15D-05 3.60D-04 2.10D-04 8.7 24778 d= 0,ls=0.0,diis 4 -128.9144180217 -1.48D-05 5.35D-06 7.36D-09 8.7 24779 d= 0,ls=0.0,diis 5 -128.9144180225 -8.16D-10 3.76D-07 2.56D-10 8.7 24780 24781 24782 Total DFT energy = -128.914418022503 24783 One electron energy = -182.498790785005 24784 Coulomb energy = 66.049238053506 24785 Exchange-Corr. energy = -12.464865291004 24786 Nuclear repulsion energy = 0.000000000000 24787 24788 Numeric. integr. density = 9.999999388039 24789 24790 Total iterative time = 0.1s 24791 24792 24793 24794 DFT Final Molecular Orbital Analysis 24795 ------------------------------------ 24796 24797 Vector 1 Occ=2.000000D+00 E=-3.165613D+01 24798 MO Center= 2.5D-18, 3.5D-18, -2.4D-19, r^2= 9.5D-03 24799 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24800 ----- ------------ --------------- ----- ------------ --------------- 24801 1 0.999741 1 Ne s 24802 24803 Vector 2 Occ=2.000000D+00 E=-1.642505D+00 24804 MO Center= -1.4D-17, -7.6D-17, -1.1D-17, r^2= 2.7D-01 24805 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24806 ----- ------------ --------------- ----- ------------ --------------- 24807 2 0.573180 1 Ne s 3 0.510078 1 Ne s 24808 1 -0.258704 1 Ne s 24809 24810 Vector 3 Occ=2.000000D+00 E=-6.848594D-01 24811 MO Center= 3.6D-18, 4.5D-17, 2.3D-17, r^2= 3.5D-01 24812 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24813 ----- ------------ --------------- ----- ------------ --------------- 24814 6 0.793719 1 Ne pz 9 0.323376 1 Ne pz 24815 24816 Vector 4 Occ=2.000000D+00 E=-6.848594D-01 24817 MO Center= 1.0D-17, 8.5D-17, 5.8D-17, r^2= 3.5D-01 24818 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24819 ----- ------------ --------------- ----- ------------ --------------- 24820 5 0.792665 1 Ne py 8 0.322947 1 Ne py 24821 24822 Vector 5 Occ=2.000000D+00 E=-6.848594D-01 24823 MO Center= -2.0D-17, 2.8D-17, 7.8D-18, r^2= 3.5D-01 24824 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24825 ----- ------------ --------------- ----- ------------ --------------- 24826 4 0.800952 1 Ne px 7 0.326323 1 Ne px 24827 24828 Vector 6 Occ=0.000000D+00 E= 9.086887D-01 24829 MO Center= -3.1D-17, -1.1D-16, -8.4D-18, r^2= 1.1D+00 24830 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24831 ----- ------------ --------------- ----- ------------ --------------- 24832 8 1.075769 1 Ne py 5 -0.785129 1 Ne py 24833 24834 Vector 7 Occ=0.000000D+00 E= 9.086887D-01 24835 MO Center= 2.7D-16, 7.7D-18, -1.5D-16, r^2= 1.1D+00 24836 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24837 ----- ------------ --------------- ----- ------------ --------------- 24838 7 0.892501 1 Ne px 4 -0.651374 1 Ne px 24839 9 -0.600767 1 Ne pz 6 0.438458 1 Ne pz 24840 24841 Vector 8 Occ=0.000000D+00 E= 9.086887D-01 24842 MO Center= 3.1D-16, -4.7D-17, 4.5D-16, r^2= 1.1D+00 24843 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24844 ----- ------------ --------------- ----- ------------ --------------- 24845 9 0.892694 1 Ne pz 6 -0.651515 1 Ne pz 24846 7 0.601494 1 Ne px 4 -0.438988 1 Ne px 24847 24848 Vector 9 Occ=0.000000D+00 E= 1.174926D+00 24849 MO Center= -6.2D-16, 1.2D-16, -3.5D-16, r^2= 9.3D-01 24850 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24851 ----- ------------ --------------- ----- ------------ --------------- 24852 3 2.650374 1 Ne s 2 -1.472300 1 Ne s 24853 10 -0.560501 1 Ne dxx 13 -0.560501 1 Ne dyy 24854 15 -0.560501 1 Ne dzz 24855 24856 Vector 10 Occ=0.000000D+00 E= 2.798940D+00 24857 MO Center= 5.3D-18, -4.0D-17, 2.0D-16, r^2= 4.1D-01 24858 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24859 ----- ------------ --------------- ----- ------------ --------------- 24860 14 1.489599 1 Ne dyz 12 -0.844693 1 Ne dxz 24861 24862 Vector 11 Occ=0.000000D+00 E= 2.798940D+00 24863 MO Center= 2.6D-16, 1.6D-16, 1.6D-16, r^2= 4.1D-01 24864 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24865 ----- ------------ --------------- ----- ------------ --------------- 24866 11 1.170759 1 Ne dxy 12 1.108178 1 Ne dxz 24867 14 0.563581 1 Ne dyz 10 -0.152108 1 Ne dxx 24868 24869 Vector 12 Occ=0.000000D+00 E= 2.798940D+00 24870 MO Center= -1.9D-16, 1.5D-16, -4.1D-17, r^2= 4.1D-01 24871 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24872 ----- ------------ --------------- ----- ------------ --------------- 24873 13 0.967574 1 Ne dyy 10 -0.670470 1 Ne dxx 24874 15 -0.297104 1 Ne dzz 14 0.160802 1 Ne dyz 24875 24876 Vector 13 Occ=0.000000D+00 E= 2.798940D+00 24877 MO Center= 1.1D-16, 1.3D-16, -1.1D-16, r^2= 4.1D-01 24878 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24879 ----- ------------ --------------- ----- ------------ --------------- 24880 11 1.252022 1 Ne dxy 12 -0.996489 1 Ne dxz 24881 14 -0.661437 1 Ne dyz 24882 24883 Vector 14 Occ=0.000000D+00 E= 2.798940D+00 24884 MO Center= 2.8D-17, 1.3D-17, -2.8D-17, r^2= 4.1D-01 24885 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24886 ----- ------------ --------------- ----- ------------ --------------- 24887 15 0.944852 1 Ne dzz 10 -0.715100 1 Ne dxx 24888 13 -0.229752 1 Ne dyy 12 -0.211486 1 Ne dxz 24889 11 -0.203372 1 Ne dxy 24890 24891 Vector 15 Occ=0.000000D+00 E= 5.024732D+00 24892 MO Center= 1.4D-18, -1.6D-17, -1.7D-17, r^2= 5.5D-01 24893 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24894 ----- ------------ --------------- ----- ------------ --------------- 24895 3 2.625067 1 Ne s 10 -1.410811 1 Ne dxx 24896 13 -1.410811 1 Ne dyy 15 -1.410811 1 Ne dzz 24897 1 -0.438977 1 Ne s 2 0.408163 1 Ne s 24898 24899 ----------------------- 24900 Performance information 24901 ----------------------- 24902 24903 Timer overhead = 4.00D-07 seconds/call 24904 24905 Nr. of calls CPU time (s) Wall time (s) GFlops 24906 --------------- ------------------- ------------------------------ ------------------- 24907Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 24908dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.24E-4 2.25E-4 4.50E-5 0.0 0.0 0.0 24909dft: gues 1 1 1 2.00E-2 2.22E-2 2.40E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 24910dft: xc 5 5 5 6.60E-2 6.70E-2 6.80E-2 6.96E-2 6.96E-2 6.96E-2 1.39E-2 0.0 0.0 0.0 24911dft:xcrho 30 42 50 2.00E-3 4.50E-3 6.00E-3 4.67E-3 5.02E-3 5.26E-3 1.05E-4 0.0 0.0 0.0 24912dft:tabcd 30 42 50 5.00E-3 6.50E-3 8.00E-3 6.58E-3 6.71E-3 6.90E-3 1.38E-4 0.0 0.0 0.0 24913dft:ebf 30 42 50 6.00E-3 7.00E-3 8.00E-3 5.57E-3 6.32E-3 7.02E-3 1.40E-4 0.0 0.0 0.0 24914dft:excf 30 42 50 6.00E-3 7.25E-3 9.00E-3 6.89E-3 7.42E-3 7.80E-3 1.56E-4 0.0 0.0 0.0 24915dft:diag 6 6 6 0.0 0.0 0.0 2.91E-4 2.92E-4 2.92E-4 4.87E-5 0.0 0.0 0.0 24916dft:vcoul 5 5 5 0.0 0.0 0.0 3.46E-5 3.54E-5 3.67E-5 7.34E-6 0.0 0.0 0.0 24917dft:bld12 5 5 5 0.0 0.0 0.0 4.65E-4 4.67E-4 4.68E-4 9.37E-5 0.0 0.0 0.0 24918dft:diis 5 5 5 0.0 1.25E-3 2.00E-3 1.68E-3 1.68E-3 1.68E-3 3.37E-4 0.0 0.0 0.0 24919dft:fockb 5 5 5 6.60E-2 6.70E-2 6.80E-2 7.00E-2 7.00E-2 7.00E-2 1.40E-2 0.0 0.0 0.0 24920dft:dgemm 41 41 41 0.0 0.0 0.0 9.81E-4 1.02E-3 1.03E-3 2.52E-5 0.0 0.0 0.0 24921dft:scfen 1 1 1 1.00E-3 1.75E-3 2.00E-3 2.31E-3 2.31E-3 2.31E-3 2.31E-3 0.0 0.0 0.0 24922dft:scf 1 1 1 9.20E-2 9.42E-2 9.80E-2 1.00E-1 1.00E-1 1.00E-1 1.00E-1 0.0 0.0 0.0 24923dft:total 1 1 1 0.10 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 24924 24925 The average no. of pstat calls per process was 2.49D+02 24926 with a timing overhead of 9.96D-05s 24927 24928 24929 Task times cpu: 0.1s wall: 0.1s 24930 24931 24932 NWChem Input Module 24933 ------------------- 24934 24935 24936 24937 NWChem DFT Module 24938 ----------------- 24939 24940 24941 24942 24943 Summary of "ao basis" -> "ao basis" (cartesian) 24944 ------------------------------------------------------------------------------ 24945 Tag Description Shells Functions and Types 24946 ---------------- ------------------------------ ------ --------------------- 24947 Ne user specified 6 15 3s2p1d 24948 24949 24950 Caching 1-el integrals 24951 24952 General Information 24953 ------------------- 24954 SCF calculation type: DFT 24955 Wavefunction type: closed shell. 24956 No. of atoms : 1 24957 No. of electrons : 10 24958 Alpha electrons : 5 24959 Beta electrons : 5 24960 Charge : 0 24961 Spin multiplicity: 1 24962 Use of symmetry is: off; symmetry adaption is: off 24963 Maximum number of iterations: 30 24964 AO basis - number of functions: 15 24965 number of shells: 6 24966 Convergence on energy requested: 1.00D-06 24967 Convergence on density requested: 1.00D-05 24968 Convergence on gradient requested: 5.00D-04 24969 24970 XC Information 24971 -------------- 24972 Slater Exchange Functional 1.000 local 24973 VWN V Correlation Functional 1.000 local 24974 24975 Grid Information 24976 ---------------- 24977 Grid used for XC integration: medium 24978 Radial quadrature: Mura-Knowles 24979 Angular quadrature: Lebedev. 24980 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 24981 --- ---------- --------- --------- --------- 24982 Ne 0.50 49 3.0 434 24983 Grid pruning is: on 24984 Number of quadrature shells: 49 24985 Spatial weights used: Erf1 24986 24987 Convergence Information 24988 ----------------------- 24989 Convergence aids based upon iterative change in 24990 total energy or number of iterations. 24991 Levelshifting, if invoked, occurs when the 24992 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 24993 DIIS, if invoked, will attempt to extrapolate 24994 using up to (NFOCK): 10 stored Fock matrices. 24995 24996 Damping( 0%) Levelshifting(0.5) DIIS 24997 --------------- ------------------- --------------- 24998 dE on: start ASAP start 24999 dE off: 2 iters 30 iters 30 iters 25000 25001 25002 Screening Tolerance Information 25003 ------------------------------- 25004 Density screening/tol_rho: 1.00D-10 25005 AO Gaussian exp screening on grid/accAOfunc: 14 25006 CD Gaussian exp screening on grid/accCDfunc: 20 25007 XC Gaussian exp screening on grid/accXCfunc: 20 25008 Schwarz screening/accCoul: 1.00D-08 25009 25010 ================================== 25011 === Current Density Functional === 25012 ================================== 25013 25014 1.00000000 BOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 110, 10664 (1999) doi:10.1063/1.479012) 25015 25016 Superposition of Atomic Density Guess 25017 ------------------------------------- 25018 25019 Sum of atomic energies: -128.50462544 25020 25021 Non-variational initial energy 25022 ------------------------------ 25023 25024 Total energy = -128.504625 25025 1-e energy = -182.542959 25026 2-e energy = 54.038334 25027 HOMO = -0.852610 25028 LUMO = 1.078259 25029 25030 Time after variat. SCF: 8.7 25031 Time prior to 1st pass: 8.7 25032 25033 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 25034 Record size in doubles = 12289 No. of grid_pts per rec = 3070 25035 Max. records in memory = 3 Max. recs in file = 253312716 25036 25037 25038 Memory utilization after 1st SCF pass: 25039 Heap Space remaining (MW): 13.07 13069003 25040 Stack Space remaining (MW): 13.11 13107024 25041 25042 convergence iter energy DeltaE RMS-Dens Diis-err time 25043 ---------------- ----- ----------------- --------- --------- --------- ------ 25044 d= 0,ls=0.0,diis 1 -128.9330133315 -1.29D+02 7.59D-03 8.16D-02 8.7 25045 d= 0,ls=0.0,diis 2 -128.9336745220 -6.61D-04 4.55D-03 9.21D-03 8.8 25046 d= 0,ls=0.0,diis 3 -128.9337848213 -1.10D-04 2.18D-03 7.53D-03 8.8 25047 d= 0,ls=0.0,diis 4 -128.9343260848 -5.41D-04 4.91D-06 4.33D-08 8.8 25048 d= 0,ls=0.0,diis 5 -128.9343260878 -2.99D-09 6.83D-08 6.41D-12 8.8 25049 25050 25051 Total DFT energy = -128.934326087758 25052 One electron energy = -182.381300081143 25053 Coulomb energy = 65.911686869984 25054 Exchange-Corr. energy = -12.464712876598 25055 Nuclear repulsion energy = 0.000000000000 25056 25057 Numeric. integr. density = 9.999999378830 25058 25059 Total iterative time = 0.1s 25060 25061 25062 25063 DFT Final Molecular Orbital Analysis 25064 ------------------------------------ 25065 25066 Vector 1 Occ=2.000000D+00 E=-3.052089D+01 25067 MO Center= 3.4D-18, 3.3D-18, 1.5D-18, r^2= 9.5D-03 25068 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25069 ----- ------------ --------------- ----- ------------ --------------- 25070 1 0.999121 1 Ne s 25071 25072 Vector 2 Occ=2.000000D+00 E=-1.316945D+00 25073 MO Center= 2.3D-17, 5.2D-17, -3.5D-17, r^2= 2.7D-01 25074 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25075 ----- ------------ --------------- ----- ------------ --------------- 25076 2 0.565623 1 Ne s 3 0.528694 1 Ne s 25077 1 -0.259722 1 Ne s 25078 25079 Vector 3 Occ=2.000000D+00 E=-4.782877D-01 25080 MO Center= 1.9D-19, -7.5D-17, -3.4D-17, r^2= 3.5D-01 25081 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25082 ----- ------------ --------------- ----- ------------ --------------- 25083 6 0.792061 1 Ne pz 9 0.325822 1 Ne pz 25084 25085 Vector 4 Occ=2.000000D+00 E=-4.782877D-01 25086 MO Center= -1.2D-16, -1.2D-16, -1.0D-18, r^2= 3.5D-01 25087 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25088 ----- ------------ --------------- ----- ------------ --------------- 25089 5 0.589590 1 Ne py 4 0.537524 1 Ne px 25090 8 0.242534 1 Ne py 7 0.221116 1 Ne px 25091 25092 Vector 5 Occ=2.000000D+00 E=-4.782877D-01 25093 MO Center= -2.7D-17, 9.3D-18, 1.5D-17, r^2= 3.5D-01 25094 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25095 ----- ------------ --------------- ----- ------------ --------------- 25096 4 0.581804 1 Ne px 5 -0.546667 1 Ne py 25097 7 0.239331 1 Ne px 8 -0.224877 1 Ne py 25098 25099 Vector 6 Occ=0.000000D+00 E= 7.838934D-01 25100 MO Center= 1.0D-15, 4.8D-17, -2.8D-16, r^2= 1.1D+00 25101 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25102 ----- ------------ --------------- ----- ------------ --------------- 25103 7 1.035498 1 Ne px 4 -0.758021 1 Ne px 25104 9 -0.290768 1 Ne pz 6 0.212853 1 Ne pz 25105 25106 Vector 7 Occ=0.000000D+00 E= 7.838934D-01 25107 MO Center= 1.1D-16, -1.7D-16, 2.6D-16, r^2= 1.1D+00 25108 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25109 ----- ------------ --------------- ----- ------------ --------------- 25110 9 0.914022 1 Ne pz 6 -0.669096 1 Ne pz 25111 8 -0.511315 1 Ne py 5 0.374301 1 Ne py 25112 7 0.245782 1 Ne px 4 -0.179921 1 Ne px 25113 25114 Vector 8 Occ=0.000000D+00 E= 7.838934D-01 25115 MO Center= 2.3D-16, 1.5D-15, 7.2D-16, r^2= 1.1D+00 25116 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25117 ----- ------------ --------------- ----- ------------ --------------- 25118 8 0.946234 1 Ne py 5 -0.692677 1 Ne py 25119 9 0.487140 1 Ne pz 6 -0.356604 1 Ne pz 25120 7 0.156917 1 Ne px 25121 25122 Vector 9 Occ=0.000000D+00 E= 1.052440D+00 25123 MO Center= -1.1D-15, -1.3D-15, -7.4D-16, r^2= 9.2D-01 25124 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25125 ----- ------------ --------------- ----- ------------ --------------- 25126 3 2.612185 1 Ne s 2 -1.480763 1 Ne s 25127 10 -0.541612 1 Ne dxx 13 -0.541612 1 Ne dyy 25128 15 -0.541612 1 Ne dzz 25129 25130 Vector 10 Occ=0.000000D+00 E= 2.604253D+00 25131 MO Center= -2.4D-17, -1.3D-16, 2.8D-17, r^2= 4.1D-01 25132 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25133 ----- ------------ --------------- ----- ------------ --------------- 25134 14 1.533248 1 Ne dyz 11 0.572320 1 Ne dxy 25135 13 0.309967 1 Ne dyy 10 -0.246307 1 Ne dxx 25136 25137 Vector 11 Occ=0.000000D+00 E= 2.604253D+00 25138 MO Center= -1.9D-17, 5.7D-17, -8.6D-18, r^2= 4.1D-01 25139 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25140 ----- ------------ --------------- ----- ------------ --------------- 25141 12 1.471181 1 Ne dxz 11 -0.857653 1 Ne dxy 25142 14 0.254209 1 Ne dyz 25143 25144 Vector 12 Occ=0.000000D+00 E= 2.604253D+00 25145 MO Center= -1.5D-17, -6.3D-17, 3.5D-17, r^2= 4.1D-01 25146 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25147 ----- ------------ --------------- ----- ------------ --------------- 25148 13 -0.837606 1 Ne dyy 10 0.770320 1 Ne dxx 25149 14 0.625885 1 Ne dyz 25150 25151 Vector 13 Occ=0.000000D+00 E= 2.604253D+00 25152 MO Center= 3.6D-17, -4.8D-17, -1.1D-16, r^2= 4.1D-01 25153 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25154 ----- ------------ --------------- ----- ------------ --------------- 25155 11 1.082158 1 Ne dxy 12 0.668137 1 Ne dxz 25156 15 -0.622260 1 Ne dzz 10 0.448800 1 Ne dxx 25157 14 -0.380909 1 Ne dyz 13 0.173460 1 Ne dyy 25158 25159 Vector 14 Occ=0.000000D+00 E= 2.604253D+00 25160 MO Center= 7.3D-17, -3.4D-17, 1.3D-16, r^2= 4.1D-01 25161 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25162 ----- ------------ --------------- ----- ------------ --------------- 25163 11 0.870326 1 Ne dxy 15 0.775860 1 Ne dzz 25164 12 0.623143 1 Ne dxz 13 -0.400619 1 Ne dyy 25165 10 -0.375240 1 Ne dxx 14 -0.218418 1 Ne dyz 25166 25167 Vector 15 Occ=0.000000D+00 E= 4.745193D+00 25168 MO Center= -1.9D-17, -1.1D-17, -3.7D-17, r^2= 5.6D-01 25169 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25170 ----- ------------ --------------- ----- ------------ --------------- 25171 3 2.659442 1 Ne s 10 -1.418185 1 Ne dxx 25172 13 -1.418185 1 Ne dyy 15 -1.418185 1 Ne dzz 25173 1 -0.439711 1 Ne s 2 0.387549 1 Ne s 25174 25175 ----------------------- 25176 Performance information 25177 ----------------------- 25178 25179 Timer overhead = 4.00D-07 seconds/call 25180 25181 Nr. of calls CPU time (s) Wall time (s) GFlops 25182 --------------- ------------------- ------------------------------ ------------------- 25183Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 25184dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.28E-4 2.28E-4 2.29E-4 4.57E-5 0.0 0.0 0.0 25185dft: gues 1 1 1 2.20E-2 2.30E-2 2.40E-2 2.36E-2 2.36E-2 2.36E-2 2.36E-2 0.0 0.0 0.0 25186dft: xc 5 5 5 5.40E-2 5.65E-2 6.00E-2 6.09E-2 6.09E-2 6.09E-2 1.22E-2 0.0 0.0 0.0 25187dft:xcrho 35 42 50 3.00E-3 4.75E-3 6.00E-3 4.86E-3 5.01E-3 5.26E-3 1.05E-4 0.0 0.0 0.0 25188dft:tabcd 35 42 50 3.00E-3 5.50E-3 8.00E-3 6.24E-3 6.38E-3 6.63E-3 1.33E-4 0.0 0.0 0.0 25189dft:ebf 35 42 50 5.00E-3 6.25E-3 8.00E-3 6.06E-3 6.31E-3 6.73E-3 1.35E-4 0.0 0.0 0.0 25190dft:excf 35 42 50 8.00E-3 8.75E-3 1.10E-2 8.62E-3 8.92E-3 9.24E-3 1.85E-4 0.0 0.0 0.0 25191dft:diag 6 6 6 0.0 0.0 0.0 2.87E-4 2.88E-4 2.89E-4 4.81E-5 0.0 0.0 0.0 25192dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.79E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 25193dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 4.76E-4 4.76E-4 4.77E-4 9.54E-5 0.0 0.0 0.0 25194dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.68E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 25195dft:fockb 5 5 5 5.50E-2 5.75E-2 6.10E-2 6.14E-2 6.14E-2 6.14E-2 1.23E-2 0.0 0.0 0.0 25196dft:dgemm 41 41 41 0.0 0.0 0.0 9.97E-4 1.03E-3 1.05E-3 2.56E-5 0.0 0.0 0.0 25197dft:scfen 1 1 1 9.99E-4 1.25E-3 2.00E-3 2.40E-3 2.40E-3 2.40E-3 2.40E-3 0.0 0.0 0.0 25198dft:scf 1 1 1 8.30E-2 8.50E-2 9.00E-2 9.20E-2 9.20E-2 9.20E-2 9.20E-2 0.0 0.0 0.0 25199dft:total 1 1 1 9.50E-2 9.70E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 25200 25201 The average no. of pstat calls per process was 2.49D+02 25202 with a timing overhead of 9.96D-05s 25203 25204 25205 Task times cpu: 0.1s wall: 0.1s 25206 25207 25208 NWChem Input Module 25209 ------------------- 25210 25211 25212 25213 NWChem DFT Module 25214 ----------------- 25215 25216 25217 25218 25219 Summary of "ao basis" -> "ao basis" (cartesian) 25220 ------------------------------------------------------------------------------ 25221 Tag Description Shells Functions and Types 25222 ---------------- ------------------------------ ------ --------------------- 25223 Ne user specified 6 15 3s2p1d 25224 25225 25226 Caching 1-el integrals 25227 25228 General Information 25229 ------------------- 25230 SCF calculation type: DFT 25231 Wavefunction type: closed shell. 25232 No. of atoms : 1 25233 No. of electrons : 10 25234 Alpha electrons : 5 25235 Beta electrons : 5 25236 Charge : 0 25237 Spin multiplicity: 1 25238 Use of symmetry is: off; symmetry adaption is: off 25239 Maximum number of iterations: 30 25240 AO basis - number of functions: 15 25241 number of shells: 6 25242 Convergence on energy requested: 1.00D-06 25243 Convergence on density requested: 1.00D-05 25244 Convergence on gradient requested: 5.00D-04 25245 25246 XC Information 25247 -------------- 25248 Slater Exchange Functional 1.000 local 25249 VWN V Correlation Functional 1.000 local 25250 25251 Grid Information 25252 ---------------- 25253 Grid used for XC integration: medium 25254 Radial quadrature: Mura-Knowles 25255 Angular quadrature: Lebedev. 25256 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 25257 --- ---------- --------- --------- --------- 25258 Ne 0.50 49 3.0 434 25259 Grid pruning is: on 25260 Number of quadrature shells: 49 25261 Spatial weights used: Erf1 25262 25263 Convergence Information 25264 ----------------------- 25265 Convergence aids based upon iterative change in 25266 total energy or number of iterations. 25267 Levelshifting, if invoked, occurs when the 25268 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 25269 DIIS, if invoked, will attempt to extrapolate 25270 using up to (NFOCK): 10 stored Fock matrices. 25271 25272 Damping( 0%) Levelshifting(0.5) DIIS 25273 --------------- ------------------- --------------- 25274 dE on: start ASAP start 25275 dE off: 2 iters 30 iters 30 iters 25276 25277 25278 Screening Tolerance Information 25279 ------------------------------- 25280 Density screening/tol_rho: 1.00D-10 25281 AO Gaussian exp screening on grid/accAOfunc: 14 25282 CD Gaussian exp screening on grid/accCDfunc: 20 25283 XC Gaussian exp screening on grid/accXCfunc: 20 25284 Schwarz screening/accCoul: 1.00D-08 25285 25286 ================================== 25287 === Current Density Functional === 25288 ================================== 25289 25290 0.42800000 Hartree-Fock Exchange 25291 1.00000000 MPW1K (BJ Lynch, PL Fast, M Harris, DG Truhlar, J.Phys.Chem. A 104, 4811 (2000) doi:10.1021/jp000497z) 25292 25293 Superposition of Atomic Density Guess 25294 ------------------------------------- 25295 25296 Sum of atomic energies: -128.50462544 25297 25298 Non-variational initial energy 25299 ------------------------------ 25300 25301 Total energy = -128.504625 25302 1-e energy = -182.542959 25303 2-e energy = 54.038334 25304 HOMO = -0.852610 25305 LUMO = 1.078259 25306 25307 Time after variat. SCF: 8.8 25308 Time prior to 1st pass: 8.8 25309 25310 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 25311 Record size in doubles = 12289 No. of grid_pts per rec = 3070 25312 Max. records in memory = 3 Max. recs in file = 253312716 25313 25314 25315 Memory utilization after 1st SCF pass: 25316 Heap Space remaining (MW): 13.07 13069003 25317 Stack Space remaining (MW): 13.11 13107024 25318 25319 convergence iter energy DeltaE RMS-Dens Diis-err time 25320 ---------------- ----- ----------------- --------- --------- --------- ------ 25321 d= 0,ls=0.0,diis 1 -128.9129293453 -1.29D+02 2.06D-03 2.24D-02 8.8 25322 d= 0,ls=0.0,diis 2 -128.9131454126 -2.16D-04 5.84D-04 1.63D-04 8.9 25323 d= 0,ls=0.0,diis 3 -128.9131499024 -4.49D-06 2.62D-04 1.12D-04 8.9 25324 d= 0,ls=0.0,diis 4 -128.9131577991 -7.90D-06 5.79D-06 1.44D-08 8.9 25325 d= 0,ls=0.0,diis 5 -128.9131578002 -1.13D-09 2.50D-07 1.26D-10 8.9 25326 25327 25328 Total DFT energy = -128.913157800210 25329 One electron energy = -182.517972232089 25330 Coulomb energy = 66.070671549557 25331 Exchange-Corr. energy = -12.465857117679 25332 Nuclear repulsion energy = 0.000000000000 25333 25334 Numeric. integr. density = 9.999999391174 25335 25336 Total iterative time = 0.1s 25337 25338 25339 25340 DFT Final Molecular Orbital Analysis 25341 ------------------------------------ 25342 25343 Vector 1 Occ=2.000000D+00 E=-3.147421D+01 25344 MO Center= 1.5D-19, 1.4D-18, -8.4D-19, r^2= 9.5D-03 25345 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25346 ----- ------------ --------------- ----- ------------ --------------- 25347 1 0.999669 1 Ne s 25348 25349 Vector 2 Occ=2.000000D+00 E=-1.603400D+00 25350 MO Center= -1.1D-19, -8.9D-17, 5.4D-18, r^2= 2.7D-01 25351 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25352 ----- ------------ --------------- ----- ------------ --------------- 25353 2 0.572850 1 Ne s 3 0.507333 1 Ne s 25354 1 -0.258319 1 Ne s 25355 25356 Vector 3 Occ=2.000000D+00 E=-6.588272D-01 25357 MO Center= -6.8D-18, 4.6D-17, 7.1D-20, r^2= 3.5D-01 25358 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25359 ----- ------------ --------------- ----- ------------ --------------- 25360 5 0.791992 1 Ne py 8 0.321602 1 Ne py 25361 6 0.151818 1 Ne pz 25362 25363 Vector 4 Occ=2.000000D+00 E=-6.588272D-01 25364 MO Center= 4.7D-17, -4.0D-18, 6.5D-18, r^2= 3.5D-01 25365 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25366 ----- ------------ --------------- ----- ------------ --------------- 25367 6 0.594572 1 Ne pz 4 0.531396 1 Ne px 25368 9 0.241436 1 Ne pz 7 0.215783 1 Ne px 25369 25370 Vector 5 Occ=2.000000D+00 E=-6.588272D-01 25371 MO Center= 5.7D-17, -1.6D-17, -2.0D-17, r^2= 3.5D-01 25372 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25373 ----- ------------ --------------- ----- ------------ --------------- 25374 4 0.606562 1 Ne px 6 -0.523284 1 Ne pz 25375 7 0.246305 1 Ne px 9 -0.212489 1 Ne pz 25376 25377 Vector 6 Occ=0.000000D+00 E= 9.006624D-01 25378 MO Center= 2.3D-16, 4.4D-16, 1.4D-16, r^2= 1.1D+00 25379 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25380 ----- ------------ --------------- ----- ------------ --------------- 25381 8 0.906235 1 Ne py 5 -0.660710 1 Ne py 25382 7 0.502539 1 Ne px 4 -0.366387 1 Ne px 25383 9 0.292645 1 Ne pz 6 -0.213359 1 Ne pz 25384 25385 Vector 7 Occ=0.000000D+00 E= 9.006624D-01 25386 MO Center= -4.5D-16, 9.9D-17, 4.4D-16, r^2= 1.1D+00 25387 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25388 ----- ------------ --------------- ----- ------------ --------------- 25389 9 -0.765681 1 Ne pz 7 0.739385 1 Ne px 25390 6 0.558237 1 Ne pz 4 -0.539065 1 Ne px 25391 8 -0.162758 1 Ne py 25392 25393 Vector 8 Occ=0.000000D+00 E= 9.006624D-01 25394 MO Center= -2.6D-16, 2.6D-16, -3.1D-16, r^2= 1.1D+00 25395 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25396 ----- ------------ --------------- ----- ------------ --------------- 25397 9 0.698240 1 Ne pz 7 0.600177 1 Ne px 25398 8 -0.558298 1 Ne py 6 -0.509067 1 Ne pz 25399 4 -0.437572 1 Ne px 5 0.407039 1 Ne py 25400 25401 Vector 9 Occ=0.000000D+00 E= 1.161185D+00 25402 MO Center= 4.2D-16, -6.9D-16, -2.6D-16, r^2= 9.3D-01 25403 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25404 ----- ------------ --------------- ----- ------------ --------------- 25405 3 2.641399 1 Ne s 2 -1.473660 1 Ne s 25406 10 -0.555669 1 Ne dxx 13 -0.555669 1 Ne dyy 25407 15 -0.555669 1 Ne dzz 25408 25409 Vector 10 Occ=0.000000D+00 E= 2.759516D+00 25410 MO Center= -1.4D-16, 6.1D-17, -3.7D-17, r^2= 4.1D-01 25411 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25412 ----- ------------ --------------- ----- ------------ --------------- 25413 10 0.765768 1 Ne dxx 11 -0.711203 1 Ne dxy 25414 14 -0.668937 1 Ne dyz 13 -0.613802 1 Ne dyy 25415 12 0.272430 1 Ne dxz 15 -0.151966 1 Ne dzz 25416 25417 Vector 11 Occ=0.000000D+00 E= 2.759516D+00 25418 MO Center= 9.9D-17, 2.4D-17, 4.0D-17, r^2= 4.1D-01 25419 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25420 ----- ------------ --------------- ----- ------------ --------------- 25421 11 1.209527 1 Ne dxy 14 0.762346 1 Ne dyz 25422 10 0.481355 1 Ne dxx 13 -0.419216 1 Ne dyy 25423 12 0.365050 1 Ne dxz 25424 25425 Vector 12 Occ=0.000000D+00 E= 2.759516D+00 25426 MO Center= -1.0D-16, 5.8D-17, 4.9D-17, r^2= 4.1D-01 25427 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25428 ----- ------------ --------------- ----- ------------ --------------- 25429 14 1.288603 1 Ne dyz 11 -0.979147 1 Ne dxy 25430 12 0.576055 1 Ne dxz 25431 25432 Vector 13 Occ=0.000000D+00 E= 2.759516D+00 25433 MO Center= -2.7D-17, 8.2D-18, -9.3D-17, r^2= 4.1D-01 25434 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25435 ----- ------------ --------------- ----- ------------ --------------- 25436 12 1.566710 1 Ne dxz 14 -0.525874 1 Ne dyz 25437 10 -0.277960 1 Ne dxx 11 0.192472 1 Ne dxy 25438 25439 Vector 14 Occ=0.000000D+00 E= 2.759516D+00 25440 MO Center= 1.1D-17, -5.8D-17, 1.4D-16, r^2= 4.1D-01 25441 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25442 ----- ------------ --------------- ----- ------------ --------------- 25443 15 0.968902 1 Ne dzz 13 -0.648625 1 Ne dyy 25444 10 -0.320277 1 Ne dxx 11 -0.188313 1 Ne dxy 25445 14 0.185226 1 Ne dyz 25446 25447 Vector 15 Occ=0.000000D+00 E= 4.985735D+00 25448 MO Center= 1.4D-17, -3.5D-18, -4.2D-18, r^2= 5.5D-01 25449 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25450 ----- ------------ --------------- ----- ------------ --------------- 25451 3 2.634627 1 Ne s 10 -1.412715 1 Ne dxx 25452 13 -1.412715 1 Ne dyy 15 -1.412715 1 Ne dzz 25453 1 -0.439365 1 Ne s 2 0.403692 1 Ne s 25454 25455 ----------------------- 25456 Performance information 25457 ----------------------- 25458 25459 Timer overhead = 5.00D-07 seconds/call 25460 25461 Nr. of calls CPU time (s) Wall time (s) GFlops 25462 --------------- ------------------- ------------------------------ ------------------- 25463Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 25464dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.23E-4 2.24E-4 4.48E-5 0.0 0.0 0.0 25465dft: gues 1 1 1 2.20E-2 2.30E-2 2.40E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 25466dft: xc 5 5 5 7.10E-2 7.22E-2 7.50E-2 7.62E-2 7.62E-2 7.62E-2 1.52E-2 0.0 0.0 0.0 25467dft:xcrho 30 42 50 3.00E-3 4.25E-3 5.00E-3 4.92E-3 5.01E-3 5.20E-3 1.04E-4 0.0 0.0 0.0 25468dft:tabcd 30 42 50 6.00E-3 6.75E-3 7.00E-3 6.28E-3 6.44E-3 6.67E-3 1.33E-4 0.0 0.0 0.0 25469dft:ebf 30 42 50 5.00E-3 5.75E-3 6.00E-3 5.99E-3 6.31E-3 6.72E-3 1.34E-4 0.0 0.0 0.0 25470dft:excf 30 42 50 1.40E-2 1.50E-2 1.60E-2 1.42E-2 1.45E-2 1.50E-2 3.01E-4 0.0 0.0 0.0 25471dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.95E-4 2.95E-4 2.96E-4 4.93E-5 0.0 0.0 0.0 25472dft:vcoul 5 5 5 0.0 0.0 0.0 3.39E-5 3.58E-5 3.77E-5 7.53E-6 0.0 0.0 0.0 25473dft:bld12 5 5 5 0.0 0.0 0.0 4.64E-4 4.64E-4 4.66E-4 9.32E-5 0.0 0.0 0.0 25474dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.67E-3 1.67E-3 1.67E-3 3.34E-4 0.0 0.0 0.0 25475dft:fockb 5 5 5 7.10E-2 7.22E-2 7.50E-2 7.66E-2 7.66E-2 7.66E-2 1.53E-2 0.0 0.0 0.0 25476dft:dgemm 41 41 41 0.0 0.0 0.0 9.82E-4 1.02E-3 1.04E-3 2.53E-5 0.0 0.0 0.0 25477dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.46E-3 2.46E-3 2.46E-3 2.46E-3 0.0 0.0 0.0 25478dft:scf 1 1 1 9.70E-2 1.00E-1 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 25479dft:total 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 25480 25481 The average no. of pstat calls per process was 2.49D+02 25482 with a timing overhead of 1.24D-04s 25483 25484 25485 Task times cpu: 0.1s wall: 0.1s 25486 25487 25488 NWChem Input Module 25489 ------------------- 25490 25491 25492 25493 NWChem DFT Module 25494 ----------------- 25495 25496 25497 25498 25499 Summary of "ao basis" -> "ao basis" (cartesian) 25500 ------------------------------------------------------------------------------ 25501 Tag Description Shells Functions and Types 25502 ---------------- ------------------------------ ------ --------------------- 25503 Ne user specified 6 15 3s2p1d 25504 25505 25506 Caching 1-el integrals 25507 25508 General Information 25509 ------------------- 25510 SCF calculation type: DFT 25511 Wavefunction type: closed shell. 25512 No. of atoms : 1 25513 No. of electrons : 10 25514 Alpha electrons : 5 25515 Beta electrons : 5 25516 Charge : 0 25517 Spin multiplicity: 1 25518 Use of symmetry is: off; symmetry adaption is: off 25519 Maximum number of iterations: 30 25520 AO basis - number of functions: 15 25521 number of shells: 6 25522 Convergence on energy requested: 1.00D-06 25523 Convergence on density requested: 1.00D-05 25524 Convergence on gradient requested: 5.00D-04 25525 25526 XC Information 25527 -------------- 25528 Slater Exchange Functional 1.000 local 25529 VWN V Correlation Functional 1.000 local 25530 25531 Grid Information 25532 ---------------- 25533 Grid used for XC integration: medium 25534 Radial quadrature: Mura-Knowles 25535 Angular quadrature: Lebedev. 25536 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 25537 --- ---------- --------- --------- --------- 25538 Ne 0.50 49 3.0 434 25539 Grid pruning is: on 25540 Number of quadrature shells: 49 25541 Spatial weights used: Erf1 25542 25543 Convergence Information 25544 ----------------------- 25545 Convergence aids based upon iterative change in 25546 total energy or number of iterations. 25547 Levelshifting, if invoked, occurs when the 25548 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 25549 DIIS, if invoked, will attempt to extrapolate 25550 using up to (NFOCK): 10 stored Fock matrices. 25551 25552 Damping( 0%) Levelshifting(0.5) DIIS 25553 --------------- ------------------- --------------- 25554 dE on: start ASAP start 25555 dE off: 2 iters 30 iters 30 iters 25556 25557 25558 Screening Tolerance Information 25559 ------------------------------- 25560 Density screening/tol_rho: 1.00D-10 25561 AO Gaussian exp screening on grid/accAOfunc: 14 25562 CD Gaussian exp screening on grid/accCDfunc: 20 25563 XC Gaussian exp screening on grid/accXCfunc: 20 25564 Schwarz screening/accCoul: 1.00D-08 25565 25566 ================================== 25567 === Current Density Functional === 25568 ================================== 25569 25570 0.31000000 Hartree-Fock Exchange 25571 1.00000000 MPW1B95 (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) 25572 25573 Superposition of Atomic Density Guess 25574 ------------------------------------- 25575 25576 Sum of atomic energies: -128.50462544 25577 25578 Non-variational initial energy 25579 ------------------------------ 25580 25581 Total energy = -128.504625 25582 1-e energy = -182.542959 25583 2-e energy = 54.038334 25584 HOMO = -0.852610 25585 LUMO = 1.078259 25586 25587 Time after variat. SCF: 8.9 25588 Time prior to 1st pass: 8.9 25589 25590 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 25591 Record size in doubles = 12289 No. of grid_pts per rec = 3070 25592 Max. records in memory = 3 Max. recs in file = 253312716 25593 25594 25595 Memory utilization after 1st SCF pass: 25596 Heap Space remaining (MW): 13.07 13069003 25597 Stack Space remaining (MW): 13.11 13107024 25598 25599 convergence iter energy DeltaE RMS-Dens Diis-err time 25600 ---------------- ----- ----------------- --------- --------- --------- ------ 25601 d= 0,ls=0.0,diis 1 -128.9278374142 -1.29D+02 3.56D-03 2.94D-02 9.0 25602 d= 0,ls=0.0,diis 2 -128.9281911997 -3.54D-04 1.04D-03 4.90D-04 9.0 25603 d= 0,ls=0.0,diis 3 -128.9281981154 -6.92D-06 4.99D-04 4.02D-04 9.0 25604 d= 0,ls=0.0,diis 4 -128.9282266242 -2.85D-05 4.01D-06 4.51D-09 9.0 25605 d= 0,ls=0.0,diis 5 -128.9282266247 -4.36D-10 3.12D-07 1.73D-10 9.0 25606 25607 25608 Total DFT energy = -128.928226624669 25609 One electron energy = -182.499010062962 25610 Coulomb energy = 66.048672753984 25611 Exchange-Corr. energy = -12.477889315691 25612 Nuclear repulsion energy = 0.000000000000 25613 25614 Numeric. integr. density = 9.999999389311 25615 25616 Total iterative time = 0.1s 25617 25618 25619 25620 DFT Final Molecular Orbital Analysis 25621 ------------------------------------ 25622 25623 Vector 1 Occ=2.000000D+00 E=-3.120619D+01 25624 MO Center= -1.6D-18, 2.5D-18, -4.3D-20, r^2= 9.5D-03 25625 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25626 ----- ------------ --------------- ----- ------------ --------------- 25627 1 0.999631 1 Ne s 25628 25629 Vector 2 Occ=2.000000D+00 E=-1.513395D+00 25630 MO Center= 4.6D-17, -1.3D-16, -1.9D-18, r^2= 2.7D-01 25631 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25632 ----- ------------ --------------- ----- ------------ --------------- 25633 2 0.571173 1 Ne s 3 0.514892 1 Ne s 25634 1 -0.258774 1 Ne s 25635 25636 Vector 3 Occ=2.000000D+00 E=-6.035904D-01 25637 MO Center= -2.9D-18, 9.1D-18, 3.9D-17, r^2= 3.5D-01 25638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25639 ----- ------------ --------------- ----- ------------ --------------- 25640 6 0.624368 1 Ne pz 4 -0.502290 1 Ne px 25641 9 0.254029 1 Ne pz 7 -0.204361 1 Ne px 25642 25643 Vector 4 Occ=2.000000D+00 E=-6.035904D-01 25644 MO Center= -1.9D-17, 1.4D-17, -9.4D-18, r^2= 3.5D-01 25645 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25646 ----- ------------ --------------- ----- ------------ --------------- 25647 4 0.566061 1 Ne px 6 0.495932 1 Ne pz 25648 5 0.288856 1 Ne py 7 0.230307 1 Ne px 25649 9 0.201774 1 Ne pz 25650 25651 Vector 5 Occ=2.000000D+00 E=-6.035904D-01 25652 MO Center= -7.0D-17, 1.5D-16, -2.4D-17, r^2= 3.5D-01 25653 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25654 ----- ------------ --------------- ----- ------------ --------------- 25655 5 0.747457 1 Ne py 8 0.304109 1 Ne py 25656 4 -0.277654 1 Ne px 25657 25658 Vector 6 Occ=0.000000D+00 E= 8.650289D-01 25659 MO Center= 2.0D-17, -1.9D-16, 2.8D-17, r^2= 1.1D+00 25660 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25661 ----- ------------ --------------- ----- ------------ --------------- 25662 8 1.017150 1 Ne py 5 -0.742027 1 Ne py 25663 9 -0.352887 1 Ne pz 6 0.257437 1 Ne pz 25664 25665 Vector 7 Occ=0.000000D+00 E= 8.650289D-01 25666 MO Center= 2.6D-16, 5.4D-17, 1.7D-17, r^2= 1.1D+00 25667 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25668 ----- ------------ --------------- ----- ------------ --------------- 25669 7 1.070087 1 Ne px 4 -0.780645 1 Ne px 25670 25671 Vector 8 Occ=0.000000D+00 E= 8.650289D-01 25672 MO Center= 1.3D-17, 2.1D-17, 1.1D-17, r^2= 1.1D+00 25673 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25674 ----- ------------ --------------- ----- ------------ --------------- 25675 9 1.011031 1 Ne pz 6 -0.737563 1 Ne pz 25676 8 0.350578 1 Ne py 5 -0.255752 1 Ne py 25677 25678 Vector 9 Occ=0.000000D+00 E= 1.129865D+00 25679 MO Center= -2.2D-16, 2.0D-16, -1.0D-16, r^2= 9.3D-01 25680 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25681 ----- ------------ --------------- ----- ------------ --------------- 25682 3 2.633566 1 Ne s 2 -1.475597 1 Ne s 25683 10 -0.551894 1 Ne dxx 13 -0.551894 1 Ne dyy 25684 15 -0.551894 1 Ne dzz 25685 25686 Vector 10 Occ=0.000000D+00 E= 2.716342D+00 25687 MO Center= 4.6D-17, -9.4D-17, 1.4D-17, r^2= 4.1D-01 25688 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25689 ----- ------------ --------------- ----- ------------ --------------- 25690 11 1.664282 1 Ne dxy 12 -0.307071 1 Ne dxz 25691 14 0.191530 1 Ne dyz 13 0.179954 1 Ne dyy 25692 25693 Vector 11 Occ=0.000000D+00 E= 2.716342D+00 25694 MO Center= 7.3D-18, -2.2D-17, 5.8D-17, r^2= 4.1D-01 25695 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25696 ----- ------------ --------------- ----- ------------ --------------- 25697 14 1.572160 1 Ne dyz 12 -0.631731 1 Ne dxz 25698 11 -0.270389 1 Ne dxy 25699 25700 Vector 12 Occ=0.000000D+00 E= 2.716342D+00 25701 MO Center= -1.0D-16, 5.2D-19, -2.8D-18, r^2= 4.1D-01 25702 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25703 ----- ------------ --------------- ----- ------------ --------------- 25704 10 0.872145 1 Ne dxx 13 -0.829821 1 Ne dyy 25705 11 0.304235 1 Ne dxy 25706 25707 Vector 13 Occ=0.000000D+00 E= 2.716342D+00 25708 MO Center= -8.6D-17, -3.6D-17, 5.3D-18, r^2= 4.1D-01 25709 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25710 ----- ------------ --------------- ----- ------------ --------------- 25711 12 1.580727 1 Ne dxz 14 0.671530 1 Ne dyz 25712 11 0.196174 1 Ne dxy 25713 25714 Vector 14 Occ=0.000000D+00 E= 2.716342D+00 25715 MO Center= 2.7D-17, 1.2D-16, -3.5D-17, r^2= 4.1D-01 25716 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25717 ----- ------------ --------------- ----- ------------ --------------- 25718 15 0.988047 1 Ne dzz 13 -0.516669 1 Ne dyy 25719 10 -0.471378 1 Ne dxx 14 -0.200402 1 Ne dyz 25720 11 0.161285 1 Ne dxy 25721 25722 Vector 15 Occ=0.000000D+00 E= 4.908381D+00 25723 MO Center= 5.0D-18, -1.9D-17, -1.9D-19, r^2= 5.6D-01 25724 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25725 ----- ------------ --------------- ----- ------------ --------------- 25726 3 2.640995 1 Ne s 10 -1.414206 1 Ne dxx 25727 13 -1.414206 1 Ne dyy 15 -1.414206 1 Ne dzz 25728 1 -0.439172 1 Ne s 2 0.398966 1 Ne s 25729 25730 ----------------------- 25731 Performance information 25732 ----------------------- 25733 25734 Timer overhead = 4.00D-07 seconds/call 25735 25736 Nr. of calls CPU time (s) Wall time (s) GFlops 25737 --------------- ------------------- ------------------------------ ------------------- 25738Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 25739dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.22E-4 2.24E-4 4.48E-5 0.0 0.0 0.0 25740dft: gues 1 1 1 2.20E-2 2.22E-2 2.30E-2 2.33E-2 2.33E-2 2.33E-2 2.33E-2 0.0 0.0 0.0 25741dft: xc 5 5 5 7.90E-2 8.00E-2 8.10E-2 8.17E-2 8.17E-2 8.17E-2 1.63E-2 0.0 0.0 0.0 25742dft:xcrho 30 42 50 9.00E-3 1.07E-2 1.20E-2 1.09E-2 1.11E-2 1.16E-2 2.31E-4 0.0 0.0 0.0 25743dft:tabcd 30 42 50 7.00E-3 7.50E-3 8.00E-3 7.60E-3 7.73E-3 8.04E-3 1.61E-4 0.0 0.0 0.0 25744dft:ebf 30 42 50 5.00E-3 5.75E-3 7.00E-3 6.07E-3 6.42E-3 6.84E-3 1.37E-4 0.0 0.0 0.0 25745dft:excf 30 42 50 1.10E-2 1.25E-2 1.40E-2 1.19E-2 1.21E-2 1.26E-2 2.52E-4 0.0 0.0 0.0 25746dft:diag 6 6 6 0.0 7.49E-4 1.00E-3 2.94E-4 2.95E-4 2.96E-4 4.94E-5 0.0 0.0 0.0 25747dft:vcoul 5 5 5 0.0 0.0 0.0 3.41E-5 3.62E-5 3.81E-5 7.63E-6 0.0 0.0 0.0 25748dft:bld12 5 5 5 0.0 0.0 0.0 4.72E-4 4.72E-4 4.73E-4 9.46E-5 0.0 0.0 0.0 25749dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.69E-3 1.69E-3 1.69E-3 3.38E-4 0.0 0.0 0.0 25750dft:fockb 5 5 5 8.00E-2 8.10E-2 8.20E-2 8.22E-2 8.22E-2 8.22E-2 1.64E-2 0.0 0.0 0.0 25751dft:dgemm 41 41 41 9.99E-4 1.75E-3 2.00E-3 1.01E-3 1.04E-3 1.06E-3 2.58E-5 0.0 0.0 0.0 25752dft:scfen 1 1 1 0.0 1.00E-3 2.00E-3 2.36E-3 2.36E-3 2.36E-3 2.36E-3 0.0 0.0 0.0 25753dft:scf 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 25754dft:total 1 1 1 0.11 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 25755 25756 The average no. of pstat calls per process was 2.49D+02 25757 with a timing overhead of 9.96D-05s 25758 25759 25760 Task times cpu: 0.1s wall: 0.1s 25761 25762 25763 NWChem Input Module 25764 ------------------- 25765 25766 25767 25768 NWChem DFT Module 25769 ----------------- 25770 25771 25772 25773 25774 Summary of "ao basis" -> "ao basis" (cartesian) 25775 ------------------------------------------------------------------------------ 25776 Tag Description Shells Functions and Types 25777 ---------------- ------------------------------ ------ --------------------- 25778 Ne user specified 6 15 3s2p1d 25779 25780 25781 Caching 1-el integrals 25782 25783 General Information 25784 ------------------- 25785 SCF calculation type: DFT 25786 Wavefunction type: closed shell. 25787 No. of atoms : 1 25788 No. of electrons : 10 25789 Alpha electrons : 5 25790 Beta electrons : 5 25791 Charge : 0 25792 Spin multiplicity: 1 25793 Use of symmetry is: off; symmetry adaption is: off 25794 Maximum number of iterations: 30 25795 AO basis - number of functions: 15 25796 number of shells: 6 25797 Convergence on energy requested: 1.00D-06 25798 Convergence on density requested: 1.00D-05 25799 Convergence on gradient requested: 5.00D-04 25800 25801 XC Information 25802 -------------- 25803 Slater Exchange Functional 1.000 local 25804 VWN V Correlation Functional 1.000 local 25805 25806 Grid Information 25807 ---------------- 25808 Grid used for XC integration: medium 25809 Radial quadrature: Mura-Knowles 25810 Angular quadrature: Lebedev. 25811 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 25812 --- ---------- --------- --------- --------- 25813 Ne 0.50 49 3.0 434 25814 Grid pruning is: on 25815 Number of quadrature shells: 49 25816 Spatial weights used: Erf1 25817 25818 Convergence Information 25819 ----------------------- 25820 Convergence aids based upon iterative change in 25821 total energy or number of iterations. 25822 Levelshifting, if invoked, occurs when the 25823 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 25824 DIIS, if invoked, will attempt to extrapolate 25825 using up to (NFOCK): 10 stored Fock matrices. 25826 25827 Damping( 0%) Levelshifting(0.5) DIIS 25828 --------------- ------------------- --------------- 25829 dE on: start ASAP start 25830 dE off: 2 iters 30 iters 30 iters 25831 25832 25833 Screening Tolerance Information 25834 ------------------------------- 25835 Density screening/tol_rho: 1.00D-10 25836 AO Gaussian exp screening on grid/accAOfunc: 14 25837 CD Gaussian exp screening on grid/accCDfunc: 20 25838 XC Gaussian exp screening on grid/accXCfunc: 20 25839 Schwarz screening/accCoul: 1.00D-08 25840 25841 ================================== 25842 === Current Density Functional === 25843 ================================== 25844 25845 0.44000000 Hartree-Fock Exchange 25846 1.00000000 MPWB1K (AD Becke, J.Chem.Phys. 104, 1040 (1996) doi:10.1063/1.470829) 25847 25848 Superposition of Atomic Density Guess 25849 ------------------------------------- 25850 25851 Sum of atomic energies: -128.50462544 25852 25853 Non-variational initial energy 25854 ------------------------------ 25855 25856 Total energy = -128.504625 25857 1-e energy = -182.542959 25858 2-e energy = 54.038334 25859 HOMO = -0.852610 25860 LUMO = 1.078259 25861 25862 Time after variat. SCF: 9.1 25863 Time prior to 1st pass: 9.1 25864 25865 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 25866 Record size in doubles = 12289 No. of grid_pts per rec = 3070 25867 Max. records in memory = 3 Max. recs in file = 253312716 25868 25869 25870 Memory utilization after 1st SCF pass: 25871 Heap Space remaining (MW): 13.07 13069003 25872 Stack Space remaining (MW): 13.11 13107024 25873 25874 convergence iter energy DeltaE RMS-Dens Diis-err time 25875 ---------------- ----- ----------------- --------- --------- --------- ------ 25876 d= 0,ls=0.0,diis 1 -128.9216812786 -1.29D+02 2.36D-03 1.77D-02 9.1 25877 d= 0,ls=0.0,diis 2 -128.9218884888 -2.07D-04 2.97D-04 3.87D-05 9.1 25878 d= 0,ls=0.0,diis 3 -128.9218896405 -1.15D-06 1.30D-04 2.67D-05 9.1 25879 d= 0,ls=0.0,diis 4 -128.9218915009 -1.86D-06 5.63D-06 1.04D-08 9.1 25880 d= 0,ls=0.0,diis 5 -128.9218915021 -1.19D-09 3.39D-07 2.20D-10 9.1 25881 25882 25883 Total DFT energy = -128.921891502100 25884 One electron energy = -182.536552561543 25885 Coulomb energy = 66.092538561170 25886 Exchange-Corr. energy = -12.477877501727 25887 Nuclear repulsion energy = 0.000000000000 25888 25889 Numeric. integr. density = 9.999999392681 25890 25891 Total iterative time = 0.1s 25892 25893 25894 25895 DFT Final Molecular Orbital Analysis 25896 ------------------------------------ 25897 25898 Vector 1 Occ=2.000000D+00 E=-3.149809D+01 25899 MO Center= 1.3D-18, 1.7D-19, -2.0D-19, r^2= 9.5D-03 25900 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25901 ----- ------------ --------------- ----- ------------ --------------- 25902 1 0.999791 1 Ne s 25903 25904 Vector 2 Occ=2.000000D+00 E=-1.597920D+00 25905 MO Center= 7.5D-17, -2.2D-17, 1.1D-17, r^2= 2.7D-01 25906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25907 ----- ------------ --------------- ----- ------------ --------------- 25908 2 0.573074 1 Ne s 3 0.509576 1 Ne s 25909 1 -0.258435 1 Ne s 25910 25911 Vector 3 Occ=2.000000D+00 E=-6.566790D-01 25912 MO Center= -4.2D-17, -3.4D-17, -3.1D-17, r^2= 3.5D-01 25913 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25914 ----- ------------ --------------- ----- ------------ --------------- 25915 6 0.582897 1 Ne pz 4 -0.461265 1 Ne px 25916 5 0.313589 1 Ne py 9 0.236312 1 Ne pz 25917 7 -0.187001 1 Ne px 25918 25919 Vector 4 Occ=2.000000D+00 E=-6.566790D-01 25920 MO Center= -1.0D-16, -8.2D-17, -1.0D-16, r^2= 3.5D-01 25921 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25922 ----- ------------ --------------- ----- ------------ --------------- 25923 4 0.643811 1 Ne px 5 0.377512 1 Ne py 25924 6 0.306373 1 Ne pz 7 0.261007 1 Ne px 25925 8 0.153047 1 Ne py 25926 25927 Vector 5 Occ=2.000000D+00 E=-6.566790D-01 25928 MO Center= -2.7D-17, 5.5D-17, -3.1D-17, r^2= 3.5D-01 25929 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25930 ----- ------------ --------------- ----- ------------ --------------- 25931 5 0.640327 1 Ne py 6 -0.466089 1 Ne pz 25932 8 0.259595 1 Ne py 9 -0.188957 1 Ne pz 25933 4 -0.153670 1 Ne px 25934 25935 Vector 6 Occ=0.000000D+00 E= 9.005367D-01 25936 MO Center= -1.3D-16, -1.3D-16, 9.8D-17, r^2= 1.1D+00 25937 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25938 ----- ------------ --------------- ----- ------------ --------------- 25939 9 0.917871 1 Ne pz 6 -0.668856 1 Ne pz 25940 8 -0.409354 1 Ne py 7 -0.386856 1 Ne px 25941 5 0.298297 1 Ne py 4 0.281903 1 Ne px 25942 25943 Vector 7 Occ=0.000000D+00 E= 9.005367D-01 25944 MO Center= 2.2D-16, 4.0D-16, 2.4D-16, r^2= 1.1D+00 25945 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25946 ----- ------------ --------------- ----- ------------ --------------- 25947 8 0.801922 1 Ne py 5 -0.584363 1 Ne py 25948 9 0.551782 1 Ne pz 7 0.460623 1 Ne px 25949 6 -0.402085 1 Ne pz 4 -0.335658 1 Ne px 25950 25951 Vector 8 Occ=0.000000D+00 E= 9.005367D-01 25952 MO Center= 1.3D-16, -6.5D-17, -2.6D-18, r^2= 1.1D+00 25953 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25954 ----- ------------ --------------- ----- ------------ --------------- 25955 7 0.893244 1 Ne px 4 -0.650910 1 Ne px 25956 8 -0.590818 1 Ne py 5 0.430531 1 Ne py 25957 25958 Vector 9 Occ=0.000000D+00 E= 1.163432D+00 25959 MO Center= -3.9D-16, -1.7D-16, -3.8D-16, r^2= 9.3D-01 25960 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25961 ----- ------------ --------------- ----- ------------ --------------- 25962 3 2.642615 1 Ne s 2 -1.473507 1 Ne s 25963 10 -0.556339 1 Ne dxx 13 -0.556339 1 Ne dyy 25964 15 -0.556339 1 Ne dzz 25965 25966 Vector 10 Occ=0.000000D+00 E= 2.766498D+00 25967 MO Center= 4.6D-17, 1.9D-17, -1.7D-16, r^2= 4.1D-01 25968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25969 ----- ------------ --------------- ----- ------------ --------------- 25970 14 1.589968 1 Ne dyz 12 0.508858 1 Ne dxz 25971 10 -0.223332 1 Ne dxx 11 0.199634 1 Ne dxy 25972 13 0.188445 1 Ne dyy 25973 25974 Vector 11 Occ=0.000000D+00 E= 2.766498D+00 25975 MO Center= 1.5D-16, -7.4D-17, 7.5D-17, r^2= 4.1D-01 25976 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25977 ----- ------------ --------------- ----- ------------ --------------- 25978 12 1.245037 1 Ne dxz 11 -1.105188 1 Ne dxy 25979 10 0.244222 1 Ne dxx 13 -0.208542 1 Ne dyy 25980 25981 Vector 12 Occ=0.000000D+00 E= 2.766498D+00 25982 MO Center= -1.3D-16, -3.2D-17, 1.1D-18, r^2= 4.1D-01 25983 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25984 ----- ------------ --------------- ----- ------------ --------------- 25985 11 0.968320 1 Ne dxy 10 0.751196 1 Ne dxx 25986 13 -0.610237 1 Ne dyy 12 0.366193 1 Ne dxz 25987 25988 Vector 13 Occ=0.000000D+00 E= 2.766498D+00 25989 MO Center= -3.2D-17, 8.8D-17, 2.0D-17, r^2= 4.1D-01 25990 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25991 ----- ------------ --------------- ----- ------------ --------------- 25992 12 1.023856 1 Ne dxz 11 0.889104 1 Ne dxy 25993 14 -0.659165 1 Ne dyz 13 0.432547 1 Ne dyy 25994 10 -0.419636 1 Ne dxx 25995 25996 Vector 14 Occ=0.000000D+00 E= 2.766498D+00 25997 MO Center= -1.6D-17, 6.0D-17, 1.5D-16, r^2= 4.1D-01 25998 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25999 ----- ------------ --------------- ----- ------------ --------------- 26000 15 0.988673 1 Ne dzz 13 -0.601260 1 Ne dyy 26001 10 -0.387413 1 Ne dxx 26002 26003 Vector 15 Occ=0.000000D+00 E= 4.982384D+00 26004 MO Center= 2.2D-17, -6.7D-18, 5.8D-18, r^2= 5.5D-01 26005 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26006 ----- ------------ --------------- ----- ------------ --------------- 26007 3 2.632974 1 Ne s 10 -1.412456 1 Ne dxx 26008 13 -1.412456 1 Ne dyy 15 -1.412456 1 Ne dzz 26009 1 -0.439019 1 Ne s 2 0.403939 1 Ne s 26010 26011 ----------------------- 26012 Performance information 26013 ----------------------- 26014 26015 Timer overhead = 3.00D-07 seconds/call 26016 26017 Nr. of calls CPU time (s) Wall time (s) GFlops 26018 --------------- ------------------- ------------------------------ ------------------- 26019Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 26020dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.29E-4 2.30E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 26021dft: gues 1 1 1 2.10E-2 2.22E-2 2.30E-2 2.33E-2 2.33E-2 2.33E-2 2.33E-2 0.0 0.0 0.0 26022dft: xc 5 5 5 7.60E-2 7.95E-2 8.20E-2 8.33E-2 8.33E-2 8.33E-2 1.67E-2 0.0 0.0 0.0 26023dft:xcrho 25 42 65 8.00E-3 1.12E-2 1.40E-2 1.04E-2 1.11E-2 1.20E-2 1.84E-4 0.0 0.0 0.0 26024dft:tabcd 25 42 65 7.00E-3 7.75E-3 9.00E-3 7.23E-3 7.99E-3 8.36E-3 1.29E-4 0.0 0.0 0.0 26025dft:ebf 25 42 65 5.00E-3 7.00E-3 1.10E-2 5.84E-3 6.37E-3 6.63E-3 1.02E-4 0.0 0.0 0.0 26026dft:excf 25 42 65 1.30E-2 1.32E-2 1.40E-2 1.14E-2 1.21E-2 1.31E-2 2.02E-4 0.0 0.0 0.0 26027dft:diag 6 6 6 0.0 0.0 0.0 2.94E-4 2.95E-4 2.96E-4 4.93E-5 0.0 0.0 0.0 26028dft:vcoul 5 5 5 1.00E-3 1.00E-3 1.00E-3 4.32E-5 4.51E-5 4.70E-5 9.39E-6 0.0 0.0 0.0 26029dft:bld12 5 5 5 0.0 0.0 0.0 4.66E-4 4.67E-4 4.68E-4 9.36E-5 0.0 0.0 0.0 26030dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 1.68E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 26031dft:fockb 5 5 5 7.80E-2 8.15E-2 8.40E-2 8.37E-2 8.37E-2 8.37E-2 1.67E-2 0.0 0.0 0.0 26032dft:dgemm 41 41 41 0.0 0.0 0.0 9.84E-4 1.02E-3 1.03E-3 2.52E-5 0.0 0.0 0.0 26033dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.51E-3 2.51E-3 2.51E-3 2.51E-3 0.0 0.0 0.0 26034dft:scf 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 26035dft:total 1 1 1 0.11 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 26036 26037 The average no. of pstat calls per process was 2.49D+02 26038 with a timing overhead of 7.47D-05s 26039 26040 26041 Task times cpu: 0.1s wall: 0.1s 26042 26043 26044 NWChem Input Module 26045 ------------------- 26046 26047 26048 26049 NWChem DFT Module 26050 ----------------- 26051 26052 26053 26054 26055 Summary of "ao basis" -> "ao basis" (cartesian) 26056 ------------------------------------------------------------------------------ 26057 Tag Description Shells Functions and Types 26058 ---------------- ------------------------------ ------ --------------------- 26059 Ne user specified 6 15 3s2p1d 26060 26061 26062 Caching 1-el integrals 26063 26064 General Information 26065 ------------------- 26066 SCF calculation type: DFT 26067 Wavefunction type: closed shell. 26068 No. of atoms : 1 26069 No. of electrons : 10 26070 Alpha electrons : 5 26071 Beta electrons : 5 26072 Charge : 0 26073 Spin multiplicity: 1 26074 Use of symmetry is: off; symmetry adaption is: off 26075 Maximum number of iterations: 30 26076 AO basis - number of functions: 15 26077 number of shells: 6 26078 Convergence on energy requested: 1.00D-06 26079 Convergence on density requested: 1.00D-05 26080 Convergence on gradient requested: 5.00D-04 26081 26082 XC Information 26083 -------------- 26084 Slater Exchange Functional 1.000 local 26085 VWN V Correlation Functional 1.000 local 26086 26087 Grid Information 26088 ---------------- 26089 Grid used for XC integration: medium 26090 Radial quadrature: Mura-Knowles 26091 Angular quadrature: Lebedev. 26092 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 26093 --- ---------- --------- --------- --------- 26094 Ne 0.50 49 3.0 434 26095 Grid pruning is: on 26096 Number of quadrature shells: 49 26097 Spatial weights used: Erf1 26098 26099 Convergence Information 26100 ----------------------- 26101 Convergence aids based upon iterative change in 26102 total energy or number of iterations. 26103 Levelshifting, if invoked, occurs when the 26104 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 26105 DIIS, if invoked, will attempt to extrapolate 26106 using up to (NFOCK): 10 stored Fock matrices. 26107 26108 Damping( 0%) Levelshifting(0.5) DIIS 26109 --------------- ------------------- --------------- 26110 dE on: start ASAP start 26111 dE off: 2 iters 30 iters 30 iters 26112 26113 26114 Screening Tolerance Information 26115 ------------------------------- 26116 Density screening/tol_rho: 1.00D-10 26117 AO Gaussian exp screening on grid/accAOfunc: 14 26118 CD Gaussian exp screening on grid/accCDfunc: 20 26119 XC Gaussian exp screening on grid/accXCfunc: 20 26120 Schwarz screening/accCoul: 1.00D-08 26121 26122 ================================== 26123 === Current Density Functional === 26124 ================================== 26125 26126 1.00000000 OPT Exchange (NC Handy, AJ Cohen, Mol.Phys. 99, 403 (2001) doi:10.1080/00268970010018431) 26127 1.00000000 OPT Correlation (NC Handy, AJ Cohen, Mol.Phys. 99, 607 (2001) doi:10.1080/00268970010023435) 26128 26129 Superposition of Atomic Density Guess 26130 ------------------------------------- 26131 26132 Sum of atomic energies: -128.50462544 26133 26134 Non-variational initial energy 26135 ------------------------------ 26136 26137 Total energy = -128.504625 26138 1-e energy = -182.542959 26139 2-e energy = 54.038334 26140 HOMO = -0.852610 26141 LUMO = 1.078259 26142 26143 Time after variat. SCF: 9.2 26144 Time prior to 1st pass: 9.2 26145 26146 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 26147 Record size in doubles = 12289 No. of grid_pts per rec = 3070 26148 Max. records in memory = 3 Max. recs in file = 253312716 26149 26150 26151 Memory utilization after 1st SCF pass: 26152 Heap Space remaining (MW): 13.07 13069003 26153 Stack Space remaining (MW): 13.11 13107024 26154 26155 convergence iter energy DeltaE RMS-Dens Diis-err time 26156 ---------------- ----- ----------------- --------- --------- --------- ------ 26157 d= 0,ls=0.0,diis 1 -128.7896571459 -1.29D+02 3.27D-03 5.54D-02 9.2 26158 d= 0,ls=0.0,diis 2 -128.7900365234 -3.79D-04 2.41D-03 2.26D-03 9.2 26159 d= 0,ls=0.0,diis 3 -128.7900234381 1.31D-05 1.24D-03 2.38D-03 9.2 26160 d= 0,ls=0.0,diis 4 -128.7901964284 -1.73D-04 4.40D-06 2.87D-08 9.2 26161 d= 0,ls=0.0,diis 5 -128.7901964305 -2.15D-09 1.79D-08 5.57D-13 9.3 26162 26163 26164 Total DFT energy = -128.790196430500 26165 One electron energy = -182.463412494307 26166 Coulomb energy = 66.006500443541 26167 Exchange-Corr. energy = -12.333284379734 26168 Nuclear repulsion energy = 0.000000000000 26169 26170 Numeric. integr. density = 9.999999385018 26171 26172 Total iterative time = 0.1s 26173 26174 26175 26176 DFT Final Molecular Orbital Analysis 26177 ------------------------------------ 26178 26179 Vector 1 Occ=2.000000D+00 E=-3.046243D+01 26180 MO Center= 1.3D-18, 2.7D-18, 5.7D-19, r^2= 9.5D-03 26181 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26182 ----- ------------ --------------- ----- ------------ --------------- 26183 1 0.999315 1 Ne s 26184 26185 Vector 2 Occ=2.000000D+00 E=-1.322173D+00 26186 MO Center= 6.9D-17, -4.9D-17, 1.8D-17, r^2= 2.7D-01 26187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26188 ----- ------------ --------------- ----- ------------ --------------- 26189 2 0.572713 1 Ne s 3 0.508943 1 Ne s 26190 1 -0.258623 1 Ne s 26191 26192 Vector 3 Occ=2.000000D+00 E=-4.693141D-01 26193 MO Center= -3.6D-17, 4.7D-17, -2.5D-17, r^2= 3.5D-01 26194 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26195 ----- ------------ --------------- ----- ------------ --------------- 26196 4 0.620418 1 Ne px 5 -0.509742 1 Ne py 26197 7 0.253582 1 Ne px 8 -0.208346 1 Ne py 26198 26199 Vector 4 Occ=2.000000D+00 E=-4.693141D-01 26200 MO Center= 7.1D-20, -9.5D-18, -5.0D-18, r^2= 3.5D-01 26201 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26202 ----- ------------ --------------- ----- ------------ --------------- 26203 6 0.731684 1 Ne pz 9 0.299060 1 Ne pz 26204 5 -0.291430 1 Ne py 4 -0.167790 1 Ne px 26205 26206 Vector 5 Occ=2.000000D+00 E=-4.693141D-01 26207 MO Center= -1.8D-17, -1.3D-17, 1.3D-17, r^2= 3.5D-01 26208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26209 ----- ------------ --------------- ----- ------------ --------------- 26210 5 0.551071 1 Ne py 4 0.485154 1 Ne px 26211 6 0.330747 1 Ne pz 8 0.225238 1 Ne py 26212 7 0.198296 1 Ne px 26213 26214 Vector 6 Occ=0.000000D+00 E= 8.126215D-01 26215 MO Center= 6.3D-17, -4.4D-18, 6.0D-17, r^2= 1.1D+00 26216 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26217 ----- ------------ --------------- ----- ------------ --------------- 26218 7 0.821605 1 Ne px 4 -0.600234 1 Ne px 26219 9 0.546683 1 Ne pz 8 -0.429494 1 Ne py 26220 6 -0.399387 1 Ne pz 5 0.313773 1 Ne py 26221 26222 Vector 7 Occ=0.000000D+00 E= 8.126215D-01 26223 MO Center= 1.8D-16, -3.8D-16, -5.3D-16, r^2= 1.1D+00 26224 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26225 ----- ------------ --------------- ----- ------------ --------------- 26226 9 0.868453 1 Ne pz 6 -0.634460 1 Ne pz 26227 8 0.571079 1 Ne py 5 -0.417209 1 Ne py 26228 7 -0.279323 1 Ne px 4 0.204063 1 Ne px 26229 26230 Vector 8 Occ=0.000000D+00 E= 8.126215D-01 26231 MO Center= 3.3D-16, 4.3D-16, -1.7D-16, r^2= 1.1D+00 26232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26233 ----- ------------ --------------- ----- ------------ --------------- 26234 8 0.804839 1 Ne py 7 0.636637 1 Ne px 26235 5 -0.587986 1 Ne py 4 -0.465103 1 Ne px 26236 9 -0.324484 1 Ne pz 6 0.237056 1 Ne pz 26237 26238 Vector 9 Occ=0.000000D+00 E= 1.081346D+00 26239 MO Center= -6.1D-16, 2.9D-17, 6.0D-16, r^2= 9.2D-01 26240 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26241 ----- ------------ --------------- ----- ------------ --------------- 26242 3 2.608401 1 Ne s 2 -1.478667 1 Ne s 26243 10 -0.538097 1 Ne dxx 13 -0.538097 1 Ne dyy 26244 15 -0.538097 1 Ne dzz 26245 26246 Vector 10 Occ=0.000000D+00 E= 2.598432D+00 26247 MO Center= -2.9D-17, 2.0D-16, -1.4D-16, r^2= 4.1D-01 26248 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26249 ----- ------------ --------------- ----- ------------ --------------- 26250 14 1.592820 1 Ne dyz 12 -0.401144 1 Ne dxz 26251 11 0.341214 1 Ne dxy 13 -0.243577 1 Ne dyy 26252 10 0.165357 1 Ne dxx 26253 26254 Vector 11 Occ=0.000000D+00 E= 2.598432D+00 26255 MO Center= -9.3D-18, -4.2D-17, -6.0D-18, r^2= 4.1D-01 26256 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26257 ----- ------------ --------------- ----- ------------ --------------- 26258 12 0.919951 1 Ne dxz 11 -0.833117 1 Ne dxy 26259 10 0.647500 1 Ne dxx 13 -0.540068 1 Ne dyy 26260 26261 Vector 12 Occ=0.000000D+00 E= 2.598432D+00 26262 MO Center= 1.1D-16, 1.1D-16, 9.3D-17, r^2= 4.1D-01 26263 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26264 ----- ------------ --------------- ----- ------------ --------------- 26265 12 1.245076 1 Ne dxz 10 -0.625812 1 Ne dxx 26266 14 0.522147 1 Ne dyz 13 0.331860 1 Ne dyy 26267 15 0.293952 1 Ne dzz 26268 26269 Vector 13 Occ=0.000000D+00 E= 2.598432D+00 26270 MO Center= -2.6D-16, -7.6D-17, -5.7D-17, r^2= 4.1D-01 26271 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26272 ----- ------------ --------------- ----- ------------ --------------- 26273 11 1.471222 1 Ne dxy 12 0.609582 1 Ne dxz 26274 14 -0.319548 1 Ne dyz 13 -0.313209 1 Ne dyy 26275 10 0.286514 1 Ne dxx 26276 26277 Vector 14 Occ=0.000000D+00 E= 2.598432D+00 26278 MO Center= -4.4D-17, -4.2D-17, -4.4D-17, r^2= 4.1D-01 26279 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26280 ----- ------------ --------------- ----- ------------ --------------- 26281 15 0.946161 1 Ne dzz 13 -0.663902 1 Ne dyy 26282 10 -0.282259 1 Ne dxx 14 -0.271134 1 Ne dyz 26283 12 -0.266399 1 Ne dxz 11 -0.155586 1 Ne dxy 26284 26285 Vector 15 Occ=0.000000D+00 E= 4.759647D+00 26286 MO Center= 1.1D-19, -2.4D-17, 3.2D-18, r^2= 5.6D-01 26287 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26288 ----- ------------ --------------- ----- ------------ --------------- 26289 3 2.666997 1 Ne s 10 -1.419506 1 Ne dxx 26290 13 -1.419506 1 Ne dyy 15 -1.419506 1 Ne dzz 26291 1 -0.439925 1 Ne s 2 0.385137 1 Ne s 26292 26293 ----------------------- 26294 Performance information 26295 ----------------------- 26296 26297 Timer overhead = 6.00D-07 seconds/call 26298 26299 Nr. of calls CPU time (s) Wall time (s) GFlops 26300 --------------- ------------------- ------------------------------ ------------------- 26301Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 26302dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.31E-4 2.33E-4 2.34E-4 4.68E-5 0.0 0.0 0.0 26303dft: gues 1 1 1 2.10E-2 2.15E-2 2.20E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 26304dft: xc 5 5 5 6.20E-2 6.25E-2 6.30E-2 6.66E-2 6.66E-2 6.66E-2 1.33E-2 0.0 0.0 0.0 26305dft:xcrho 35 42 50 4.00E-3 4.25E-3 5.00E-3 4.86E-3 5.00E-3 5.18E-3 1.04E-4 0.0 0.0 0.0 26306dft:tabcd 35 42 50 6.00E-3 6.25E-3 7.00E-3 6.32E-3 6.75E-3 7.14E-3 1.43E-4 0.0 0.0 0.0 26307dft:ebf 35 42 50 6.00E-3 8.00E-3 1.00E-2 6.06E-3 6.33E-3 6.73E-3 1.35E-4 0.0 0.0 0.0 26308dft:excf 35 42 50 1.20E-2 1.32E-2 1.40E-2 1.33E-2 1.37E-2 1.42E-2 2.85E-4 0.0 0.0 0.0 26309dft:diag 6 6 6 0.0 0.0 0.0 2.90E-4 2.91E-4 2.93E-4 4.88E-5 0.0 0.0 0.0 26310dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.74E-5 3.91E-5 7.82E-6 0.0 0.0 0.0 26311dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 4.73E-4 4.74E-4 4.74E-4 9.48E-5 0.0 0.0 0.0 26312dft:diis 5 5 5 3.00E-3 3.00E-3 3.00E-3 1.68E-3 1.68E-3 1.69E-3 3.37E-4 0.0 0.0 0.0 26313dft:fockb 5 5 5 6.30E-2 6.35E-2 6.40E-2 6.70E-2 6.70E-2 6.70E-2 1.34E-2 0.0 0.0 0.0 26314dft:dgemm 41 41 41 0.0 0.0 0.0 9.85E-4 1.02E-3 1.03E-3 2.52E-5 0.0 0.0 0.0 26315dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.54E-3 2.54E-3 2.54E-3 2.54E-3 0.0 0.0 0.0 26316dft:scf 1 1 1 8.80E-2 9.07E-2 9.30E-2 9.75E-2 9.75E-2 9.75E-2 9.75E-2 0.0 0.0 0.0 26317dft:total 1 1 1 9.90E-2 0.10 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 26318 26319 The average no. of pstat calls per process was 2.49D+02 26320 with a timing overhead of 1.49D-04s 26321 26322 26323 Task times cpu: 0.1s wall: 0.1s 26324 26325 26326 NWChem Input Module 26327 ------------------- 26328 26329 26330 26331 NWChem DFT Module 26332 ----------------- 26333 26334 26335 26336 26337 Summary of "ao basis" -> "ao basis" (cartesian) 26338 ------------------------------------------------------------------------------ 26339 Tag Description Shells Functions and Types 26340 ---------------- ------------------------------ ------ --------------------- 26341 Ne user specified 6 15 3s2p1d 26342 26343 26344 Caching 1-el integrals 26345 26346 General Information 26347 ------------------- 26348 SCF calculation type: DFT 26349 Wavefunction type: closed shell. 26350 No. of atoms : 1 26351 No. of electrons : 10 26352 Alpha electrons : 5 26353 Beta electrons : 5 26354 Charge : 0 26355 Spin multiplicity: 1 26356 Use of symmetry is: off; symmetry adaption is: off 26357 Maximum number of iterations: 30 26358 AO basis - number of functions: 15 26359 number of shells: 6 26360 Convergence on energy requested: 1.00D-06 26361 Convergence on density requested: 1.00D-05 26362 Convergence on gradient requested: 5.00D-04 26363 26364 XC Information 26365 -------------- 26366 Slater Exchange Functional 1.000 local 26367 VWN V Correlation Functional 1.000 local 26368 26369 Grid Information 26370 ---------------- 26371 Grid used for XC integration: medium 26372 Radial quadrature: Mura-Knowles 26373 Angular quadrature: Lebedev. 26374 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 26375 --- ---------- --------- --------- --------- 26376 Ne 0.50 49 3.0 434 26377 Grid pruning is: on 26378 Number of quadrature shells: 49 26379 Spatial weights used: Erf1 26380 26381 Convergence Information 26382 ----------------------- 26383 Convergence aids based upon iterative change in 26384 total energy or number of iterations. 26385 Levelshifting, if invoked, occurs when the 26386 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 26387 DIIS, if invoked, will attempt to extrapolate 26388 using up to (NFOCK): 10 stored Fock matrices. 26389 26390 Damping( 0%) Levelshifting(0.5) DIIS 26391 --------------- ------------------- --------------- 26392 dE on: start ASAP start 26393 dE off: 2 iters 30 iters 30 iters 26394 26395 26396 Screening Tolerance Information 26397 ------------------------------- 26398 Density screening/tol_rho: 1.00D-10 26399 AO Gaussian exp screening on grid/accAOfunc: 14 26400 CD Gaussian exp screening on grid/accCDfunc: 20 26401 XC Gaussian exp screening on grid/accXCfunc: 20 26402 Schwarz screening/accCoul: 1.00D-08 26403 26404 ================================== 26405 === Current Density Functional === 26406 ================================== 26407 26408 1.00000000 PBE (JP Perdew, K Burke, M Ernzerhof, Phys.Rev.Lett. 77, 3865 (1996) doi:10.1103/PhysRevLett.77.3865) 26409 26410 Superposition of Atomic Density Guess 26411 ------------------------------------- 26412 26413 Sum of atomic energies: -128.50462544 26414 26415 Non-variational initial energy 26416 ------------------------------ 26417 26418 Total energy = -128.504625 26419 1-e energy = -182.542959 26420 2-e energy = 54.038334 26421 HOMO = -0.852610 26422 LUMO = 1.078259 26423 26424 Time after variat. SCF: 9.3 26425 Time prior to 1st pass: 9.3 26426 26427 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 26428 Record size in doubles = 12289 No. of grid_pts per rec = 3070 26429 Max. records in memory = 3 Max. recs in file = 253312716 26430 26431 26432 Memory utilization after 1st SCF pass: 26433 Heap Space remaining (MW): 13.07 13069003 26434 Stack Space remaining (MW): 13.11 13107024 26435 26436 convergence iter energy DeltaE RMS-Dens Diis-err time 26437 ---------------- ----- ----------------- --------- --------- --------- ------ 26438 d= 0,ls=0.0,diis 1 -128.8319546665 -1.29D+02 7.43D-03 8.30D-02 9.3 26439 d= 0,ls=0.0,diis 2 -128.8323449169 -3.90D-04 5.19D-03 1.34D-02 9.3 26440 d= 0,ls=0.0,diis 3 -128.8326854555 -3.41D-04 2.33D-03 8.51D-03 9.3 26441 d= 0,ls=0.0,diis 4 -128.8332999815 -6.15D-04 7.01D-06 8.09D-08 9.3 26442 d= 0,ls=0.0,diis 5 -128.8332999872 -5.77D-09 7.80D-09 7.04D-14 9.4 26443 26444 26445 Total DFT energy = -128.833299987230 26446 One electron energy = -182.346310534367 26447 Coulomb energy = 65.871622905902 26448 Exchange-Corr. energy = -12.358612358765 26449 Nuclear repulsion energy = 0.000000000000 26450 26451 Numeric. integr. density = 9.999999374080 26452 26453 Total iterative time = 0.1s 26454 26455 26456 26457 DFT Final Molecular Orbital Analysis 26458 ------------------------------------ 26459 26460 Vector 1 Occ=2.000000D+00 E=-3.049115D+01 26461 MO Center= 8.8D-19, 6.7D-19, 8.1D-19, r^2= 9.5D-03 26462 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26463 ----- ------------ --------------- ----- ------------ --------------- 26464 1 0.999104 1 Ne s 26465 26466 Vector 2 Occ=2.000000D+00 E=-1.324549D+00 26467 MO Center= -3.8D-17, -1.3D-17, 1.8D-17, r^2= 2.7D-01 26468 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26469 ----- ------------ --------------- ----- ------------ --------------- 26470 2 0.567112 1 Ne s 3 0.523867 1 Ne s 26471 1 -0.259489 1 Ne s 26472 26473 Vector 3 Occ=2.000000D+00 E=-4.819745D-01 26474 MO Center= -2.1D-17, 5.2D-17, 5.8D-18, r^2= 3.5D-01 26475 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26476 ----- ------------ --------------- ----- ------------ --------------- 26477 6 0.718340 1 Ne pz 4 0.340603 1 Ne px 26478 9 0.296978 1 Ne pz 26479 26480 Vector 4 Occ=2.000000D+00 E=-4.819745D-01 26481 MO Center= 2.2D-17, -5.3D-17, 7.2D-20, r^2= 3.5D-01 26482 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26483 ----- ------------ --------------- ----- ------------ --------------- 26484 5 0.714793 1 Ne py 4 -0.361584 1 Ne px 26485 8 0.295511 1 Ne py 26486 26487 Vector 5 Occ=2.000000D+00 E=-4.819745D-01 26488 MO Center= 8.9D-18, 2.6D-17, -7.7D-17, r^2= 3.5D-01 26489 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26490 ----- ------------ --------------- ----- ------------ --------------- 26491 4 0.631092 1 Ne px 6 -0.354484 1 Ne pz 26492 5 0.347987 1 Ne py 7 0.260907 1 Ne px 26493 26494 Vector 6 Occ=0.000000D+00 E= 7.820056D-01 26495 MO Center= -4.2D-17, -2.2D-16, -1.4D-16, r^2= 1.1D+00 26496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26497 ----- ------------ --------------- ----- ------------ --------------- 26498 8 0.903603 1 Ne py 5 -0.662509 1 Ne py 26499 9 0.558024 1 Ne pz 6 -0.409136 1 Ne pz 26500 7 0.168981 1 Ne px 26501 26502 Vector 7 Occ=0.000000D+00 E= 7.820056D-01 26503 MO Center= 3.0D-16, -1.4D-16, 1.9D-16, r^2= 1.1D+00 26504 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26505 ----- ------------ --------------- ----- ------------ --------------- 26506 7 0.857628 1 Ne px 4 -0.628801 1 Ne px 26507 9 0.467956 1 Ne pz 8 -0.449371 1 Ne py 26508 6 -0.343099 1 Ne pz 5 0.329473 1 Ne py 26509 26510 Vector 8 Occ=0.000000D+00 E= 7.820056D-01 26511 MO Center= -1.0D-16, -5.4D-17, 1.5D-16, r^2= 1.1D+00 26512 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26513 ----- ------------ --------------- ----- ------------ --------------- 26514 9 0.791246 1 Ne pz 7 -0.626389 1 Ne px 26515 6 -0.580131 1 Ne pz 4 0.459260 1 Ne px 26516 8 -0.371498 1 Ne py 5 0.272377 1 Ne py 26517 26518 Vector 9 Occ=0.000000D+00 E= 1.050252D+00 26519 MO Center= -1.1D-16, 4.6D-16, -1.9D-16, r^2= 9.2D-01 26520 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26521 ----- ------------ --------------- ----- ------------ --------------- 26522 3 2.614092 1 Ne s 2 -1.479907 1 Ne s 26523 10 -0.542298 1 Ne dxx 13 -0.542298 1 Ne dyy 26524 15 -0.542298 1 Ne dzz 26525 26526 Vector 10 Occ=0.000000D+00 E= 2.596809D+00 26527 MO Center= 3.4D-17, -1.1D-16, 5.7D-17, r^2= 4.1D-01 26528 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26529 ----- ------------ --------------- ----- ------------ --------------- 26530 12 1.133253 1 Ne dxz 14 -1.113245 1 Ne dyz 26531 11 -0.550744 1 Ne dxy 10 -0.215595 1 Ne dxx 26532 13 0.199531 1 Ne dyy 26533 26534 Vector 11 Occ=0.000000D+00 E= 2.596809D+00 26535 MO Center= 1.2D-16, 3.3D-17, -2.0D-17, r^2= 4.1D-01 26536 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26537 ----- ------------ --------------- ----- ------------ --------------- 26538 12 1.279593 1 Ne dxz 14 0.947779 1 Ne dyz 26539 11 0.576968 1 Ne dxy 15 -0.186586 1 Ne dzz 26540 10 0.175484 1 Ne dxx 26541 26542 Vector 12 Occ=0.000000D+00 E= 2.596809D+00 26543 MO Center= -2.4D-16, 8.7D-17, -3.0D-17, r^2= 4.1D-01 26544 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26545 ----- ------------ --------------- ----- ------------ --------------- 26546 10 0.847269 1 Ne dxx 13 -0.778860 1 Ne dyy 26547 11 -0.530137 1 Ne dxy 14 -0.197750 1 Ne dyz 26548 26549 Vector 13 Occ=0.000000D+00 E= 2.596809D+00 26550 MO Center= -1.6D-17, -4.4D-17, 2.2D-17, r^2= 4.1D-01 26551 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26552 ----- ------------ --------------- ----- ------------ --------------- 26553 15 0.915980 1 Ne dzz 14 0.488475 1 Ne dyz 26554 13 -0.463977 1 Ne dyy 10 -0.452002 1 Ne dxx 26555 11 -0.435416 1 Ne dxy 12 0.233678 1 Ne dxz 26556 26557 Vector 14 Occ=0.000000D+00 E= 2.596809D+00 26558 MO Center= -4.6D-17, -5.6D-17, 4.3D-17, r^2= 4.1D-01 26559 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26560 ----- ------------ --------------- ----- ------------ --------------- 26561 11 1.375920 1 Ne dxy 14 -0.764649 1 Ne dyz 26562 13 -0.371708 1 Ne dyy 15 0.348180 1 Ne dzz 26563 26564 Vector 15 Occ=0.000000D+00 E= 4.745134D+00 26565 MO Center= -2.5D-17, 2.3D-17, -2.2D-17, r^2= 5.6D-01 26566 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26567 ----- ------------ --------------- ----- ------------ --------------- 26568 3 2.658522 1 Ne s 10 -1.417921 1 Ne dxx 26569 13 -1.417921 1 Ne dyy 15 -1.417921 1 Ne dzz 26570 1 -0.439896 1 Ne s 2 0.388638 1 Ne s 26571 26572 ----------------------- 26573 Performance information 26574 ----------------------- 26575 26576 Timer overhead = 5.00D-07 seconds/call 26577 26578 Nr. of calls CPU time (s) Wall time (s) GFlops 26579 --------------- ------------------- ------------------------------ ------------------- 26580Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 26581dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.32E-4 2.33E-4 2.35E-4 4.69E-5 0.0 0.0 0.0 26582dft: gues 1 1 1 2.20E-2 2.25E-2 2.30E-2 2.33E-2 2.33E-2 2.33E-2 2.33E-2 0.0 0.0 0.0 26583dft: xc 5 5 5 5.30E-2 5.65E-2 6.00E-2 6.16E-2 6.16E-2 6.16E-2 1.23E-2 0.0 0.0 0.0 26584dft:xcrho 25 42 55 2.00E-3 4.25E-3 6.00E-3 4.65E-3 5.03E-3 5.22E-3 9.49E-5 0.0 0.0 0.0 26585dft:tabcd 25 42 55 3.00E-3 5.00E-3 6.00E-3 5.89E-3 6.40E-3 6.68E-3 1.22E-4 0.0 0.0 0.0 26586dft:ebf 25 42 55 5.00E-3 6.25E-3 9.00E-3 6.22E-3 6.28E-3 6.35E-3 1.15E-4 0.0 0.0 0.0 26587dft:excf 25 42 55 7.00E-3 9.50E-3 1.30E-2 8.57E-3 9.28E-3 9.85E-3 1.79E-4 0.0 0.0 0.0 26588dft:diag 6 6 6 0.0 0.0 0.0 2.88E-4 2.89E-4 2.90E-4 4.83E-5 0.0 0.0 0.0 26589dft:vcoul 5 5 5 0.0 0.0 0.0 3.46E-5 3.62E-5 3.70E-5 7.39E-6 0.0 0.0 0.0 26590dft:bld12 5 5 5 0.0 0.0 0.0 4.69E-4 4.70E-4 4.70E-4 9.40E-5 0.0 0.0 0.0 26591dft:diis 5 5 5 9.99E-4 9.99E-4 1.00E-3 1.68E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 26592dft:fockb 5 5 5 5.40E-2 5.75E-2 6.10E-2 6.20E-2 6.20E-2 6.21E-2 1.24E-2 0.0 0.0 0.0 26593dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 9.96E-4 1.03E-3 1.04E-3 2.54E-5 0.0 0.0 0.0 26594dft:scfen 1 1 1 0.0 1.00E-3 2.00E-3 2.46E-3 2.46E-3 2.46E-3 2.46E-3 0.0 0.0 0.0 26595dft:scf 1 1 1 8.20E-2 8.57E-2 9.00E-2 9.23E-2 9.23E-2 9.23E-2 9.23E-2 0.0 0.0 0.0 26596dft:total 1 1 1 9.40E-2 9.85E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 26597 26598 The average no. of pstat calls per process was 2.49D+02 26599 with a timing overhead of 1.24D-04s 26600 26601 26602 Task times cpu: 0.1s wall: 0.1s 26603 26604 26605 NWChem Input Module 26606 ------------------- 26607 26608 26609 26610 NWChem DFT Module 26611 ----------------- 26612 26613 26614 26615 26616 Summary of "ao basis" -> "ao basis" (cartesian) 26617 ------------------------------------------------------------------------------ 26618 Tag Description Shells Functions and Types 26619 ---------------- ------------------------------ ------ --------------------- 26620 Ne user specified 6 15 3s2p1d 26621 26622 26623 Caching 1-el integrals 26624 26625 General Information 26626 ------------------- 26627 SCF calculation type: DFT 26628 Wavefunction type: closed shell. 26629 No. of atoms : 1 26630 No. of electrons : 10 26631 Alpha electrons : 5 26632 Beta electrons : 5 26633 Charge : 0 26634 Spin multiplicity: 1 26635 Use of symmetry is: off; symmetry adaption is: off 26636 Maximum number of iterations: 30 26637 AO basis - number of functions: 15 26638 number of shells: 6 26639 Convergence on energy requested: 1.00D-06 26640 Convergence on density requested: 1.00D-05 26641 Convergence on gradient requested: 5.00D-04 26642 26643 XC Information 26644 -------------- 26645 Slater Exchange Functional 1.000 local 26646 VWN V Correlation Functional 1.000 local 26647 26648 Grid Information 26649 ---------------- 26650 Grid used for XC integration: medium 26651 Radial quadrature: Mura-Knowles 26652 Angular quadrature: Lebedev. 26653 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 26654 --- ---------- --------- --------- --------- 26655 Ne 0.50 49 3.0 434 26656 Grid pruning is: on 26657 Number of quadrature shells: 49 26658 Spatial weights used: Erf1 26659 26660 Convergence Information 26661 ----------------------- 26662 Convergence aids based upon iterative change in 26663 total energy or number of iterations. 26664 Levelshifting, if invoked, occurs when the 26665 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 26666 DIIS, if invoked, will attempt to extrapolate 26667 using up to (NFOCK): 10 stored Fock matrices. 26668 26669 Damping( 0%) Levelshifting(0.5) DIIS 26670 --------------- ------------------- --------------- 26671 dE on: start ASAP start 26672 dE off: 2 iters 30 iters 30 iters 26673 26674 26675 Screening Tolerance Information 26676 ------------------------------- 26677 Density screening/tol_rho: 1.00D-10 26678 AO Gaussian exp screening on grid/accAOfunc: 14 26679 CD Gaussian exp screening on grid/accCDfunc: 20 26680 XC Gaussian exp screening on grid/accXCfunc: 20 26681 Schwarz screening/accCoul: 1.00D-08 26682 26683 ================================== 26684 === Current Density Functional === 26685 ================================== 26686 26687 1.00000000 revPBE (Y Zhang, W Yang, Phys.Rev.Lett. 80, 890 (1998) doi:10.1103/PhysRevLett.80.890) 26688 26689 Superposition of Atomic Density Guess 26690 ------------------------------------- 26691 26692 Sum of atomic energies: -128.50462544 26693 26694 Non-variational initial energy 26695 ------------------------------ 26696 26697 Total energy = -128.504625 26698 1-e energy = -182.542959 26699 2-e energy = 54.038334 26700 HOMO = -0.852610 26701 LUMO = 1.078259 26702 26703 Time after variat. SCF: 9.4 26704 Time prior to 1st pass: 9.4 26705 26706 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 26707 Record size in doubles = 12289 No. of grid_pts per rec = 3070 26708 Max. records in memory = 3 Max. recs in file = 253312716 26709 26710 26711 Memory utilization after 1st SCF pass: 26712 Heap Space remaining (MW): 13.07 13069003 26713 Stack Space remaining (MW): 13.11 13107024 26714 26715 convergence iter energy DeltaE RMS-Dens Diis-err time 26716 ---------------- ----- ----------------- --------- --------- --------- ------ 26717 d= 0,ls=0.0,diis 1 -128.9004771170 -1.29D+02 6.66D-03 6.72D-02 9.4 26718 d= 0,ls=0.0,diis 2 -128.9007813683 -3.04D-04 4.68D-03 1.12D-02 9.4 26719 d= 0,ls=0.0,diis 3 -128.9010907803 -3.09D-04 2.07D-03 6.70D-03 9.4 26720 d= 0,ls=0.0,diis 4 -128.9015753828 -4.85D-04 6.51D-06 6.71D-08 9.5 26721 d= 0,ls=0.0,diis 5 -128.9015753876 -4.87D-09 2.62D-08 1.10D-12 9.5 26722 26723 26724 Total DFT energy = -128.901575387645 26725 One electron energy = -182.362144749109 26726 Coulomb energy = 65.890313509688 26727 Exchange-Corr. energy = -12.429744148225 26728 Nuclear repulsion energy = 0.000000000000 26729 26730 Numeric. integr. density = 9.999999375031 26731 26732 Total iterative time = 0.1s 26733 26734 26735 26736 DFT Final Molecular Orbital Analysis 26737 ------------------------------------ 26738 26739 Vector 1 Occ=2.000000D+00 E=-3.050005D+01 26740 MO Center= 2.1D-18, 1.6D-18, 2.5D-18, r^2= 9.5D-03 26741 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26742 ----- ------------ --------------- ----- ------------ --------------- 26743 1 0.999276 1 Ne s 26744 26745 Vector 2 Occ=2.000000D+00 E=-1.325589D+00 26746 MO Center= 3.6D-17, 2.2D-17, -3.9D-17, r^2= 2.7D-01 26747 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26748 ----- ------------ --------------- ----- ------------ --------------- 26749 2 0.568552 1 Ne s 3 0.520424 1 Ne s 26750 1 -0.259171 1 Ne s 26751 26752 Vector 3 Occ=2.000000D+00 E=-4.791106D-01 26753 MO Center= -4.0D-17, -2.0D-17, 1.8D-17, r^2= 3.5D-01 26754 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26755 ----- ------------ --------------- ----- ------------ --------------- 26756 5 0.559478 1 Ne py 4 0.497236 1 Ne px 26757 6 -0.291657 1 Ne pz 8 0.231075 1 Ne py 26758 7 0.205368 1 Ne px 26759 26760 Vector 4 Occ=2.000000D+00 E=-4.791106D-01 26761 MO Center= -5.8D-18, -3.3D-17, -3.5D-17, r^2= 3.5D-01 26762 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26763 ----- ------------ --------------- ----- ------------ --------------- 26764 6 0.613402 1 Ne pz 5 0.484475 1 Ne py 26765 9 0.253347 1 Ne pz 8 0.200097 1 Ne py 26766 4 -0.185324 1 Ne px 26767 26768 Vector 5 Occ=2.000000D+00 E=-4.791106D-01 26769 MO Center= 5.2D-17, 3.4D-18, -1.2D-17, r^2= 3.5D-01 26770 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26771 ----- ------------ --------------- ----- ------------ --------------- 26772 4 0.603104 1 Ne px 6 0.428949 1 Ne pz 26773 5 -0.312397 1 Ne py 7 0.249093 1 Ne px 26774 9 0.177164 1 Ne pz 26775 26776 Vector 6 Occ=0.000000D+00 E= 7.898500D-01 26777 MO Center= 2.1D-16, 2.6D-16, 1.2D-15, r^2= 1.1D+00 26778 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26779 ----- ------------ --------------- ----- ------------ --------------- 26780 9 1.034396 1 Ne pz 6 -0.758173 1 Ne pz 26781 8 0.239802 1 Ne py 5 -0.175766 1 Ne py 26782 7 0.170668 1 Ne px 26783 26784 Vector 7 Occ=0.000000D+00 E= 7.898500D-01 26785 MO Center= -2.6D-16, 1.1D-16, 3.9D-17, r^2= 1.1D+00 26786 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26787 ----- ------------ --------------- ----- ------------ --------------- 26788 7 1.012891 1 Ne px 4 -0.742410 1 Ne px 26789 8 -0.351161 1 Ne py 5 0.257388 1 Ne py 26790 26791 Vector 8 Occ=0.000000D+00 E= 7.898500D-01 26792 MO Center= -1.6D-16, -6.7D-17, 2.2D-18, r^2= 1.1D+00 26793 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26794 ----- ------------ --------------- ----- ------------ --------------- 26795 8 0.987820 1 Ne py 5 -0.724034 1 Ne py 26796 7 0.318643 1 Ne px 9 -0.281578 1 Ne pz 26797 4 -0.233553 1 Ne px 6 0.206386 1 Ne pz 26798 26799 Vector 9 Occ=0.000000D+00 E= 1.057034D+00 26800 MO Center= 7.4D-17, -3.3D-16, -1.2D-15, r^2= 9.2D-01 26801 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26802 ----- ------------ --------------- ----- ------------ --------------- 26803 3 2.612112 1 Ne s 2 -1.479684 1 Ne s 26804 10 -0.540949 1 Ne dxx 13 -0.540949 1 Ne dyy 26805 15 -0.540949 1 Ne dzz 26806 26807 Vector 10 Occ=0.000000D+00 E= 2.596037D+00 26808 MO Center= 5.0D-17, 2.7D-17, -1.1D-17, r^2= 4.1D-01 26809 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26810 ----- ------------ --------------- ----- ------------ --------------- 26811 14 0.918770 1 Ne dyz 10 -0.687199 1 Ne dxx 26812 13 0.633202 1 Ne dyy 12 0.563018 1 Ne dxz 26813 11 -0.294393 1 Ne dxy 26814 26815 Vector 11 Occ=0.000000D+00 E= 2.596037D+00 26816 MO Center= -7.7D-17, 3.6D-17, 3.5D-17, r^2= 4.1D-01 26817 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26818 ----- ------------ --------------- ----- ------------ --------------- 26819 12 1.202954 1 Ne dxz 14 -1.085528 1 Ne dyz 26820 11 -0.602351 1 Ne dxy 26821 26822 Vector 12 Occ=0.000000D+00 E= 2.596037D+00 26823 MO Center= -1.1D-16, 2.1D-16, 3.4D-17, r^2= 4.1D-01 26824 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26825 ----- ------------ --------------- ----- ------------ --------------- 26826 11 1.433706 1 Ne dxy 14 -0.628445 1 Ne dyz 26827 13 0.395563 1 Ne dyy 10 -0.332759 1 Ne dxx 26828 26829 Vector 13 Occ=0.000000D+00 E= 2.596037D+00 26830 MO Center= 4.2D-18, -3.8D-17, -1.3D-16, r^2= 4.1D-01 26831 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26832 ----- ------------ --------------- ----- ------------ --------------- 26833 12 1.108417 1 Ne dxz 14 0.759141 1 Ne dyz 26834 11 0.693928 1 Ne dxy 10 0.429425 1 Ne dxx 26835 13 -0.414941 1 Ne dyy 26836 26837 Vector 14 Occ=0.000000D+00 E= 2.596037D+00 26838 MO Center= -2.7D-18, 7.5D-17, -1.1D-16, r^2= 4.1D-01 26839 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26840 ----- ------------ --------------- ----- ------------ --------------- 26841 15 0.996459 1 Ne dzz 13 -0.517154 1 Ne dyy 26842 10 -0.479304 1 Ne dxx 26843 26844 Vector 15 Occ=0.000000D+00 E= 4.747571D+00 26845 MO Center= -4.8D-18, 7.3D-18, -3.7D-17, r^2= 5.6D-01 26846 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26847 ----- ------------ --------------- ----- ------------ --------------- 26848 3 2.661142 1 Ne s 10 -1.418434 1 Ne dxx 26849 13 -1.418434 1 Ne dyy 15 -1.418434 1 Ne dzz 26850 1 -0.439693 1 Ne s 2 0.387388 1 Ne s 26851 26852 ----------------------- 26853 Performance information 26854 ----------------------- 26855 26856 Timer overhead = 5.00D-07 seconds/call 26857 26858 Nr. of calls CPU time (s) Wall time (s) GFlops 26859 --------------- ------------------- ------------------------------ ------------------- 26860Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 26861dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.25E-4 2.25E-4 4.50E-5 0.0 0.0 0.0 26862dft: gues 1 1 1 2.10E-2 2.27E-2 2.40E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 26863dft: xc 5 5 5 5.60E-2 5.72E-2 5.90E-2 6.18E-2 6.18E-2 6.18E-2 1.24E-2 0.0 0.0 0.0 26864dft:xcrho 35 42 55 4.00E-3 4.50E-3 5.00E-3 4.73E-3 5.01E-3 5.22E-3 9.49E-5 0.0 0.0 0.0 26865dft:tabcd 35 42 55 7.00E-3 7.25E-3 8.00E-3 6.38E-3 6.63E-3 6.92E-3 1.26E-4 0.0 0.0 0.0 26866dft:ebf 35 42 55 4.00E-3 6.75E-3 8.00E-3 5.59E-3 6.32E-3 6.96E-3 1.27E-4 0.0 0.0 0.0 26867dft:excf 35 42 55 8.00E-3 9.00E-3 1.00E-2 8.68E-3 9.29E-3 9.82E-3 1.79E-4 0.0 0.0 0.0 26868dft:diag 6 6 6 0.0 0.0 0.0 2.87E-4 2.88E-4 2.88E-4 4.80E-5 0.0 0.0 0.0 26869dft:vcoul 5 5 5 1.00E-3 1.00E-3 1.00E-3 4.48E-5 4.60E-5 4.77E-5 9.54E-6 0.0 0.0 0.0 26870dft:bld12 5 5 5 9.99E-4 9.99E-4 1.00E-3 4.77E-4 4.78E-4 4.79E-4 9.58E-5 0.0 0.0 0.0 26871dft:diis 5 5 5 9.99E-4 9.99E-4 1.00E-3 1.68E-3 1.68E-3 1.68E-3 3.37E-4 0.0 0.0 0.0 26872dft:fockb 5 5 5 5.70E-2 5.82E-2 6.00E-2 6.22E-2 6.22E-2 6.22E-2 1.24E-2 0.0 0.0 0.0 26873dft:dgemm 41 41 41 0.0 0.0 0.0 9.90E-4 1.03E-3 1.04E-3 2.54E-5 0.0 0.0 0.0 26874dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 2.50E-3 2.50E-3 2.50E-3 2.50E-3 0.0 0.0 0.0 26875dft:scf 1 1 1 8.40E-2 8.75E-2 9.00E-2 9.28E-2 9.28E-2 9.28E-2 9.28E-2 0.0 0.0 0.0 26876dft:total 1 1 1 9.70E-2 9.95E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 26877 26878 The average no. of pstat calls per process was 2.49D+02 26879 with a timing overhead of 1.24D-04s 26880 26881 26882 Task times cpu: 0.1s wall: 0.1s 26883 26884 26885 NWChem Input Module 26886 ------------------- 26887 26888 26889 26890 NWChem DFT Module 26891 ----------------- 26892 26893 26894 26895 26896 Summary of "ao basis" -> "ao basis" (cartesian) 26897 ------------------------------------------------------------------------------ 26898 Tag Description Shells Functions and Types 26899 ---------------- ------------------------------ ------ --------------------- 26900 Ne user specified 6 15 3s2p1d 26901 26902 26903 Caching 1-el integrals 26904 26905 General Information 26906 ------------------- 26907 SCF calculation type: DFT 26908 Wavefunction type: closed shell. 26909 No. of atoms : 1 26910 No. of electrons : 10 26911 Alpha electrons : 5 26912 Beta electrons : 5 26913 Charge : 0 26914 Spin multiplicity: 1 26915 Use of symmetry is: off; symmetry adaption is: off 26916 Maximum number of iterations: 30 26917 AO basis - number of functions: 15 26918 number of shells: 6 26919 Convergence on energy requested: 1.00D-06 26920 Convergence on density requested: 1.00D-05 26921 Convergence on gradient requested: 5.00D-04 26922 26923 XC Information 26924 -------------- 26925 Slater Exchange Functional 1.000 local 26926 VWN V Correlation Functional 1.000 local 26927 26928 Grid Information 26929 ---------------- 26930 Grid used for XC integration: medium 26931 Radial quadrature: Mura-Knowles 26932 Angular quadrature: Lebedev. 26933 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 26934 --- ---------- --------- --------- --------- 26935 Ne 0.50 49 3.0 434 26936 Grid pruning is: on 26937 Number of quadrature shells: 49 26938 Spatial weights used: Erf1 26939 26940 Convergence Information 26941 ----------------------- 26942 Convergence aids based upon iterative change in 26943 total energy or number of iterations. 26944 Levelshifting, if invoked, occurs when the 26945 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 26946 DIIS, if invoked, will attempt to extrapolate 26947 using up to (NFOCK): 10 stored Fock matrices. 26948 26949 Damping( 0%) Levelshifting(0.5) DIIS 26950 --------------- ------------------- --------------- 26951 dE on: start ASAP start 26952 dE off: 2 iters 30 iters 30 iters 26953 26954 26955 Screening Tolerance Information 26956 ------------------------------- 26957 Density screening/tol_rho: 1.00D-10 26958 AO Gaussian exp screening on grid/accAOfunc: 14 26959 CD Gaussian exp screening on grid/accCDfunc: 20 26960 XC Gaussian exp screening on grid/accXCfunc: 20 26961 Schwarz screening/accCoul: 1.00D-08 26962 26963 ================================== 26964 === Current Density Functional === 26965 ================================== 26966 26967 1.00000000 RPBE (B Hammer, LB Hanssen, JK Norskov, Phys.Rev.B 59, 7413 (1999) doi:10.1103/PhysRevB.59.7413) 26968 26969 Superposition of Atomic Density Guess 26970 ------------------------------------- 26971 26972 Sum of atomic energies: -128.50462544 26973 26974 Non-variational initial energy 26975 ------------------------------ 26976 26977 Total energy = -128.504625 26978 1-e energy = -182.542959 26979 2-e energy = 54.038334 26980 HOMO = -0.852610 26981 LUMO = 1.078259 26982 26983 Time after variat. SCF: 9.5 26984 Time prior to 1st pass: 9.5 26985 26986 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 26987 Record size in doubles = 12289 No. of grid_pts per rec = 3070 26988 Max. records in memory = 3 Max. recs in file = 253312716 26989 26990 26991 Memory utilization after 1st SCF pass: 26992 Heap Space remaining (MW): 13.07 13069003 26993 Stack Space remaining (MW): 13.11 13107024 26994 26995 convergence iter energy DeltaE RMS-Dens Diis-err time 26996 ---------------- ----- ----------------- --------- --------- --------- ------ 26997 d= 0,ls=0.0,diis 1 -128.9228817082 -1.29D+02 6.55D-03 6.22D-02 9.5 26998 d= 0,ls=0.0,diis 2 -128.9231065616 -2.25D-04 4.69D-03 1.16D-02 9.5 26999 d= 0,ls=0.0,diis 3 -128.9234656891 -3.59D-04 2.03D-03 6.46D-03 9.5 27000 d= 0,ls=0.0,diis 4 -128.9239331258 -4.67D-04 7.07D-06 7.50D-08 9.6 27001 d= 0,ls=0.0,diis 5 -128.9239331314 -5.57D-09 3.89D-08 2.65D-12 9.6 27002 27003 27004 Total DFT energy = -128.923933131368 27005 One electron energy = -182.360027280699 27006 Coulomb energy = 65.888199034906 27007 Exchange-Corr. energy = -12.452104885574 27008 Nuclear repulsion energy = 0.000000000000 27009 27010 Numeric. integr. density = 9.999999374122 27011 27012 Total iterative time = 0.1s 27013 27014 27015 27016 DFT Final Molecular Orbital Analysis 27017 ------------------------------------ 27018 27019 Vector 1 Occ=2.000000D+00 E=-3.050528D+01 27020 MO Center= -3.0D-18, -5.0D-18, -8.5D-19, r^2= 9.5D-03 27021 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27022 ----- ------------ --------------- ----- ------------ --------------- 27023 1 0.999341 1 Ne s 27024 27025 Vector 2 Occ=2.000000D+00 E=-1.326457D+00 27026 MO Center= -5.6D-17, -3.1D-17, -1.7D-17, r^2= 2.7D-01 27027 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27028 ----- ------------ --------------- ----- ------------ --------------- 27029 2 0.569455 1 Ne s 3 0.518916 1 Ne s 27030 1 -0.259107 1 Ne s 27031 27032 Vector 3 Occ=2.000000D+00 E=-4.787702D-01 27033 MO Center= -6.1D-18, 4.2D-17, 4.6D-17, r^2= 3.5D-01 27034 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27035 ----- ------------ --------------- ----- ------------ --------------- 27036 6 0.752857 1 Ne pz 9 0.311242 1 Ne pz 27037 5 0.244029 1 Ne py 27038 27039 Vector 4 Occ=2.000000D+00 E=-4.787702D-01 27040 MO Center= 8.1D-17, 3.1D-17, 4.5D-17, r^2= 3.5D-01 27041 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27042 ----- ------------ --------------- ----- ------------ --------------- 27043 5 0.657484 1 Ne py 4 0.366753 1 Ne px 27044 6 -0.279719 1 Ne pz 8 0.271814 1 Ne py 27045 7 0.151621 1 Ne px 27046 27047 Vector 5 Occ=2.000000D+00 E=-4.787702D-01 27048 MO Center= 3.3D-17, -2.9D-17, 2.9D-17, r^2= 3.5D-01 27049 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27050 ----- ------------ --------------- ----- ------------ --------------- 27051 4 0.701310 1 Ne px 5 -0.391408 1 Ne py 27052 7 0.289932 1 Ne px 8 -0.161814 1 Ne py 27053 27054 Vector 6 Occ=0.000000D+00 E= 7.890595D-01 27055 MO Center= -1.9D-16, -1.0D-16, 3.4D-17, r^2= 1.1D+00 27056 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27057 ----- ------------ --------------- ----- ------------ --------------- 27058 7 0.986833 1 Ne px 4 -0.723528 1 Ne px 27059 8 0.425036 1 Ne py 5 -0.311629 1 Ne py 27060 27061 Vector 7 Occ=0.000000D+00 E= 7.890595D-01 27062 MO Center= 9.1D-19, -5.9D-17, 2.5D-17, r^2= 1.1D+00 27063 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27064 ----- ------------ --------------- ----- ------------ --------------- 27065 8 0.759517 1 Ne py 9 -0.672291 1 Ne pz 27066 5 -0.556864 1 Ne py 6 0.492912 1 Ne pz 27067 7 -0.357219 1 Ne px 4 0.261907 1 Ne px 27068 27069 Vector 8 Occ=0.000000D+00 E= 7.890595D-01 27070 MO Center= 8.0D-17, -1.6D-16, -2.6D-16, r^2= 1.1D+00 27071 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27072 ----- ------------ --------------- ----- ------------ --------------- 27073 9 0.838165 1 Ne pz 8 0.631605 1 Ne py 27074 6 -0.614528 1 Ne pz 5 -0.463081 1 Ne py 27075 7 -0.234523 1 Ne px 4 0.171948 1 Ne px 27076 27077 Vector 9 Occ=0.000000D+00 E= 1.058894D+00 27078 MO Center= 1.2D-16, 3.3D-16, 2.1D-16, r^2= 9.2D-01 27079 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27080 ----- ------------ --------------- ----- ------------ --------------- 27081 3 2.612471 1 Ne s 2 -1.479335 1 Ne s 27082 10 -0.540971 1 Ne dxx 13 -0.540971 1 Ne dyy 27083 15 -0.540971 1 Ne dzz 27084 27085 Vector 10 Occ=0.000000D+00 E= 2.596086D+00 27086 MO Center= 1.5D-16, -2.8D-17, 4.9D-17, r^2= 4.1D-01 27087 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27088 ----- ------------ --------------- ----- ------------ --------------- 27089 11 1.428097 1 Ne dxy 14 0.830393 1 Ne dyz 27090 12 -0.384837 1 Ne dxz 10 0.192406 1 Ne dxx 27091 13 -0.150577 1 Ne dyy 27092 27093 Vector 11 Occ=0.000000D+00 E= 2.596086D+00 27094 MO Center= -3.9D-17, -1.5D-16, -8.7D-18, r^2= 4.1D-01 27095 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27096 ----- ------------ --------------- ----- ------------ --------------- 27097 13 0.898926 1 Ne dyy 10 -0.781338 1 Ne dxx 27098 11 0.321183 1 Ne dxy 14 0.160599 1 Ne dyz 27099 27100 Vector 12 Occ=0.000000D+00 E= 2.596086D+00 27101 MO Center= 2.3D-17, 8.6D-18, -3.8D-17, r^2= 4.1D-01 27102 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27103 ----- ------------ --------------- ----- ------------ --------------- 27104 14 1.195834 1 Ne dyz 11 -0.873245 1 Ne dxy 27105 12 -0.833731 1 Ne dxz 15 0.178482 1 Ne dzz 27106 10 -0.153949 1 Ne dxx 27107 27108 Vector 13 Occ=0.000000D+00 E= 2.596086D+00 27109 MO Center= -2.8D-17, 1.5D-18, 2.3D-18, r^2= 4.1D-01 27110 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27111 ----- ------------ --------------- ----- ------------ --------------- 27112 12 1.438085 1 Ne dxz 14 0.921478 1 Ne dyz 27113 11 -0.190153 1 Ne dxy 27114 27115 Vector 14 Occ=0.000000D+00 E= 2.596086D+00 27116 MO Center= -4.3D-17, 2.5D-17, 1.5D-16, r^2= 4.1D-01 27117 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27118 ----- ------------ --------------- ----- ------------ --------------- 27119 15 0.971346 1 Ne dzz 10 -0.561268 1 Ne dxx 27120 13 -0.410078 1 Ne dyy 12 0.287096 1 Ne dxz 27121 11 0.242207 1 Ne dxy 27122 27123 Vector 15 Occ=0.000000D+00 E= 4.746824D+00 27124 MO Center= -2.1D-17, 1.0D-19, 1.7D-17, r^2= 5.6D-01 27125 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27126 ----- ------------ --------------- ----- ------------ --------------- 27127 3 2.661083 1 Ne s 10 -1.418424 1 Ne dxx 27128 13 -1.418424 1 Ne dyy 15 -1.418424 1 Ne dzz 27129 1 -0.439586 1 Ne s 2 0.387399 1 Ne s 27130 27131 ----------------------- 27132 Performance information 27133 ----------------------- 27134 27135 Timer overhead = 6.00D-07 seconds/call 27136 27137 Nr. of calls CPU time (s) Wall time (s) GFlops 27138 --------------- ------------------- ------------------------------ ------------------- 27139Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 27140dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.25E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 27141dft: gues 1 1 1 2.10E-2 2.22E-2 2.30E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 27142dft: xc 5 5 5 5.80E-2 5.97E-2 6.20E-2 6.20E-2 6.20E-2 6.20E-2 1.24E-2 0.0 0.0 0.0 27143dft:xcrho 35 42 50 2.00E-3 3.50E-3 6.00E-3 4.87E-3 5.04E-3 5.23E-3 1.05E-4 0.0 0.0 0.0 27144dft:tabcd 35 42 50 6.00E-3 6.50E-3 7.00E-3 6.25E-3 6.48E-3 6.67E-3 1.33E-4 0.0 0.0 0.0 27145dft:ebf 35 42 50 5.00E-3 6.50E-3 9.00E-3 6.06E-3 6.34E-3 6.75E-3 1.35E-4 0.0 0.0 0.0 27146dft:excf 35 42 50 8.00E-3 1.07E-2 1.30E-2 9.26E-3 9.56E-3 1.01E-2 2.02E-4 0.0 0.0 0.0 27147dft:diag 6 6 6 0.0 0.0 0.0 2.85E-4 2.87E-4 2.90E-4 4.83E-5 0.0 0.0 0.0 27148dft:vcoul 5 5 5 0.0 0.0 0.0 3.65E-5 3.83E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 27149dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 4.76E-4 4.76E-4 4.77E-4 9.55E-5 0.0 0.0 0.0 27150dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 1.72E-3 1.73E-3 1.73E-3 3.45E-4 0.0 0.0 0.0 27151dft:fockb 5 5 5 5.80E-2 5.97E-2 6.20E-2 6.24E-2 6.24E-2 6.25E-2 1.25E-2 0.0 0.0 0.0 27152dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 9.95E-4 1.04E-3 1.05E-3 2.57E-5 0.0 0.0 0.0 27153dft:scfen 1 1 1 0.0 1.00E-3 2.00E-3 2.46E-3 2.46E-3 2.46E-3 2.46E-3 0.0 0.0 0.0 27154dft:scf 1 1 1 8.70E-2 8.87E-2 9.30E-2 9.30E-2 9.30E-2 9.30E-2 9.30E-2 0.0 0.0 0.0 27155dft:total 1 1 1 9.70E-2 0.10 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 27156 27157 The average no. of pstat calls per process was 2.49D+02 27158 with a timing overhead of 1.49D-04s 27159 27160 27161 Task times cpu: 0.1s wall: 0.1s 27162 27163 27164 NWChem Input Module 27165 ------------------- 27166 27167 27168 27169 NWChem DFT Module 27170 ----------------- 27171 27172 27173 27174 27175 Summary of "ao basis" -> "ao basis" (cartesian) 27176 ------------------------------------------------------------------------------ 27177 Tag Description Shells Functions and Types 27178 ---------------- ------------------------------ ------ --------------------- 27179 Ne user specified 6 15 3s2p1d 27180 27181 27182 Caching 1-el integrals 27183 27184 General Information 27185 ------------------- 27186 SCF calculation type: DFT 27187 Wavefunction type: closed shell. 27188 No. of atoms : 1 27189 No. of electrons : 10 27190 Alpha electrons : 5 27191 Beta electrons : 5 27192 Charge : 0 27193 Spin multiplicity: 1 27194 Use of symmetry is: off; symmetry adaption is: off 27195 Maximum number of iterations: 30 27196 AO basis - number of functions: 15 27197 number of shells: 6 27198 Convergence on energy requested: 1.00D-06 27199 Convergence on density requested: 1.00D-05 27200 Convergence on gradient requested: 5.00D-04 27201 27202 XC Information 27203 -------------- 27204 Slater Exchange Functional 1.000 local 27205 VWN V Correlation Functional 1.000 local 27206 27207 Grid Information 27208 ---------------- 27209 Grid used for XC integration: medium 27210 Radial quadrature: Mura-Knowles 27211 Angular quadrature: Lebedev. 27212 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 27213 --- ---------- --------- --------- --------- 27214 Ne 0.50 49 3.0 434 27215 Grid pruning is: on 27216 Number of quadrature shells: 49 27217 Spatial weights used: Erf1 27218 27219 Convergence Information 27220 ----------------------- 27221 Convergence aids based upon iterative change in 27222 total energy or number of iterations. 27223 Levelshifting, if invoked, occurs when the 27224 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 27225 DIIS, if invoked, will attempt to extrapolate 27226 using up to (NFOCK): 10 stored Fock matrices. 27227 27228 Damping( 0%) Levelshifting(0.5) DIIS 27229 --------------- ------------------- --------------- 27230 dE on: start ASAP start 27231 dE off: 2 iters 30 iters 30 iters 27232 27233 27234 Screening Tolerance Information 27235 ------------------------------- 27236 Density screening/tol_rho: 1.00D-10 27237 AO Gaussian exp screening on grid/accAOfunc: 14 27238 CD Gaussian exp screening on grid/accCDfunc: 20 27239 XC Gaussian exp screening on grid/accXCfunc: 20 27240 Schwarz screening/accCoul: 1.00D-08 27241 27242 ================================== 27243 === Current Density Functional === 27244 ================================== 27245 27246 1.00000000 PBEOP (T Tsuneda, T Suzumura, K Hirao, J.Chem.Phys. 111, 5656 (1999) doi:10.1063/1.479954) 27247 27248 Superposition of Atomic Density Guess 27249 ------------------------------------- 27250 27251 Sum of atomic energies: -128.50462544 27252 27253 Non-variational initial energy 27254 ------------------------------ 27255 27256 Total energy = -128.504625 27257 1-e energy = -182.542959 27258 2-e energy = 54.038334 27259 HOMO = -0.852610 27260 LUMO = 1.078259 27261 27262 Time after variat. SCF: 9.6 27263 Time prior to 1st pass: 9.6 27264 27265 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 27266 Record size in doubles = 12289 No. of grid_pts per rec = 3070 27267 Max. records in memory = 3 Max. recs in file = 253312716 27268 27269 27270 Memory utilization after 1st SCF pass: 27271 Heap Space remaining (MW): 13.07 13069003 27272 Stack Space remaining (MW): 13.11 13107024 27273 27274 convergence iter energy DeltaE RMS-Dens Diis-err time 27275 ---------------- ----- ----------------- --------- --------- --------- ------ 27276 d= 0,ls=0.0,diis 1 -128.8629515456 -1.29D+02 8.23D-03 8.71D-02 9.6 27277 d= 0,ls=0.0,diis 2 -128.8634251256 -4.74D-04 5.44D-03 1.45D-02 9.6 27278 d= 0,ls=0.0,diis 3 -128.8637640503 -3.39D-04 2.46D-03 9.62D-03 9.6 27279 d= 0,ls=0.0,diis 4 -128.8644561276 -6.92D-04 6.71D-06 7.70D-08 9.7 27280 d= 0,ls=0.0,diis 5 -128.8644561330 -5.41D-09 5.31D-08 4.22D-12 9.7 27281 27282 27283 Total DFT energy = -128.864456132977 27284 One electron energy = -182.342806167738 27285 Coulomb energy = 65.867692129719 27286 Exchange-Corr. energy = -12.389342094958 27287 Nuclear repulsion energy = 0.000000000000 27288 27289 Numeric. integr. density = 9.999999373832 27290 27291 Total iterative time = 0.1s 27292 27293 27294 27295 DFT Final Molecular Orbital Analysis 27296 ------------------------------------ 27297 27298 Vector 1 Occ=2.000000D+00 E=-3.050748D+01 27299 MO Center= -3.3D-18, -8.2D-18, 3.5D-19, r^2= 9.5D-03 27300 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27301 ----- ------------ --------------- ----- ------------ --------------- 27302 1 0.999085 1 Ne s 27303 27304 Vector 2 Occ=2.000000D+00 E=-1.315957D+00 27305 MO Center= 1.3D-17, 2.7D-17, -7.1D-17, r^2= 2.7D-01 27306 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27307 ----- ------------ --------------- ----- ------------ --------------- 27308 2 0.566168 1 Ne s 3 0.528303 1 Ne s 27309 1 -0.259851 1 Ne s 27310 27311 Vector 3 Occ=2.000000D+00 E=-4.771262D-01 27312 MO Center= -8.6D-17, 1.4D-17, 4.9D-17, r^2= 3.5D-01 27313 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27314 ----- ------------ --------------- ----- ------------ --------------- 27315 4 0.768090 1 Ne px 7 0.317620 1 Ne px 27316 6 -0.232050 1 Ne pz 27317 27318 Vector 4 Occ=2.000000D+00 E=-4.771262D-01 27319 MO Center= 1.3D-17, 5.1D-17, 6.6D-17, r^2= 3.5D-01 27320 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27321 ----- ------------ --------------- ----- ------------ --------------- 27322 5 0.640978 1 Ne py 6 0.454608 1 Ne pz 27323 8 0.265056 1 Ne py 9 0.187989 1 Ne pz 27324 4 0.165650 1 Ne px 27325 27326 Vector 5 Occ=2.000000D+00 E=-4.771262D-01 27327 MO Center= -2.2D-17, -3.0D-17, 1.8D-17, r^2= 3.5D-01 27328 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27329 ----- ------------ --------------- ----- ------------ --------------- 27330 6 0.620036 1 Ne pz 5 -0.482657 1 Ne py 27331 9 0.256397 1 Ne pz 8 -0.199588 1 Ne py 27332 4 0.166006 1 Ne px 27333 27334 Vector 6 Occ=0.000000D+00 E= 7.794398D-01 27335 MO Center= -8.1D-16, 2.1D-16, 1.5D-15, r^2= 1.1D+00 27336 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27337 ----- ------------ --------------- ----- ------------ --------------- 27338 9 0.944054 1 Ne pz 6 -0.692218 1 Ne pz 27339 7 -0.497473 1 Ne px 4 0.364767 1 Ne px 27340 27341 Vector 7 Occ=0.000000D+00 E= 7.794398D-01 27342 MO Center= 6.1D-16, 6.4D-16, 2.4D-16, r^2= 1.1D+00 27343 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27344 ----- ------------ --------------- ----- ------------ --------------- 27345 7 0.735079 1 Ne px 8 0.731603 1 Ne py 27346 4 -0.538989 1 Ne px 5 -0.536441 1 Ne py 27347 9 0.284289 1 Ne pz 6 -0.208452 1 Ne pz 27348 27349 Vector 8 Occ=0.000000D+00 E= 7.794398D-01 27350 MO Center= -1.9D-16, 2.4D-16, -1.3D-16, r^2= 1.1D+00 27351 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27352 ----- ------------ --------------- ----- ------------ --------------- 27353 8 0.776836 1 Ne py 7 -0.607111 1 Ne px 27354 5 -0.569607 1 Ne py 4 0.445158 1 Ne px 27355 9 -0.429355 1 Ne pz 6 0.314821 1 Ne pz 27356 27357 Vector 9 Occ=0.000000D+00 E= 1.051325D+00 27358 MO Center= 2.8D-16, -9.1D-16, -1.4D-15, r^2= 9.2D-01 27359 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27360 ----- ------------ --------------- ----- ------------ --------------- 27361 3 2.615357 1 Ne s 2 -1.480141 1 Ne s 27362 10 -0.543213 1 Ne dxx 13 -0.543213 1 Ne dyy 27363 15 -0.543213 1 Ne dzz 27364 27365 Vector 10 Occ=0.000000D+00 E= 2.607002D+00 27366 MO Center= 7.8D-17, -8.1D-17, 1.1D-16, r^2= 4.1D-01 27367 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27368 ----- ------------ --------------- ----- ------------ --------------- 27369 14 1.345804 1 Ne dyz 12 -1.079879 1 Ne dxz 27370 27371 Vector 11 Occ=0.000000D+00 E= 2.607002D+00 27372 MO Center= 9.4D-17, -2.0D-16, -4.2D-17, r^2= 4.1D-01 27373 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27374 ----- ------------ --------------- ----- ------------ --------------- 27375 11 1.517791 1 Ne dxy 14 0.578718 1 Ne dyz 27376 12 0.564175 1 Ne dxz 27377 27378 Vector 12 Occ=0.000000D+00 E= 2.607002D+00 27379 MO Center= -4.8D-17, -2.3D-17, 1.7D-17, r^2= 4.1D-01 27380 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27381 ----- ------------ --------------- ----- ------------ --------------- 27382 12 1.229643 1 Ne dxz 14 0.908567 1 Ne dyz 27383 11 -0.800005 1 Ne dxy 27384 27385 Vector 13 Occ=0.000000D+00 E= 2.607002D+00 27386 MO Center= -4.0D-17, -5.7D-17, 3.9D-18, r^2= 4.1D-01 27387 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27388 ----- ------------ --------------- ----- ------------ --------------- 27389 10 0.954888 1 Ne dxx 13 -0.717852 1 Ne dyy 27390 15 -0.237036 1 Ne dzz 14 0.165709 1 Ne dyz 27391 27392 Vector 14 Occ=0.000000D+00 E= 2.607002D+00 27393 MO Center= -3.6D-17, -4.8D-17, 5.8D-17, r^2= 4.1D-01 27394 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27395 ----- ------------ --------------- ----- ------------ --------------- 27396 15 0.963953 1 Ne dzz 13 -0.688446 1 Ne dyy 27397 10 -0.275507 1 Ne dxx 11 -0.202179 1 Ne dxy 27398 27399 Vector 15 Occ=0.000000D+00 E= 4.746544D+00 27400 MO Center= 1.1D-17, -7.1D-18, -3.4D-17, r^2= 5.6D-01 27401 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27402 ----- ------------ --------------- ----- ------------ --------------- 27403 3 2.656401 1 Ne s 10 -1.417572 1 Ne dxx 27404 13 -1.417572 1 Ne dyy 15 -1.417572 1 Ne dzz 27405 1 -0.439726 1 Ne s 2 0.389124 1 Ne s 27406 27407 ----------------------- 27408 Performance information 27409 ----------------------- 27410 27411 Timer overhead = 5.00D-07 seconds/call 27412 27413 Nr. of calls CPU time (s) Wall time (s) GFlops 27414 --------------- ------------------- ------------------------------ ------------------- 27415Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 27416dft: 1-e 5 5 5 9.99E-4 9.99E-4 1.00E-3 2.30E-4 2.31E-4 2.32E-4 4.64E-5 0.0 0.0 0.0 27417dft: gues 1 1 1 2.20E-2 2.30E-2 2.40E-2 2.36E-2 2.36E-2 2.36E-2 2.36E-2 0.0 0.0 0.0 27418dft: xc 5 5 5 5.50E-2 5.70E-2 5.90E-2 5.83E-2 5.83E-2 5.83E-2 1.17E-2 0.0 0.0 0.0 27419dft:xcrho 35 42 50 3.00E-3 4.75E-3 7.00E-3 4.87E-3 5.02E-3 5.21E-3 1.04E-4 0.0 0.0 0.0 27420dft:tabcd 35 42 50 4.00E-3 5.25E-3 6.00E-3 6.19E-3 6.38E-3 6.64E-3 1.33E-4 0.0 0.0 0.0 27421dft:ebf 35 42 50 5.00E-3 6.75E-3 8.00E-3 5.92E-3 6.32E-3 7.10E-3 1.42E-4 0.0 0.0 0.0 27422dft:excf 35 42 50 6.00E-3 7.00E-3 8.00E-3 5.72E-3 5.88E-3 6.08E-3 1.22E-4 0.0 0.0 0.0 27423dft:diag 6 6 6 0.0 0.0 0.0 2.86E-4 2.88E-4 2.89E-4 4.82E-5 0.0 0.0 0.0 27424dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.70E-5 3.84E-5 7.68E-6 0.0 0.0 0.0 27425dft:bld12 5 5 5 0.0 0.0 0.0 4.67E-4 4.68E-4 4.69E-4 9.39E-5 0.0 0.0 0.0 27426dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 1.68E-3 1.68E-3 1.68E-3 3.37E-4 0.0 0.0 0.0 27427dft:fockb 5 5 5 5.60E-2 5.80E-2 6.00E-2 5.88E-2 5.88E-2 5.88E-2 1.18E-2 0.0 0.0 0.0 27428dft:dgemm 41 41 41 0.0 0.0 0.0 9.88E-4 1.03E-3 1.04E-3 2.54E-5 0.0 0.0 0.0 27429dft:scfen 1 1 1 1.00E-3 1.50E-3 2.00E-3 2.42E-3 2.42E-3 2.42E-3 2.42E-3 0.0 0.0 0.0 27430dft:scf 1 1 1 8.20E-2 8.55E-2 8.90E-2 8.93E-2 8.93E-2 8.93E-2 8.93E-2 0.0 0.0 0.0 27431dft:total 1 1 1 9.30E-2 9.75E-2 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 27432 27433 The average no. of pstat calls per process was 2.49D+02 27434 with a timing overhead of 1.24D-04s 27435 27436 27437 Task times cpu: 0.1s wall: 0.1s 27438 27439 27440 NWChem Input Module 27441 ------------------- 27442 27443 27444 27445 NWChem DFT Module 27446 ----------------- 27447 27448 27449 27450 27451 Summary of "ao basis" -> "ao basis" (cartesian) 27452 ------------------------------------------------------------------------------ 27453 Tag Description Shells Functions and Types 27454 ---------------- ------------------------------ ------ --------------------- 27455 Ne user specified 6 15 3s2p1d 27456 27457 27458 Caching 1-el integrals 27459 27460 General Information 27461 ------------------- 27462 SCF calculation type: DFT 27463 Wavefunction type: closed shell. 27464 No. of atoms : 1 27465 No. of electrons : 10 27466 Alpha electrons : 5 27467 Beta electrons : 5 27468 Charge : 0 27469 Spin multiplicity: 1 27470 Use of symmetry is: off; symmetry adaption is: off 27471 Maximum number of iterations: 30 27472 AO basis - number of functions: 15 27473 number of shells: 6 27474 Convergence on energy requested: 1.00D-06 27475 Convergence on density requested: 1.00D-05 27476 Convergence on gradient requested: 5.00D-04 27477 27478 XC Information 27479 -------------- 27480 Slater Exchange Functional 1.000 local 27481 VWN V Correlation Functional 1.000 local 27482 27483 Grid Information 27484 ---------------- 27485 Grid used for XC integration: medium 27486 Radial quadrature: Mura-Knowles 27487 Angular quadrature: Lebedev. 27488 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 27489 --- ---------- --------- --------- --------- 27490 Ne 0.50 49 3.0 434 27491 Grid pruning is: on 27492 Number of quadrature shells: 49 27493 Spatial weights used: Erf1 27494 27495 Convergence Information 27496 ----------------------- 27497 Convergence aids based upon iterative change in 27498 total energy or number of iterations. 27499 Levelshifting, if invoked, occurs when the 27500 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 27501 DIIS, if invoked, will attempt to extrapolate 27502 using up to (NFOCK): 10 stored Fock matrices. 27503 27504 Damping( 0%) Levelshifting(0.5) DIIS 27505 --------------- ------------------- --------------- 27506 dE on: start ASAP start 27507 dE off: 2 iters 30 iters 30 iters 27508 27509 27510 Screening Tolerance Information 27511 ------------------------------- 27512 Density screening/tol_rho: 1.00D-10 27513 AO Gaussian exp screening on grid/accAOfunc: 14 27514 CD Gaussian exp screening on grid/accCDfunc: 20 27515 XC Gaussian exp screening on grid/accXCfunc: 20 27516 Schwarz screening/accCoul: 1.00D-08 27517 27518 ================================== 27519 === Current Density Functional === 27520 ================================== 27521 27522 0.28000000 Hartree-Fock Exchange 27523 1.00000000 PW6B95 (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 27524 27525 Superposition of Atomic Density Guess 27526 ------------------------------------- 27527 27528 Sum of atomic energies: -128.50462544 27529 27530 Non-variational initial energy 27531 ------------------------------ 27532 27533 Total energy = -128.504625 27534 1-e energy = -182.542959 27535 2-e energy = 54.038334 27536 HOMO = -0.852610 27537 LUMO = 1.078259 27538 27539 Time after variat. SCF: 9.7 27540 Time prior to 1st pass: 9.7 27541 27542 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 27543 Record size in doubles = 12289 No. of grid_pts per rec = 3070 27544 Max. records in memory = 3 Max. recs in file = 253312716 27545 27546 27547 Memory utilization after 1st SCF pass: 27548 Heap Space remaining (MW): 13.07 13069003 27549 Stack Space remaining (MW): 13.11 13107024 27550 27551 convergence iter energy DeltaE RMS-Dens Diis-err time 27552 ---------------- ----- ----------------- --------- --------- --------- ------ 27553 d= 0,ls=0.0,diis 1 -129.0738440354 -1.29D+02 3.88D-03 2.56D-02 9.7 27554 d= 0,ls=0.0,diis 2 -129.0742179025 -3.74D-04 7.12D-04 2.16D-04 9.7 27555 d= 0,ls=0.0,diis 3 -129.0742189183 -1.02D-06 3.58D-04 2.05D-04 9.8 27556 d= 0,ls=0.0,diis 4 -129.0742334960 -1.46D-05 3.23D-06 3.07D-09 9.8 27557 d= 0,ls=0.0,diis 5 -129.0742334964 -3.46D-10 2.90D-07 1.45D-10 9.8 27558 27559 27560 Total DFT energy = -129.074233496367 27561 One electron energy = -182.517575721460 27562 Coulomb energy = 66.070461111651 27563 Exchange-Corr. energy = -12.627118886558 27564 Nuclear repulsion energy = 0.000000000000 27565 27566 Numeric. integr. density = 9.999999390918 27567 27568 Total iterative time = 0.1s 27569 27570 27571 27572 DFT Final Molecular Orbital Analysis 27573 ------------------------------------ 27574 27575 Vector 1 Occ=2.000000D+00 E=-3.117654D+01 27576 MO Center= 5.3D-18, 7.1D-18, -5.2D-19, r^2= 9.5D-03 27577 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27578 ----- ------------ --------------- ----- ------------ --------------- 27579 1 0.999741 1 Ne s 27580 27581 Vector 2 Occ=2.000000D+00 E=-1.497830D+00 27582 MO Center= 5.5D-17, -1.0D-17, -5.8D-17, r^2= 2.7D-01 27583 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27584 ----- ------------ --------------- ----- ------------ --------------- 27585 2 0.571344 1 Ne s 3 0.516968 1 Ne s 27586 1 -0.258908 1 Ne s 27587 27588 Vector 3 Occ=2.000000D+00 E=-5.952487D-01 27589 MO Center= 8.2D-17, -1.6D-16, 6.6D-17, r^2= 3.5D-01 27590 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27591 ----- ------------ --------------- ----- ------------ --------------- 27592 6 0.588308 1 Ne pz 5 -0.500179 1 Ne py 27593 9 0.238946 1 Ne pz 4 0.232465 1 Ne px 27594 8 -0.203151 1 Ne py 27595 27596 Vector 4 Occ=2.000000D+00 E=-5.952487D-01 27597 MO Center= -7.7D-17, -3.0D-17, 8.1D-17, r^2= 3.5D-01 27598 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27599 ----- ------------ --------------- ----- ------------ --------------- 27600 4 0.759861 1 Ne px 7 0.308623 1 Ne px 27601 6 -0.267266 1 Ne pz 27602 27603 Vector 5 Occ=2.000000D+00 E=-5.952487D-01 27604 MO Center= 2.3D-17, 8.3D-17, 7.1D-17, r^2= 3.5D-01 27605 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27606 ----- ------------ --------------- ----- ------------ --------------- 27607 5 0.631380 1 Ne py 6 0.482481 1 Ne pz 27608 8 0.256440 1 Ne py 9 0.195963 1 Ne pz 27609 27610 Vector 6 Occ=0.000000D+00 E= 8.511607D-01 27611 MO Center= 8.2D-17, -3.4D-16, -9.9D-16, r^2= 1.1D+00 27612 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27613 ----- ------------ --------------- ----- ------------ --------------- 27614 9 1.027051 1 Ne pz 6 -0.748847 1 Ne pz 27615 8 0.297661 1 Ne py 5 -0.217032 1 Ne py 27616 27617 Vector 7 Occ=0.000000D+00 E= 8.511607D-01 27618 MO Center= -3.7D-16, 2.8D-16, -1.3D-16, r^2= 1.1D+00 27619 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27620 ----- ------------ --------------- ----- ------------ --------------- 27621 7 0.782096 1 Ne px 8 -0.679541 1 Ne py 27622 4 -0.570244 1 Ne px 5 0.495469 1 Ne py 27623 9 0.293190 1 Ne pz 6 -0.213772 1 Ne pz 27624 27625 Vector 8 Occ=0.000000D+00 E= 8.511607D-01 27626 MO Center= -3.2D-16, -3.6D-16, 8.2D-17, r^2= 1.1D+00 27627 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27628 ----- ------------ --------------- ----- ------------ --------------- 27629 8 0.780405 1 Ne py 7 0.729220 1 Ne px 27630 5 -0.569012 1 Ne py 4 -0.531691 1 Ne px 27631 27632 Vector 9 Occ=0.000000D+00 E= 1.117833D+00 27633 MO Center= 4.2D-16, 2.4D-16, 1.1D-15, r^2= 9.3D-01 27634 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27635 ----- ------------ --------------- ----- ------------ --------------- 27636 3 2.631416 1 Ne s 2 -1.475959 1 Ne s 27637 10 -0.550764 1 Ne dxx 13 -0.550764 1 Ne dyy 27638 15 -0.550764 1 Ne dzz 27639 27640 Vector 10 Occ=0.000000D+00 E= 2.702851D+00 27641 MO Center= 2.0D-17, -2.0D-18, -4.0D-18, r^2= 4.1D-01 27642 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27643 ----- ------------ --------------- ----- ------------ --------------- 27644 12 1.221189 1 Ne dxz 11 -1.024447 1 Ne dxy 27645 14 -0.491328 1 Ne dyz 10 -0.260872 1 Ne dxx 27646 13 0.188827 1 Ne dyy 27647 27648 Vector 11 Occ=0.000000D+00 E= 2.702851D+00 27649 MO Center= 5.2D-17, 1.1D-16, 1.1D-16, r^2= 4.1D-01 27650 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27651 ----- ------------ --------------- ----- ------------ --------------- 27652 14 1.519782 1 Ne dyz 12 0.713605 1 Ne dxz 27653 11 0.254442 1 Ne dxy 13 0.190896 1 Ne dyy 27654 27655 Vector 12 Occ=0.000000D+00 E= 2.702851D+00 27656 MO Center= 8.9D-17, -1.8D-17, 1.5D-17, r^2= 4.1D-01 27657 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27658 ----- ------------ --------------- ----- ------------ --------------- 27659 13 0.867309 1 Ne dyy 10 -0.743378 1 Ne dxx 27660 11 0.417039 1 Ne dxy 12 -0.331913 1 Ne dxz 27661 14 -0.274816 1 Ne dyz 27662 27663 Vector 13 Occ=0.000000D+00 E= 2.702851D+00 27664 MO Center= 2.4D-17, 1.9D-17, 3.8D-17, r^2= 4.1D-01 27665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27666 ----- ------------ --------------- ----- ------------ --------------- 27667 11 1.186854 1 Ne dxy 12 0.756502 1 Ne dxz 27668 15 0.509973 1 Ne dzz 14 -0.475073 1 Ne dyz 27669 13 -0.312361 1 Ne dyy 10 -0.197612 1 Ne dxx 27670 27671 Vector 14 Occ=0.000000D+00 E= 2.702851D+00 27672 MO Center= 5.7D-17, 1.1D-17, -3.2D-17, r^2= 4.1D-01 27673 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27674 ----- ------------ --------------- ----- ------------ --------------- 27675 15 0.846459 1 Ne dzz 10 -0.566979 1 Ne dxx 27676 12 -0.563030 1 Ne dxz 11 -0.550656 1 Ne dxy 27677 14 0.384242 1 Ne dyz 13 -0.279480 1 Ne dyy 27678 27679 Vector 15 Occ=0.000000D+00 E= 4.884471D+00 27680 MO Center= 2.2D-17, 2.0D-17, 9.0D-18, r^2= 5.6D-01 27681 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27682 ----- ------------ --------------- ----- ------------ --------------- 27683 3 2.642732 1 Ne s 10 -1.414649 1 Ne dxx 27684 13 -1.414649 1 Ne dyy 15 -1.414649 1 Ne dzz 27685 1 -0.438842 1 Ne s 2 0.397381 1 Ne s 27686 27687 ----------------------- 27688 Performance information 27689 ----------------------- 27690 27691 Timer overhead = 3.00D-07 seconds/call 27692 27693 Nr. of calls CPU time (s) Wall time (s) GFlops 27694 --------------- ------------------- ------------------------------ ------------------- 27695Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 27696dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.25E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 27697dft: gues 1 1 1 2.10E-2 2.25E-2 2.30E-2 2.33E-2 2.33E-2 2.33E-2 2.33E-2 0.0 0.0 0.0 27698dft: xc 5 5 5 7.70E-2 7.95E-2 8.20E-2 8.41E-2 8.41E-2 8.41E-2 1.68E-2 0.0 0.0 0.0 27699dft:xcrho 30 42 50 1.10E-2 1.22E-2 1.30E-2 1.09E-2 1.11E-2 1.16E-2 2.33E-4 0.0 0.0 0.0 27700dft:tabcd 30 42 50 7.00E-3 8.75E-3 1.10E-2 7.62E-3 8.14E-3 9.65E-3 1.93E-4 0.0 0.0 0.0 27701dft:ebf 30 42 50 3.00E-3 3.75E-3 5.00E-3 6.08E-3 6.36E-3 6.80E-3 1.36E-4 0.0 0.0 0.0 27702dft:excf 30 42 50 1.10E-2 1.20E-2 1.30E-2 1.25E-2 1.28E-2 1.33E-2 2.67E-4 0.0 0.0 0.0 27703dft:diag 6 6 6 0.0 0.0 0.0 2.88E-4 2.89E-4 2.92E-4 4.86E-5 0.0 0.0 0.0 27704dft:vcoul 5 5 5 0.0 0.0 0.0 3.55E-5 3.65E-5 3.84E-5 7.68E-6 0.0 0.0 0.0 27705dft:bld12 5 5 5 0.0 0.0 0.0 4.70E-4 4.71E-4 4.71E-4 9.42E-5 0.0 0.0 0.0 27706dft:diis 5 5 5 0.0 0.0 0.0 1.68E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 27707dft:fockb 5 5 5 7.70E-2 7.95E-2 8.20E-2 8.45E-2 8.45E-2 8.45E-2 1.69E-2 0.0 0.0 0.0 27708dft:dgemm 41 41 41 0.0 0.0 0.0 9.93E-4 1.03E-3 1.05E-3 2.55E-5 0.0 0.0 0.0 27709dft:scfen 1 1 1 1.00E-3 2.00E-3 3.00E-3 2.48E-3 2.48E-3 2.48E-3 2.48E-3 0.0 0.0 0.0 27710dft:scf 1 1 1 0.11 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 27711dft:total 1 1 1 0.12 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 27712 27713 The average no. of pstat calls per process was 2.49D+02 27714 with a timing overhead of 7.47D-05s 27715 27716 27717 Task times cpu: 0.1s wall: 0.1s 27718 27719 27720 NWChem Input Module 27721 ------------------- 27722 27723 27724 27725 NWChem DFT Module 27726 ----------------- 27727 27728 27729 27730 27731 Summary of "ao basis" -> "ao basis" (cartesian) 27732 ------------------------------------------------------------------------------ 27733 Tag Description Shells Functions and Types 27734 ---------------- ------------------------------ ------ --------------------- 27735 Ne user specified 6 15 3s2p1d 27736 27737 27738 Caching 1-el integrals 27739 27740 General Information 27741 ------------------- 27742 SCF calculation type: DFT 27743 Wavefunction type: closed shell. 27744 No. of atoms : 1 27745 No. of electrons : 10 27746 Alpha electrons : 5 27747 Beta electrons : 5 27748 Charge : 0 27749 Spin multiplicity: 1 27750 Use of symmetry is: off; symmetry adaption is: off 27751 Maximum number of iterations: 30 27752 AO basis - number of functions: 15 27753 number of shells: 6 27754 Convergence on energy requested: 1.00D-06 27755 Convergence on density requested: 1.00D-05 27756 Convergence on gradient requested: 5.00D-04 27757 27758 XC Information 27759 -------------- 27760 Slater Exchange Functional 1.000 local 27761 VWN V Correlation Functional 1.000 local 27762 27763 Grid Information 27764 ---------------- 27765 Grid used for XC integration: medium 27766 Radial quadrature: Mura-Knowles 27767 Angular quadrature: Lebedev. 27768 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 27769 --- ---------- --------- --------- --------- 27770 Ne 0.50 49 3.0 434 27771 Grid pruning is: on 27772 Number of quadrature shells: 49 27773 Spatial weights used: Erf1 27774 27775 Convergence Information 27776 ----------------------- 27777 Convergence aids based upon iterative change in 27778 total energy or number of iterations. 27779 Levelshifting, if invoked, occurs when the 27780 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 27781 DIIS, if invoked, will attempt to extrapolate 27782 using up to (NFOCK): 10 stored Fock matrices. 27783 27784 Damping( 0%) Levelshifting(0.5) DIIS 27785 --------------- ------------------- --------------- 27786 dE on: start ASAP start 27787 dE off: 2 iters 30 iters 30 iters 27788 27789 27790 Screening Tolerance Information 27791 ------------------------------- 27792 Density screening/tol_rho: 1.00D-10 27793 AO Gaussian exp screening on grid/accAOfunc: 14 27794 CD Gaussian exp screening on grid/accCDfunc: 20 27795 XC Gaussian exp screening on grid/accXCfunc: 20 27796 Schwarz screening/accCoul: 1.00D-08 27797 27798 ================================== 27799 === Current Density Functional === 27800 ================================== 27801 27802 0.46000000 Hartree-Fock Exchange 27803 1.00000000 PWB6K (Y Zhao, DG Truhlar, J.Phys.Chem. A 109, 5656 (2005) doi:10.1021/jp050536c) 27804 27805 Superposition of Atomic Density Guess 27806 ------------------------------------- 27807 27808 Sum of atomic energies: -128.50462544 27809 27810 Non-variational initial energy 27811 ------------------------------ 27812 27813 Total energy = -128.504625 27814 1-e energy = -182.542959 27815 2-e energy = 54.038334 27816 HOMO = -0.852610 27817 LUMO = 1.078259 27818 27819 Time after variat. SCF: 9.8 27820 Time prior to 1st pass: 9.8 27821 27822 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 27823 Record size in doubles = 12289 No. of grid_pts per rec = 3070 27824 Max. records in memory = 3 Max. recs in file = 253312716 27825 27826 27827 Memory utilization after 1st SCF pass: 27828 Heap Space remaining (MW): 13.07 13069003 27829 Stack Space remaining (MW): 13.11 13107024 27830 27831 convergence iter energy DeltaE RMS-Dens Diis-err time 27832 ---------------- ----- ----------------- --------- --------- --------- ------ 27833 d= 0,ls=0.0,diis 1 -129.0084130356 -1.29D+02 2.28D-03 1.29D-02 9.8 27834 d= 0,ls=0.0,diis 2 -129.0085869134 -1.74D-04 2.05D-04 1.38D-05 9.9 27835 d= 0,ls=0.0,diis 3 -129.0085874666 -5.53D-07 6.03D-05 4.65D-06 9.9 27836 d= 0,ls=0.0,diis 4 -129.0085878027 -3.36D-07 7.76D-06 7.99D-08 9.9 27837 27838 27839 Total DFT energy = -129.008587802674 27840 One electron energy = -182.559563098024 27841 Coulomb energy = 66.119572819292 27842 Exchange-Corr. energy = -12.568597523942 27843 Nuclear repulsion energy = 0.000000000000 27844 27845 Numeric. integr. density = 9.999999394518 27846 27847 Total iterative time = 0.1s 27848 27849 27850 27851 DFT Final Molecular Orbital Analysis 27852 ------------------------------------ 27853 27854 Vector 1 Occ=2.000000D+00 E=-3.156989D+01 27855 MO Center= 3.8D-18, 3.5D-18, -2.8D-18, r^2= 9.5D-03 27856 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27857 ----- ------------ --------------- ----- ------------ --------------- 27858 1 0.999914 1 Ne s 27859 27860 Vector 2 Occ=2.000000D+00 E=-1.613598D+00 27861 MO Center= -2.7D-17, -8.8D-17, 1.7D-18, r^2= 2.7D-01 27862 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27863 ----- ------------ --------------- ----- ------------ --------------- 27864 2 0.573961 1 Ne s 3 0.509123 1 Ne s 27865 1 -0.258440 1 Ne s 27866 27867 Vector 3 Occ=2.000000D+00 E=-6.670750D-01 27868 MO Center= 1.8D-17, 1.8D-17, -3.4D-17, r^2= 3.5D-01 27869 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27870 ----- ------------ --------------- ----- ------------ --------------- 27871 6 0.679641 1 Ne pz 5 -0.352484 1 Ne py 27872 9 0.275006 1 Ne pz 4 -0.255508 1 Ne px 27873 27874 Vector 4 Occ=2.000000D+00 E=-6.670750D-01 27875 MO Center= 3.7D-17, 5.0D-17, 7.1D-18, r^2= 3.5D-01 27876 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27877 ----- ------------ --------------- ----- ------------ --------------- 27878 4 0.541450 1 Ne px 5 0.423364 1 Ne py 27879 6 0.423126 1 Ne pz 7 0.219089 1 Ne px 27880 8 0.171307 1 Ne py 9 0.171211 1 Ne pz 27881 27882 Vector 5 Occ=2.000000D+00 E=-6.670750D-01 27883 MO Center= 2.2D-17, 2.4D-17, 4.1D-17, r^2= 3.5D-01 27884 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27885 ----- ------------ --------------- ----- ------------ --------------- 27886 5 -0.589880 1 Ne py 4 0.541284 1 Ne px 27887 8 -0.238685 1 Ne py 7 0.219022 1 Ne px 27888 27889 Vector 6 Occ=0.000000D+00 E= 9.021992D-01 27890 MO Center= -8.8D-17, 8.0D-17, 9.3D-17, r^2= 1.1D+00 27891 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27892 ----- ------------ --------------- ----- ------------ --------------- 27893 7 0.834873 1 Ne px 8 -0.644951 1 Ne py 27894 4 -0.608011 1 Ne px 5 0.469697 1 Ne py 27895 9 -0.216924 1 Ne pz 6 0.157979 1 Ne pz 27896 27897 Vector 7 Occ=0.000000D+00 E= 9.021992D-01 27898 MO Center= -4.3D-17, 6.6D-17, -1.6D-16, r^2= 1.1D+00 27899 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27900 ----- ------------ --------------- ----- ------------ --------------- 27901 9 1.046647 1 Ne pz 6 -0.762239 1 Ne pz 27902 7 0.252889 1 Ne px 4 -0.184171 1 Ne px 27903 27904 Vector 8 Occ=0.000000D+00 E= 9.021992D-01 27905 MO Center= -8.2D-17, -8.9D-17, 1.3D-17, r^2= 1.1D+00 27906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27907 ----- ------------ --------------- ----- ------------ --------------- 27908 8 0.862242 1 Ne py 7 0.631716 1 Ne px 27909 5 -0.627943 1 Ne py 4 -0.460058 1 Ne px 27910 27911 Vector 9 Occ=0.000000D+00 E= 1.166885D+00 27912 MO Center= 2.2D-16, -3.7D-17, 6.2D-17, r^2= 9.3D-01 27913 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27914 ----- ------------ --------------- ----- ------------ --------------- 27915 3 2.644180 1 Ne s 2 -1.473015 1 Ne s 27916 10 -0.557037 1 Ne dxx 13 -0.557037 1 Ne dyy 27917 15 -0.557037 1 Ne dzz 27918 27919 Vector 10 Occ=0.000000D+00 E= 2.774668D+00 27920 MO Center= -2.4D-17, 1.1D-16, -1.9D-16, r^2= 4.1D-01 27921 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27922 ----- ------------ --------------- ----- ------------ --------------- 27923 12 1.532109 1 Ne dxz 11 -0.731722 1 Ne dxy 27924 14 0.293891 1 Ne dyz 27925 27926 Vector 11 Occ=0.000000D+00 E= 2.774668D+00 27927 MO Center= 5.6D-17, 7.4D-17, 2.8D-18, r^2= 4.1D-01 27928 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27929 ----- ------------ --------------- ----- ------------ --------------- 27930 14 1.277103 1 Ne dyz 13 -0.560892 1 Ne dyy 27931 11 0.552684 1 Ne dxy 10 0.441313 1 Ne dxx 27932 27933 Vector 12 Occ=0.000000D+00 E= 2.774668D+00 27934 MO Center= 2.6D-18, 6.3D-17, 1.4D-17, r^2= 4.1D-01 27935 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27936 ----- ------------ --------------- ----- ------------ --------------- 27937 14 0.868483 1 Ne dyz 13 0.799950 1 Ne dyy 27938 11 0.541246 1 Ne dxy 10 -0.488431 1 Ne dxx 27939 15 -0.311519 1 Ne dzz 27940 27941 Vector 13 Occ=0.000000D+00 E= 2.774668D+00 27942 MO Center= 2.0D-17, -1.4D-17, 3.7D-17, r^2= 4.1D-01 27943 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27944 ----- ------------ --------------- ----- ------------ --------------- 27945 11 0.835699 1 Ne dxy 15 0.794632 1 Ne dzz 27946 10 -0.612169 1 Ne dxx 12 0.375927 1 Ne dxz 27947 14 -0.285167 1 Ne dyz 13 -0.182463 1 Ne dyy 27948 27949 Vector 14 Occ=0.000000D+00 E= 2.774668D+00 27950 MO Center= 1.0D-16, -3.5D-17, -1.1D-16, r^2= 4.1D-01 27951 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27952 ----- ------------ --------------- ----- ------------ --------------- 27953 11 1.080640 1 Ne dxy 12 0.702390 1 Ne dxz 27954 14 -0.668621 1 Ne dyz 15 -0.506811 1 Ne dzz 27955 10 0.427502 1 Ne dxx 27956 27957 Vector 15 Occ=0.000000D+00 E= 4.991077D+00 27958 MO Center= -3.3D-18, -1.0D-17, -6.6D-18, r^2= 5.5D-01 27959 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 27960 ----- ------------ --------------- ----- ------------ --------------- 27961 3 2.631489 1 Ne s 10 -1.412181 1 Ne dxx 27962 13 -1.412181 1 Ne dyy 15 -1.412181 1 Ne dzz 27963 1 -0.438738 1 Ne s 2 0.404476 1 Ne s 27964 27965 ----------------------- 27966 Performance information 27967 ----------------------- 27968 27969 Timer overhead = 5.00D-07 seconds/call 27970 27971 Nr. of calls CPU time (s) Wall time (s) GFlops 27972 --------------- ------------------- ------------------------------ ------------------- 27973Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 27974dft: 1-e 4 4 4 2.00E-3 2.00E-3 2.00E-3 2.17E-4 2.19E-4 2.22E-4 5.55E-5 0.0 0.0 0.0 27975dft: gues 1 1 1 2.10E-2 2.22E-2 2.30E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 27976dft: xc 4 4 4 6.00E-2 6.17E-2 6.40E-2 6.66E-2 6.66E-2 6.66E-2 1.67E-2 0.0 0.0 0.0 27977dft:xcrho 24 34 40 5.00E-3 9.50E-3 1.10E-2 8.74E-3 8.94E-3 9.32E-3 2.33E-4 0.0 0.0 0.0 27978dft:tabcd 24 34 40 3.00E-3 4.75E-3 7.00E-3 6.08E-3 6.40E-3 6.76E-3 1.69E-4 0.0 0.0 0.0 27979dft:ebf 24 34 40 3.00E-3 5.50E-3 7.00E-3 4.91E-3 5.12E-3 5.43E-3 1.36E-4 0.0 0.0 0.0 27980dft:excf 24 34 40 9.00E-3 1.15E-2 1.30E-2 9.95E-3 1.02E-2 1.06E-2 2.66E-4 0.0 0.0 0.0 27981dft:diag 5 5 5 0.0 0.0 0.0 2.42E-4 2.43E-4 2.46E-4 4.92E-5 0.0 0.0 0.0 27982dft:vcoul 4 4 4 0.0 7.50E-4 1.00E-3 3.65E-5 3.86E-5 4.03E-5 1.01E-5 0.0 0.0 0.0 27983dft:bld12 4 4 4 0.0 0.0 0.0 3.77E-4 3.78E-4 3.78E-4 9.45E-5 0.0 0.0 0.0 27984dft:diis 4 4 4 1.00E-3 1.00E-3 1.00E-3 1.37E-3 1.37E-3 1.38E-3 3.44E-4 0.0 0.0 0.0 27985dft:fockb 4 4 4 6.20E-2 6.45E-2 6.70E-2 6.70E-2 6.70E-2 6.70E-2 1.68E-2 0.0 0.0 0.0 27986dft:dgemm 33 33 33 0.0 0.0 0.0 7.98E-4 8.33E-4 8.47E-4 2.57E-5 0.0 0.0 0.0 27987dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.44E-3 2.44E-3 2.44E-3 2.44E-3 0.0 0.0 0.0 27988dft:scf 1 1 1 8.80E-2 9.07E-2 9.40E-2 9.68E-2 9.68E-2 9.68E-2 9.68E-2 0.0 0.0 0.0 27989dft:total 1 1 1 9.70E-2 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 27990 27991 The average no. of pstat calls per process was 2.02D+02 27992 with a timing overhead of 1.01D-04s 27993 27994 27995 Task times cpu: 0.1s wall: 0.1s 27996 27997 27998 NWChem Input Module 27999 ------------------- 28000 28001 28002 28003 NWChem DFT Module 28004 ----------------- 28005 28006 28007 28008 28009 Summary of "ao basis" -> "ao basis" (cartesian) 28010 ------------------------------------------------------------------------------ 28011 Tag Description Shells Functions and Types 28012 ---------------- ------------------------------ ------ --------------------- 28013 Ne user specified 6 15 3s2p1d 28014 28015 28016 Caching 1-el integrals 28017 28018 General Information 28019 ------------------- 28020 SCF calculation type: DFT 28021 Wavefunction type: closed shell. 28022 No. of atoms : 1 28023 No. of electrons : 10 28024 Alpha electrons : 5 28025 Beta electrons : 5 28026 Charge : 0 28027 Spin multiplicity: 1 28028 Use of symmetry is: off; symmetry adaption is: off 28029 Maximum number of iterations: 30 28030 AO basis - number of functions: 15 28031 number of shells: 6 28032 Convergence on energy requested: 1.00D-06 28033 Convergence on density requested: 1.00D-05 28034 Convergence on gradient requested: 5.00D-04 28035 28036 XC Information 28037 -------------- 28038 Slater Exchange Functional 1.000 local 28039 VWN V Correlation Functional 1.000 local 28040 28041 Grid Information 28042 ---------------- 28043 Grid used for XC integration: medium 28044 Radial quadrature: Mura-Knowles 28045 Angular quadrature: Lebedev. 28046 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 28047 --- ---------- --------- --------- --------- 28048 Ne 0.50 49 3.0 434 28049 Grid pruning is: on 28050 Number of quadrature shells: 49 28051 Spatial weights used: Erf1 28052 28053 Convergence Information 28054 ----------------------- 28055 Convergence aids based upon iterative change in 28056 total energy or number of iterations. 28057 Levelshifting, if invoked, occurs when the 28058 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 28059 DIIS, if invoked, will attempt to extrapolate 28060 using up to (NFOCK): 10 stored Fock matrices. 28061 28062 Damping( 0%) Levelshifting(0.5) DIIS 28063 --------------- ------------------- --------------- 28064 dE on: start ASAP start 28065 dE off: 2 iters 30 iters 30 iters 28066 28067 28068 Screening Tolerance Information 28069 ------------------------------- 28070 Density screening/tol_rho: 1.00D-10 28071 AO Gaussian exp screening on grid/accAOfunc: 14 28072 CD Gaussian exp screening on grid/accCDfunc: 20 28073 XC Gaussian exp screening on grid/accXCfunc: 20 28074 Schwarz screening/accCoul: 1.00D-08 28075 28076 ================================== 28077 === Current Density Functional === 28078 ================================== 28079 28080 0.61441290 Hartree-Fock Exchange 28081 1.00000000 DLDF (K Pernal, R Podeszwa, K Patkowski, K Szalewicz, Phys.Rev.Lett. 103, 263201 (2009) doi:10.1103/PhysRevLett.103.263201) 28082 28083 Superposition of Atomic Density Guess 28084 ------------------------------------- 28085 28086 Sum of atomic energies: -128.50462544 28087 28088 Non-variational initial energy 28089 ------------------------------ 28090 28091 Total energy = -128.504625 28092 1-e energy = -182.542959 28093 2-e energy = 54.038334 28094 HOMO = -0.852610 28095 LUMO = 1.078259 28096 28097 Time after variat. SCF: 9.9 28098 Time prior to 1st pass: 9.9 28099 28100 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 28101 Record size in doubles = 12289 No. of grid_pts per rec = 3070 28102 Max. records in memory = 3 Max. recs in file = 253312716 28103 28104 28105 Memory utilization after 1st SCF pass: 28106 Heap Space remaining (MW): 13.07 13069003 28107 Stack Space remaining (MW): 13.11 13107024 28108 28109 convergence iter energy DeltaE RMS-Dens Diis-err time 28110 ---------------- ----- ----------------- --------- --------- --------- ------ 28111 d= 0,ls=0.0,diis 1 -129.5041390908 -1.30D+02 2.13D-03 3.74D-03 10.0 28112 d= 0,ls=0.0,diis 2 -129.5042500929 -1.11D-04 4.43D-04 8.96D-05 10.0 28113 d= 0,ls=0.0,diis 3 -129.5042537260 -3.63D-06 1.62D-04 4.54D-05 10.0 28114 d= 0,ls=0.0,diis 4 -129.5042568772 -3.15D-06 1.32D-06 3.65D-09 10.0 28115 d= 0,ls=0.0,diis 5 -129.5042568774 -2.13D-10 2.77D-08 8.05D-13 10.0 28116 28117 28118 Total DFT energy = -129.504256877415 28119 One electron energy = -182.580273668843 28120 Coulomb energy = 66.145727233585 28121 Exchange-Corr. energy = -13.069710442157 28122 Nuclear repulsion energy = 0.000000000000 28123 28124 Numeric. integr. density = 9.999999394103 28125 28126 Total iterative time = 0.1s 28127 28128 28129 28130 DFT Final Molecular Orbital Analysis 28131 ------------------------------------ 28132 28133 Vector 1 Occ=2.000000D+00 E=-3.190754D+01 28134 MO Center= 4.2D-18, 2.1D-18, 9.5D-19, r^2= 9.5D-03 28135 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28136 ----- ------------ --------------- ----- ------------ --------------- 28137 1 1.000381 1 Ne s 28138 28139 Vector 2 Occ=2.000000D+00 E=-1.713056D+00 28140 MO Center= -7.4D-18, -5.9D-18, -3.9D-17, r^2= 2.7D-01 28141 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28142 ----- ------------ --------------- ----- ------------ --------------- 28143 2 0.577033 1 Ne s 3 0.506706 1 Ne s 28144 1 -0.258365 1 Ne s 28145 28146 Vector 3 Occ=2.000000D+00 E=-7.361980D-01 28147 MO Center= -2.9D-17, 2.6D-17, -3.5D-17, r^2= 3.5D-01 28148 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28149 ----- ------------ --------------- ----- ------------ --------------- 28150 6 0.672253 1 Ne pz 4 -0.445251 1 Ne px 28151 9 0.272126 1 Ne pz 7 -0.180237 1 Ne px 28152 28153 Vector 4 Occ=2.000000D+00 E=-7.361980D-01 28154 MO Center= 2.8D-18, -2.7D-17, 8.8D-18, r^2= 3.5D-01 28155 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28156 ----- ------------ --------------- ----- ------------ --------------- 28157 5 0.806262 1 Ne py 8 0.326373 1 Ne py 28158 28159 Vector 5 Occ=2.000000D+00 E=-7.361980D-01 28160 MO Center= 2.7D-17, -3.4D-17, 9.2D-17, r^2= 3.5D-01 28161 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28162 ----- ------------ --------------- ----- ------------ --------------- 28163 4 0.672540 1 Ne px 6 0.445978 1 Ne pz 28164 7 0.272243 1 Ne px 9 0.180531 1 Ne pz 28165 28166 Vector 6 Occ=0.000000D+00 E= 9.130872D-01 28167 MO Center= -2.1D-16, -1.2D-17, -3.4D-16, r^2= 1.1D+00 28168 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28169 ----- ------------ --------------- ----- ------------ --------------- 28170 9 0.912629 1 Ne pz 6 -0.664722 1 Ne pz 28171 7 0.554606 1 Ne px 4 -0.403953 1 Ne px 28172 28173 Vector 7 Occ=0.000000D+00 E= 9.130872D-01 28174 MO Center= 6.1D-17, 1.4D-16, -1.3D-17, r^2= 1.1D+00 28175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28176 ----- ------------ --------------- ----- ------------ --------------- 28177 8 0.950132 1 Ne py 5 -0.692038 1 Ne py 28178 9 -0.361496 1 Ne pz 7 0.355716 1 Ne px 28179 6 0.263299 1 Ne pz 4 -0.259089 1 Ne px 28180 28181 Vector 8 Occ=0.000000D+00 E= 9.130872D-01 28182 MO Center= -2.0D-16, 1.3D-16, 9.5D-17, r^2= 1.1D+00 28183 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28184 ----- ------------ --------------- ----- ------------ --------------- 28185 7 0.851964 1 Ne px 4 -0.620536 1 Ne px 28186 8 -0.487573 1 Ne py 9 -0.443163 1 Ne pz 28187 5 0.355129 1 Ne py 6 0.322782 1 Ne pz 28188 28189 Vector 9 Occ=0.000000D+00 E= 1.175749D+00 28190 MO Center= 2.7D-16, -1.4D-16, 4.6D-16, r^2= 9.4D-01 28191 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28192 ----- ------------ --------------- ----- ------------ --------------- 28193 3 2.663531 1 Ne s 2 -1.469088 1 Ne s 28194 10 -0.566935 1 Ne dxx 13 -0.566935 1 Ne dyy 28195 15 -0.566935 1 Ne dzz 28196 28197 Vector 10 Occ=0.000000D+00 E= 2.807585D+00 28198 MO Center= -3.9D-17, -5.4D-17, 4.3D-19, r^2= 4.1D-01 28199 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28200 ----- ------------ --------------- ----- ------------ --------------- 28201 13 0.884108 1 Ne dyy 10 -0.793260 1 Ne dxx 28202 12 0.330873 1 Ne dxz 11 -0.224288 1 Ne dxy 28203 28204 Vector 11 Occ=0.000000D+00 E= 2.807585D+00 28205 MO Center= -1.0D-16, -4.5D-17, 3.2D-17, r^2= 4.1D-01 28206 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28207 ----- ------------ --------------- ----- ------------ --------------- 28208 15 0.993846 1 Ne dzz 10 -0.570626 1 Ne dxx 28209 13 -0.423220 1 Ne dyy 28210 28211 Vector 12 Occ=0.000000D+00 E= 2.807585D+00 28212 MO Center= 4.8D-17, -2.0D-16, 1.1D-16, r^2= 4.1D-01 28213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28214 ----- ------------ --------------- ----- ------------ --------------- 28215 14 1.087606 1 Ne dyz 12 -0.972796 1 Ne dxz 28216 11 0.882006 1 Ne dxy 10 -0.171886 1 Ne dxx 28217 28218 Vector 13 Occ=0.000000D+00 E= 2.807585D+00 28219 MO Center= -4.3D-17, -2.8D-17, 4.7D-17, r^2= 4.1D-01 28220 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28221 ----- ------------ --------------- ----- ------------ --------------- 28222 14 1.302409 1 Ne dyz 12 1.040122 1 Ne dxz 28223 11 -0.371790 1 Ne dxy 13 -0.158557 1 Ne dyy 28224 28225 Vector 14 Occ=0.000000D+00 E= 2.807585D+00 28226 MO Center= 7.6D-17, 9.2D-18, 2.5D-17, r^2= 4.1D-01 28227 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28228 ----- ------------ --------------- ----- ------------ --------------- 28229 11 1.425061 1 Ne dxy 12 0.927324 1 Ne dxz 28230 14 -0.330158 1 Ne dyz 28231 28232 Vector 15 Occ=0.000000D+00 E= 5.014772D+00 28233 MO Center= -9.9D-18, 6.3D-18, 1.6D-17, r^2= 5.5D-01 28234 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28235 ----- ------------ --------------- ----- ------------ --------------- 28236 3 2.612364 1 Ne s 10 -1.408234 1 Ne dxx 28237 13 -1.408234 1 Ne dyy 15 -1.408234 1 Ne dzz 28238 1 -0.437708 1 Ne s 2 0.414278 1 Ne s 28239 28240 ----------------------- 28241 Performance information 28242 ----------------------- 28243 28244 Timer overhead = 3.00D-07 seconds/call 28245 28246 Nr. of calls CPU time (s) Wall time (s) GFlops 28247 --------------- ------------------- ------------------------------ ------------------- 28248Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 28249dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.24E-4 2.25E-4 4.50E-5 0.0 0.0 0.0 28250dft: gues 1 1 1 2.20E-2 2.25E-2 2.30E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 28251dft: xc 5 5 5 7.70E-2 7.92E-2 8.20E-2 8.41E-2 8.41E-2 8.41E-2 1.68E-2 0.0 0.0 0.0 28252dft:xcrho 35 42 50 1.00E-2 1.02E-2 1.10E-2 1.00E-2 1.11E-2 1.19E-2 2.39E-4 0.0 0.0 0.0 28253dft:tabcd 35 42 50 6.00E-3 6.75E-3 7.00E-3 7.01E-3 7.72E-3 8.28E-3 1.66E-4 0.0 0.0 0.0 28254dft:ebf 35 42 50 5.00E-3 7.00E-3 9.00E-3 5.51E-3 6.41E-3 7.43E-3 1.49E-4 0.0 0.0 0.0 28255dft:excf 35 42 50 1.00E-2 1.25E-2 1.60E-2 1.13E-2 1.25E-2 1.35E-2 2.70E-4 0.0 0.0 0.0 28256dft:diag 6 6 6 1.00E-3 1.00E-3 1.00E-3 2.99E-4 2.99E-4 3.00E-4 5.00E-5 0.0 0.0 0.0 28257dft: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 28258dft:bld12 5 5 5 0.0 0.0 0.0 4.71E-4 4.71E-4 4.71E-4 9.42E-5 0.0 0.0 0.0 28259dft:diis 5 5 5 0.0 7.49E-4 1.00E-3 1.68E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 28260dft:fockb 5 5 5 7.80E-2 8.02E-2 8.30E-2 8.45E-2 8.45E-2 8.45E-2 1.69E-2 0.0 0.0 0.0 28261dft:dgemm 41 41 41 0.0 0.0 0.0 9.87E-4 1.02E-3 1.04E-3 2.53E-5 0.0 0.0 0.0 28262dft:scfen 1 1 1 1.00E-3 2.00E-3 3.00E-3 2.37E-3 2.37E-3 2.37E-3 2.37E-3 0.0 0.0 0.0 28263dft:scf 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 28264dft:total 1 1 1 0.11 0.12 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 28265 28266 The average no. of pstat calls per process was 2.49D+02 28267 with a timing overhead of 7.47D-05s 28268 28269 28270 Task times cpu: 0.1s wall: 0.1s 28271 28272 28273 NWChem Input Module 28274 ------------------- 28275 28276 28277 28278 NWChem DFT Module 28279 ----------------- 28280 28281 28282 28283 28284 Summary of "ao basis" -> "ao basis" (cartesian) 28285 ------------------------------------------------------------------------------ 28286 Tag Description Shells Functions and Types 28287 ---------------- ------------------------------ ------ --------------------- 28288 Ne user specified 6 15 3s2p1d 28289 28290 28291 Caching 1-el integrals 28292 28293 General Information 28294 ------------------- 28295 SCF calculation type: DFT 28296 Wavefunction type: closed shell. 28297 No. of atoms : 1 28298 No. of electrons : 10 28299 Alpha electrons : 5 28300 Beta electrons : 5 28301 Charge : 0 28302 Spin multiplicity: 1 28303 Use of symmetry is: off; symmetry adaption is: off 28304 Maximum number of iterations: 30 28305 AO basis - number of functions: 15 28306 number of shells: 6 28307 Convergence on energy requested: 1.00D-06 28308 Convergence on density requested: 1.00D-05 28309 Convergence on gradient requested: 5.00D-04 28310 28311 XC Information 28312 -------------- 28313 Slater Exchange Functional 1.000 local 28314 VWN V Correlation Functional 1.000 local 28315 28316 Grid Information 28317 ---------------- 28318 Grid used for XC integration: medium 28319 Radial quadrature: Mura-Knowles 28320 Angular quadrature: Lebedev. 28321 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 28322 --- ---------- --------- --------- --------- 28323 Ne 0.50 49 3.0 434 28324 Grid pruning is: on 28325 Number of quadrature shells: 49 28326 Spatial weights used: Erf1 28327 28328 Convergence Information 28329 ----------------------- 28330 Convergence aids based upon iterative change in 28331 total energy or number of iterations. 28332 Levelshifting, if invoked, occurs when the 28333 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 28334 DIIS, if invoked, will attempt to extrapolate 28335 using up to (NFOCK): 10 stored Fock matrices. 28336 28337 Damping( 0%) Levelshifting(0.5) DIIS 28338 --------------- ------------------- --------------- 28339 dE on: start ASAP start 28340 dE off: 2 iters 30 iters 30 iters 28341 28342 28343 Screening Tolerance Information 28344 ------------------------------- 28345 Density screening/tol_rho: 1.00D-10 28346 AO Gaussian exp screening on grid/accAOfunc: 14 28347 CD Gaussian exp screening on grid/accCDfunc: 20 28348 XC Gaussian exp screening on grid/accXCfunc: 20 28349 Schwarz screening/accCoul: 1.00D-08 28350 28351 ================================== 28352 === Current Density Functional === 28353 ================================== 28354 28355 1.00000000 HCTH (FA Hamprecht, A Cohen, DJ Tozer, NC Handy, J.Chem.Phys. 109, 6264 (1998) doi:10.1063/1.477267) 28356 28357 Superposition of Atomic Density Guess 28358 ------------------------------------- 28359 28360 Sum of atomic energies: -128.50462544 28361 28362 Non-variational initial energy 28363 ------------------------------ 28364 28365 Total energy = -128.504625 28366 1-e energy = -182.542959 28367 2-e energy = 54.038334 28368 HOMO = -0.852610 28369 LUMO = 1.078259 28370 28371 Time after variat. SCF: 10.1 28372 Time prior to 1st pass: 10.1 28373 28374 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 28375 Record size in doubles = 12289 No. of grid_pts per rec = 3070 28376 Max. records in memory = 3 Max. recs in file = 253312716 28377 28378 28379 Memory utilization after 1st SCF pass: 28380 Heap Space remaining (MW): 13.07 13069003 28381 Stack Space remaining (MW): 13.11 13107024 28382 28383 convergence iter energy DeltaE RMS-Dens Diis-err time 28384 ---------------- ----- ----------------- --------- --------- --------- ------ 28385 d= 0,ls=0.0,diis 1 -128.9261932764 -1.29D+02 2.56D-03 6.81D-02 10.1 28386 d= 0,ls=0.0,diis 2 -128.9267701792 -5.77D-04 3.49D-04 4.01D-05 10.1 28387 d= 0,ls=0.0,diis 3 -128.9267690528 1.13D-06 1.83D-04 5.34D-05 10.1 28388 d= 0,ls=0.0,diis 4 -128.9267729303 -3.88D-06 1.78D-06 4.62D-09 10.1 28389 d= 0,ls=0.0,diis 5 -128.9267729306 -3.45D-10 3.97D-09 2.42D-14 10.1 28390 28391 28392 Total DFT energy = -128.926772930605 28393 One electron energy = -182.562005361760 28394 Coulomb energy = 66.119238497578 28395 Exchange-Corr. energy = -12.484006066423 28396 Nuclear repulsion energy = 0.000000000000 28397 28398 Numeric. integr. density = 9.999999395912 28399 28400 Total iterative time = 0.1s 28401 28402 28403 28404 DFT Final Molecular Orbital Analysis 28405 ------------------------------------ 28406 28407 Vector 1 Occ=2.000000D+00 E=-3.046374D+01 28408 MO Center= 1.5D-18, 5.5D-19, -7.0D-19, r^2= 9.5D-03 28409 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28410 ----- ------------ --------------- ----- ------------ --------------- 28411 1 0.999114 1 Ne s 28412 28413 Vector 2 Occ=2.000000D+00 E=-1.340723D+00 28414 MO Center= 4.7D-17, 7.9D-18, -5.2D-17, r^2= 2.7D-01 28415 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28416 ----- ------------ --------------- ----- ------------ --------------- 28417 2 0.573577 1 Ne s 3 0.509566 1 Ne s 28418 1 -0.259152 1 Ne s 28419 28420 Vector 3 Occ=2.000000D+00 E=-4.901582D-01 28421 MO Center= -9.8D-18, -2.9D-18, -3.5D-18, r^2= 3.5D-01 28422 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28423 ----- ------------ --------------- ----- ------------ --------------- 28424 5 0.706381 1 Ne py 4 -0.385944 1 Ne px 28425 8 0.285383 1 Ne py 7 -0.155924 1 Ne px 28426 28427 Vector 4 Occ=2.000000D+00 E=-4.901582D-01 28428 MO Center= 6.7D-18, 3.5D-17, 6.8D-17, r^2= 3.5D-01 28429 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28430 ----- ------------ --------------- ----- ------------ --------------- 28431 6 0.801544 1 Ne pz 9 0.323830 1 Ne pz 28432 28433 Vector 5 Occ=2.000000D+00 E=-4.901582D-01 28434 MO Center= -4.4D-17, -3.4D-17, 6.2D-17, r^2= 3.5D-01 28435 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28436 ----- ------------ --------------- ----- ------------ --------------- 28437 4 0.708328 1 Ne px 5 0.380418 1 Ne py 28438 7 0.286170 1 Ne px 8 0.153692 1 Ne py 28439 28440 Vector 6 Occ=0.000000D+00 E= 7.934275D-01 28441 MO Center= 2.5D-16, 1.4D-16, 2.0D-16, r^2= 1.1D+00 28442 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28443 ----- ------------ --------------- ----- ------------ --------------- 28444 7 0.708109 1 Ne px 9 0.616838 1 Ne pz 28445 8 0.527616 1 Ne py 4 -0.515444 1 Ne px 28446 6 -0.449006 1 Ne pz 5 -0.384060 1 Ne py 28447 28448 Vector 7 Occ=0.000000D+00 E= 7.934275D-01 28449 MO Center= -6.5D-17, 8.7D-16, -6.6D-16, r^2= 1.1D+00 28450 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28451 ----- ------------ --------------- ----- ------------ --------------- 28452 8 0.854921 1 Ne py 9 -0.651598 1 Ne pz 28453 5 -0.622311 1 Ne py 6 0.474309 1 Ne pz 28454 28455 Vector 8 Occ=0.000000D+00 E= 7.934275D-01 28456 MO Center= 6.4D-16, -3.1D-16, -4.8D-16, r^2= 1.1D+00 28457 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28458 ----- ------------ --------------- ----- ------------ --------------- 28459 7 0.808735 1 Ne px 9 -0.596001 1 Ne pz 28460 4 -0.588691 1 Ne px 6 0.433839 1 Ne pz 28461 8 -0.388609 1 Ne py 5 0.282875 1 Ne py 28462 28463 Vector 9 Occ=0.000000D+00 E= 1.058326D+00 28464 MO Center= -7.7D-16, -7.0D-16, 8.0D-16, r^2= 9.2D-01 28465 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28466 ----- ------------ --------------- ----- ------------ --------------- 28467 3 2.609406 1 Ne s 2 -1.478313 1 Ne s 28468 10 -0.538516 1 Ne dxx 13 -0.538516 1 Ne dyy 28469 15 -0.538516 1 Ne dzz 28470 28471 Vector 10 Occ=0.000000D+00 E= 2.583319D+00 28472 MO Center= 2.5D-19, 6.7D-17, 1.1D-17, r^2= 4.1D-01 28473 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28474 ----- ------------ --------------- ----- ------------ --------------- 28475 14 1.619558 1 Ne dyz 11 0.494715 1 Ne dxy 28476 10 -0.186086 1 Ne dxx 12 0.156414 1 Ne dxz 28477 28478 Vector 11 Occ=0.000000D+00 E= 2.583319D+00 28479 MO Center= -9.9D-17, 4.7D-17, 2.2D-17, r^2= 4.1D-01 28480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28481 ----- ------------ --------------- ----- ------------ --------------- 28482 10 0.820966 1 Ne dxx 13 -0.739177 1 Ne dyy 28483 12 -0.606823 1 Ne dxz 11 0.325639 1 Ne dxy 28484 14 0.267602 1 Ne dyz 28485 28486 Vector 12 Occ=0.000000D+00 E= 2.583319D+00 28487 MO Center= -1.2D-17, -8.7D-17, 6.2D-17, r^2= 4.1D-01 28488 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28489 ----- ------------ --------------- ----- ------------ --------------- 28490 11 1.450320 1 Ne dxy 12 -0.666323 1 Ne dxz 28491 14 -0.472080 1 Ne dyz 10 -0.246513 1 Ne dxx 28492 13 0.232138 1 Ne dyy 28493 28494 Vector 13 Occ=0.000000D+00 E= 2.583319D+00 28495 MO Center= -1.6D-16, -1.3D-17, -6.0D-17, r^2= 4.1D-01 28496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28497 ----- ------------ --------------- ----- ------------ --------------- 28498 12 1.470310 1 Ne dxz 11 0.738525 1 Ne dxy 28499 14 -0.277730 1 Ne dyz 10 0.235876 1 Ne dxx 28500 13 -0.228304 1 Ne dyy 28501 28502 Vector 14 Occ=0.000000D+00 E= 2.583319D+00 28503 MO Center= 2.4D-17, 1.2D-16, 1.9D-19, r^2= 4.1D-01 28504 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28505 ----- ------------ --------------- ----- ------------ --------------- 28506 15 0.994608 1 Ne dzz 13 -0.576302 1 Ne dyy 28507 10 -0.418307 1 Ne dxx 28508 28509 Vector 15 Occ=0.000000D+00 E= 4.743486D+00 28510 MO Center= 2.2D-18, -7.7D-18, -6.9D-18, r^2= 5.6D-01 28511 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28512 ----- ------------ --------------- ----- ------------ --------------- 28513 3 2.665896 1 Ne s 10 -1.419351 1 Ne dxx 28514 13 -1.419351 1 Ne dyy 15 -1.419351 1 Ne dzz 28515 1 -0.440073 1 Ne s 2 0.385207 1 Ne s 28516 28517 ----------------------- 28518 Performance information 28519 ----------------------- 28520 28521 Timer overhead = 4.00D-07 seconds/call 28522 28523 Nr. of calls CPU time (s) Wall time (s) GFlops 28524 --------------- ------------------- ------------------------------ ------------------- 28525Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 28526dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.29E-4 2.30E-4 2.30E-4 4.60E-5 0.0 0.0 0.0 28527dft: gues 1 1 1 2.10E-2 2.22E-2 2.30E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 28528dft: xc 5 5 5 6.10E-2 6.57E-2 6.80E-2 6.89E-2 6.89E-2 6.89E-2 1.38E-2 0.0 0.0 0.0 28529dft:xcrho 30 42 50 5.00E-3 6.75E-3 9.00E-3 4.92E-3 5.02E-3 5.21E-3 1.04E-4 0.0 0.0 0.0 28530dft:tabcd 30 42 50 4.00E-3 6.25E-3 8.00E-3 6.39E-3 6.68E-3 7.17E-3 1.43E-4 0.0 0.0 0.0 28531dft:ebf 30 42 50 4.00E-3 6.00E-3 7.00E-3 5.94E-3 6.29E-3 6.72E-3 1.34E-4 0.0 0.0 0.0 28532dft:excf 30 42 50 1.20E-2 1.42E-2 1.50E-2 1.53E-2 1.57E-2 1.63E-2 3.27E-4 0.0 0.0 0.0 28533dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.91E-4 2.92E-4 2.94E-4 4.90E-5 0.0 0.0 0.0 28534dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.77E-5 4.03E-5 8.06E-6 0.0 0.0 0.0 28535dft:bld12 5 5 5 0.0 0.0 0.0 4.69E-4 4.70E-4 4.70E-4 9.40E-5 0.0 0.0 0.0 28536dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.68E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 28537dft:fockb 5 5 5 6.20E-2 6.67E-2 6.90E-2 6.93E-2 6.93E-2 6.93E-2 1.39E-2 0.0 0.0 0.0 28538dft:dgemm 41 41 41 0.0 0.0 0.0 9.82E-4 1.02E-3 1.04E-3 2.52E-5 0.0 0.0 0.0 28539dft:scfen 1 1 1 9.99E-4 1.50E-3 2.00E-3 2.44E-3 2.44E-3 2.44E-3 2.44E-3 0.0 0.0 0.0 28540dft:scf 1 1 1 9.20E-2 9.52E-2 9.90E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 28541dft:total 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 28542 28543 The average no. of pstat calls per process was 2.49D+02 28544 with a timing overhead of 9.96D-05s 28545 28546 28547 Task times cpu: 0.1s wall: 0.1s 28548 28549 28550 NWChem Input Module 28551 ------------------- 28552 28553 28554 28555 NWChem DFT Module 28556 ----------------- 28557 28558 28559 28560 28561 Summary of "ao basis" -> "ao basis" (cartesian) 28562 ------------------------------------------------------------------------------ 28563 Tag Description Shells Functions and Types 28564 ---------------- ------------------------------ ------ --------------------- 28565 Ne user specified 6 15 3s2p1d 28566 28567 28568 Caching 1-el integrals 28569 28570 General Information 28571 ------------------- 28572 SCF calculation type: DFT 28573 Wavefunction type: closed shell. 28574 No. of atoms : 1 28575 No. of electrons : 10 28576 Alpha electrons : 5 28577 Beta electrons : 5 28578 Charge : 0 28579 Spin multiplicity: 1 28580 Use of symmetry is: off; symmetry adaption is: off 28581 Maximum number of iterations: 30 28582 AO basis - number of functions: 15 28583 number of shells: 6 28584 Convergence on energy requested: 1.00D-06 28585 Convergence on density requested: 1.00D-05 28586 Convergence on gradient requested: 5.00D-04 28587 28588 XC Information 28589 -------------- 28590 Slater Exchange Functional 1.000 local 28591 VWN V Correlation Functional 1.000 local 28592 28593 Grid Information 28594 ---------------- 28595 Grid used for XC integration: medium 28596 Radial quadrature: Mura-Knowles 28597 Angular quadrature: Lebedev. 28598 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 28599 --- ---------- --------- --------- --------- 28600 Ne 0.50 49 3.0 434 28601 Grid pruning is: on 28602 Number of quadrature shells: 49 28603 Spatial weights used: Erf1 28604 28605 Convergence Information 28606 ----------------------- 28607 Convergence aids based upon iterative change in 28608 total energy or number of iterations. 28609 Levelshifting, if invoked, occurs when the 28610 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 28611 DIIS, if invoked, will attempt to extrapolate 28612 using up to (NFOCK): 10 stored Fock matrices. 28613 28614 Damping( 0%) Levelshifting(0.5) DIIS 28615 --------------- ------------------- --------------- 28616 dE on: start ASAP start 28617 dE off: 2 iters 30 iters 30 iters 28618 28619 28620 Screening Tolerance Information 28621 ------------------------------- 28622 Density screening/tol_rho: 1.00D-10 28623 AO Gaussian exp screening on grid/accAOfunc: 14 28624 CD Gaussian exp screening on grid/accCDfunc: 20 28625 XC Gaussian exp screening on grid/accXCfunc: 20 28626 Schwarz screening/accCoul: 1.00D-08 28627 28628 ================================== 28629 === Current Density Functional === 28630 ================================== 28631 28632 1.00000000 HCTH120 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) 28633 28634 Superposition of Atomic Density Guess 28635 ------------------------------------- 28636 28637 Sum of atomic energies: -128.50462544 28638 28639 Non-variational initial energy 28640 ------------------------------ 28641 28642 Total energy = -128.504625 28643 1-e energy = -182.542959 28644 2-e energy = 54.038334 28645 HOMO = -0.852610 28646 LUMO = 1.078259 28647 28648 Time after variat. SCF: 10.2 28649 Time prior to 1st pass: 10.2 28650 28651 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 28652 Record size in doubles = 12289 No. of grid_pts per rec = 3070 28653 Max. records in memory = 3 Max. recs in file = 253312716 28654 28655 28656 Memory utilization after 1st SCF pass: 28657 Heap Space remaining (MW): 13.07 13069003 28658 Stack Space remaining (MW): 13.11 13107024 28659 28660 convergence iter energy DeltaE RMS-Dens Diis-err time 28661 ---------------- ----- ----------------- --------- --------- --------- ------ 28662 d= 0,ls=0.0,diis 1 -128.9297262184 -1.29D+02 2.92D-03 7.38D-02 10.2 28663 d= 0,ls=0.0,diis 2 -128.9303565787 -6.30D-04 4.41D-04 8.04D-05 10.2 28664 d= 0,ls=0.0,diis 3 -128.9303544387 2.14D-06 2.50D-04 9.45D-05 10.2 28665 d= 0,ls=0.0,diis 4 -128.9303612738 -6.84D-06 4.66D-06 3.26D-08 10.2 28666 d= 0,ls=0.0,diis 5 -128.9303612762 -2.41D-09 8.75D-09 1.19D-13 10.2 28667 28668 28669 Total DFT energy = -128.930361276193 28670 One electron energy = -182.535138271503 28671 Coulomb energy = 66.088250507650 28672 Exchange-Corr. energy = -12.483473512341 28673 Nuclear repulsion energy = 0.000000000000 28674 28675 Numeric. integr. density = 9.999999392798 28676 28677 Total iterative time = 0.1s 28678 28679 28680 28681 DFT Final Molecular Orbital Analysis 28682 ------------------------------------ 28683 28684 Vector 1 Occ=2.000000D+00 E=-3.046609D+01 28685 MO Center= -2.4D-18, 6.1D-18, -2.9D-18, r^2= 9.5D-03 28686 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28687 ----- ------------ --------------- ----- ------------ --------------- 28688 1 0.999055 1 Ne s 28689 28690 Vector 2 Occ=2.000000D+00 E=-1.343043D+00 28691 MO Center= 8.2D-17, -7.3D-17, -3.3D-17, r^2= 2.7D-01 28692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28693 ----- ------------ --------------- ----- ------------ --------------- 28694 2 0.573243 1 Ne s 3 0.511359 1 Ne s 28695 1 -0.259379 1 Ne s 28696 28697 Vector 3 Occ=2.000000D+00 E=-4.945459D-01 28698 MO Center= -5.5D-17, 6.6D-17, 9.9D-17, r^2= 3.5D-01 28699 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28700 ----- ------------ --------------- ----- ------------ --------------- 28701 6 0.660878 1 Ne pz 5 0.333623 1 Ne py 28702 4 -0.320702 1 Ne px 9 0.267889 1 Ne pz 28703 28704 Vector 4 Occ=2.000000D+00 E=-4.945459D-01 28705 MO Center= -1.7D-17, -4.1D-17, 6.2D-18, r^2= 3.5D-01 28706 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28707 ----- ------------ --------------- ----- ------------ --------------- 28708 5 0.675222 1 Ne py 6 -0.414604 1 Ne pz 28709 8 0.273704 1 Ne py 9 -0.168062 1 Ne pz 28710 4 -0.151959 1 Ne px 28711 28712 Vector 5 Occ=2.000000D+00 E=-4.945459D-01 28713 MO Center= 8.7D-18, 1.5D-18, -2.6D-17, r^2= 3.5D-01 28714 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28715 ----- ------------ --------------- ----- ------------ --------------- 28716 4 0.724549 1 Ne px 7 0.293699 1 Ne px 28717 5 0.289282 1 Ne py 6 0.205565 1 Ne pz 28718 28719 Vector 6 Occ=0.000000D+00 E= 7.826978D-01 28720 MO Center= -3.5D-17, -1.4D-16, 4.9D-17, r^2= 1.1D+00 28721 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28722 ----- ------------ --------------- ----- ------------ --------------- 28723 8 0.986760 1 Ne py 5 -0.719025 1 Ne py 28724 9 -0.332809 1 Ne pz 7 0.274374 1 Ne px 28725 6 0.242508 1 Ne pz 4 -0.199928 1 Ne px 28726 28727 Vector 7 Occ=0.000000D+00 E= 7.826978D-01 28728 MO Center= -5.0D-16, 9.1D-17, -1.5D-16, r^2= 1.1D+00 28729 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28730 ----- ------------ --------------- ----- ------------ --------------- 28731 7 1.031584 1 Ne px 4 -0.751687 1 Ne px 28732 9 0.226445 1 Ne pz 8 -0.210463 1 Ne py 28733 6 -0.165004 1 Ne pz 5 0.153359 1 Ne py 28734 28735 Vector 8 Occ=0.000000D+00 E= 7.826978D-01 28736 MO Center= 8.8D-17, -9.6D-17, -3.3D-16, r^2= 1.1D+00 28737 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28738 ----- ------------ --------------- ----- ------------ --------------- 28739 9 0.998849 1 Ne pz 6 -0.727833 1 Ne pz 28740 8 0.376494 1 Ne py 5 -0.274341 1 Ne py 28741 28742 Vector 9 Occ=0.000000D+00 E= 1.052384D+00 28743 MO Center= 3.8D-16, 3.0D-16, 5.2D-16, r^2= 9.2D-01 28744 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28745 ----- ------------ --------------- ----- ------------ --------------- 28746 3 2.610030 1 Ne s 2 -1.478382 1 Ne s 28747 10 -0.538937 1 Ne dxx 13 -0.538937 1 Ne dyy 28748 15 -0.538937 1 Ne dzz 28749 28750 Vector 10 Occ=0.000000D+00 E= 2.581567D+00 28751 MO Center= 3.3D-17, -8.5D-18, 3.7D-17, r^2= 4.1D-01 28752 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28753 ----- ------------ --------------- ----- ------------ --------------- 28754 13 0.890515 1 Ne dyy 10 -0.746331 1 Ne dxx 28755 14 -0.473445 1 Ne dyz 11 -0.169421 1 Ne dxy 28756 28757 Vector 11 Occ=0.000000D+00 E= 2.581567D+00 28758 MO Center= -8.1D-17, -4.3D-17, 8.6D-17, r^2= 4.1D-01 28759 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28760 ----- ------------ --------------- ----- ------------ --------------- 28761 12 1.334916 1 Ne dxz 11 -0.839420 1 Ne dxy 28762 14 0.711986 1 Ne dyz 28763 28764 Vector 12 Occ=0.000000D+00 E= 2.581567D+00 28765 MO Center= 1.3D-17, -2.0D-18, 9.3D-18, r^2= 4.1D-01 28766 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28767 ----- ------------ --------------- ----- ------------ --------------- 28768 14 1.503684 1 Ne dyz 12 -0.556918 1 Ne dxz 28769 11 0.424646 1 Ne dxy 13 0.269818 1 Ne dyy 28770 10 -0.221578 1 Ne dxx 28771 28772 Vector 13 Occ=0.000000D+00 E= 2.581567D+00 28773 MO Center= 5.6D-17, -1.7D-17, -1.3D-16, r^2= 4.1D-01 28774 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28775 ----- ------------ --------------- ----- ------------ --------------- 28776 11 1.069933 1 Ne dxy 15 -0.681208 1 Ne dzz 28777 12 0.664342 1 Ne dxz 10 0.402091 1 Ne dxx 28778 13 0.279116 1 Ne dyy 28779 28780 Vector 14 Occ=0.000000D+00 E= 2.581567D+00 28781 MO Center= -4.8D-18, 1.4D-17, 1.3D-17, r^2= 4.1D-01 28782 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28783 ----- ------------ --------------- ----- ------------ --------------- 28784 11 0.970355 1 Ne dxy 15 0.715180 1 Ne dzz 28785 12 0.678954 1 Ne dxz 10 -0.481851 1 Ne dxx 28786 13 -0.233329 1 Ne dyy 28787 28788 Vector 15 Occ=0.000000D+00 E= 4.737242D+00 28789 MO Center= 4.5D-17, -1.8D-18, 2.7D-17, r^2= 5.6D-01 28790 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28791 ----- ------------ --------------- ----- ------------ --------------- 28792 3 2.664942 1 Ne s 10 -1.419194 1 Ne dxx 28793 13 -1.419194 1 Ne dyy 15 -1.419194 1 Ne dzz 28794 1 -0.440073 1 Ne s 2 0.385437 1 Ne s 28795 28796 ----------------------- 28797 Performance information 28798 ----------------------- 28799 28800 Timer overhead = 3.00D-07 seconds/call 28801 28802 Nr. of calls CPU time (s) Wall time (s) GFlops 28803 --------------- ------------------- ------------------------------ ------------------- 28804Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 28805dft: 1-e 5 5 5 0.0 0.0 0.0 2.20E-4 2.21E-4 2.22E-4 4.45E-5 0.0 0.0 0.0 28806dft: gues 1 1 1 2.20E-2 2.25E-2 2.30E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 28807dft: xc 5 5 5 6.50E-2 6.72E-2 6.90E-2 6.85E-2 6.85E-2 6.85E-2 1.37E-2 0.0 0.0 0.0 28808dft:xcrho 30 42 50 3.00E-3 4.25E-3 7.00E-3 4.91E-3 5.00E-3 5.20E-3 1.04E-4 0.0 0.0 0.0 28809dft:tabcd 30 42 50 5.00E-3 5.75E-3 6.00E-3 6.27E-3 6.39E-3 6.65E-3 1.33E-4 0.0 0.0 0.0 28810dft:ebf 30 42 50 6.00E-3 7.25E-3 9.00E-3 5.96E-3 6.31E-3 7.10E-3 1.42E-4 0.0 0.0 0.0 28811dft:excf 30 42 50 1.50E-2 1.62E-2 1.80E-2 1.53E-2 1.57E-2 1.62E-2 3.25E-4 0.0 0.0 0.0 28812dft:diag 6 6 6 0.0 0.0 0.0 2.90E-4 2.90E-4 2.91E-4 4.85E-5 0.0 0.0 0.0 28813dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.63E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 28814dft:bld12 5 5 5 0.0 0.0 0.0 4.66E-4 4.67E-4 4.67E-4 9.34E-5 0.0 0.0 0.0 28815dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.67E-3 1.68E-3 1.68E-3 3.35E-4 0.0 0.0 0.0 28816dft:fockb 5 5 5 6.50E-2 6.72E-2 6.90E-2 6.89E-2 6.89E-2 6.89E-2 1.38E-2 0.0 0.0 0.0 28817dft:dgemm 41 41 41 0.0 5.00E-4 1.00E-3 9.89E-4 1.02E-3 1.04E-3 2.53E-5 0.0 0.0 0.0 28818dft:scfen 1 1 1 2.00E-3 2.00E-3 2.00E-3 2.48E-3 2.48E-3 2.48E-3 2.48E-3 0.0 0.0 0.0 28819dft:scf 1 1 1 9.20E-2 9.52E-2 9.80E-2 9.93E-2 9.93E-2 9.93E-2 9.93E-2 0.0 0.0 0.0 28820dft:total 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 28821 28822 The average no. of pstat calls per process was 2.49D+02 28823 with a timing overhead of 7.47D-05s 28824 28825 28826 Task times cpu: 0.1s wall: 0.1s 28827 28828 28829 NWChem Input Module 28830 ------------------- 28831 28832 28833 28834 NWChem DFT Module 28835 ----------------- 28836 28837 28838 28839 28840 Summary of "ao basis" -> "ao basis" (cartesian) 28841 ------------------------------------------------------------------------------ 28842 Tag Description Shells Functions and Types 28843 ---------------- ------------------------------ ------ --------------------- 28844 Ne user specified 6 15 3s2p1d 28845 28846 28847 Caching 1-el integrals 28848 28849 General Information 28850 ------------------- 28851 SCF calculation type: DFT 28852 Wavefunction type: closed shell. 28853 No. of atoms : 1 28854 No. of electrons : 10 28855 Alpha electrons : 5 28856 Beta electrons : 5 28857 Charge : 0 28858 Spin multiplicity: 1 28859 Use of symmetry is: off; symmetry adaption is: off 28860 Maximum number of iterations: 30 28861 AO basis - number of functions: 15 28862 number of shells: 6 28863 Convergence on energy requested: 1.00D-06 28864 Convergence on density requested: 1.00D-05 28865 Convergence on gradient requested: 5.00D-04 28866 28867 XC Information 28868 -------------- 28869 Slater Exchange Functional 1.000 local 28870 VWN V Correlation Functional 1.000 local 28871 28872 Grid Information 28873 ---------------- 28874 Grid used for XC integration: medium 28875 Radial quadrature: Mura-Knowles 28876 Angular quadrature: Lebedev. 28877 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 28878 --- ---------- --------- --------- --------- 28879 Ne 0.50 49 3.0 434 28880 Grid pruning is: on 28881 Number of quadrature shells: 49 28882 Spatial weights used: Erf1 28883 28884 Convergence Information 28885 ----------------------- 28886 Convergence aids based upon iterative change in 28887 total energy or number of iterations. 28888 Levelshifting, if invoked, occurs when the 28889 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 28890 DIIS, if invoked, will attempt to extrapolate 28891 using up to (NFOCK): 10 stored Fock matrices. 28892 28893 Damping( 0%) Levelshifting(0.5) DIIS 28894 --------------- ------------------- --------------- 28895 dE on: start ASAP start 28896 dE off: 2 iters 30 iters 30 iters 28897 28898 28899 Screening Tolerance Information 28900 ------------------------------- 28901 Density screening/tol_rho: 1.00D-10 28902 AO Gaussian exp screening on grid/accAOfunc: 14 28903 CD Gaussian exp screening on grid/accCDfunc: 20 28904 XC Gaussian exp screening on grid/accXCfunc: 20 28905 Schwarz screening/accCoul: 1.00D-08 28906 28907 ================================== 28908 === Current Density Functional === 28909 ================================== 28910 28911 1.00000000 HCTH147 (AD Boese, NL Doltsinis, NC Handy, M Sprik, J.Chem.Phys. 112, 1670 (2000) doi:10.1063/1.480732) 28912 28913 Superposition of Atomic Density Guess 28914 ------------------------------------- 28915 28916 Sum of atomic energies: -128.50462544 28917 28918 Non-variational initial energy 28919 ------------------------------ 28920 28921 Total energy = -128.504625 28922 1-e energy = -182.542959 28923 2-e energy = 54.038334 28924 HOMO = -0.852610 28925 LUMO = 1.078259 28926 28927 Time after variat. SCF: 10.3 28928 Time prior to 1st pass: 10.3 28929 28930 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 28931 Record size in doubles = 12289 No. of grid_pts per rec = 3070 28932 Max. records in memory = 3 Max. recs in file = 253312716 28933 28934 28935 Memory utilization after 1st SCF pass: 28936 Heap Space remaining (MW): 13.07 13069003 28937 Stack Space remaining (MW): 13.11 13107024 28938 28939 convergence iter energy DeltaE RMS-Dens Diis-err time 28940 ---------------- ----- ----------------- --------- --------- --------- ------ 28941 d= 0,ls=0.0,diis 1 -128.9183879272 -1.29D+02 2.87D-03 7.63D-02 10.3 28942 d= 0,ls=0.0,diis 2 -128.9190322181 -6.44D-04 4.38D-04 8.15D-05 10.3 28943 d= 0,ls=0.0,diis 3 -128.9190302035 2.01D-06 2.48D-04 9.25D-05 10.3 28944 d= 0,ls=0.0,diis 4 -128.9190368983 -6.69D-06 4.61D-06 3.20D-08 10.3 28945 d= 0,ls=0.0,diis 5 -128.9190369007 -2.36D-09 8.13D-09 1.03D-13 10.3 28946 28947 28948 Total DFT energy = -128.919036900675 28949 One electron energy = -182.535149711615 28950 Coulomb energy = 66.088057190521 28951 Exchange-Corr. energy = -12.471944379580 28952 Nuclear repulsion energy = 0.000000000000 28953 28954 Numeric. integr. density = 9.999999393247 28955 28956 Total iterative time = 0.1s 28957 28958 28959 28960 DFT Final Molecular Orbital Analysis 28961 ------------------------------------ 28962 28963 Vector 1 Occ=2.000000D+00 E=-3.045818D+01 28964 MO Center= -3.2D-18, -6.8D-18, 2.1D-18, r^2= 9.5D-03 28965 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28966 ----- ------------ --------------- ----- ------------ --------------- 28967 1 0.999022 1 Ne s 28968 28969 Vector 2 Occ=2.000000D+00 E=-1.343103D+00 28970 MO Center= 5.9D-17, 2.9D-17, 3.5D-17, r^2= 2.7D-01 28971 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28972 ----- ------------ --------------- ----- ------------ --------------- 28973 2 0.572841 1 Ne s 3 0.511120 1 Ne s 28974 1 -0.259298 1 Ne s 28975 28976 Vector 3 Occ=2.000000D+00 E=-4.945686D-01 28977 MO Center= -1.7D-17, -2.0D-17, 3.2D-17, r^2= 3.5D-01 28978 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28979 ----- ------------ --------------- ----- ------------ --------------- 28980 5 0.693217 1 Ne py 4 0.412653 1 Ne px 28981 8 0.280864 1 Ne py 7 0.167190 1 Ne px 28982 28983 Vector 4 Occ=2.000000D+00 E=-4.945686D-01 28984 MO Center= 8.5D-18, 3.0D-18, 1.2D-17, r^2= 3.5D-01 28985 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28986 ----- ------------ --------------- ----- ------------ --------------- 28987 4 0.576281 1 Ne px 6 0.455974 1 Ne pz 28988 5 -0.333231 1 Ne py 7 0.233486 1 Ne px 28989 9 0.184742 1 Ne pz 28990 28991 Vector 5 Occ=2.000000D+00 E=-4.945686D-01 28992 MO Center= 1.8D-17, 6.3D-17, 3.6D-17, r^2= 3.5D-01 28993 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 28994 ----- ------------ --------------- ----- ------------ --------------- 28995 6 0.665523 1 Ne pz 4 -0.385581 1 Ne px 28996 9 0.269643 1 Ne pz 5 0.243848 1 Ne py 28997 7 -0.156222 1 Ne px 28998 28999 Vector 6 Occ=0.000000D+00 E= 7.852102D-01 29000 MO Center= 1.7D-16, 6.7D-16, 4.8D-16, r^2= 1.1D+00 29001 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29002 ----- ------------ --------------- ----- ------------ --------------- 29003 8 0.874349 1 Ne py 5 -0.637018 1 Ne py 29004 9 0.601287 1 Ne pz 6 -0.438076 1 Ne pz 29005 7 0.183807 1 Ne px 29006 29007 Vector 7 Occ=0.000000D+00 E= 7.852102D-01 29008 MO Center= 2.0D-16, -6.5D-18, 1.5D-17, r^2= 1.1D+00 29009 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29010 ----- ------------ --------------- ----- ------------ --------------- 29011 7 1.025635 1 Ne px 4 -0.747240 1 Ne px 29012 8 -0.302932 1 Ne py 5 0.220705 1 Ne py 29013 29014 Vector 8 Occ=0.000000D+00 E= 7.852102D-01 29015 MO Center= -2.3D-16, -4.3D-16, 6.5D-16, r^2= 1.1D+00 29016 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29017 ----- ------------ --------------- ----- ------------ --------------- 29018 9 0.884391 1 Ne pz 6 -0.644335 1 Ne pz 29019 8 -0.550966 1 Ne py 5 0.401414 1 Ne py 29020 7 -0.272224 1 Ne px 4 0.198332 1 Ne px 29021 29022 Vector 9 Occ=0.000000D+00 E= 1.053344D+00 29023 MO Center= -1.9D-16, -1.9D-16, -1.1D-15, r^2= 9.2D-01 29024 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29025 ----- ------------ --------------- ----- ------------ --------------- 29026 3 2.608876 1 Ne s 2 -1.478647 1 Ne s 29027 10 -0.538377 1 Ne dxx 13 -0.538377 1 Ne dyy 29028 15 -0.538377 1 Ne dzz 29029 29030 Vector 10 Occ=0.000000D+00 E= 2.579955D+00 29031 MO Center= -1.0D-17, -8.5D-17, 2.1D-16, r^2= 4.1D-01 29032 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29033 ----- ------------ --------------- ----- ------------ --------------- 29034 14 1.146350 1 Ne dyz 11 0.785603 1 Ne dxy 29035 12 -0.785473 1 Ne dxz 13 -0.387846 1 Ne dyy 29036 10 0.204735 1 Ne dxx 15 0.183111 1 Ne dzz 29037 29038 Vector 11 Occ=0.000000D+00 E= 2.579955D+00 29039 MO Center= -1.1D-18, 2.9D-17, 1.3D-17, r^2= 4.1D-01 29040 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29041 ----- ------------ --------------- ----- ------------ --------------- 29042 10 0.832722 1 Ne dxx 13 -0.758447 1 Ne dyy 29043 12 0.465100 1 Ne dxz 11 -0.460424 1 Ne dxy 29044 14 -0.152712 1 Ne dyz 29045 29046 Vector 12 Occ=0.000000D+00 E= 2.579955D+00 29047 MO Center= -1.9D-17, 3.5D-17, 7.8D-18, r^2= 4.1D-01 29048 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29049 ----- ------------ --------------- ----- ------------ --------------- 29050 11 1.458591 1 Ne dxy 14 -0.801677 1 Ne dyz 29051 12 0.421435 1 Ne dxz 29052 29053 Vector 13 Occ=0.000000D+00 E= 2.579955D+00 29054 MO Center= 2.2D-16, 1.5D-16, -4.9D-17, r^2= 4.1D-01 29055 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29056 ----- ------------ --------------- ----- ------------ --------------- 29057 12 1.386776 1 Ne dxz 14 0.985222 1 Ne dyz 29058 11 0.176562 1 Ne dxy 13 0.152341 1 Ne dyy 29059 29060 Vector 14 Occ=0.000000D+00 E= 2.579955D+00 29061 MO Center= 5.4D-17, 3.8D-18, 1.3D-17, r^2= 4.1D-01 29062 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29063 ----- ------------ --------------- ----- ------------ --------------- 29064 15 0.978532 1 Ne dzz 13 -0.493636 1 Ne dyy 29065 10 -0.484896 1 Ne dxx 12 0.256827 1 Ne dxz 29066 14 -0.221834 1 Ne dyz 29067 29068 Vector 15 Occ=0.000000D+00 E= 4.737823D+00 29069 MO Center= 7.0D-19, -1.6D-17, -2.3D-17, r^2= 5.6D-01 29070 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29071 ----- ------------ --------------- ----- ------------ --------------- 29072 3 2.666118 1 Ne s 10 -1.419406 1 Ne dxx 29073 13 -1.419406 1 Ne dyy 15 -1.419406 1 Ne dzz 29074 1 -0.440192 1 Ne s 2 0.385015 1 Ne s 29075 29076 ----------------------- 29077 Performance information 29078 ----------------------- 29079 29080 Timer overhead = 5.00D-07 seconds/call 29081 29082 Nr. of calls CPU time (s) Wall time (s) GFlops 29083 --------------- ------------------- ------------------------------ ------------------- 29084Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 29085dft: 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 29086dft: gues 1 1 1 1.90E-2 2.15E-2 2.30E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 29087dft: xc 5 5 5 6.60E-2 6.75E-2 6.90E-2 6.94E-2 6.94E-2 6.94E-2 1.39E-2 0.0 0.0 0.0 29088dft:xcrho 35 42 50 2.00E-3 3.25E-3 5.00E-3 4.65E-3 5.00E-3 5.33E-3 1.07E-4 0.0 0.0 0.0 29089dft:tabcd 35 42 50 1.00E-3 6.00E-3 1.10E-2 6.39E-3 6.68E-3 7.40E-3 1.48E-4 0.0 0.0 0.0 29090dft:ebf 35 42 50 6.00E-3 8.25E-3 1.10E-2 5.74E-3 6.29E-3 6.94E-3 1.39E-4 0.0 0.0 0.0 29091dft:excf 35 42 50 1.40E-2 1.65E-2 1.80E-2 1.44E-2 1.57E-2 1.66E-2 3.32E-4 0.0 0.0 0.0 29092dft:diag 6 6 6 0.0 0.0 0.0 2.90E-4 2.91E-4 2.93E-4 4.88E-5 0.0 0.0 0.0 29093dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.73E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 29094dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 4.75E-4 4.76E-4 4.77E-4 9.54E-5 0.0 0.0 0.0 29095dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 1.67E-3 1.67E-3 1.68E-3 3.35E-4 0.0 0.0 0.0 29096dft:fockb 5 5 5 6.60E-2 6.75E-2 6.90E-2 6.98E-2 6.98E-2 6.98E-2 1.40E-2 0.0 0.0 0.0 29097dft:dgemm 41 41 41 0.0 0.0 0.0 9.82E-4 1.02E-3 1.03E-3 2.52E-5 0.0 0.0 0.0 29098dft:scfen 1 1 1 0.0 1.50E-3 2.00E-3 2.51E-3 2.51E-3 2.51E-3 2.51E-3 0.0 0.0 0.0 29099dft:scf 1 1 1 9.30E-2 9.52E-2 9.90E-2 1.00E-1 1.00E-1 1.00E-1 1.00E-1 0.0 0.0 0.0 29100dft:total 1 1 1 0.11 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 29101 29102 The average no. of pstat calls per process was 2.49D+02 29103 with a timing overhead of 1.24D-04s 29104 29105 29106 Task times cpu: 0.1s wall: 0.1s 29107 29108 29109 NWChem Input Module 29110 ------------------- 29111 29112 29113 29114 NWChem DFT Module 29115 ----------------- 29116 29117 29118 29119 29120 Summary of "ao basis" -> "ao basis" (cartesian) 29121 ------------------------------------------------------------------------------ 29122 Tag Description Shells Functions and Types 29123 ---------------- ------------------------------ ------ --------------------- 29124 Ne user specified 6 15 3s2p1d 29125 29126 29127 Caching 1-el integrals 29128 29129 General Information 29130 ------------------- 29131 SCF calculation type: DFT 29132 Wavefunction type: closed shell. 29133 No. of atoms : 1 29134 No. of electrons : 10 29135 Alpha electrons : 5 29136 Beta electrons : 5 29137 Charge : 0 29138 Spin multiplicity: 1 29139 Use of symmetry is: off; symmetry adaption is: off 29140 Maximum number of iterations: 30 29141 AO basis - number of functions: 15 29142 number of shells: 6 29143 Convergence on energy requested: 1.00D-06 29144 Convergence on density requested: 1.00D-05 29145 Convergence on gradient requested: 5.00D-04 29146 29147 XC Information 29148 -------------- 29149 Slater Exchange Functional 1.000 local 29150 VWN V Correlation Functional 1.000 local 29151 29152 Grid Information 29153 ---------------- 29154 Grid used for XC integration: medium 29155 Radial quadrature: Mura-Knowles 29156 Angular quadrature: Lebedev. 29157 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 29158 --- ---------- --------- --------- --------- 29159 Ne 0.50 49 3.0 434 29160 Grid pruning is: on 29161 Number of quadrature shells: 49 29162 Spatial weights used: Erf1 29163 29164 Convergence Information 29165 ----------------------- 29166 Convergence aids based upon iterative change in 29167 total energy or number of iterations. 29168 Levelshifting, if invoked, occurs when the 29169 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 29170 DIIS, if invoked, will attempt to extrapolate 29171 using up to (NFOCK): 10 stored Fock matrices. 29172 29173 Damping( 0%) Levelshifting(0.5) DIIS 29174 --------------- ------------------- --------------- 29175 dE on: start ASAP start 29176 dE off: 2 iters 30 iters 30 iters 29177 29178 29179 Screening Tolerance Information 29180 ------------------------------- 29181 Density screening/tol_rho: 1.00D-10 29182 AO Gaussian exp screening on grid/accAOfunc: 14 29183 CD Gaussian exp screening on grid/accCDfunc: 20 29184 XC Gaussian exp screening on grid/accXCfunc: 20 29185 Schwarz screening/accCoul: 1.00D-08 29186 29187 ================================== 29188 === Current Density Functional === 29189 ================================== 29190 29191 1.00000000 HCTH407 (AD Boese, NC Handy, J.Chem.Phys. 114, 5497 (2001) doi:10.1063/1.1347371) 29192 29193 Superposition of Atomic Density Guess 29194 ------------------------------------- 29195 29196 Sum of atomic energies: -128.50462544 29197 29198 Non-variational initial energy 29199 ------------------------------ 29200 29201 Total energy = -128.504625 29202 1-e energy = -182.542959 29203 2-e energy = 54.038334 29204 HOMO = -0.852610 29205 LUMO = 1.078259 29206 29207 Time after variat. SCF: 10.4 29208 Time prior to 1st pass: 10.4 29209 29210 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 29211 Record size in doubles = 12289 No. of grid_pts per rec = 3070 29212 Max. records in memory = 3 Max. recs in file = 253312716 29213 29214 29215 Memory utilization after 1st SCF pass: 29216 Heap Space remaining (MW): 13.07 13069003 29217 Stack Space remaining (MW): 13.11 13107024 29218 29219 convergence iter energy DeltaE RMS-Dens Diis-err time 29220 ---------------- ----- ----------------- --------- --------- --------- ------ 29221 d= 0,ls=0.0,diis 1 -128.9236457476 -1.29D+02 2.52D-03 8.41D-02 10.4 29222 d= 0,ls=0.0,diis 2 -128.9243318994 -6.86D-04 3.73D-04 4.68D-05 10.4 29223 d= 0,ls=0.0,diis 3 -128.9243304544 1.44D-06 1.98D-04 6.26D-05 10.4 29224 d= 0,ls=0.0,diis 4 -128.9243349905 -4.54D-06 1.80D-06 4.59D-09 10.4 29225 d= 0,ls=0.0,diis 5 -128.9243349909 -3.46D-10 1.25D-08 2.41D-13 10.5 29226 29227 29228 Total DFT energy = -128.924334990867 29229 One electron energy = -182.561695930983 29230 Coulomb energy = 66.118268085916 29231 Exchange-Corr. energy = -12.480907145800 29232 Nuclear repulsion energy = 0.000000000000 29233 29234 Numeric. integr. density = 9.999999396216 29235 29236 Total iterative time = 0.1s 29237 29238 29239 29240 DFT Final Molecular Orbital Analysis 29241 ------------------------------------ 29242 29243 Vector 1 Occ=2.000000D+00 E=-3.045312D+01 29244 MO Center= -3.1D-18, 9.9D-19, -2.9D-19, r^2= 9.5D-03 29245 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29246 ----- ------------ --------------- ----- ------------ --------------- 29247 1 0.998926 1 Ne s 29248 29249 Vector 2 Occ=2.000000D+00 E=-1.343658D+00 29250 MO Center= 3.3D-17, -3.9D-17, -1.1D-17, r^2= 2.7D-01 29251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29252 ----- ------------ --------------- ----- ------------ --------------- 29253 2 0.573460 1 Ne s 3 0.509147 1 Ne s 29254 1 -0.259299 1 Ne s 29255 29256 Vector 3 Occ=2.000000D+00 E=-4.966911D-01 29257 MO Center= -6.4D-18, -5.2D-17, 1.6D-17, r^2= 3.5D-01 29258 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29259 ----- ------------ --------------- ----- ------------ --------------- 29260 6 0.710353 1 Ne pz 4 0.367514 1 Ne px 29261 9 0.286895 1 Ne pz 29262 29263 Vector 4 Occ=2.000000D+00 E=-4.966911D-01 29264 MO Center= -2.8D-17, 4.7D-18, -7.9D-18, r^2= 3.5D-01 29265 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29266 ----- ------------ --------------- ----- ------------ --------------- 29267 4 0.695179 1 Ne px 6 -0.382904 1 Ne pz 29268 7 0.280767 1 Ne px 9 -0.154646 1 Ne pz 29269 29270 Vector 5 Occ=2.000000D+00 E=-4.966911D-01 29271 MO Center= -3.1D-17, 4.4D-17, 3.1D-17, r^2= 3.5D-01 29272 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29273 ----- ------------ --------------- ----- ------------ --------------- 29274 5 0.785850 1 Ne py 8 0.317387 1 Ne py 29275 4 0.183454 1 Ne px 29276 29277 Vector 6 Occ=0.000000D+00 E= 7.811178D-01 29278 MO Center= 2.3D-16, -1.4D-16, 4.5D-17, r^2= 1.1D+00 29279 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29280 ----- ------------ --------------- ----- ------------ --------------- 29281 7 0.996099 1 Ne px 4 -0.725003 1 Ne px 29282 8 -0.409845 1 Ne py 5 0.298303 1 Ne py 29283 29284 Vector 7 Occ=0.000000D+00 E= 7.811178D-01 29285 MO Center= -6.2D-17, -4.1D-17, 3.4D-16, r^2= 1.1D+00 29286 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29287 ----- ------------ --------------- ----- ------------ --------------- 29288 9 1.061685 1 Ne pz 6 -0.772739 1 Ne pz 29289 8 -0.172692 1 Ne py 29290 29291 Vector 8 Occ=0.000000D+00 E= 7.811178D-01 29292 MO Center= 2.9D-16, 6.8D-16, 1.7D-16, r^2= 1.1D+00 29293 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29294 ----- ------------ --------------- ----- ------------ --------------- 29295 8 0.981093 1 Ne py 5 -0.714081 1 Ne py 29296 7 0.405937 1 Ne px 4 -0.295458 1 Ne px 29297 9 0.181689 1 Ne pz 29298 29299 Vector 9 Occ=0.000000D+00 E= 1.055749D+00 29300 MO Center= -4.2D-16, -5.3D-16, -3.6D-16, r^2= 9.2D-01 29301 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29302 ----- ------------ --------------- ----- ------------ --------------- 29303 3 2.610033 1 Ne s 2 -1.478236 1 Ne s 29304 10 -0.538858 1 Ne dxx 13 -0.538858 1 Ne dyy 29305 15 -0.538858 1 Ne dzz 29306 29307 Vector 10 Occ=0.000000D+00 E= 2.579065D+00 29308 MO Center= -3.1D-17, -1.7D-16, -5.4D-17, r^2= 4.1D-01 29309 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29310 ----- ------------ --------------- ----- ------------ --------------- 29311 14 1.666475 1 Ne dyz 11 0.425711 1 Ne dxy 29312 29313 Vector 11 Occ=0.000000D+00 E= 2.579065D+00 29314 MO Center= 3.4D-18, 1.3D-16, -2.7D-16, r^2= 4.1D-01 29315 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29316 ----- ------------ --------------- ----- ------------ --------------- 29317 12 1.577493 1 Ne dxz 11 -0.697629 1 Ne dxy 29318 29319 Vector 12 Occ=0.000000D+00 E= 2.579065D+00 29320 MO Center= -8.9D-17, 2.6D-17, 4.4D-17, r^2= 4.1D-01 29321 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29322 ----- ------------ --------------- ----- ------------ --------------- 29323 11 1.491143 1 Ne dxy 12 0.704399 1 Ne dxz 29324 14 -0.350441 1 Ne dyz 10 -0.204113 1 Ne dxx 29325 13 0.192223 1 Ne dyy 29326 29327 Vector 13 Occ=0.000000D+00 E= 2.579065D+00 29328 MO Center= 2.0D-16, -9.0D-17, -3.0D-17, r^2= 4.1D-01 29329 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29330 ----- ------------ --------------- ----- ------------ --------------- 29331 10 0.966068 1 Ne dxx 13 -0.579639 1 Ne dyy 29332 15 -0.386429 1 Ne dzz 11 0.319959 1 Ne dxy 29333 14 -0.224454 1 Ne dyz 29334 29335 Vector 14 Occ=0.000000D+00 E= 2.579065D+00 29336 MO Center= 2.1D-17, 2.5D-17, -6.1D-17, r^2= 4.1D-01 29337 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29338 ----- ------------ --------------- ----- ------------ --------------- 29339 15 0.920907 1 Ne dzz 13 -0.783269 1 Ne dyy 29340 14 -0.168462 1 Ne dyz 29341 29342 Vector 15 Occ=0.000000D+00 E= 4.736880D+00 29343 MO Center= -1.7D-17, -1.8D-17, 1.6D-17, r^2= 5.6D-01 29344 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29345 ----- ------------ --------------- ----- ------------ --------------- 29346 3 2.665363 1 Ne s 10 -1.419221 1 Ne dxx 29347 13 -1.419221 1 Ne dyy 15 -1.419221 1 Ne dzz 29348 1 -0.440414 1 Ne s 2 0.385669 1 Ne s 29349 29350 ----------------------- 29351 Performance information 29352 ----------------------- 29353 29354 Timer overhead = 5.00D-07 seconds/call 29355 29356 Nr. of calls CPU time (s) Wall time (s) GFlops 29357 --------------- ------------------- ------------------------------ ------------------- 29358Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 29359dft: 1-e 5 5 5 0.0 7.50E-4 1.00E-3 2.21E-4 2.23E-4 2.29E-4 4.58E-5 0.0 0.0 0.0 29360dft: gues 1 1 1 2.00E-2 2.17E-2 2.30E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 29361dft: xc 5 5 5 6.40E-2 6.52E-2 6.70E-2 6.80E-2 6.80E-2 6.80E-2 1.36E-2 0.0 0.0 0.0 29362dft:xcrho 30 42 50 0.0 3.75E-3 5.00E-3 4.90E-3 5.00E-3 5.19E-3 1.04E-4 0.0 0.0 0.0 29363dft:tabcd 30 42 50 3.00E-3 5.00E-3 7.00E-3 6.26E-3 6.39E-3 6.66E-3 1.33E-4 0.0 0.0 0.0 29364dft:ebf 30 42 50 6.00E-3 7.25E-3 1.10E-2 5.95E-3 6.31E-3 6.74E-3 1.35E-4 0.0 0.0 0.0 29365dft:excf 30 42 50 1.20E-2 1.57E-2 2.10E-2 1.53E-2 1.57E-2 1.63E-2 3.26E-4 0.0 0.0 0.0 29366dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.94E-4 2.95E-4 2.99E-4 4.98E-5 0.0 0.0 0.0 29367dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.67E-5 3.86E-5 7.72E-6 0.0 0.0 0.0 29368dft:bld12 5 5 5 0.0 0.0 0.0 4.65E-4 4.65E-4 4.65E-4 9.31E-5 0.0 0.0 0.0 29369dft:diis 5 5 5 2.00E-3 2.25E-3 3.00E-3 1.68E-3 1.69E-3 1.69E-3 3.37E-4 0.0 0.0 0.0 29370dft:fockb 5 5 5 6.50E-2 6.60E-2 6.70E-2 6.84E-2 6.84E-2 6.84E-2 1.37E-2 0.0 0.0 0.0 29371dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.00E-3 1.03E-3 1.05E-3 2.56E-5 0.0 0.0 0.0 29372dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 2.43E-3 2.43E-3 2.43E-3 2.43E-3 0.0 0.0 0.0 29373dft:scf 1 1 1 9.10E-2 9.40E-2 9.80E-2 9.89E-2 9.89E-2 9.89E-2 9.89E-2 0.0 0.0 0.0 29374dft:total 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 29375 29376 The average no. of pstat calls per process was 2.49D+02 29377 with a timing overhead of 1.24D-04s 29378 29379 29380 Task times cpu: 0.1s wall: 0.1s 29381 29382 29383 NWChem Input Module 29384 ------------------- 29385 29386 29387 29388 NWChem DFT Module 29389 ----------------- 29390 29391 29392 29393 29394 Summary of "ao basis" -> "ao basis" (cartesian) 29395 ------------------------------------------------------------------------------ 29396 Tag Description Shells Functions and Types 29397 ---------------- ------------------------------ ------ --------------------- 29398 Ne user specified 6 15 3s2p1d 29399 29400 29401 Caching 1-el integrals 29402 29403 General Information 29404 ------------------- 29405 SCF calculation type: DFT 29406 Wavefunction type: closed shell. 29407 No. of atoms : 1 29408 No. of electrons : 10 29409 Alpha electrons : 5 29410 Beta electrons : 5 29411 Charge : 0 29412 Spin multiplicity: 1 29413 Use of symmetry is: off; symmetry adaption is: off 29414 Maximum number of iterations: 30 29415 AO basis - number of functions: 15 29416 number of shells: 6 29417 Convergence on energy requested: 1.00D-06 29418 Convergence on density requested: 1.00D-05 29419 Convergence on gradient requested: 5.00D-04 29420 29421 XC Information 29422 -------------- 29423 Slater Exchange Functional 1.000 local 29424 VWN V Correlation Functional 1.000 local 29425 29426 Grid Information 29427 ---------------- 29428 Grid used for XC integration: medium 29429 Radial quadrature: Mura-Knowles 29430 Angular quadrature: Lebedev. 29431 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 29432 --- ---------- --------- --------- --------- 29433 Ne 0.50 49 3.0 434 29434 Grid pruning is: on 29435 Number of quadrature shells: 49 29436 Spatial weights used: Erf1 29437 29438 Convergence Information 29439 ----------------------- 29440 Convergence aids based upon iterative change in 29441 total energy or number of iterations. 29442 Levelshifting, if invoked, occurs when the 29443 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 29444 DIIS, if invoked, will attempt to extrapolate 29445 using up to (NFOCK): 10 stored Fock matrices. 29446 29447 Damping( 0%) Levelshifting(0.5) DIIS 29448 --------------- ------------------- --------------- 29449 dE on: start ASAP start 29450 dE off: 2 iters 30 iters 30 iters 29451 29452 29453 Screening Tolerance Information 29454 ------------------------------- 29455 Density screening/tol_rho: 1.00D-10 29456 AO Gaussian exp screening on grid/accAOfunc: 14 29457 CD Gaussian exp screening on grid/accCDfunc: 20 29458 XC Gaussian exp screening on grid/accXCfunc: 20 29459 Schwarz screening/accCoul: 1.00D-08 29460 29461 ================================== 29462 === Current Density Functional === 29463 ================================== 29464 29465 1.00000000 HCTH407P (AD Boese, A Chandra, JML Martin, D Marx, J.Chem.Phys. 119, 5965 (2003) doi:10.1063/1.1599338) 29466 29467 Superposition of Atomic Density Guess 29468 ------------------------------------- 29469 29470 Sum of atomic energies: -128.50462544 29471 29472 Non-variational initial energy 29473 ------------------------------ 29474 29475 Total energy = -128.504625 29476 1-e energy = -182.542959 29477 2-e energy = 54.038334 29478 HOMO = -0.852610 29479 LUMO = 1.078259 29480 29481 Time after variat. SCF: 10.5 29482 Time prior to 1st pass: 10.5 29483 29484 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 29485 Record size in doubles = 12289 No. of grid_pts per rec = 3070 29486 Max. records in memory = 3 Max. recs in file = 253312716 29487 29488 29489 Memory utilization after 1st SCF pass: 29490 Heap Space remaining (MW): 13.07 13069003 29491 Stack Space remaining (MW): 13.11 13107024 29492 29493 convergence iter energy DeltaE RMS-Dens Diis-err time 29494 ---------------- ----- ----------------- --------- --------- --------- ------ 29495 d= 0,ls=0.0,diis 1 -128.9253781343 -1.29D+02 1.95D-03 7.29D-02 10.5 29496 d= 0,ls=0.0,diis 2 -128.9259492243 -5.71D-04 4.14D-04 5.42D-05 10.5 29497 d= 0,ls=0.0,diis 3 -128.9259473365 1.89D-06 2.21D-04 7.82D-05 10.5 29498 d= 0,ls=0.0,diis 4 -128.9259530146 -5.68D-06 2.37D-06 8.15D-09 10.6 29499 d= 0,ls=0.0,diis 5 -128.9259530152 -6.13D-10 1.10D-08 1.86D-13 10.6 29500 29501 29502 Total DFT energy = -128.925953015170 29503 One electron energy = -182.563317823172 29504 Coulomb energy = 66.120776422478 29505 Exchange-Corr. energy = -12.483411614476 29506 Nuclear repulsion energy = 0.000000000000 29507 29508 Numeric. integr. density = 9.999999394878 29509 29510 Total iterative time = 0.1s 29511 29512 29513 29514 DFT Final Molecular Orbital Analysis 29515 ------------------------------------ 29516 29517 Vector 1 Occ=2.000000D+00 E=-3.045393D+01 29518 MO Center= 2.2D-18, -4.9D-18, -1.1D-18, r^2= 9.5D-03 29519 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29520 ----- ------------ --------------- ----- ------------ --------------- 29521 1 0.999048 1 Ne s 29522 29523 Vector 2 Occ=2.000000D+00 E=-1.344079D+00 29524 MO Center= 2.6D-17, 5.0D-18, 1.0D-17, r^2= 2.7D-01 29525 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29526 ----- ------------ --------------- ----- ------------ --------------- 29527 2 0.575587 1 Ne s 3 0.505752 1 Ne s 29528 1 -0.259211 1 Ne s 29529 29530 Vector 3 Occ=2.000000D+00 E=-4.936330D-01 29531 MO Center= -1.1D-16, 2.0D-17, 7.0D-17, r^2= 3.5D-01 29532 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29533 ----- ------------ --------------- ----- ------------ --------------- 29534 4 0.730519 1 Ne px 6 -0.306849 1 Ne pz 29535 7 0.295469 1 Ne px 5 -0.154111 1 Ne py 29536 29537 Vector 4 Occ=2.000000D+00 E=-4.936330D-01 29538 MO Center= -3.5D-17, -3.9D-17, -5.5D-17, r^2= 3.5D-01 29539 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29540 ----- ------------ --------------- ----- ------------ --------------- 29541 5 0.651415 1 Ne py 6 0.374609 1 Ne pz 29542 4 0.294775 1 Ne px 8 0.263474 1 Ne py 29543 9 0.151516 1 Ne pz 29544 29545 Vector 5 Occ=2.000000D+00 E=-4.936330D-01 29546 MO Center= -3.1D-17, 4.5D-17, -5.3D-17, r^2= 3.5D-01 29547 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29548 ----- ------------ --------------- ----- ------------ --------------- 29549 6 0.645815 1 Ne pz 5 -0.451081 1 Ne py 29550 9 0.261209 1 Ne pz 8 -0.182446 1 Ne py 29551 4 0.176108 1 Ne px 29552 29553 Vector 6 Occ=0.000000D+00 E= 7.834149D-01 29554 MO Center= 1.5D-15, 3.0D-16, 4.8D-16, r^2= 1.1D+00 29555 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29556 ----- ------------ --------------- ----- ------------ --------------- 29557 7 1.004998 1 Ne px 4 -0.731812 1 Ne px 29558 9 0.332332 1 Ne pz 6 -0.241995 1 Ne pz 29559 8 0.199086 1 Ne py 29560 29561 Vector 7 Occ=0.000000D+00 E= 7.834149D-01 29562 MO Center= 2.4D-16, -5.8D-16, -4.7D-16, r^2= 1.1D+00 29563 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29564 ----- ------------ --------------- ----- ------------ --------------- 29565 8 0.759997 1 Ne py 9 0.666930 1 Ne pz 29566 5 -0.553409 1 Ne py 6 -0.485640 1 Ne pz 29567 7 -0.371092 1 Ne px 4 0.270219 1 Ne px 29568 29569 Vector 8 Occ=0.000000D+00 E= 7.834149D-01 29570 MO Center= 9.1D-17, 7.3D-16, -7.9D-16, r^2= 1.1D+00 29571 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29572 ----- ------------ --------------- ----- ------------ --------------- 29573 9 -0.777728 1 Ne pz 8 0.736797 1 Ne py 29574 6 0.566320 1 Ne pz 5 -0.536515 1 Ne py 29575 29576 Vector 9 Occ=0.000000D+00 E= 1.060107D+00 29577 MO Center= -1.7D-15, -5.0D-16, 8.5D-16, r^2= 9.2D-01 29578 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29579 ----- ------------ --------------- ----- ------------ --------------- 29580 3 2.611413 1 Ne s 2 -1.477330 1 Ne s 29581 10 -0.539203 1 Ne dxx 13 -0.539203 1 Ne dyy 29582 15 -0.539203 1 Ne dzz 29583 29584 Vector 10 Occ=0.000000D+00 E= 2.581795D+00 29585 MO Center= -1.4D-16, -1.2D-16, -1.4D-16, r^2= 4.1D-01 29586 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29587 ----- ------------ --------------- ----- ------------ --------------- 29588 14 1.160888 1 Ne dyz 11 0.920670 1 Ne dxy 29589 12 -0.697150 1 Ne dxz 10 -0.310666 1 Ne dxx 29590 13 0.240693 1 Ne dyy 29591 29592 Vector 11 Occ=0.000000D+00 E= 2.581795D+00 29593 MO Center= 5.7D-17, 2.9D-17, -4.9D-17, r^2= 4.1D-01 29594 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29595 ----- ------------ --------------- ----- ------------ --------------- 29596 14 1.172542 1 Ne dyz 12 0.967332 1 Ne dxz 29597 11 -0.820005 1 Ne dxy 29598 29599 Vector 12 Occ=0.000000D+00 E= 2.581795D+00 29600 MO Center= 9.4D-17, 5.7D-17, 5.5D-17, r^2= 4.1D-01 29601 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29602 ----- ------------ --------------- ----- ------------ --------------- 29603 11 1.212354 1 Ne dxy 12 1.161176 1 Ne dxz 29604 10 0.242434 1 Ne dxx 29605 29606 Vector 13 Occ=0.000000D+00 E= 2.581795D+00 29607 MO Center= 7.4D-17, 8.0D-17, -4.2D-17, r^2= 4.1D-01 29608 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29609 ----- ------------ --------------- ----- ------------ --------------- 29610 10 0.855395 1 Ne dxx 13 -0.704322 1 Ne dyy 29611 14 0.519339 1 Ne dyz 12 -0.476328 1 Ne dxz 29612 15 -0.151074 1 Ne dzz 29613 29614 Vector 14 Occ=0.000000D+00 E= 2.581795D+00 29615 MO Center= -3.7D-17, 2.6D-17, 9.6D-18, r^2= 4.1D-01 29616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29617 ----- ------------ --------------- ----- ------------ --------------- 29618 15 0.979809 1 Ne dzz 13 -0.652121 1 Ne dyy 29619 10 -0.327688 1 Ne dxx 29620 29621 Vector 15 Occ=0.000000D+00 E= 4.741126D+00 29622 MO Center= -2.5D-17, -2.2D-17, 4.4D-17, r^2= 5.6D-01 29623 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29624 ----- ------------ --------------- ----- ------------ --------------- 29625 3 2.664658 1 Ne s 10 -1.419087 1 Ne dxx 29626 13 -1.419087 1 Ne dyy 15 -1.419087 1 Ne dzz 29627 1 -0.440198 1 Ne s 2 0.385976 1 Ne s 29628 29629 ----------------------- 29630 Performance information 29631 ----------------------- 29632 29633 Timer overhead = 5.00D-07 seconds/call 29634 29635 Nr. of calls CPU time (s) Wall time (s) GFlops 29636 --------------- ------------------- ------------------------------ ------------------- 29637Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 29638dft: 1-e 5 5 5 0.0 7.50E-4 1.00E-3 2.32E-4 2.34E-4 2.35E-4 4.70E-5 0.0 0.0 0.0 29639dft: gues 1 1 1 2.00E-2 2.25E-2 2.40E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 29640dft: xc 5 5 5 6.50E-2 6.67E-2 6.80E-2 6.89E-2 6.89E-2 6.89E-2 1.38E-2 0.0 0.0 0.0 29641dft:xcrho 30 42 55 3.00E-3 4.50E-3 6.00E-3 4.81E-3 5.01E-3 5.28E-3 9.61E-5 0.0 0.0 0.0 29642dft:tabcd 30 42 55 6.00E-3 7.75E-3 1.10E-2 6.11E-3 6.42E-3 6.85E-3 1.25E-4 0.0 0.0 0.0 29643dft:ebf 30 42 55 7.00E-3 8.50E-3 1.00E-2 5.83E-3 6.36E-3 6.77E-3 1.23E-4 0.0 0.0 0.0 29644dft:excf 30 42 55 1.40E-2 1.45E-2 1.50E-2 1.49E-2 1.57E-2 1.67E-2 3.04E-4 0.0 0.0 0.0 29645dft:diag 6 6 6 0.0 0.0 0.0 2.91E-4 2.92E-4 2.93E-4 4.89E-5 0.0 0.0 0.0 29646dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.57E-5 3.70E-5 7.39E-6 0.0 0.0 0.0 29647dft:bld12 5 5 5 0.0 0.0 0.0 4.71E-4 4.71E-4 4.73E-4 9.46E-5 0.0 0.0 0.0 29648dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 1.68E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 29649dft:fockb 5 5 5 6.50E-2 6.75E-2 6.90E-2 6.93E-2 6.93E-2 6.93E-2 1.39E-2 0.0 0.0 0.0 29650dft:dgemm 41 41 41 0.0 0.0 0.0 9.87E-4 1.03E-3 1.04E-3 2.53E-5 0.0 0.0 0.0 29651dft:scfen 1 1 1 9.99E-4 1.50E-3 2.00E-3 2.44E-3 2.44E-3 2.44E-3 2.44E-3 0.0 0.0 0.0 29652dft:scf 1 1 1 9.10E-2 9.47E-2 9.90E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 29653dft:total 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 29654 29655 The average no. of pstat calls per process was 2.49D+02 29656 with a timing overhead of 1.24D-04s 29657 29658 29659 Task times cpu: 0.1s wall: 0.1s 29660 29661 29662 NWChem Input Module 29663 ------------------- 29664 29665 29666 29667 NWChem DFT Module 29668 ----------------- 29669 29670 29671 29672 29673 Summary of "ao basis" -> "ao basis" (cartesian) 29674 ------------------------------------------------------------------------------ 29675 Tag Description Shells Functions and Types 29676 ---------------- ------------------------------ ------ --------------------- 29677 Ne user specified 6 15 3s2p1d 29678 29679 29680 Caching 1-el integrals 29681 29682 General Information 29683 ------------------- 29684 SCF calculation type: DFT 29685 Wavefunction type: closed shell. 29686 No. of atoms : 1 29687 No. of electrons : 10 29688 Alpha electrons : 5 29689 Beta electrons : 5 29690 Charge : 0 29691 Spin multiplicity: 1 29692 Use of symmetry is: off; symmetry adaption is: off 29693 Maximum number of iterations: 30 29694 AO basis - number of functions: 15 29695 number of shells: 6 29696 Convergence on energy requested: 1.00D-06 29697 Convergence on density requested: 1.00D-05 29698 Convergence on gradient requested: 5.00D-04 29699 29700 XC Information 29701 -------------- 29702 Slater Exchange Functional 1.000 local 29703 VWN V Correlation Functional 1.000 local 29704 29705 Grid Information 29706 ---------------- 29707 Grid used for XC integration: medium 29708 Radial quadrature: Mura-Knowles 29709 Angular quadrature: Lebedev. 29710 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 29711 --- ---------- --------- --------- --------- 29712 Ne 0.50 49 3.0 434 29713 Grid pruning is: on 29714 Number of quadrature shells: 49 29715 Spatial weights used: Erf1 29716 29717 Convergence Information 29718 ----------------------- 29719 Convergence aids based upon iterative change in 29720 total energy or number of iterations. 29721 Levelshifting, if invoked, occurs when the 29722 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 29723 DIIS, if invoked, will attempt to extrapolate 29724 using up to (NFOCK): 10 stored Fock matrices. 29725 29726 Damping( 0%) Levelshifting(0.5) DIIS 29727 --------------- ------------------- --------------- 29728 dE on: start ASAP start 29729 dE off: 2 iters 30 iters 30 iters 29730 29731 29732 Screening Tolerance Information 29733 ------------------------------- 29734 Density screening/tol_rho: 1.00D-10 29735 AO Gaussian exp screening on grid/accAOfunc: 14 29736 CD Gaussian exp screening on grid/accCDfunc: 20 29737 XC Gaussian exp screening on grid/accXCfunc: 20 29738 Schwarz screening/accCoul: 1.00D-08 29739 29740 ================================== 29741 === Current Density Functional === 29742 ================================== 29743 29744 1.00000000 HCTHP14 (G Menconi, PJ Wilson, DJ Tozer, J.Chem.Phys. 114, 3958 (2001) doi:10.1063/1.1342776) 29745 29746 Superposition of Atomic Density Guess 29747 ------------------------------------- 29748 29749 Sum of atomic energies: -128.50462544 29750 29751 Non-variational initial energy 29752 ------------------------------ 29753 29754 Total energy = -128.504625 29755 1-e energy = -182.542959 29756 2-e energy = 54.038334 29757 HOMO = -0.852610 29758 LUMO = 1.078259 29759 29760 Time after variat. SCF: 10.6 29761 Time prior to 1st pass: 10.6 29762 29763 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 29764 Record size in doubles = 12289 No. of grid_pts per rec = 3070 29765 Max. records in memory = 3 Max. recs in file = 253312716 29766 29767 29768 Memory utilization after 1st SCF pass: 29769 Heap Space remaining (MW): 13.07 13069003 29770 Stack Space remaining (MW): 13.11 13107024 29771 29772 convergence iter energy DeltaE RMS-Dens Diis-err time 29773 ---------------- ----- ----------------- --------- --------- --------- ------ 29774 d= 0,ls=0.0,diis 1 -128.9525905693 -1.29D+02 4.82D-03 1.32D-01 10.6 29775 d= 0,ls=0.0,diis 2 -128.9535884335 -9.98D-04 3.09D-03 3.50D-03 10.6 29776 d= 0,ls=0.0,diis 3 -128.9535263021 6.21D-05 1.65D-03 4.24D-03 10.7 29777 d= 0,ls=0.0,diis 4 -128.9538327331 -3.06D-04 5.23D-06 4.25D-08 10.7 29778 d= 0,ls=0.0,diis 5 -128.9538327362 -3.10D-09 1.15D-08 2.40D-13 10.7 29779 29780 29781 Total DFT energy = -128.953832736214 29782 One electron energy = -182.444008022450 29783 Coulomb energy = 65.981491326535 29784 Exchange-Corr. energy = -12.491316040299 29785 Nuclear repulsion energy = 0.000000000000 29786 29787 Numeric. integr. density = 9.999999386007 29788 29789 Total iterative time = 0.1s 29790 29791 29792 29793 DFT Final Molecular Orbital Analysis 29794 ------------------------------------ 29795 29796 Vector 1 Occ=2.000000D+00 E=-3.041591D+01 29797 MO Center= -1.3D-18, -3.2D-18, 5.6D-19, r^2= 9.5D-03 29798 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29799 ----- ------------ --------------- ----- ------------ --------------- 29800 1 0.998502 1 Ne s 29801 29802 Vector 2 Occ=2.000000D+00 E=-1.360242D+00 29803 MO Center= -4.5D-17, -6.7D-17, -3.7D-18, r^2= 2.7D-01 29804 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29805 ----- ------------ --------------- ----- ------------ --------------- 29806 2 0.568433 1 Ne s 3 0.517477 1 Ne s 29807 1 -0.259750 1 Ne s 29808 29809 Vector 3 Occ=2.000000D+00 E=-5.196464D-01 29810 MO Center= -5.5D-17, 8.0D-17, -3.5D-17, r^2= 3.5D-01 29811 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29812 ----- ------------ --------------- ----- ------------ --------------- 29813 4 0.705854 1 Ne px 5 -0.379352 1 Ne py 29814 7 0.288188 1 Ne px 8 -0.154883 1 Ne py 29815 29816 Vector 4 Occ=2.000000D+00 E=-5.196464D-01 29817 MO Center= 9.0D-18, 7.5D-17, 9.8D-17, r^2= 3.5D-01 29818 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29819 ----- ------------ --------------- ----- ------------ --------------- 29820 5 0.574123 1 Ne py 6 0.506561 1 Ne pz 29821 4 0.250100 1 Ne px 8 0.234404 1 Ne py 29822 9 0.206820 1 Ne pz 29823 29824 Vector 5 Occ=2.000000D+00 E=-5.196464D-01 29825 MO Center= 1.8D-17, -4.3D-17, 3.7D-18, r^2= 3.5D-01 29826 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29827 ----- ------------ --------------- ----- ------------ --------------- 29828 6 0.620913 1 Ne pz 5 -0.418624 1 Ne py 29829 4 -0.296635 1 Ne px 9 0.253508 1 Ne pz 29830 8 -0.170917 1 Ne py 29831 29832 Vector 6 Occ=0.000000D+00 E= 7.523889D-01 29833 MO Center= -4.3D-16, -2.2D-16, -8.7D-17, r^2= 1.1D+00 29834 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29835 ----- ------------ --------------- ----- ------------ --------------- 29836 7 0.953781 1 Ne px 4 -0.696559 1 Ne px 29837 8 0.452455 1 Ne py 5 -0.330434 1 Ne py 29838 9 0.210073 1 Ne pz 6 -0.153419 1 Ne pz 29839 29840 Vector 7 Occ=0.000000D+00 E= 7.523889D-01 29841 MO Center= 3.1D-17, -1.6D-16, 3.0D-16, r^2= 1.1D+00 29842 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29843 ----- ------------ --------------- ----- ------------ --------------- 29844 9 1.001376 1 Ne pz 6 -0.731318 1 Ne pz 29845 8 -0.393236 1 Ne py 5 0.287186 1 Ne py 29846 29847 Vector 8 Occ=0.000000D+00 E= 7.523889D-01 29848 MO Center= 4.3D-16, -7.8D-16, -2.5D-16, r^2= 1.1D+00 29849 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29850 ----- ------------ --------------- ----- ------------ --------------- 29851 8 0.893976 1 Ne py 5 -0.652883 1 Ne py 29852 7 -0.497684 1 Ne px 4 0.363466 1 Ne px 29853 9 0.334156 1 Ne pz 6 -0.244039 1 Ne pz 29854 29855 Vector 9 Occ=0.000000D+00 E= 1.019778D+00 29856 MO Center= 3.7D-17, 1.1D-15, 1.4D-17, r^2= 9.2D-01 29857 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29858 ----- ------------ --------------- ----- ------------ --------------- 29859 3 2.614035 1 Ne s 2 -1.479317 1 Ne s 29860 10 -0.541926 1 Ne dxx 13 -0.541926 1 Ne dyy 29861 15 -0.541926 1 Ne dzz 29862 29863 Vector 10 Occ=0.000000D+00 E= 2.558313D+00 29864 MO Center= 5.1D-18, 3.7D-17, -1.6D-16, r^2= 4.1D-01 29865 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29866 ----- ------------ --------------- ----- ------------ --------------- 29867 14 1.424064 1 Ne dyz 12 -0.713270 1 Ne dxz 29868 11 0.367584 1 Ne dxy 10 0.322701 1 Ne dxx 29869 15 -0.224124 1 Ne dzz 29870 29871 Vector 11 Occ=0.000000D+00 E= 2.558313D+00 29872 MO Center= 1.3D-16, 4.6D-17, -2.3D-18, r^2= 4.1D-01 29873 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29874 ----- ------------ --------------- ----- ------------ --------------- 29875 12 1.017173 1 Ne dxz 11 -0.665145 1 Ne dxy 29876 10 0.652894 1 Ne dxx 13 -0.532166 1 Ne dyy 29877 14 0.273584 1 Ne dyz 29878 29879 Vector 12 Occ=0.000000D+00 E= 2.558313D+00 29880 MO Center= 2.7D-18, 2.5D-17, 1.7D-18, r^2= 4.1D-01 29881 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29882 ----- ------------ --------------- ----- ------------ --------------- 29883 11 1.064283 1 Ne dxy 14 -0.646398 1 Ne dyz 29884 15 -0.642291 1 Ne dzz 10 0.542633 1 Ne dxx 29885 29886 Vector 13 Occ=0.000000D+00 E= 2.558313D+00 29887 MO Center= 1.0D-16, 3.3D-17, 3.6D-17, r^2= 4.1D-01 29888 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29889 ----- ------------ --------------- ----- ------------ --------------- 29890 12 1.185125 1 Ne dxz 11 0.808356 1 Ne dxy 29891 14 0.653704 1 Ne dyz 10 -0.409437 1 Ne dxx 29892 13 0.259027 1 Ne dyy 15 0.150410 1 Ne dzz 29893 29894 Vector 14 Occ=0.000000D+00 E= 2.558313D+00 29895 MO Center= -5.5D-17, 1.8D-16, 4.6D-17, r^2= 4.1D-01 29896 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29897 ----- ------------ --------------- ----- ------------ --------------- 29898 11 0.797701 1 Ne dxy 13 -0.793760 1 Ne dyy 29899 15 0.707130 1 Ne dzz 14 -0.228111 1 Ne dyz 29900 12 -0.190932 1 Ne dxz 29901 29902 Vector 15 Occ=0.000000D+00 E= 4.718125D+00 29903 MO Center= -2.4D-17, -7.4D-18, -1.7D-17, r^2= 5.6D-01 29904 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 29905 ----- ------------ --------------- ----- ------------ --------------- 29906 3 2.659835 1 Ne s 10 -1.418060 1 Ne dxx 29907 13 -1.418060 1 Ne dyy 15 -1.418060 1 Ne dzz 29908 1 -0.441107 1 Ne s 2 0.388937 1 Ne s 29909 29910 ----------------------- 29911 Performance information 29912 ----------------------- 29913 29914 Timer overhead = 5.00D-07 seconds/call 29915 29916 Nr. of calls CPU time (s) Wall time (s) GFlops 29917 --------------- ------------------- ------------------------------ ------------------- 29918Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 29919dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.25E-4 2.27E-4 4.53E-5 0.0 0.0 0.0 29920dft: gues 1 1 1 2.10E-2 2.20E-2 2.30E-2 2.36E-2 2.36E-2 2.36E-2 2.36E-2 0.0 0.0 0.0 29921dft: xc 5 5 5 6.20E-2 6.60E-2 6.80E-2 6.88E-2 6.88E-2 6.88E-2 1.38E-2 0.0 0.0 0.0 29922dft:xcrho 30 42 50 2.00E-3 5.50E-3 8.00E-3 4.93E-3 5.02E-3 5.18E-3 1.04E-4 0.0 0.0 0.0 29923dft:tabcd 30 42 50 6.00E-3 6.50E-3 8.00E-3 6.27E-3 6.39E-3 6.66E-3 1.33E-4 0.0 0.0 0.0 29924dft:ebf 30 42 50 4.00E-3 5.50E-3 7.00E-3 6.01E-3 6.34E-3 7.15E-3 1.43E-4 0.0 0.0 0.0 29925dft:excf 30 42 50 1.30E-2 1.50E-2 1.70E-2 1.53E-2 1.57E-2 1.63E-2 3.25E-4 0.0 0.0 0.0 29926dft:diag 6 6 6 2.00E-3 2.00E-3 2.00E-3 3.01E-4 3.01E-4 3.02E-4 5.03E-5 0.0 0.0 0.0 29927dft:vcoul 5 5 5 9.99E-4 1.00E-3 1.00E-3 4.20E-5 4.42E-5 4.58E-5 9.16E-6 0.0 0.0 0.0 29928dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 4.74E-4 4.75E-4 4.75E-4 9.50E-5 0.0 0.0 0.0 29929dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.68E-3 1.69E-3 1.69E-3 3.37E-4 0.0 0.0 0.0 29930dft:fockb 5 5 5 6.30E-2 6.70E-2 6.90E-2 6.92E-2 6.92E-2 6.92E-2 1.38E-2 0.0 0.0 0.0 29931dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 9.98E-4 1.03E-3 1.04E-3 2.55E-5 0.0 0.0 0.0 29932dft:scfen 1 1 1 9.99E-4 2.25E-3 3.00E-3 2.53E-3 2.53E-3 2.53E-3 2.53E-3 0.0 0.0 0.0 29933dft:scf 1 1 1 9.40E-2 9.60E-2 9.80E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 29934dft:total 1 1 1 0.11 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 29935 29936 The average no. of pstat calls per process was 2.49D+02 29937 with a timing overhead of 1.24D-04s 29938 29939 29940 Task times cpu: 0.1s wall: 0.1s 29941 29942 29943 NWChem Input Module 29944 ------------------- 29945 29946 29947 29948 NWChem DFT Module 29949 ----------------- 29950 29951 29952 29953 29954 Summary of "ao basis" -> "ao basis" (cartesian) 29955 ------------------------------------------------------------------------------ 29956 Tag Description Shells Functions and Types 29957 ---------------- ------------------------------ ------ --------------------- 29958 Ne user specified 6 15 3s2p1d 29959 29960 29961 Caching 1-el integrals 29962 29963 General Information 29964 ------------------- 29965 SCF calculation type: DFT 29966 Wavefunction type: closed shell. 29967 No. of atoms : 1 29968 No. of electrons : 10 29969 Alpha electrons : 5 29970 Beta electrons : 5 29971 Charge : 0 29972 Spin multiplicity: 1 29973 Use of symmetry is: off; symmetry adaption is: off 29974 Maximum number of iterations: 30 29975 AO basis - number of functions: 15 29976 number of shells: 6 29977 Convergence on energy requested: 1.00D-06 29978 Convergence on density requested: 1.00D-05 29979 Convergence on gradient requested: 5.00D-04 29980 29981 XC Information 29982 -------------- 29983 Slater Exchange Functional 1.000 local 29984 VWN V Correlation Functional 1.000 local 29985 29986 Grid Information 29987 ---------------- 29988 Grid used for XC integration: medium 29989 Radial quadrature: Mura-Knowles 29990 Angular quadrature: Lebedev. 29991 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 29992 --- ---------- --------- --------- --------- 29993 Ne 0.50 49 3.0 434 29994 Grid pruning is: on 29995 Number of quadrature shells: 49 29996 Spatial weights used: Erf1 29997 29998 Convergence Information 29999 ----------------------- 30000 Convergence aids based upon iterative change in 30001 total energy or number of iterations. 30002 Levelshifting, if invoked, occurs when the 30003 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 30004 DIIS, if invoked, will attempt to extrapolate 30005 using up to (NFOCK): 10 stored Fock matrices. 30006 30007 Damping( 0%) Levelshifting(0.5) DIIS 30008 --------------- ------------------- --------------- 30009 dE on: start ASAP start 30010 dE off: 2 iters 30 iters 30 iters 30011 30012 30013 Screening Tolerance Information 30014 ------------------------------- 30015 Density screening/tol_rho: 1.00D-10 30016 AO Gaussian exp screening on grid/accAOfunc: 14 30017 CD Gaussian exp screening on grid/accCDfunc: 20 30018 XC Gaussian exp screening on grid/accXCfunc: 20 30019 Schwarz screening/accCoul: 1.00D-08 30020 30021 ================================== 30022 === Current Density Functional === 30023 ================================== 30024 30025 1.00000000 PKZB (JP Perdew, S Kurth, A Zupan, P Blaha, Phys.Rev.Lett. 82, 2544 (1999) doi:10.1103/PhysRevLett.82.2544) 30026 30027 Superposition of Atomic Density Guess 30028 ------------------------------------- 30029 30030 Sum of atomic energies: -128.50462544 30031 30032 Non-variational initial energy 30033 ------------------------------ 30034 30035 Total energy = -128.504625 30036 1-e energy = -182.542959 30037 2-e energy = 54.038334 30038 HOMO = -0.852610 30039 LUMO = 1.078259 30040 30041 Time after variat. SCF: 10.7 30042 Time prior to 1st pass: 10.7 30043 30044 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 30045 Record size in doubles = 12289 No. of grid_pts per rec = 3070 30046 Max. records in memory = 3 Max. recs in file = 253312716 30047 30048 30049 Memory utilization after 1st SCF pass: 30050 Heap Space remaining (MW): 13.07 13069003 30051 Stack Space remaining (MW): 13.11 13107024 30052 30053 convergence iter energy DeltaE RMS-Dens Diis-err time 30054 ---------------- ----- ----------------- --------- --------- --------- ------ 30055 d= 0,ls=0.0,diis 1 -128.7252403515 -1.29D+02 6.74D-03 5.87D-02 10.7 30056 d= 0,ls=0.0,diis 2 -128.7252825929 -4.22D-05 4.89D-03 1.57D-02 10.8 30057 d= 0,ls=0.0,diis 3 -128.7260298647 -7.47D-04 1.80D-03 5.13D-03 10.8 30058 d= 0,ls=0.0,diis 4 -128.7264000697 -3.70D-04 6.75D-06 6.65D-08 10.8 30059 d= 0,ls=0.0,diis 5 -128.7264000747 -4.99D-09 1.57D-07 3.99D-11 10.8 30060 30061 30062 Total DFT energy = -128.726400074735 30063 One electron energy = -182.318512354213 30064 Coulomb energy = 65.840864118059 30065 Exchange-Corr. energy = -12.248751838580 30066 Nuclear repulsion energy = 0.000000000000 30067 30068 Numeric. integr. density = 9.999999369464 30069 30070 Total iterative time = 0.1s 30071 30072 30073 30074 DFT Final Molecular Orbital Analysis 30075 ------------------------------------ 30076 30077 Vector 1 Occ=2.000000D+00 E=-3.047867D+01 30078 MO Center= -1.9D-18, 1.5D-18, -1.3D-18, r^2= 9.5D-03 30079 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30080 ----- ------------ --------------- ----- ------------ --------------- 30081 1 0.999403 1 Ne s 30082 30083 Vector 2 Occ=2.000000D+00 E=-1.336971D+00 30084 MO Center= 6.9D-17, -6.9D-17, 6.1D-17, r^2= 2.7D-01 30085 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30086 ----- ------------ --------------- ----- ------------ --------------- 30087 2 0.569758 1 Ne s 3 0.515159 1 Ne s 30088 1 -0.258653 1 Ne s 30089 30090 Vector 3 Occ=2.000000D+00 E=-4.732128D-01 30091 MO Center= -4.2D-18, 9.5D-17, -2.8D-17, r^2= 3.6D-01 30092 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30093 ----- ------------ --------------- ----- ------------ --------------- 30094 5 0.749715 1 Ne py 8 0.311455 1 Ne py 30095 6 -0.281539 1 Ne pz 30096 30097 Vector 4 Occ=2.000000D+00 E=-4.732128D-01 30098 MO Center= -1.9D-17, -2.4D-17, -3.0D-17, r^2= 3.6D-01 30099 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30100 ----- ------------ --------------- ----- ------------ --------------- 30101 6 0.670784 1 Ne pz 4 0.344595 1 Ne px 30102 9 0.278665 1 Ne pz 5 0.273637 1 Ne py 30103 30104 Vector 5 Occ=2.000000D+00 E=-4.732128D-01 30105 MO Center= 2.1D-17, 4.7D-18, 9.5D-18, r^2= 3.6D-01 30106 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30107 ----- ------------ --------------- ----- ------------ --------------- 30108 4 0.722905 1 Ne px 6 -0.338170 1 Ne pz 30109 7 0.300317 1 Ne px 30110 30111 Vector 6 Occ=0.000000D+00 E= 8.254973D-01 30112 MO Center= -1.6D-16, -7.2D-17, 2.9D-17, r^2= 1.1D+00 30113 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30114 ----- ------------ --------------- ----- ------------ --------------- 30115 7 0.758580 1 Ne px 8 0.735148 1 Ne py 30116 4 -0.557030 1 Ne px 5 -0.539824 1 Ne py 30117 9 -0.199334 1 Ne pz 30118 30119 Vector 7 Occ=0.000000D+00 E= 8.254973D-01 30120 MO Center= 4.8D-16, -5.2D-16, -1.3D-16, r^2= 1.1D+00 30121 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30122 ----- ------------ --------------- ----- ------------ --------------- 30123 8 0.784011 1 Ne py 7 -0.702901 1 Ne px 30124 5 -0.575704 1 Ne py 4 0.516144 1 Ne px 30125 9 0.216512 1 Ne pz 6 -0.158986 1 Ne pz 30126 30127 Vector 8 Occ=0.000000D+00 E= 8.254973D-01 30128 MO Center= -1.7D-16, 1.1D-17, -6.4D-16, r^2= 1.1D+00 30129 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30130 ----- ------------ --------------- ----- ------------ --------------- 30131 9 1.033929 1 Ne pz 6 -0.759220 1 Ne pz 30132 7 0.293441 1 Ne px 4 -0.215476 1 Ne px 30133 30134 Vector 9 Occ=0.000000D+00 E= 1.090744D+00 30135 MO Center= -1.7D-16, 5.7D-16, 6.5D-16, r^2= 9.2D-01 30136 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30137 ----- ------------ --------------- ----- ------------ --------------- 30138 3 2.599694 1 Ne s 2 -1.480949 1 Ne s 30139 10 -0.534044 1 Ne dxx 13 -0.534044 1 Ne dyy 30140 15 -0.534044 1 Ne dzz 30141 30142 Vector 10 Occ=0.000000D+00 E= 2.625273D+00 30143 MO Center= 1.2D-16, -6.8D-17, 6.7D-17, r^2= 4.1D-01 30144 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30145 ----- ------------ --------------- ----- ------------ --------------- 30146 14 1.220219 1 Ne dyz 12 -0.876888 1 Ne dxz 30147 11 0.849957 1 Ne dxy 30148 30149 Vector 11 Occ=0.000000D+00 E= 2.625273D+00 30150 MO Center= -4.0D-17, -1.3D-17, 1.5D-17, r^2= 4.1D-01 30151 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30152 ----- ------------ --------------- ----- ------------ --------------- 30153 12 1.273666 1 Ne dxz 14 1.126006 1 Ne dyz 30154 11 -0.271340 1 Ne dxy 30155 30156 Vector 12 Occ=0.000000D+00 E= 2.625273D+00 30157 MO Center= 1.2D-16, -4.4D-17, -6.1D-17, r^2= 4.1D-01 30158 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30159 ----- ------------ --------------- ----- ------------ --------------- 30160 10 0.879660 1 Ne dxx 13 -0.743454 1 Ne dyy 30161 12 -0.418455 1 Ne dxz 11 -0.347403 1 Ne dxy 30162 30163 Vector 13 Occ=0.000000D+00 E= 2.625273D+00 30164 MO Center= 5.0D-17, 2.8D-17, -2.5D-18, r^2= 4.1D-01 30165 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30166 ----- ------------ --------------- ----- ------------ --------------- 30167 11 1.440825 1 Ne dxy 12 0.649956 1 Ne dxz 30168 14 -0.476472 1 Ne dyz 13 -0.278506 1 Ne dyy 30169 10 0.241548 1 Ne dxx 30170 30171 Vector 14 Occ=0.000000D+00 E= 2.625273D+00 30172 MO Center= -2.1D-17, -1.9D-17, 5.6D-18, r^2= 4.1D-01 30173 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30174 ----- ------------ --------------- ----- ------------ --------------- 30175 15 0.989824 1 Ne dzz 13 -0.595001 1 Ne dyy 30176 10 -0.394823 1 Ne dxx 30177 30178 Vector 15 Occ=0.000000D+00 E= 4.813337D+00 30179 MO Center= 8.8D-18, -6.0D-18, 3.3D-17, r^2= 5.7D-01 30180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30181 ----- ------------ --------------- ----- ------------ --------------- 30182 3 2.674293 1 Ne s 10 -1.421042 1 Ne dxx 30183 13 -1.421042 1 Ne dyy 15 -1.421042 1 Ne dzz 30184 1 -0.439673 1 Ne s 2 0.380729 1 Ne s 30185 30186 ----------------------- 30187 Performance information 30188 ----------------------- 30189 30190 Timer overhead = 5.00D-07 seconds/call 30191 30192 Nr. of calls CPU time (s) Wall time (s) GFlops 30193 --------------- ------------------- ------------------------------ ------------------- 30194Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 30195dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.23E-4 2.24E-4 4.48E-5 0.0 0.0 0.0 30196dft: gues 1 1 1 2.20E-2 2.30E-2 2.40E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 30197dft: xc 5 5 5 7.00E-2 7.17E-2 7.30E-2 7.52E-2 7.52E-2 7.52E-2 1.50E-2 0.0 0.0 0.0 30198dft:xcrho 30 42 50 1.20E-2 1.25E-2 1.30E-2 1.09E-2 1.13E-2 1.18E-2 2.35E-4 0.0 0.0 0.0 30199dft:tabcd 30 42 50 7.00E-3 7.75E-3 9.00E-3 7.59E-3 7.72E-3 8.04E-3 1.61E-4 0.0 0.0 0.0 30200dft:ebf 30 42 50 3.00E-3 5.00E-3 7.00E-3 6.16E-3 6.43E-3 7.10E-3 1.42E-4 0.0 0.0 0.0 30201dft:excf 30 42 50 1.20E-2 1.40E-2 1.60E-2 1.37E-2 1.41E-2 1.49E-2 2.98E-4 0.0 0.0 0.0 30202dft:diag 6 6 6 0.0 0.0 0.0 2.91E-4 2.91E-4 2.94E-4 4.90E-5 0.0 0.0 0.0 30203dft: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 30204dft:bld12 5 5 5 0.0 7.50E-4 1.00E-3 4.72E-4 4.74E-4 4.75E-4 9.51E-5 0.0 0.0 0.0 30205dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 1.69E-3 1.69E-3 1.69E-3 3.39E-4 0.0 0.0 0.0 30206dft:fockb 5 5 5 7.00E-2 7.17E-2 7.30E-2 7.56E-2 7.56E-2 7.56E-2 1.51E-2 0.0 0.0 0.0 30207dft:dgemm 41 41 41 1.00E-3 1.75E-3 2.00E-3 1.02E-3 1.05E-3 1.07E-3 2.61E-5 0.0 0.0 0.0 30208dft:scfen 1 1 1 0.0 7.50E-4 2.00E-3 2.37E-3 2.37E-3 2.37E-3 2.37E-3 0.0 0.0 0.0 30209dft:scf 1 1 1 9.80E-2 0.10 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 30210dft:total 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 30211 30212 The average no. of pstat calls per process was 2.49D+02 30213 with a timing overhead of 1.24D-04s 30214 30215 30216 Task times cpu: 0.1s wall: 0.1s 30217 30218 30219 NWChem Input Module 30220 ------------------- 30221 30222 30223 30224 NWChem DFT Module 30225 ----------------- 30226 30227 30228 30229 30230 Summary of "ao basis" -> "ao basis" (cartesian) 30231 ------------------------------------------------------------------------------ 30232 Tag Description Shells Functions and Types 30233 ---------------- ------------------------------ ------ --------------------- 30234 Ne user specified 6 15 3s2p1d 30235 30236 30237 Caching 1-el integrals 30238 30239 General Information 30240 ------------------- 30241 SCF calculation type: DFT 30242 Wavefunction type: closed shell. 30243 No. of atoms : 1 30244 No. of electrons : 10 30245 Alpha electrons : 5 30246 Beta electrons : 5 30247 Charge : 0 30248 Spin multiplicity: 1 30249 Use of symmetry is: off; symmetry adaption is: off 30250 Maximum number of iterations: 30 30251 AO basis - number of functions: 15 30252 number of shells: 6 30253 Convergence on energy requested: 1.00D-06 30254 Convergence on density requested: 1.00D-05 30255 Convergence on gradient requested: 5.00D-04 30256 30257 XC Information 30258 -------------- 30259 Slater Exchange Functional 1.000 local 30260 VWN V Correlation Functional 1.000 local 30261 30262 Grid Information 30263 ---------------- 30264 Grid used for XC integration: medium 30265 Radial quadrature: Mura-Knowles 30266 Angular quadrature: Lebedev. 30267 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 30268 --- ---------- --------- --------- --------- 30269 Ne 0.50 49 3.0 434 30270 Grid pruning is: on 30271 Number of quadrature shells: 49 30272 Spatial weights used: Erf1 30273 30274 Convergence Information 30275 ----------------------- 30276 Convergence aids based upon iterative change in 30277 total energy or number of iterations. 30278 Levelshifting, if invoked, occurs when the 30279 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 30280 DIIS, if invoked, will attempt to extrapolate 30281 using up to (NFOCK): 10 stored Fock matrices. 30282 30283 Damping( 0%) Levelshifting(0.5) DIIS 30284 --------------- ------------------- --------------- 30285 dE on: start ASAP start 30286 dE off: 2 iters 30 iters 30 iters 30287 30288 30289 Screening Tolerance Information 30290 ------------------------------- 30291 Density screening/tol_rho: 1.00D-10 30292 AO Gaussian exp screening on grid/accAOfunc: 14 30293 CD Gaussian exp screening on grid/accCDfunc: 20 30294 XC Gaussian exp screening on grid/accXCfunc: 20 30295 Schwarz screening/accCoul: 1.00D-08 30296 30297 ================================== 30298 === Current Density Functional === 30299 ================================== 30300 30301 1.00000000 TPSS (J Tao, JP Perdew, VN Staveroverov, GE Scuseria, Phys.Rev.Lett. 91, 146401 (2003) doi:10.1103/PhysRevLett.91.146401) 30302 30303 Superposition of Atomic Density Guess 30304 ------------------------------------- 30305 30306 Sum of atomic energies: -128.50462544 30307 30308 Non-variational initial energy 30309 ------------------------------ 30310 30311 Total energy = -128.504625 30312 1-e energy = -182.542959 30313 2-e energy = 54.038334 30314 HOMO = -0.852610 30315 LUMO = 1.078259 30316 30317 Time after variat. SCF: 10.8 30318 Time prior to 1st pass: 10.8 30319 30320 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 30321 Record size in doubles = 12289 No. of grid_pts per rec = 3070 30322 Max. records in memory = 3 Max. recs in file = 253312716 30323 30324 30325 Memory utilization after 1st SCF pass: 30326 Heap Space remaining (MW): 13.07 13069003 30327 Stack Space remaining (MW): 13.11 13107024 30328 30329 convergence iter energy DeltaE RMS-Dens Diis-err time 30330 ---------------- ----- ----------------- --------- --------- --------- ------ 30331 d= 0,ls=0.0,diis 1 -128.9457428557 -1.29D+02 5.34D-03 3.56D-02 10.9 30332 d= 0,ls=0.0,diis 2 -128.9459533757 -2.11D-04 3.43D-03 6.40D-03 10.9 30333 d= 0,ls=0.0,diis 3 -128.9461700781 -2.17D-04 1.45D-03 3.33D-03 10.9 30334 d= 0,ls=0.0,diis 4 -128.9464105614 -2.40D-04 4.35D-06 2.93D-08 10.9 30335 d= 0,ls=0.0,diis 5 -128.9464105635 -2.15D-09 2.72D-08 1.20D-12 10.9 30336 30337 30338 Total DFT energy = -128.946410563533 30339 One electron energy = -182.401272016859 30340 Coulomb energy = 65.936715947535 30341 Exchange-Corr. energy = -12.481854494209 30342 Nuclear repulsion energy = 0.000000000000 30343 30344 Numeric. integr. density = 9.999999377490 30345 30346 Total iterative time = 0.1s 30347 30348 30349 30350 DFT Final Molecular Orbital Analysis 30351 ------------------------------------ 30352 30353 Vector 1 Occ=2.000000D+00 E=-3.066149D+01 30354 MO Center= 6.8D-18, 4.8D-18, 1.1D-18, r^2= 9.5D-03 30355 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30356 ----- ------------ --------------- ----- ------------ --------------- 30357 1 0.999665 1 Ne s 30358 30359 Vector 2 Occ=2.000000D+00 E=-1.356452D+00 30360 MO Center= -4.8D-17, -7.5D-18, -4.0D-17, r^2= 2.7D-01 30361 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30362 ----- ------------ --------------- ----- ------------ --------------- 30363 2 0.571258 1 Ne s 3 0.516036 1 Ne s 30364 1 -0.258756 1 Ne s 30365 30366 Vector 3 Occ=2.000000D+00 E=-4.897941D-01 30367 MO Center= 5.8D-18, 3.1D-17, 1.4D-17, r^2= 3.5D-01 30368 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30369 ----- ------------ --------------- ----- ------------ --------------- 30370 6 0.683615 1 Ne pz 5 0.419881 1 Ne py 30371 9 0.281627 1 Ne pz 8 0.172977 1 Ne py 30372 30373 Vector 4 Occ=2.000000D+00 E=-4.897941D-01 30374 MO Center= 3.3D-17, 3.4D-17, -1.4D-17, r^2= 3.5D-01 30375 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30376 ----- ------------ --------------- ----- ------------ --------------- 30377 4 0.728063 1 Ne px 5 0.311238 1 Ne py 30378 7 0.299938 1 Ne px 30379 30380 Vector 5 Occ=2.000000D+00 E=-4.897941D-01 30381 MO Center= -4.4D-17, -7.0D-17, 7.0D-17, r^2= 3.5D-01 30382 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30383 ----- ------------ --------------- ----- ------------ --------------- 30384 5 0.610671 1 Ne py 6 -0.399519 1 Ne pz 30385 4 -0.336978 1 Ne px 8 0.251576 1 Ne py 30386 9 -0.164588 1 Ne pz 30387 30388 Vector 6 Occ=0.000000D+00 E= 8.019080D-01 30389 MO Center= 1.4D-16, 1.1D-16, 4.9D-17, r^2= 1.1D+00 30390 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30391 ----- ------------ --------------- ----- ------------ --------------- 30392 7 0.913850 1 Ne px 4 -0.669280 1 Ne px 30393 8 0.462139 1 Ne py 5 -0.338459 1 Ne py 30394 9 0.329157 1 Ne pz 6 -0.241066 1 Ne pz 30395 30396 Vector 7 Occ=0.000000D+00 E= 8.019080D-01 30397 MO Center= -6.7D-17, -1.6D-16, 3.7D-16, r^2= 1.1D+00 30398 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30399 ----- ------------ --------------- ----- ------------ --------------- 30400 9 0.958336 1 Ne pz 6 -0.701860 1 Ne pz 30401 8 -0.477348 1 Ne py 5 0.349597 1 Ne py 30402 30403 Vector 8 Occ=0.000000D+00 E= 8.019080D-01 30404 MO Center= -3.0D-16, 4.3D-16, 1.7D-16, r^2= 1.1D+00 30405 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30406 ----- ------------ --------------- ----- ------------ --------------- 30407 8 0.845935 1 Ne py 5 -0.619540 1 Ne py 30408 7 -0.557805 1 Ne px 4 0.408522 1 Ne px 30409 9 0.360954 1 Ne pz 6 -0.264353 1 Ne pz 30410 30411 Vector 9 Occ=0.000000D+00 E= 1.065888D+00 30412 MO Center= 2.6D-16, -3.2D-16, -6.1D-16, r^2= 9.2D-01 30413 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30414 ----- ------------ --------------- ----- ------------ --------------- 30415 3 2.610363 1 Ne s 2 -1.479052 1 Ne s 30416 10 -0.539513 1 Ne dxx 13 -0.539513 1 Ne dyy 30417 15 -0.539513 1 Ne dzz 30418 30419 Vector 10 Occ=0.000000D+00 E= 2.627345D+00 30420 MO Center= -8.6D-17, -7.2D-17, 1.3D-16, r^2= 4.1D-01 30421 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30422 ----- ------------ --------------- ----- ------------ --------------- 30423 14 1.474801 1 Ne dyz 11 -0.606192 1 Ne dxy 30424 12 0.457218 1 Ne dxz 13 -0.281799 1 Ne dyy 30425 10 0.191425 1 Ne dxx 30426 30427 Vector 11 Occ=0.000000D+00 E= 2.627345D+00 30428 MO Center= 1.0D-16, 1.7D-16, 1.1D-16, r^2= 4.1D-01 30429 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30430 ----- ------------ --------------- ----- ------------ --------------- 30431 11 1.042209 1 Ne dxy 14 0.904450 1 Ne dyz 30432 12 -0.798087 1 Ne dxz 13 0.386444 1 Ne dyy 30433 10 -0.245210 1 Ne dxx 30434 30435 Vector 12 Occ=0.000000D+00 E= 2.627345D+00 30436 MO Center= 1.9D-16, 8.4D-17, -1.6D-17, r^2= 4.1D-01 30437 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30438 ----- ------------ --------------- ----- ------------ --------------- 30439 12 1.450839 1 Ne dxz 11 0.601831 1 Ne dxy 30440 13 0.407474 1 Ne dyy 10 -0.294377 1 Ne dxx 30441 30442 Vector 13 Occ=0.000000D+00 E= 2.627345D+00 30443 MO Center= -1.9D-16, -6.3D-17, -6.9D-17, r^2= 4.1D-01 30444 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30445 ----- ------------ --------------- ----- ------------ --------------- 30446 11 1.081491 1 Ne dxy 13 -0.769701 1 Ne dyy 30447 10 0.418195 1 Ne dxx 15 0.351507 1 Ne dzz 30448 12 0.210230 1 Ne dxz 30449 30450 Vector 14 Occ=0.000000D+00 E= 2.627345D+00 30451 MO Center= -1.0D-16, -1.2D-17, 1.2D-16, r^2= 4.1D-01 30452 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30453 ----- ------------ --------------- ----- ------------ --------------- 30454 15 0.914077 1 Ne dzz 10 -0.801052 1 Ne dxx 30455 30456 Vector 15 Occ=0.000000D+00 E= 4.800272D+00 30457 MO Center= 6.7D-18, -7.3D-18, -1.1D-17, r^2= 5.6D-01 30458 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30459 ----- ------------ --------------- ----- ------------ --------------- 30460 3 2.663710 1 Ne s 10 -1.418977 1 Ne dxx 30461 13 -1.418977 1 Ne dyy 15 -1.418977 1 Ne dzz 30462 1 -0.439058 1 Ne s 2 0.385834 1 Ne s 30463 30464 ----------------------- 30465 Performance information 30466 ----------------------- 30467 30468 Timer overhead = 6.00D-07 seconds/call 30469 30470 Nr. of calls CPU time (s) Wall time (s) GFlops 30471 --------------- ------------------- ------------------------------ ------------------- 30472Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 30473dft: 1-e 5 5 5 9.99E-4 1.00E-3 1.00E-3 2.29E-4 2.30E-4 2.31E-4 4.62E-5 0.0 0.0 0.0 30474dft: gues 1 1 1 2.20E-2 2.32E-2 2.40E-2 2.37E-2 2.37E-2 2.37E-2 2.37E-2 0.0 0.0 0.0 30475dft: xc 5 5 5 7.40E-2 7.57E-2 7.70E-2 7.92E-2 7.92E-2 7.92E-2 1.58E-2 0.0 0.0 0.0 30476dft:xcrho 30 42 50 9.00E-3 1.10E-2 1.30E-2 1.09E-2 1.11E-2 1.16E-2 2.33E-4 0.0 0.0 0.0 30477dft:tabcd 30 42 50 5.00E-3 7.00E-3 9.00E-3 7.61E-3 7.89E-3 8.26E-3 1.65E-4 0.0 0.0 0.0 30478dft:ebf 30 42 50 4.00E-3 6.25E-3 9.00E-3 6.19E-3 6.41E-3 6.84E-3 1.37E-4 0.0 0.0 0.0 30479dft:excf 30 42 50 1.70E-2 1.85E-2 2.10E-2 1.82E-2 1.86E-2 1.94E-2 3.88E-4 0.0 0.0 0.0 30480dft:diag 6 6 6 0.0 0.0 0.0 2.88E-4 2.89E-4 2.92E-4 4.86E-5 0.0 0.0 0.0 30481dft: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 30482dft:bld12 5 5 5 0.0 0.0 0.0 4.73E-4 4.73E-4 4.74E-4 9.47E-5 0.0 0.0 0.0 30483dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.68E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 30484dft:fockb 5 5 5 7.50E-2 7.67E-2 7.80E-2 7.96E-2 7.96E-2 7.96E-2 1.59E-2 0.0 0.0 0.0 30485dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 9.97E-4 1.03E-3 1.05E-3 2.55E-5 0.0 0.0 0.0 30486dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.44E-3 2.44E-3 2.44E-3 2.44E-3 0.0 0.0 0.0 30487dft:scf 1 1 1 0.10 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 30488dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 30489 30490 The average no. of pstat calls per process was 2.49D+02 30491 with a timing overhead of 1.49D-04s 30492 30493 30494 Task times cpu: 0.1s wall: 0.1s 30495 30496 30497 NWChem Input Module 30498 ------------------- 30499 30500 30501 30502 NWChem DFT Module 30503 ----------------- 30504 30505 30506 30507 30508 Summary of "ao basis" -> "ao basis" (cartesian) 30509 ------------------------------------------------------------------------------ 30510 Tag Description Shells Functions and Types 30511 ---------------- ------------------------------ ------ --------------------- 30512 Ne user specified 6 15 3s2p1d 30513 30514 30515 Caching 1-el integrals 30516 30517 General Information 30518 ------------------- 30519 SCF calculation type: DFT 30520 Wavefunction type: closed shell. 30521 No. of atoms : 1 30522 No. of electrons : 10 30523 Alpha electrons : 5 30524 Beta electrons : 5 30525 Charge : 0 30526 Spin multiplicity: 1 30527 Use of symmetry is: off; symmetry adaption is: off 30528 Maximum number of iterations: 30 30529 AO basis - number of functions: 15 30530 number of shells: 6 30531 Convergence on energy requested: 1.00D-06 30532 Convergence on density requested: 1.00D-05 30533 Convergence on gradient requested: 5.00D-04 30534 30535 XC Information 30536 -------------- 30537 Slater Exchange Functional 1.000 local 30538 VWN V Correlation Functional 1.000 local 30539 30540 Grid Information 30541 ---------------- 30542 Grid used for XC integration: medium 30543 Radial quadrature: Mura-Knowles 30544 Angular quadrature: Lebedev. 30545 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 30546 --- ---------- --------- --------- --------- 30547 Ne 0.50 49 3.0 434 30548 Grid pruning is: on 30549 Number of quadrature shells: 49 30550 Spatial weights used: Erf1 30551 30552 Convergence Information 30553 ----------------------- 30554 Convergence aids based upon iterative change in 30555 total energy or number of iterations. 30556 Levelshifting, if invoked, occurs when the 30557 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 30558 DIIS, if invoked, will attempt to extrapolate 30559 using up to (NFOCK): 10 stored Fock matrices. 30560 30561 Damping( 0%) Levelshifting(0.5) DIIS 30562 --------------- ------------------- --------------- 30563 dE on: start ASAP start 30564 dE off: 2 iters 30 iters 30 iters 30565 30566 30567 Screening Tolerance Information 30568 ------------------------------- 30569 Density screening/tol_rho: 1.00D-10 30570 AO Gaussian exp screening on grid/accAOfunc: 14 30571 CD Gaussian exp screening on grid/accCDfunc: 20 30572 XC Gaussian exp screening on grid/accXCfunc: 20 30573 Schwarz screening/accCoul: 1.00D-08 30574 30575 ================================== 30576 === Current Density Functional === 30577 ================================== 30578 30579 0.10000000 Hartree-Fock Exchange 30580 1.00000000 TPSSH (VN Staveroverov, GE Scuseria, J Tao, JP Perdew, J.Chem.Phys. 119, 12129 (2003) doi:10.1063/1.1626543) 30581 30582 Superposition of Atomic Density Guess 30583 ------------------------------------- 30584 30585 Sum of atomic energies: -128.50462544 30586 30587 Non-variational initial energy 30588 ------------------------------ 30589 30590 Total energy = -128.504625 30591 1-e energy = -182.542959 30592 2-e energy = 54.038334 30593 HOMO = -0.852610 30594 LUMO = 1.078259 30595 30596 Time after variat. SCF: 11.0 30597 Time prior to 1st pass: 11.0 30598 30599 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 30600 Record size in doubles = 12289 No. of grid_pts per rec = 3070 30601 Max. records in memory = 3 Max. recs in file = 253312716 30602 30603 30604 Memory utilization after 1st SCF pass: 30605 Heap Space remaining (MW): 13.07 13069003 30606 Stack Space remaining (MW): 13.11 13107024 30607 30608 convergence iter energy DeltaE RMS-Dens Diis-err time 30609 ---------------- ----- ----------------- --------- --------- --------- ------ 30610 d= 0,ls=0.0,diis 1 -128.9369413865 -1.29D+02 4.28D-03 2.79D-02 11.0 30611 d= 0,ls=0.0,diis 2 -128.9371671519 -2.26D-04 2.56D-03 3.58D-03 11.0 30612 d= 0,ls=0.0,diis 3 -128.9372870471 -1.20D-04 1.09D-03 1.88D-03 11.0 30613 d= 0,ls=0.0,diis 4 -128.9374223191 -1.35D-04 3.10D-06 1.45D-08 11.0 30614 d= 0,ls=0.0,diis 5 -128.9374223201 -1.07D-09 6.49D-08 6.93D-12 11.1 30615 30616 30617 Total DFT energy = -128.937422320149 30618 One electron energy = -182.428356092807 30619 Coulomb energy = 65.968062441139 30620 Exchange-Corr. energy = -12.477128668481 30621 Nuclear repulsion energy = 0.000000000000 30622 30623 Numeric. integr. density = 9.999999380242 30624 30625 Total iterative time = 0.1s 30626 30627 30628 30629 DFT Final Molecular Orbital Analysis 30630 ------------------------------------ 30631 30632 Vector 1 Occ=2.000000D+00 E=-3.087027D+01 30633 MO Center= 2.8D-18, 1.7D-18, -1.3D-18, r^2= 9.5D-03 30634 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30635 ----- ------------ --------------- ----- ------------ --------------- 30636 1 0.999735 1 Ne s 30637 30638 Vector 2 Occ=2.000000D+00 E=-1.418111D+00 30639 MO Center= 6.7D-17, -2.0D-17, 1.1D-18, r^2= 2.7D-01 30640 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30641 ----- ------------ --------------- ----- ------------ --------------- 30642 2 0.572232 1 Ne s 3 0.512807 1 Ne s 30643 1 -0.258557 1 Ne s 30644 30645 Vector 3 Occ=2.000000D+00 E=-5.297563D-01 30646 MO Center= -5.5D-18, -2.8D-17, -2.8D-17, r^2= 3.5D-01 30647 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30648 ----- ------------ --------------- ----- ------------ --------------- 30649 4 0.550035 1 Ne px 6 -0.486994 1 Ne pz 30650 5 0.327484 1 Ne py 7 0.225946 1 Ne px 30651 9 -0.200050 1 Ne pz 30652 30653 Vector 4 Occ=2.000000D+00 E=-5.297563D-01 30654 MO Center= -1.3D-18, 4.7D-18, -4.7D-18, r^2= 3.5D-01 30655 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30656 ----- ------------ --------------- ----- ------------ --------------- 30657 6 0.581774 1 Ne pz 5 0.514746 1 Ne py 30658 9 0.238984 1 Ne pz 8 0.211450 1 Ne py 30659 4 0.208622 1 Ne px 30660 30661 Vector 5 Occ=2.000000D+00 E=-5.297563D-01 30662 MO Center= -6.2D-17, 6.8D-17, -2.0D-17, r^2= 3.5D-01 30663 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30664 ----- ------------ --------------- ----- ------------ --------------- 30665 4 0.548530 1 Ne px 5 -0.524155 1 Ne py 30666 6 0.267064 1 Ne pz 7 0.225328 1 Ne px 30667 8 -0.215315 1 Ne py 30668 30669 Vector 6 Occ=0.000000D+00 E= 8.276976D-01 30670 MO Center= -5.8D-17, -2.0D-16, -1.5D-16, r^2= 1.1D+00 30671 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30672 ----- ------------ --------------- ----- ------------ --------------- 30673 8 0.804628 1 Ne py 9 0.692699 1 Ne pz 30674 5 -0.588758 1 Ne py 6 -0.506858 1 Ne pz 30675 7 0.173963 1 Ne px 30676 30677 Vector 7 Occ=0.000000D+00 E= 8.276976D-01 30678 MO Center= 3.6D-17, -7.7D-16, 8.9D-16, r^2= 1.1D+00 30679 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30680 ----- ------------ --------------- ----- ------------ --------------- 30681 9 0.806571 1 Ne pz 8 -0.708856 1 Ne py 30682 6 -0.590179 1 Ne pz 5 0.518680 1 Ne py 30683 30684 Vector 8 Occ=0.000000D+00 E= 8.276976D-01 30685 MO Center= 5.8D-17, 2.9D-17, -3.4D-17, r^2= 1.1D+00 30686 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30687 ----- ------------ --------------- ----- ------------ --------------- 30688 7 1.059609 1 Ne px 4 -0.775331 1 Ne px 30689 9 -0.164719 1 Ne pz 30690 30691 Vector 9 Occ=0.000000D+00 E= 1.090604D+00 30692 MO Center= -9.7D-17, 8.8D-16, -7.7D-16, r^2= 9.2D-01 30693 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30694 ----- ------------ --------------- ----- ------------ --------------- 30695 3 2.617666 1 Ne s 2 -1.477602 1 Ne s 30696 10 -0.543190 1 Ne dxx 13 -0.543190 1 Ne dyy 30697 15 -0.543190 1 Ne dzz 30698 30699 Vector 10 Occ=0.000000D+00 E= 2.662752D+00 30700 MO Center= -2.1D-18, -1.1D-17, 1.9D-17, r^2= 4.1D-01 30701 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30702 ----- ------------ --------------- ----- ------------ --------------- 30703 14 1.702130 1 Ne dyz 11 0.152878 1 Ne dxy 30704 30705 Vector 11 Occ=0.000000D+00 E= 2.662752D+00 30706 MO Center= 7.7D-17, -4.3D-17, 2.0D-16, r^2= 4.1D-01 30707 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30708 ----- ------------ --------------- ----- ------------ --------------- 30709 12 1.701997 1 Ne dxz 11 -0.304623 1 Ne dxy 30710 30711 Vector 12 Occ=0.000000D+00 E= 2.662752D+00 30712 MO Center= -2.8D-17, -2.3D-17, -1.3D-17, r^2= 4.1D-01 30713 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30714 ----- ------------ --------------- ----- ------------ --------------- 30715 11 1.047750 1 Ne dxy 10 0.716890 1 Ne dxx 30716 13 -0.614448 1 Ne dyy 14 -0.269331 1 Ne dyz 30717 12 0.160426 1 Ne dxz 30718 30719 Vector 13 Occ=0.000000D+00 E= 2.662752D+00 30720 MO Center= 1.9D-16, -1.8D-16, -3.5D-17, r^2= 4.1D-01 30721 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30722 ----- ------------ --------------- ----- ------------ --------------- 30723 11 1.335061 1 Ne dxy 10 -0.551915 1 Ne dxx 30724 13 0.521752 1 Ne dyy 12 0.249246 1 Ne dxz 30725 30726 Vector 14 Occ=0.000000D+00 E= 2.662752D+00 30727 MO Center= -5.5D-17, -6.8D-17, -1.4D-17, r^2= 4.1D-01 30728 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30729 ----- ------------ --------------- ----- ------------ --------------- 30730 15 0.991907 1 Ne dzz 13 -0.573247 1 Ne dyy 30731 10 -0.418660 1 Ne dxx 30732 30733 Vector 15 Occ=0.000000D+00 E= 4.851436D+00 30734 MO Center= 1.5D-17, -5.5D-18, -1.1D-17, r^2= 5.6D-01 30735 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30736 ----- ------------ --------------- ----- ------------ --------------- 30737 3 2.657158 1 Ne s 10 -1.417570 1 Ne dxx 30738 13 -1.417570 1 Ne dyy 15 -1.417570 1 Ne dzz 30739 1 -0.439037 1 Ne s 2 0.389928 1 Ne s 30740 30741 ----------------------- 30742 Performance information 30743 ----------------------- 30744 30745 Timer overhead = 5.00D-07 seconds/call 30746 30747 Nr. of calls CPU time (s) Wall time (s) GFlops 30748 --------------- ------------------- ------------------------------ ------------------- 30749Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 30750dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.25E-4 2.25E-4 4.51E-5 0.0 0.0 0.0 30751dft: gues 1 1 1 2.20E-2 2.30E-2 2.40E-2 2.36E-2 2.36E-2 2.36E-2 2.36E-2 0.0 0.0 0.0 30752dft: xc 5 5 5 8.40E-2 8.50E-2 8.60E-2 8.92E-2 8.92E-2 8.92E-2 1.78E-2 0.0 0.0 0.0 30753dft:xcrho 30 42 50 1.00E-2 1.17E-2 1.40E-2 1.09E-2 1.12E-2 1.16E-2 2.33E-4 0.0 0.0 0.0 30754dft:tabcd 30 42 50 6.00E-3 8.00E-3 1.00E-2 7.61E-3 8.11E-3 9.11E-3 1.82E-4 0.0 0.0 0.0 30755dft:ebf 30 42 50 5.00E-3 5.75E-3 8.00E-3 6.19E-3 6.38E-3 6.76E-3 1.35E-4 0.0 0.0 0.0 30756dft:excf 30 42 50 1.70E-2 1.85E-2 2.00E-2 1.82E-2 1.86E-2 1.94E-2 3.89E-4 0.0 0.0 0.0 30757dft:diag 6 6 6 0.0 0.0 0.0 2.95E-4 2.95E-4 2.96E-4 4.94E-5 0.0 0.0 0.0 30758dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.68E-5 3.93E-5 7.87E-6 0.0 0.0 0.0 30759dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 4.79E-4 4.80E-4 4.81E-4 9.62E-5 0.0 0.0 0.0 30760dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.68E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 30761dft:fockb 5 5 5 8.40E-2 8.50E-2 8.60E-2 8.97E-2 8.97E-2 8.97E-2 1.79E-2 0.0 0.0 0.0 30762dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 1.00E-3 1.04E-3 1.06E-3 2.58E-5 0.0 0.0 0.0 30763dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.43E-3 2.43E-3 2.43E-3 2.43E-3 0.0 0.0 0.0 30764dft:scf 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 30765dft:total 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 30766 30767 The average no. of pstat calls per process was 2.49D+02 30768 with a timing overhead of 1.24D-04s 30769 30770 30771 Task times cpu: 0.1s wall: 0.1s 30772 30773 30774 NWChem Input Module 30775 ------------------- 30776 30777 30778 30779 NWChem DFT Module 30780 ----------------- 30781 30782 30783 30784 30785 Summary of "ao basis" -> "ao basis" (cartesian) 30786 ------------------------------------------------------------------------------ 30787 Tag Description Shells Functions and Types 30788 ---------------- ------------------------------ ------ --------------------- 30789 Ne user specified 6 15 3s2p1d 30790 30791 30792 Caching 1-el integrals 30793 30794 General Information 30795 ------------------- 30796 SCF calculation type: DFT 30797 Wavefunction type: closed shell. 30798 No. of atoms : 1 30799 No. of electrons : 10 30800 Alpha electrons : 5 30801 Beta electrons : 5 30802 Charge : 0 30803 Spin multiplicity: 1 30804 Use of symmetry is: off; symmetry adaption is: off 30805 Maximum number of iterations: 30 30806 AO basis - number of functions: 15 30807 number of shells: 6 30808 Convergence on energy requested: 1.00D-06 30809 Convergence on density requested: 1.00D-05 30810 Convergence on gradient requested: 5.00D-04 30811 30812 XC Information 30813 -------------- 30814 Slater Exchange Functional 1.000 local 30815 VWN V Correlation Functional 1.000 local 30816 30817 Grid Information 30818 ---------------- 30819 Grid used for XC integration: medium 30820 Radial quadrature: Mura-Knowles 30821 Angular quadrature: Lebedev. 30822 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 30823 --- ---------- --------- --------- --------- 30824 Ne 0.50 49 3.0 434 30825 Grid pruning is: on 30826 Number of quadrature shells: 49 30827 Spatial weights used: Erf1 30828 30829 Convergence Information 30830 ----------------------- 30831 Convergence aids based upon iterative change in 30832 total energy or number of iterations. 30833 Levelshifting, if invoked, occurs when the 30834 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 30835 DIIS, if invoked, will attempt to extrapolate 30836 using up to (NFOCK): 10 stored Fock matrices. 30837 30838 Damping( 0%) Levelshifting(0.5) DIIS 30839 --------------- ------------------- --------------- 30840 dE on: start ASAP start 30841 dE off: 2 iters 30 iters 30 iters 30842 30843 30844 Screening Tolerance Information 30845 ------------------------------- 30846 Density screening/tol_rho: 1.00D-10 30847 AO Gaussian exp screening on grid/accAOfunc: 14 30848 CD Gaussian exp screening on grid/accCDfunc: 20 30849 XC Gaussian exp screening on grid/accXCfunc: 20 30850 Schwarz screening/accCoul: 1.00D-08 30851 30852 ================================== 30853 === Current Density Functional === 30854 ================================== 30855 30856 1.00000000 KT1 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) 30857 30858 Superposition of Atomic Density Guess 30859 ------------------------------------- 30860 30861 Sum of atomic energies: -128.50462544 30862 30863 Non-variational initial energy 30864 ------------------------------ 30865 30866 Total energy = -128.504625 30867 1-e energy = -182.542959 30868 2-e energy = 54.038334 30869 HOMO = -0.852610 30870 LUMO = 1.078259 30871 30872 Time after variat. SCF: 11.1 30873 Time prior to 1st pass: 11.1 30874 30875 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 30876 Record size in doubles = 12289 No. of grid_pts per rec = 3070 30877 Max. records in memory = 3 Max. recs in file = 253312716 30878 30879 30880 Memory utilization after 1st SCF pass: 30881 Heap Space remaining (MW): 13.07 13069003 30882 Stack Space remaining (MW): 13.11 13107024 30883 30884 convergence iter energy DeltaE RMS-Dens Diis-err time 30885 ---------------- ----- ----------------- --------- --------- --------- ------ 30886 d= 0,ls=0.0,diis 1 -129.9280298274 -1.30D+02 7.10D-03 4.04D-02 11.1 30887 d= 0,ls=0.0,diis 2 -129.9291685314 -1.14D-03 2.27D-03 1.63D-03 11.1 30888 d= 0,ls=0.0,diis 3 -129.9291182165 5.03D-05 1.24D-03 2.34D-03 11.1 30889 d= 0,ls=0.0,diis 4 -129.9292886140 -1.70D-04 5.85D-06 5.71D-08 11.1 30890 d= 0,ls=0.0,diis 5 -129.9292886180 -4.01D-09 2.47D-08 9.94D-13 11.2 30891 30892 30893 Total DFT energy = -129.929288618042 30894 One electron energy = -182.473205701001 30895 Coulomb energy = 66.028537769206 30896 Exchange-Corr. energy = -13.484620686246 30897 Nuclear repulsion energy = 0.000000000000 30898 30899 Numeric. integr. density = 9.999999375291 30900 30901 Total iterative time = 0.1s 30902 30903 30904 30905 DFT Final Molecular Orbital Analysis 30906 ------------------------------------ 30907 30908 Vector 1 Occ=2.000000D+00 E=-3.083016D+01 30909 MO Center= 3.4D-19, 1.8D-18, -3.7D-20, r^2= 9.4D-03 30910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30911 ----- ------------ --------------- ----- ------------ --------------- 30912 1 1.001432 1 Ne s 30913 30914 Vector 2 Occ=2.000000D+00 E=-1.350749D+00 30915 MO Center= 7.8D-17, -1.0D-16, 1.0D-17, r^2= 2.7D-01 30916 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30917 ----- ------------ --------------- ----- ------------ --------------- 30918 2 0.580224 1 Ne s 3 0.521703 1 Ne s 30919 1 -0.259299 1 Ne s 30920 30921 Vector 3 Occ=2.000000D+00 E=-4.803192D-01 30922 MO Center= 2.4D-17, 6.2D-18, 1.1D-17, r^2= 3.5D-01 30923 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30924 ----- ------------ --------------- ----- ------------ --------------- 30925 6 0.628973 1 Ne pz 5 0.483387 1 Ne py 30926 9 0.259704 1 Ne pz 8 0.199592 1 Ne py 30927 30928 Vector 4 Occ=2.000000D+00 E=-4.803192D-01 30929 MO Center= -6.6D-18, 1.1D-18, -2.6D-17, r^2= 3.5D-01 30930 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30931 ----- ------------ --------------- ----- ------------ --------------- 30932 5 0.638007 1 Ne py 6 -0.454131 1 Ne pz 30933 8 0.263434 1 Ne py 9 -0.187512 1 Ne pz 30934 4 0.179223 1 Ne px 30935 30936 Vector 5 Occ=2.000000D+00 E=-4.803192D-01 30937 MO Center= -4.4D-17, -1.1D-17, 7.1D-18, r^2= 3.5D-01 30938 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30939 ----- ------------ --------------- ----- ------------ --------------- 30940 4 0.772754 1 Ne px 7 0.319072 1 Ne px 30941 6 0.208725 1 Ne pz 30942 30943 Vector 6 Occ=0.000000D+00 E= 7.814405D-01 30944 MO Center= 4.8D-17, 2.6D-17, -7.3D-17, r^2= 1.1D+00 30945 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30946 ----- ------------ --------------- ----- ------------ --------------- 30947 7 0.830053 1 Ne px 9 -0.668722 1 Ne pz 30948 4 -0.608343 1 Ne px 6 0.490104 1 Ne pz 30949 30950 Vector 7 Occ=0.000000D+00 E= 7.814405D-01 30951 MO Center= 8.4D-17, 3.2D-16, 1.3D-16, r^2= 1.1D+00 30952 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30953 ----- ------------ --------------- ----- ------------ --------------- 30954 8 0.987513 1 Ne py 5 -0.723745 1 Ne py 30955 9 0.398436 1 Ne pz 6 -0.292012 1 Ne pz 30956 7 0.150741 1 Ne px 30957 30958 Vector 8 Occ=0.000000D+00 E= 7.814405D-01 30959 MO Center= 3.3D-16, -1.8D-16, 3.5D-16, r^2= 1.1D+00 30960 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30961 ----- ------------ --------------- ----- ------------ --------------- 30962 9 0.742102 1 Ne pz 7 0.667043 1 Ne px 30963 6 -0.543884 1 Ne pz 4 -0.488873 1 Ne px 30964 8 -0.401242 1 Ne py 5 0.294068 1 Ne py 30965 30966 Vector 9 Occ=0.000000D+00 E= 1.038530D+00 30967 MO Center= -4.0D-16, -1.4D-16, -4.2D-16, r^2= 9.2D-01 30968 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30969 ----- ------------ --------------- ----- ------------ --------------- 30970 3 2.612104 1 Ne s 2 -1.476606 1 Ne s 30971 10 -0.539225 1 Ne dxx 13 -0.539225 1 Ne dyy 30972 15 -0.539225 1 Ne dzz 30973 30974 Vector 10 Occ=0.000000D+00 E= 2.606017D+00 30975 MO Center= 2.6D-19, 2.0D-17, 1.6D-17, r^2= 4.1D-01 30976 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30977 ----- ------------ --------------- ----- ------------ --------------- 30978 12 0.845897 1 Ne dxz 11 -0.757512 1 Ne dxy 30979 10 -0.678926 1 Ne dxx 13 0.617410 1 Ne dyy 30980 30981 Vector 11 Occ=0.000000D+00 E= 2.606017D+00 30982 MO Center= 1.4D-17, -1.7D-16, -2.9D-17, r^2= 4.1D-01 30983 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30984 ----- ------------ --------------- ----- ------------ --------------- 30985 11 1.179715 1 Ne dxy 14 0.741953 1 Ne dyz 30986 10 -0.524027 1 Ne dxx 13 0.442409 1 Ne dyy 30987 12 -0.322173 1 Ne dxz 30988 30989 Vector 12 Occ=0.000000D+00 E= 2.606017D+00 30990 MO Center= -5.9D-18, -5.2D-17, 1.2D-16, r^2= 4.1D-01 30991 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30992 ----- ------------ --------------- ----- ------------ --------------- 30993 14 1.288393 1 Ne dyz 12 1.003492 1 Ne dxz 30994 13 -0.301617 1 Ne dyy 10 0.267130 1 Ne dxx 30995 30996 Vector 13 Occ=0.000000D+00 E= 2.606017D+00 30997 MO Center= -2.1D-18, 1.1D-17, -5.0D-18, r^2= 4.1D-01 30998 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 30999 ----- ------------ --------------- ----- ------------ --------------- 31000 12 1.074246 1 Ne dxz 11 1.006782 1 Ne dxy 31001 14 -0.877322 1 Ne dyz 31002 31003 Vector 14 Occ=0.000000D+00 E= 2.606017D+00 31004 MO Center= -3.7D-17, -5.1D-17, 1.5D-17, r^2= 4.1D-01 31005 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31006 ----- ------------ --------------- ----- ------------ --------------- 31007 15 0.991464 1 Ne dzz 13 -0.557862 1 Ne dyy 31008 10 -0.433603 1 Ne dxx 31009 31010 Vector 15 Occ=0.000000D+00 E= 4.722782D+00 31011 MO Center= 2.7D-17, -3.3D-17, -1.3D-17, r^2= 5.6D-01 31012 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31013 ----- ------------ --------------- ----- ------------ --------------- 31014 3 2.660870 1 Ne s 10 -1.419075 1 Ne dxx 31015 13 -1.419075 1 Ne dyy 15 -1.419075 1 Ne dzz 31016 1 -0.434714 1 Ne s 2 0.381831 1 Ne s 31017 31018 ----------------------- 31019 Performance information 31020 ----------------------- 31021 31022 Timer overhead = 5.00D-07 seconds/call 31023 31024 Nr. of calls CPU time (s) Wall time (s) GFlops 31025 --------------- ------------------- ------------------------------ ------------------- 31026Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 31027dft: 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 31028dft: gues 1 1 1 2.00E-2 2.15E-2 2.30E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 31029dft: xc 5 5 5 5.30E-2 5.40E-2 5.60E-2 5.75E-2 5.75E-2 5.75E-2 1.15E-2 0.0 0.0 0.0 31030dft:xcrho 30 42 50 4.00E-3 8.00E-3 1.10E-2 4.95E-3 5.04E-3 5.23E-3 1.05E-4 0.0 0.0 0.0 31031dft:tabcd 30 42 50 9.99E-4 4.00E-3 6.00E-3 6.19E-3 6.46E-3 6.64E-3 1.33E-4 0.0 0.0 0.0 31032dft:ebf 30 42 50 3.00E-3 4.75E-3 1.00E-2 5.93E-3 6.29E-3 7.07E-3 1.41E-4 0.0 0.0 0.0 31033dft:excf 30 42 50 2.00E-3 4.00E-3 6.00E-3 4.91E-3 5.01E-3 5.20E-3 1.04E-4 0.0 0.0 0.0 31034dft:diag 6 6 6 0.0 0.0 0.0 2.91E-4 2.93E-4 2.95E-4 4.92E-5 0.0 0.0 0.0 31035dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.71E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 31036dft:bld12 5 5 5 0.0 0.0 0.0 4.70E-4 4.70E-4 4.71E-4 9.42E-5 0.0 0.0 0.0 31037dft:diis 5 5 5 0.0 0.0 0.0 1.67E-3 1.67E-3 1.67E-3 3.34E-4 0.0 0.0 0.0 31038dft:fockb 5 5 5 5.30E-2 5.40E-2 5.60E-2 5.79E-2 5.79E-2 5.79E-2 1.16E-2 0.0 0.0 0.0 31039dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 9.99E-4 1.04E-3 1.05E-3 2.57E-5 0.0 0.0 0.0 31040dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.43E-3 2.43E-3 2.43E-3 2.43E-3 0.0 0.0 0.0 31041dft:scf 1 1 1 7.80E-2 8.20E-2 8.50E-2 8.83E-2 8.83E-2 8.83E-2 8.83E-2 0.0 0.0 0.0 31042dft:total 1 1 1 9.00E-2 9.45E-2 9.80E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 31043 31044 The average no. of pstat calls per process was 2.49D+02 31045 with a timing overhead of 1.24D-04s 31046 31047 31048 Task times cpu: 0.1s wall: 0.1s 31049 31050 31051 NWChem Input Module 31052 ------------------- 31053 31054 31055 31056 NWChem DFT Module 31057 ----------------- 31058 31059 31060 31061 31062 Summary of "ao basis" -> "ao basis" (cartesian) 31063 ------------------------------------------------------------------------------ 31064 Tag Description Shells Functions and Types 31065 ---------------- ------------------------------ ------ --------------------- 31066 Ne user specified 6 15 3s2p1d 31067 31068 31069 Caching 1-el integrals 31070 31071 General Information 31072 ------------------- 31073 SCF calculation type: DFT 31074 Wavefunction type: closed shell. 31075 No. of atoms : 1 31076 No. of electrons : 10 31077 Alpha electrons : 5 31078 Beta electrons : 5 31079 Charge : 0 31080 Spin multiplicity: 1 31081 Use of symmetry is: off; symmetry adaption is: off 31082 Maximum number of iterations: 30 31083 AO basis - number of functions: 15 31084 number of shells: 6 31085 Convergence on energy requested: 1.00D-06 31086 Convergence on density requested: 1.00D-05 31087 Convergence on gradient requested: 5.00D-04 31088 31089 XC Information 31090 -------------- 31091 Slater Exchange Functional 1.000 local 31092 VWN V Correlation Functional 1.000 local 31093 31094 Grid Information 31095 ---------------- 31096 Grid used for XC integration: medium 31097 Radial quadrature: Mura-Knowles 31098 Angular quadrature: Lebedev. 31099 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 31100 --- ---------- --------- --------- --------- 31101 Ne 0.50 49 3.0 434 31102 Grid pruning is: on 31103 Number of quadrature shells: 49 31104 Spatial weights used: Erf1 31105 31106 Convergence Information 31107 ----------------------- 31108 Convergence aids based upon iterative change in 31109 total energy or number of iterations. 31110 Levelshifting, if invoked, occurs when the 31111 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 31112 DIIS, if invoked, will attempt to extrapolate 31113 using up to (NFOCK): 10 stored Fock matrices. 31114 31115 Damping( 0%) Levelshifting(0.5) DIIS 31116 --------------- ------------------- --------------- 31117 dE on: start ASAP start 31118 dE off: 2 iters 30 iters 30 iters 31119 31120 31121 Screening Tolerance Information 31122 ------------------------------- 31123 Density screening/tol_rho: 1.00D-10 31124 AO Gaussian exp screening on grid/accAOfunc: 14 31125 CD Gaussian exp screening on grid/accCDfunc: 20 31126 XC Gaussian exp screening on grid/accXCfunc: 20 31127 Schwarz screening/accCoul: 1.00D-08 31128 31129 ================================== 31130 === Current Density Functional === 31131 ================================== 31132 31133 1.00000000 KT2 (TW Keal, DJ Tozer, J.Chem.Phys. 119, 3015 (2003) doi:10.1063/1.1590634) 31134 31135 Superposition of Atomic Density Guess 31136 ------------------------------------- 31137 31138 Sum of atomic energies: -128.50462544 31139 31140 Non-variational initial energy 31141 ------------------------------ 31142 31143 Total energy = -128.504625 31144 1-e energy = -182.542959 31145 2-e energy = 54.038334 31146 HOMO = -0.852610 31147 LUMO = 1.078259 31148 31149 Time after variat. SCF: 11.2 31150 Time prior to 1st pass: 11.2 31151 31152 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 31153 Record size in doubles = 12289 No. of grid_pts per rec = 3070 31154 Max. records in memory = 3 Max. recs in file = 253312716 31155 31156 31157 Memory utilization after 1st SCF pass: 31158 Heap Space remaining (MW): 13.07 13069003 31159 Stack Space remaining (MW): 13.11 13107024 31160 31161 convergence iter energy DeltaE RMS-Dens Diis-err time 31162 ---------------- ----- ----------------- --------- --------- --------- ------ 31163 d= 0,ls=0.0,diis 1 -130.4042203611 -1.30D+02 7.70D-03 9.69D-02 11.2 31164 d= 0,ls=0.0,diis 2 -130.4054562553 -1.24D-03 5.08D-03 1.31D-02 11.2 31165 d= 0,ls=0.0,diis 3 -130.4058844649 -4.28D-04 2.15D-03 7.11D-03 11.2 31166 d= 0,ls=0.0,diis 4 -130.4064048168 -5.20D-04 9.83D-06 1.61D-07 11.2 31167 d= 0,ls=0.0,diis 5 -130.4064048281 -1.13D-08 1.40D-08 2.60D-13 11.3 31168 31169 31170 Total DFT energy = -130.406404828111 31171 One electron energy = -182.765839289153 31172 Coulomb energy = 66.368722561962 31173 Exchange-Corr. energy = -14.009288100920 31174 Nuclear repulsion energy = 0.000000000000 31175 31176 Numeric. integr. density = 9.999999404881 31177 31178 Total iterative time = 0.1s 31179 31180 31181 31182 DFT Final Molecular Orbital Analysis 31183 ------------------------------------ 31184 31185 Vector 1 Occ=2.000000D+00 E=-3.097601D+01 31186 MO Center= -1.0D-18, -2.1D-18, -9.5D-19, r^2= 9.4D-03 31187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31188 ----- ------------ --------------- ----- ------------ --------------- 31189 1 1.002020 1 Ne s 31190 31191 Vector 2 Occ=2.000000D+00 E=-1.364861D+00 31192 MO Center= -7.5D-18, 4.8D-17, 6.3D-18, r^2= 2.7D-01 31193 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31194 ----- ------------ --------------- ----- ------------ --------------- 31195 2 0.585881 1 Ne s 3 0.517593 1 Ne s 31196 1 -0.259271 1 Ne s 31197 31198 Vector 3 Occ=2.000000D+00 E=-4.904658D-01 31199 MO Center= -3.9D-17, -9.0D-17, -4.0D-17, r^2= 3.5D-01 31200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31201 ----- ------------ --------------- ----- ------------ --------------- 31202 5 0.514400 1 Ne py 6 0.494776 1 Ne pz 31203 4 0.381269 1 Ne px 8 0.205808 1 Ne py 31204 9 0.197957 1 Ne pz 7 0.152543 1 Ne px 31205 31206 Vector 4 Occ=2.000000D+00 E=-4.904658D-01 31207 MO Center= 2.4D-17, -3.7D-17, 3.4D-17, r^2= 3.5D-01 31208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31209 ----- ------------ --------------- ----- ------------ --------------- 31210 5 0.624387 1 Ne py 6 -0.393349 1 Ne pz 31211 4 -0.331955 1 Ne px 8 0.249813 1 Ne py 31212 9 -0.157376 1 Ne pz 31213 31214 Vector 5 Occ=2.000000D+00 E=-4.904658D-01 31215 MO Center= 6.1D-17, 2.1D-17, -5.6D-17, r^2= 3.5D-01 31216 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31217 ----- ------------ --------------- ----- ------------ --------------- 31218 4 0.631836 1 Ne px 6 -0.505222 1 Ne pz 31219 7 0.252793 1 Ne px 9 -0.202136 1 Ne pz 31220 31221 Vector 6 Occ=0.000000D+00 E= 7.803362D-01 31222 MO Center= -5.9D-17, 1.2D-17, -1.2D-17, r^2= 1.1D+00 31223 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31224 ----- ------------ --------------- ----- ------------ --------------- 31225 7 0.906807 1 Ne px 4 -0.658082 1 Ne px 31226 9 0.558926 1 Ne pz 6 -0.405620 1 Ne pz 31227 8 0.164866 1 Ne py 31228 31229 Vector 7 Occ=0.000000D+00 E= 7.803362D-01 31230 MO Center= -5.6D-18, 2.8D-16, -6.2D-17, r^2= 1.1D+00 31231 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31232 ----- ------------ --------------- ----- ------------ --------------- 31233 8 1.061045 1 Ne py 5 -0.770014 1 Ne py 31234 9 -0.167347 1 Ne pz 31235 31236 Vector 8 Occ=0.000000D+00 E= 7.803362D-01 31237 MO Center= -3.8D-16, 1.1D-17, 5.4D-16, r^2= 1.1D+00 31238 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31239 ----- ------------ --------------- ----- ------------ --------------- 31240 9 0.906353 1 Ne pz 6 -0.657752 1 Ne pz 31241 7 -0.575779 1 Ne px 4 0.417851 1 Ne px 31242 31243 Vector 9 Occ=0.000000D+00 E= 1.039269D+00 31244 MO Center= 4.0D-16, -3.5D-16, -3.8D-16, r^2= 9.2D-01 31245 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31246 ----- ------------ --------------- ----- ------------ --------------- 31247 3 2.608090 1 Ne s 2 -1.475460 1 Ne s 31248 10 -0.536161 1 Ne dxx 13 -0.536161 1 Ne dyy 31249 15 -0.536161 1 Ne dzz 31250 31251 Vector 10 Occ=0.000000D+00 E= 2.602561D+00 31252 MO Center= 1.9D-17, -1.1D-17, 2.5D-17, r^2= 4.1D-01 31253 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31254 ----- ------------ --------------- ----- ------------ --------------- 31255 14 1.474380 1 Ne dyz 12 -0.555693 1 Ne dxz 31256 11 0.426275 1 Ne dxy 13 0.294199 1 Ne dyy 31257 10 -0.284975 1 Ne dxx 31258 31259 Vector 11 Occ=0.000000D+00 E= 2.602561D+00 31260 MO Center= 1.1D-16, 9.8D-17, 9.9D-18, r^2= 4.1D-01 31261 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31262 ----- ------------ --------------- ----- ------------ --------------- 31263 14 0.903521 1 Ne dyz 12 0.888128 1 Ne dxz 31264 11 -0.550937 1 Ne dxy 10 0.534917 1 Ne dxx 31265 13 -0.508777 1 Ne dyy 31266 31267 Vector 12 Occ=0.000000D+00 E= 2.602561D+00 31268 MO Center= 1.1D-16, 1.3D-16, -6.7D-17, r^2= 4.1D-01 31269 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31270 ----- ------------ --------------- ----- ------------ --------------- 31271 12 -0.862281 1 Ne dxz 11 0.838347 1 Ne dxy 31272 10 0.628727 1 Ne dxx 13 -0.614988 1 Ne dyy 31273 31274 Vector 13 Occ=0.000000D+00 E= 2.602561D+00 31275 MO Center= 1.3D-16, 1.4D-16, 6.3D-17, r^2= 4.1D-01 31276 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31277 ----- ------------ --------------- ----- ------------ --------------- 31278 15 0.970808 1 Ne dzz 13 -0.523884 1 Ne dyy 31279 10 -0.446924 1 Ne dxx 11 -0.319307 1 Ne dxy 31280 12 -0.250110 1 Ne dxz 31281 31282 Vector 14 Occ=0.000000D+00 E= 2.602561D+00 31283 MO Center= 1.0D-17, -9.2D-17, -7.4D-17, r^2= 4.1D-01 31284 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31285 ----- ------------ --------------- ----- ------------ --------------- 31286 11 1.307660 1 Ne dxy 12 1.047068 1 Ne dxz 31287 15 0.237856 1 Ne dzz 10 -0.193945 1 Ne dxx 31288 31289 Vector 15 Occ=0.000000D+00 E= 4.708271D+00 31290 MO Center= -1.9D-17, 1.2D-17, 8.5D-18, r^2= 5.6D-01 31291 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31292 ----- ------------ --------------- ----- ------------ --------------- 31293 3 2.665595 1 Ne s 10 -1.420228 1 Ne dxx 31294 13 -1.420228 1 Ne dyy 15 -1.420228 1 Ne dzz 31295 1 -0.433378 1 Ne s 2 0.377599 1 Ne s 31296 31297 ----------------------- 31298 Performance information 31299 ----------------------- 31300 31301 Timer overhead = 4.00D-07 seconds/call 31302 31303 Nr. of calls CPU time (s) Wall time (s) GFlops 31304 --------------- ------------------- ------------------------------ ------------------- 31305Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 31306dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.24E-4 2.25E-4 4.50E-5 0.0 0.0 0.0 31307dft: gues 1 1 1 2.20E-2 2.30E-2 2.40E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 31308dft: xc 5 5 5 5.00E-2 5.27E-2 5.50E-2 5.67E-2 5.67E-2 5.68E-2 1.14E-2 0.0 0.0 0.0 31309dft:xcrho 35 42 50 4.00E-3 5.00E-3 6.00E-3 4.87E-3 5.02E-3 5.26E-3 1.05E-4 0.0 0.0 0.0 31310dft:tabcd 35 42 50 5.00E-3 5.75E-3 8.00E-3 6.26E-3 6.43E-3 6.62E-3 1.32E-4 0.0 0.0 0.0 31311dft:ebf 35 42 50 4.00E-3 4.75E-3 6.00E-3 5.94E-3 6.28E-3 6.85E-3 1.37E-4 0.0 0.0 0.0 31312dft:excf 35 42 50 5.00E-3 5.75E-3 8.00E-3 4.87E-3 5.01E-3 5.26E-3 1.05E-4 0.0 0.0 0.0 31313dft:diag 6 6 6 0.0 0.0 0.0 2.83E-4 2.85E-4 2.87E-4 4.78E-5 0.0 0.0 0.0 31314dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.64E-5 3.77E-5 7.53E-6 0.0 0.0 0.0 31315dft:bld12 5 5 5 0.0 0.0 0.0 4.66E-4 4.67E-4 4.68E-4 9.37E-5 0.0 0.0 0.0 31316dft:diis 5 5 5 0.0 7.50E-4 1.00E-3 1.68E-3 1.68E-3 1.68E-3 3.35E-4 0.0 0.0 0.0 31317dft:fockb 5 5 5 5.10E-2 5.37E-2 5.60E-2 5.72E-2 5.72E-2 5.72E-2 1.14E-2 0.0 0.0 0.0 31318dft:dgemm 41 41 41 0.0 0.0 0.0 9.88E-4 1.03E-3 1.04E-3 2.54E-5 0.0 0.0 0.0 31319dft:scfen 1 1 1 2.00E-3 2.25E-3 3.00E-3 2.45E-3 2.45E-3 2.45E-3 2.45E-3 0.0 0.0 0.0 31320dft:scf 1 1 1 7.90E-2 8.17E-2 8.40E-2 8.76E-2 8.76E-2 8.76E-2 8.76E-2 0.0 0.0 0.0 31321dft:total 1 1 1 9.20E-2 9.35E-2 9.50E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 31322 31323 The average no. of pstat calls per process was 2.49D+02 31324 with a timing overhead of 9.96D-05s 31325 31326 31327 Task times cpu: 0.1s wall: 0.1s 31328 31329 31330 NWChem Input Module 31331 ------------------- 31332 31333 31334 31335 NWChem DFT Module 31336 ----------------- 31337 31338 31339 31340 31341 Summary of "ao basis" -> "ao basis" (cartesian) 31342 ------------------------------------------------------------------------------ 31343 Tag Description Shells Functions and Types 31344 ---------------- ------------------------------ ------ --------------------- 31345 Ne user specified 6 15 3s2p1d 31346 31347 31348 Caching 1-el integrals 31349 31350 General Information 31351 ------------------- 31352 SCF calculation type: DFT 31353 Wavefunction type: closed shell. 31354 No. of atoms : 1 31355 No. of electrons : 10 31356 Alpha electrons : 5 31357 Beta electrons : 5 31358 Charge : 0 31359 Spin multiplicity: 1 31360 Use of symmetry is: off; symmetry adaption is: off 31361 Maximum number of iterations: 30 31362 AO basis - number of functions: 15 31363 number of shells: 6 31364 Convergence on energy requested: 1.00D-06 31365 Convergence on density requested: 1.00D-05 31366 Convergence on gradient requested: 5.00D-04 31367 31368 XC Information 31369 -------------- 31370 Slater Exchange Functional 1.000 local 31371 VWN V Correlation Functional 1.000 local 31372 31373 Grid Information 31374 ---------------- 31375 Grid used for XC integration: medium 31376 Radial quadrature: Mura-Knowles 31377 Angular quadrature: Lebedev. 31378 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 31379 --- ---------- --------- --------- --------- 31380 Ne 0.50 49 3.0 434 31381 Grid pruning is: on 31382 Number of quadrature shells: 49 31383 Spatial weights used: Erf1 31384 31385 Convergence Information 31386 ----------------------- 31387 Convergence aids based upon iterative change in 31388 total energy or number of iterations. 31389 Levelshifting, if invoked, occurs when the 31390 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 31391 DIIS, if invoked, will attempt to extrapolate 31392 using up to (NFOCK): 10 stored Fock matrices. 31393 31394 Damping( 0%) Levelshifting(0.5) DIIS 31395 --------------- ------------------- --------------- 31396 dE on: start ASAP start 31397 dE off: 2 iters 30 iters 30 iters 31398 31399 31400 Screening Tolerance Information 31401 ------------------------------- 31402 Density screening/tol_rho: 1.00D-10 31403 AO Gaussian exp screening on grid/accAOfunc: 14 31404 CD Gaussian exp screening on grid/accCDfunc: 20 31405 XC Gaussian exp screening on grid/accXCfunc: 20 31406 Schwarz screening/accCoul: 1.00D-08 31407 31408 ================================== 31409 === Current Density Functional === 31410 ================================== 31411 31412 0.28000000 Hartree-Fock Exchange 31413 1.00000000 M05 (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 31414 31415 Superposition of Atomic Density Guess 31416 ------------------------------------- 31417 31418 Sum of atomic energies: -128.50462544 31419 31420 Non-variational initial energy 31421 ------------------------------ 31422 31423 Total energy = -128.504625 31424 1-e energy = -182.542959 31425 2-e energy = 54.038334 31426 HOMO = -0.852610 31427 LUMO = 1.078259 31428 31429 Time after variat. SCF: 11.3 31430 Time prior to 1st pass: 11.3 31431 31432 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 31433 Record size in doubles = 12289 No. of grid_pts per rec = 3070 31434 Max. records in memory = 3 Max. recs in file = 253312716 31435 31436 31437 Memory utilization after 1st SCF pass: 31438 Heap Space remaining (MW): 13.07 13069003 31439 Stack Space remaining (MW): 13.11 13107024 31440 31441 convergence iter energy DeltaE RMS-Dens Diis-err time 31442 ---------------- ----- ----------------- --------- --------- --------- ------ 31443 d= 0,ls=0.0,diis 1 -128.9251396913 -1.29D+02 1.60D-03 3.05D-02 11.3 31444 d= 0,ls=0.0,diis 2 -128.9253825850 -2.43D-04 6.28D-04 1.87D-04 11.3 31445 d= 0,ls=0.0,diis 3 -128.9253838854 -1.30D-06 3.20D-04 1.53D-04 11.3 31446 d= 0,ls=0.0,diis 4 -128.9253949930 -1.11D-05 7.36D-06 1.02D-07 11.4 31447 d= 0,ls=0.0,diis 5 -128.9253949998 -6.78D-09 7.51D-08 9.73D-12 11.4 31448 31449 31450 Total DFT energy = -128.925394999798 31451 One electron energy = -182.519282374396 31452 Coulomb energy = 66.072218353612 31453 Exchange-Corr. energy = -12.478330979014 31454 Nuclear repulsion energy = 0.000000000000 31455 31456 Numeric. integr. density = 9.999999388827 31457 31458 Total iterative time = 0.1s 31459 31460 31461 31462 DFT Final Molecular Orbital Analysis 31463 ------------------------------------ 31464 31465 Vector 1 Occ=2.000000D+00 E=-3.101721D+01 31466 MO Center= 1.6D-18, 4.3D-18, 2.4D-18, r^2= 9.5D-03 31467 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31468 ----- ------------ --------------- ----- ------------ --------------- 31469 1 0.999582 1 Ne s 31470 31471 Vector 2 Occ=2.000000D+00 E=-1.496843D+00 31472 MO Center= 5.6D-17, -5.5D-17, -2.6D-17, r^2= 2.7D-01 31473 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31474 ----- ------------ --------------- ----- ------------ --------------- 31475 2 0.576348 1 Ne s 3 0.503463 1 Ne s 31476 1 -0.258619 1 Ne s 31477 31478 Vector 3 Occ=2.000000D+00 E=-5.840727D-01 31479 MO Center= -3.1D-17, -2.9D-18, 1.3D-17, r^2= 3.5D-01 31480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31481 ----- ------------ --------------- ----- ------------ --------------- 31482 4 0.611375 1 Ne px 5 -0.458186 1 Ne py 31483 6 0.256766 1 Ne pz 7 0.248885 1 Ne px 31484 8 -0.186523 1 Ne py 31485 31486 Vector 4 Occ=2.000000D+00 E=-5.840727D-01 31487 MO Center= 3.1D-17, -1.3D-17, 8.3D-17, r^2= 3.5D-01 31488 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31489 ----- ------------ --------------- ----- ------------ --------------- 31490 6 0.656601 1 Ne pz 5 0.462103 1 Ne py 31491 9 0.267296 1 Ne pz 8 0.188118 1 Ne py 31492 31493 Vector 5 Occ=2.000000D+00 E=-5.840727D-01 31494 MO Center= 1.1D-17, -5.6D-17, 1.1D-17, r^2= 3.5D-01 31495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31496 ----- ------------ --------------- ----- ------------ --------------- 31497 4 0.520466 1 Ne px 5 0.475572 1 Ne py 31498 6 -0.390626 1 Ne pz 7 0.211877 1 Ne px 31499 8 0.193601 1 Ne py 9 -0.159020 1 Ne pz 31500 31501 Vector 6 Occ=0.000000D+00 E= 8.617573D-01 31502 MO Center= 1.6D-16, 7.6D-17, -5.0D-16, r^2= 1.1D+00 31503 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31504 ----- ------------ --------------- ----- ------------ --------------- 31505 9 1.022655 1 Ne pz 6 -0.746176 1 Ne pz 31506 7 -0.333809 1 Ne px 4 0.243562 1 Ne px 31507 31508 Vector 7 Occ=0.000000D+00 E= 8.617573D-01 31509 MO Center= -8.5D-17, -1.8D-16, 1.7D-17, r^2= 1.1D+00 31510 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31511 ----- ------------ --------------- ----- ------------ --------------- 31512 8 0.922170 1 Ne py 5 -0.672858 1 Ne py 31513 7 0.515783 1 Ne px 4 -0.376339 1 Ne px 31514 9 0.206399 1 Ne pz 6 -0.150598 1 Ne pz 31515 31516 Vector 8 Occ=0.000000D+00 E= 8.617573D-01 31517 MO Center= 3.8D-16, -2.0D-16, 7.0D-17, r^2= 1.1D+00 31518 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31519 ----- ------------ --------------- ----- ------------ --------------- 31520 7 0.884064 1 Ne px 4 -0.645054 1 Ne px 31521 8 -0.553943 1 Ne py 5 0.404182 1 Ne py 31522 9 0.265721 1 Ne pz 6 -0.193882 1 Ne pz 31523 31524 Vector 9 Occ=0.000000D+00 E= 1.118465D+00 31525 MO Center= -5.4D-16, 4.7D-16, 4.7D-16, r^2= 9.3D-01 31526 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31527 ----- ------------ --------------- ----- ------------ --------------- 31528 3 2.647019 1 Ne s 2 -1.471713 1 Ne s 31529 10 -0.558078 1 Ne dxx 13 -0.558078 1 Ne dyy 31530 15 -0.558078 1 Ne dzz 31531 31532 Vector 10 Occ=0.000000D+00 E= 2.711185D+00 31533 MO Center= 2.2D-17, 3.2D-17, 4.9D-17, r^2= 4.1D-01 31534 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31535 ----- ------------ --------------- ----- ------------ --------------- 31536 14 1.153664 1 Ne dyz 10 -0.624613 1 Ne dxx 31537 13 0.616167 1 Ne dyy 12 0.348376 1 Ne dxz 31538 31539 Vector 11 Occ=0.000000D+00 E= 2.711185D+00 31540 MO Center= -6.5D-17, -6.5D-17, -4.1D-17, r^2= 4.1D-01 31541 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31542 ----- ------------ --------------- ----- ------------ --------------- 31543 14 1.180429 1 Ne dyz 13 -0.619344 1 Ne dyy 31544 10 0.577005 1 Ne dxx 12 0.385909 1 Ne dxz 31545 31546 Vector 12 Occ=0.000000D+00 E= 2.711185D+00 31547 MO Center= 8.0D-18, -6.9D-17, 6.6D-17, r^2= 4.1D-01 31548 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31549 ----- ------------ --------------- ----- ------------ --------------- 31550 11 1.367635 1 Ne dxy 12 -1.015479 1 Ne dxz 31551 14 0.286362 1 Ne dyz 31552 31553 Vector 13 Occ=0.000000D+00 E= 2.711185D+00 31554 MO Center= 1.5D-16, -7.6D-17, -7.8D-17, r^2= 4.1D-01 31555 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31556 ----- ------------ --------------- ----- ------------ --------------- 31557 12 1.303222 1 Ne dxz 11 1.045851 1 Ne dxy 31558 14 -0.434200 1 Ne dyz 31559 31560 Vector 14 Occ=0.000000D+00 E= 2.711185D+00 31561 MO Center= 2.0D-17, -5.0D-17, 4.0D-17, r^2= 4.1D-01 31562 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31563 ----- ------------ --------------- ----- ------------ --------------- 31564 15 0.997593 1 Ne dzz 10 -0.523259 1 Ne dxx 31565 13 -0.474334 1 Ne dyy 31566 31567 Vector 15 Occ=0.000000D+00 E= 4.927563D+00 31568 MO Center= 3.3D-18, -1.4D-17, 4.6D-18, r^2= 5.5D-01 31569 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31570 ----- ------------ --------------- ----- ------------ --------------- 31571 3 2.629725 1 Ne s 10 -1.411765 1 Ne dxx 31572 13 -1.411765 1 Ne dyy 15 -1.411765 1 Ne dzz 31573 1 -0.439390 1 Ne s 2 0.405807 1 Ne s 31574 31575 ----------------------- 31576 Performance information 31577 ----------------------- 31578 31579 Timer overhead = 3.00D-07 seconds/call 31580 31581 Nr. of calls CPU time (s) Wall time (s) GFlops 31582 --------------- ------------------- ------------------------------ ------------------- 31583Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 31584dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.23E-4 2.24E-4 4.49E-5 0.0 0.0 0.0 31585dft: gues 1 1 1 2.20E-2 2.22E-2 2.30E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 31586dft: xc 5 5 5 7.80E-2 8.05E-2 8.30E-2 8.53E-2 8.53E-2 8.53E-2 1.71E-2 0.0 0.0 0.0 31587dft:xcrho 30 42 50 7.00E-3 1.05E-2 1.30E-2 1.09E-2 1.12E-2 1.16E-2 2.33E-4 0.0 0.0 0.0 31588dft:tabcd 30 42 50 5.00E-3 8.25E-3 1.10E-2 7.62E-3 8.13E-3 8.92E-3 1.78E-4 0.0 0.0 0.0 31589dft:ebf 30 42 50 4.00E-3 6.50E-3 8.00E-3 6.20E-3 6.42E-3 6.86E-3 1.37E-4 0.0 0.0 0.0 31590dft:excf 30 42 50 1.20E-2 1.50E-2 1.80E-2 1.41E-2 1.45E-2 1.50E-2 3.00E-4 0.0 0.0 0.0 31591dft:diag 6 6 6 0.0 0.0 0.0 2.95E-4 2.96E-4 2.99E-4 4.98E-5 0.0 0.0 0.0 31592dft:vcoul 5 5 5 0.0 0.0 0.0 3.65E-5 3.74E-5 3.84E-5 7.68E-6 0.0 0.0 0.0 31593dft:bld12 5 5 5 0.0 0.0 0.0 4.70E-4 4.71E-4 4.72E-4 9.45E-5 0.0 0.0 0.0 31594dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.72E-3 1.72E-3 1.72E-3 3.44E-4 0.0 0.0 0.0 31595dft:fockb 5 5 5 7.80E-2 8.05E-2 8.30E-2 8.58E-2 8.58E-2 8.58E-2 1.72E-2 0.0 0.0 0.0 31596dft:dgemm 41 41 41 0.0 0.0 0.0 1.02E-3 1.05E-3 1.06E-3 2.59E-5 0.0 0.0 0.0 31597dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 2.43E-3 2.43E-3 2.43E-3 2.43E-3 0.0 0.0 0.0 31598dft:scf 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 31599dft:total 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 31600 31601 The average no. of pstat calls per process was 2.49D+02 31602 with a timing overhead of 7.47D-05s 31603 31604 31605 Task times cpu: 0.1s wall: 0.1s 31606 31607 31608 NWChem Input Module 31609 ------------------- 31610 31611 31612 31613 NWChem DFT Module 31614 ----------------- 31615 31616 31617 31618 31619 Summary of "ao basis" -> "ao basis" (cartesian) 31620 ------------------------------------------------------------------------------ 31621 Tag Description Shells Functions and Types 31622 ---------------- ------------------------------ ------ --------------------- 31623 Ne user specified 6 15 3s2p1d 31624 31625 31626 Caching 1-el integrals 31627 31628 General Information 31629 ------------------- 31630 SCF calculation type: DFT 31631 Wavefunction type: closed shell. 31632 No. of atoms : 1 31633 No. of electrons : 10 31634 Alpha electrons : 5 31635 Beta electrons : 5 31636 Charge : 0 31637 Spin multiplicity: 1 31638 Use of symmetry is: off; symmetry adaption is: off 31639 Maximum number of iterations: 30 31640 AO basis - number of functions: 15 31641 number of shells: 6 31642 Convergence on energy requested: 1.00D-06 31643 Convergence on density requested: 1.00D-05 31644 Convergence on gradient requested: 5.00D-04 31645 31646 XC Information 31647 -------------- 31648 Slater Exchange Functional 1.000 local 31649 VWN V Correlation Functional 1.000 local 31650 31651 Grid Information 31652 ---------------- 31653 Grid used for XC integration: medium 31654 Radial quadrature: Mura-Knowles 31655 Angular quadrature: Lebedev. 31656 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 31657 --- ---------- --------- --------- --------- 31658 Ne 0.50 49 3.0 434 31659 Grid pruning is: on 31660 Number of quadrature shells: 49 31661 Spatial weights used: Erf1 31662 31663 Convergence Information 31664 ----------------------- 31665 Convergence aids based upon iterative change in 31666 total energy or number of iterations. 31667 Levelshifting, if invoked, occurs when the 31668 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 31669 DIIS, if invoked, will attempt to extrapolate 31670 using up to (NFOCK): 10 stored Fock matrices. 31671 31672 Damping( 0%) Levelshifting(0.5) DIIS 31673 --------------- ------------------- --------------- 31674 dE on: start ASAP start 31675 dE off: 2 iters 30 iters 30 iters 31676 31677 31678 Screening Tolerance Information 31679 ------------------------------- 31680 Density screening/tol_rho: 1.00D-10 31681 AO Gaussian exp screening on grid/accAOfunc: 14 31682 CD Gaussian exp screening on grid/accCDfunc: 20 31683 XC Gaussian exp screening on grid/accXCfunc: 20 31684 Schwarz screening/accCoul: 1.00D-08 31685 31686 ================================== 31687 === Current Density Functional === 31688 ================================== 31689 31690 0.56000000 Hartree-Fock Exchange 31691 1.00000000 M05-2X (Y Zhao, NE Schultz, DG Truhlar, J.Chem.Phys. 123, 161103 (2005) doi:10.1063/1.2126975) 31692 31693 Superposition of Atomic Density Guess 31694 ------------------------------------- 31695 31696 Sum of atomic energies: -128.50462544 31697 31698 Non-variational initial energy 31699 ------------------------------ 31700 31701 Total energy = -128.504625 31702 1-e energy = -182.542959 31703 2-e energy = 54.038334 31704 HOMO = -0.852610 31705 LUMO = 1.078259 31706 31707 Time after variat. SCF: 11.4 31708 Time prior to 1st pass: 11.4 31709 31710 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 31711 Record size in doubles = 12289 No. of grid_pts per rec = 3070 31712 Max. records in memory = 3 Max. recs in file = 253312716 31713 31714 31715 Memory utilization after 1st SCF pass: 31716 Heap Space remaining (MW): 13.07 13069003 31717 Stack Space remaining (MW): 13.11 13107024 31718 31719 convergence iter energy DeltaE RMS-Dens Diis-err time 31720 ---------------- ----- ----------------- --------- --------- --------- ------ 31721 d= 0,ls=0.0,diis 1 -128.9359690882 -1.29D+02 7.25D-03 2.90D-02 11.4 31722 d= 0,ls=0.0,diis 2 -128.9369471149 -9.78D-04 2.44D-03 5.27D-03 11.5 31723 d= 0,ls=0.0,diis 3 -128.9372892279 -3.42D-04 6.70D-04 7.63D-04 11.5 31724 d= 0,ls=0.0,diis 4 -128.9373388006 -4.96D-05 2.65D-05 6.00D-07 11.5 31725 d= 0,ls=0.0,diis 5 -128.9373388384 -3.78D-08 1.81D-07 6.50D-11 11.5 31726 31727 31728 Total DFT energy = -128.937338838432 31729 One electron energy = -182.350195962453 31730 Coulomb energy = 65.877960339389 31731 Exchange-Corr. energy = -12.465103215368 31732 Nuclear repulsion energy = 0.000000000000 31733 31734 Numeric. integr. density = 9.999999381347 31735 31736 Total iterative time = 0.1s 31737 31738 31739 31740 DFT Final Molecular Orbital Analysis 31741 ------------------------------------ 31742 31743 Vector 1 Occ=2.000000D+00 E=-3.164902D+01 31744 MO Center= 5.6D-19, 3.5D-18, -1.0D-19, r^2= 9.5D-03 31745 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31746 ----- ------------ --------------- ----- ------------ --------------- 31747 1 0.999939 1 Ne s 31748 31749 Vector 2 Occ=2.000000D+00 E=-1.620621D+00 31750 MO Center= 3.5D-17, -9.6D-17, -2.3D-17, r^2= 2.8D-01 31751 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31752 ----- ------------ --------------- ----- ------------ --------------- 31753 2 0.557576 1 Ne s 3 0.532575 1 Ne s 31754 1 -0.257427 1 Ne s 31755 31756 Vector 3 Occ=2.000000D+00 E=-6.956584D-01 31757 MO Center= -4.0D-17, 8.0D-17, -9.6D-17, r^2= 3.5D-01 31758 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31759 ----- ------------ --------------- ----- ------------ --------------- 31760 5 0.552328 1 Ne py 6 -0.551604 1 Ne pz 31761 8 0.226601 1 Ne py 9 -0.226304 1 Ne pz 31762 4 -0.194917 1 Ne px 31763 31764 Vector 4 Occ=2.000000D+00 E=-6.956584D-01 31765 MO Center= 3.2D-19, 6.5D-19, -1.6D-17, r^2= 3.5D-01 31766 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31767 ----- ------------ --------------- ----- ------------ --------------- 31768 6 0.583850 1 Ne pz 5 0.497175 1 Ne py 31769 4 -0.243438 1 Ne px 9 0.239534 1 Ne pz 31770 8 0.203974 1 Ne py 31771 31772 Vector 5 Occ=2.000000D+00 E=-6.956584D-01 31773 MO Center= 6.1D-17, -5.5D-18, 3.4D-17, r^2= 3.5D-01 31774 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31775 ----- ------------ --------------- ----- ------------ --------------- 31776 4 0.741668 1 Ne px 5 0.308345 1 Ne py 31777 7 0.304281 1 Ne px 31778 31779 Vector 6 Occ=0.000000D+00 E= 9.113079D-01 31780 MO Center= -5.9D-16, 1.1D-16, 8.2D-17, r^2= 1.1D+00 31781 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31782 ----- ------------ --------------- ----- ------------ --------------- 31783 7 1.040857 1 Ne px 4 -0.761308 1 Ne px 31784 8 -0.249654 1 Ne py 5 0.182603 1 Ne py 31785 31786 Vector 7 Occ=0.000000D+00 E= 9.113079D-01 31787 MO Center= -1.9D-17, 1.9D-17, -1.1D-16, r^2= 1.1D+00 31788 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31789 ----- ------------ --------------- ----- ------------ --------------- 31790 9 1.020044 1 Ne pz 6 -0.746084 1 Ne pz 31791 8 0.292712 1 Ne py 5 -0.214096 1 Ne py 31792 7 0.177665 1 Ne px 31793 31794 Vector 8 Occ=0.000000D+00 E= 9.113079D-01 31795 MO Center= -7.1D-17, -2.4D-16, 7.2D-17, r^2= 1.1D+00 31796 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31797 ----- ------------ --------------- ----- ------------ --------------- 31798 8 1.004852 1 Ne py 5 -0.734972 1 Ne py 31799 9 -0.324380 1 Ne pz 6 0.237259 1 Ne pz 31800 7 0.206847 1 Ne px 4 -0.151292 1 Ne px 31801 31802 Vector 9 Occ=0.000000D+00 E= 1.189508D+00 31803 MO Center= 5.9D-16, 1.3D-16, -1.4D-16, r^2= 9.3D-01 31804 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31805 ----- ------------ --------------- ----- ------------ --------------- 31806 3 2.637551 1 Ne s 2 -1.479194 1 Ne s 31807 10 -0.556493 1 Ne dxx 13 -0.556493 1 Ne dyy 31808 15 -0.556493 1 Ne dzz 31809 31810 Vector 10 Occ=0.000000D+00 E= 2.762186D+00 31811 MO Center= 3.9D-17, -2.7D-17, 1.5D-17, r^2= 4.1D-01 31812 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31813 ----- ------------ --------------- ----- ------------ --------------- 31814 12 1.225629 1 Ne dxz 14 -0.688496 1 Ne dyz 31815 10 -0.581711 1 Ne dxx 15 0.337165 1 Ne dzz 31816 13 0.244546 1 Ne dyy 31817 31818 Vector 11 Occ=0.000000D+00 E= 2.762186D+00 31819 MO Center= 1.2D-17, 8.7D-17, 2.0D-17, r^2= 4.1D-01 31820 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31821 ----- ------------ --------------- ----- ------------ --------------- 31822 13 0.885958 1 Ne dyy 10 -0.630247 1 Ne dxx 31823 12 -0.602541 1 Ne dxz 14 0.370497 1 Ne dyz 31824 15 -0.255711 1 Ne dzz 31825 31826 Vector 12 Occ=0.000000D+00 E= 2.762186D+00 31827 MO Center= -9.2D-17, 1.1D-16, -8.1D-17, r^2= 4.1D-01 31828 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31829 ----- ------------ --------------- ----- ------------ --------------- 31830 11 1.123688 1 Ne dxy 14 0.837406 1 Ne dyz 31831 15 0.582284 1 Ne dzz 10 -0.343780 1 Ne dxx 31832 13 -0.238504 1 Ne dyy 31833 31834 Vector 13 Occ=0.000000D+00 E= 2.762186D+00 31835 MO Center= 1.9D-16, 2.1D-16, 4.9D-17, r^2= 4.1D-01 31836 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31837 ----- ------------ --------------- ----- ------------ --------------- 31838 11 1.130644 1 Ne dxy 15 -0.679920 1 Ne dzz 31839 12 0.574927 1 Ne dxz 10 0.368567 1 Ne dxx 31840 13 0.311353 1 Ne dyy 31841 31842 Vector 14 Occ=0.000000D+00 E= 2.762186D+00 31843 MO Center= -3.3D-17, -1.2D-16, 6.3D-17, r^2= 4.1D-01 31844 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31845 ----- ------------ --------------- ----- ------------ --------------- 31846 14 1.298654 1 Ne dyz 12 0.892417 1 Ne dxz 31847 11 -0.673996 1 Ne dxy 31848 31849 Vector 15 Occ=0.000000D+00 E= 4.885828D+00 31850 MO Center= 3.3D-17, -1.5D-17, -7.5D-18, r^2= 5.5D-01 31851 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 31852 ----- ------------ --------------- ----- ------------ --------------- 31853 3 2.633500 1 Ne s 10 -1.412406 1 Ne dxx 31854 13 -1.412406 1 Ne dyy 15 -1.412406 1 Ne dzz 31855 1 -0.439261 1 Ne s 2 0.404848 1 Ne s 31856 31857 ----------------------- 31858 Performance information 31859 ----------------------- 31860 31861 Timer overhead = 3.00D-07 seconds/call 31862 31863 Nr. of calls CPU time (s) Wall time (s) GFlops 31864 --------------- ------------------- ------------------------------ ------------------- 31865Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 31866dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.24E-4 2.25E-4 4.50E-5 0.0 0.0 0.0 31867dft: gues 1 1 1 2.20E-2 2.25E-2 2.40E-2 2.36E-2 2.36E-2 2.36E-2 2.36E-2 0.0 0.0 0.0 31868dft: xc 5 5 5 7.80E-2 8.05E-2 8.20E-2 8.48E-2 8.48E-2 8.48E-2 1.70E-2 0.0 0.0 0.0 31869dft:xcrho 35 42 50 1.00E-2 1.05E-2 1.20E-2 1.04E-2 1.12E-2 1.18E-2 2.36E-4 0.0 0.0 0.0 31870dft:tabcd 35 42 50 7.00E-3 7.50E-3 9.00E-3 7.43E-3 7.78E-3 8.10E-3 1.62E-4 0.0 0.0 0.0 31871dft:ebf 35 42 50 5.00E-3 6.25E-3 8.00E-3 5.80E-3 6.40E-3 6.92E-3 1.38E-4 0.0 0.0 0.0 31872dft:excf 35 42 50 1.20E-2 1.42E-2 1.60E-2 1.35E-2 1.44E-2 1.51E-2 3.02E-4 0.0 0.0 0.0 31873dft:diag 6 6 6 0.0 0.0 0.0 2.93E-4 2.94E-4 2.95E-4 4.92E-5 0.0 0.0 0.0 31874dft:vcoul 5 5 5 0.0 0.0 0.0 3.81E-5 3.96E-5 4.20E-5 8.39E-6 0.0 0.0 0.0 31875dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 4.76E-4 4.76E-4 4.76E-4 9.52E-5 0.0 0.0 0.0 31876dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.69E-3 1.69E-3 1.69E-3 3.37E-4 0.0 0.0 0.0 31877dft:fockb 5 5 5 7.80E-2 8.05E-2 8.20E-2 8.52E-2 8.53E-2 8.53E-2 1.71E-2 0.0 0.0 0.0 31878dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 9.97E-4 1.04E-3 1.05E-3 2.57E-5 0.0 0.0 0.0 31879dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.49E-3 2.49E-3 2.49E-3 2.49E-3 0.0 0.0 0.0 31880dft:scf 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 31881dft:total 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 31882 31883 The average no. of pstat calls per process was 2.49D+02 31884 with a timing overhead of 7.47D-05s 31885 31886 31887 Task times cpu: 0.1s wall: 0.1s 31888 31889 31890 NWChem Input Module 31891 ------------------- 31892 31893 31894 31895 NWChem DFT Module 31896 ----------------- 31897 31898 31899 31900 31901 Summary of "ao basis" -> "ao basis" (cartesian) 31902 ------------------------------------------------------------------------------ 31903 Tag Description Shells Functions and Types 31904 ---------------- ------------------------------ ------ --------------------- 31905 Ne user specified 6 15 3s2p1d 31906 31907 31908 Caching 1-el integrals 31909 31910 General Information 31911 ------------------- 31912 SCF calculation type: DFT 31913 Wavefunction type: closed shell. 31914 No. of atoms : 1 31915 No. of electrons : 10 31916 Alpha electrons : 5 31917 Beta electrons : 5 31918 Charge : 0 31919 Spin multiplicity: 1 31920 Use of symmetry is: off; symmetry adaption is: off 31921 Maximum number of iterations: 30 31922 AO basis - number of functions: 15 31923 number of shells: 6 31924 Convergence on energy requested: 1.00D-06 31925 Convergence on density requested: 1.00D-05 31926 Convergence on gradient requested: 5.00D-04 31927 31928 XC Information 31929 -------------- 31930 Slater Exchange Functional 1.000 local 31931 VWN V Correlation Functional 1.000 local 31932 31933 Grid Information 31934 ---------------- 31935 Grid used for XC integration: medium 31936 Radial quadrature: Mura-Knowles 31937 Angular quadrature: Lebedev. 31938 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 31939 --- ---------- --------- --------- --------- 31940 Ne 0.50 49 3.0 434 31941 Grid pruning is: on 31942 Number of quadrature shells: 49 31943 Spatial weights used: Erf1 31944 31945 Convergence Information 31946 ----------------------- 31947 Convergence aids based upon iterative change in 31948 total energy or number of iterations. 31949 Levelshifting, if invoked, occurs when the 31950 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 31951 DIIS, if invoked, will attempt to extrapolate 31952 using up to (NFOCK): 10 stored Fock matrices. 31953 31954 Damping( 0%) Levelshifting(0.5) DIIS 31955 --------------- ------------------- --------------- 31956 dE on: start ASAP start 31957 dE off: 2 iters 30 iters 30 iters 31958 31959 31960 Screening Tolerance Information 31961 ------------------------------- 31962 Density screening/tol_rho: 1.00D-10 31963 AO Gaussian exp screening on grid/accAOfunc: 14 31964 CD Gaussian exp screening on grid/accCDfunc: 20 31965 XC Gaussian exp screening on grid/accXCfunc: 20 31966 Schwarz screening/accCoul: 1.00D-08 31967 31968 ================================== 31969 === Current Density Functional === 31970 ================================== 31971 31972 0.27000000 Hartree-Fock Exchange 31973 1.00000000 M06 (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 31974 31975 Superposition of Atomic Density Guess 31976 ------------------------------------- 31977 31978 Sum of atomic energies: -128.50462544 31979 31980 Non-variational initial energy 31981 ------------------------------ 31982 31983 Total energy = -128.504625 31984 1-e energy = -182.542959 31985 2-e energy = 54.038334 31986 HOMO = -0.852610 31987 LUMO = 1.078259 31988 31989 Time after variat. SCF: 11.5 31990 Time prior to 1st pass: 11.5 31991 31992 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 31993 Record size in doubles = 12289 No. of grid_pts per rec = 3070 31994 Max. records in memory = 3 Max. recs in file = 253312716 31995 31996 31997 Memory utilization after 1st SCF pass: 31998 Heap Space remaining (MW): 13.07 13069003 31999 Stack Space remaining (MW): 13.11 13107024 32000 32001 convergence iter energy DeltaE RMS-Dens Diis-err time 32002 ---------------- ----- ----------------- --------- --------- --------- ------ 32003 d= 0,ls=0.0,diis 1 -128.9142700911 -1.29D+02 2.93D-03 5.86D-02 11.6 32004 d= 0,ls=0.0,diis 2 -128.9147937256 -5.24D-04 7.39D-04 2.70D-04 11.6 32005 d= 0,ls=0.0,diis 3 -128.9147958549 -2.13D-06 3.83D-04 2.09D-04 11.6 32006 d= 0,ls=0.0,diis 4 -128.9148110842 -1.52D-05 1.27D-05 3.01D-07 11.6 32007 d= 0,ls=0.0,diis 5 -128.9148111042 -2.00D-08 1.50D-07 3.61D-11 11.6 32008 32009 32010 Total DFT energy = -128.914811104203 32011 One electron energy = -182.511454706332 32012 Coulomb energy = 66.062121716328 32013 Exchange-Corr. energy = -12.465478114199 32014 Nuclear repulsion energy = 0.000000000000 32015 32016 Numeric. integr. density = 9.999999388436 32017 32018 Total iterative time = 0.1s 32019 32020 32021 32022 DFT Final Molecular Orbital Analysis 32023 ------------------------------------ 32024 32025 Vector 1 Occ=2.000000D+00 E=-3.106346D+01 32026 MO Center= 6.7D-18, 5.5D-18, -2.6D-18, r^2= 9.5D-03 32027 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32028 ----- ------------ --------------- ----- ------------ --------------- 32029 1 0.999178 1 Ne s 32030 32031 Vector 2 Occ=2.000000D+00 E=-1.501168D+00 32032 MO Center= -4.5D-17, -5.7D-17, -3.0D-17, r^2= 2.7D-01 32033 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32034 ----- ------------ --------------- ----- ------------ --------------- 32035 2 0.574793 1 Ne s 3 0.510791 1 Ne s 32036 1 -0.259817 1 Ne s 32037 32038 Vector 3 Occ=2.000000D+00 E=-5.888929D-01 32039 MO Center= 2.2D-17, 3.3D-17, -6.6D-18, r^2= 3.5D-01 32040 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32041 ----- ------------ --------------- ----- ------------ --------------- 32042 5 0.611475 1 Ne py 4 0.458400 1 Ne px 32043 6 0.255925 1 Ne pz 8 0.249020 1 Ne py 32044 7 0.186681 1 Ne px 32045 32046 Vector 4 Occ=2.000000D+00 E=-5.888929D-01 32047 MO Center= -9.1D-18, -2.0D-17, 2.1D-17, r^2= 3.5D-01 32048 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32049 ----- ------------ --------------- ----- ------------ --------------- 32050 4 0.561550 1 Ne px 5 -0.523559 1 Ne py 32051 6 0.245106 1 Ne pz 7 0.228688 1 Ne px 32052 8 -0.213217 1 Ne py 32053 32054 Vector 5 Occ=2.000000D+00 E=-5.888929D-01 32055 MO Center= -2.8D-17, 7.6D-18, 3.2D-18, r^2= 3.5D-01 32056 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32057 ----- ------------ --------------- ----- ------------ --------------- 32058 6 0.723848 1 Ne pz 4 -0.352222 1 Ne px 32059 9 0.294783 1 Ne pz 32060 32061 Vector 6 Occ=0.000000D+00 E= 8.524667D-01 32062 MO Center= 1.8D-17, -5.3D-17, -5.4D-17, r^2= 1.1D+00 32063 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32064 ----- ------------ --------------- ----- ------------ --------------- 32065 7 1.049988 1 Ne px 4 -0.766210 1 Ne px 32066 8 -0.237192 1 Ne py 5 0.173087 1 Ne py 32067 32068 Vector 7 Occ=0.000000D+00 E= 8.524667D-01 32069 MO Center= -5.3D-17, -3.0D-16, 7.7D-18, r^2= 1.1D+00 32070 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32071 ----- ------------ --------------- ----- ------------ --------------- 32072 8 1.049938 1 Ne py 5 -0.766174 1 Ne py 32073 7 0.237405 1 Ne px 4 -0.173242 1 Ne px 32074 32075 Vector 8 Occ=0.000000D+00 E= 8.524667D-01 32076 MO Center= 1.5D-18, 2.4D-17, 2.8D-16, r^2= 1.1D+00 32077 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32078 ----- ------------ --------------- ----- ------------ --------------- 32079 9 1.076335 1 Ne pz 6 -0.785436 1 Ne pz 32080 32081 Vector 9 Occ=0.000000D+00 E= 1.086221D+00 32082 MO Center= -4.4D-17, 3.1D-16, -4.1D-16, r^2= 9.4D-01 32083 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32084 ----- ------------ --------------- ----- ------------ --------------- 32085 3 2.655594 1 Ne s 2 -1.471087 1 Ne s 32086 10 -0.563085 1 Ne dxx 13 -0.563085 1 Ne dyy 32087 15 -0.563085 1 Ne dzz 32088 32089 Vector 10 Occ=0.000000D+00 E= 2.714853D+00 32090 MO Center= -1.5D-16, 1.4D-16, -5.0D-17, r^2= 4.1D-01 32091 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32092 ----- ------------ --------------- ----- ------------ --------------- 32093 12 1.290461 1 Ne dxz 11 -0.826233 1 Ne dxy 32094 14 -0.796053 1 Ne dyz 32095 32096 Vector 11 Occ=0.000000D+00 E= 2.714853D+00 32097 MO Center= 1.4D-17, -5.0D-18, 4.3D-18, r^2= 4.1D-01 32098 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32099 ----- ------------ --------------- ----- ------------ --------------- 32100 14 1.279914 1 Ne dyz 12 1.020041 1 Ne dxz 32101 11 0.390497 1 Ne dxy 10 0.230916 1 Ne dxx 32102 13 -0.162582 1 Ne dyy 32103 32104 Vector 12 Occ=0.000000D+00 E= 2.714853D+00 32105 MO Center= 3.0D-16, 1.7D-16, 1.8D-17, r^2= 4.1D-01 32106 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32107 ----- ------------ --------------- ----- ------------ --------------- 32108 10 0.870446 1 Ne dxx 13 -0.732094 1 Ne dyy 32109 14 -0.478132 1 Ne dyz 11 0.338988 1 Ne dxy 32110 12 -0.175840 1 Ne dxz 32111 32112 Vector 13 Occ=0.000000D+00 E= 2.714853D+00 32113 MO Center= -1.5D-16, 2.0D-16, 1.1D-16, r^2= 4.1D-01 32114 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32115 ----- ------------ --------------- ----- ------------ --------------- 32116 11 1.414135 1 Ne dxy 14 -0.706563 1 Ne dyz 32117 12 0.513061 1 Ne dxz 13 0.271346 1 Ne dyy 32118 10 -0.200620 1 Ne dxx 32119 32120 Vector 14 Occ=0.000000D+00 E= 2.714853D+00 32121 MO Center= 2.7D-17, 5.7D-17, 9.8D-18, r^2= 4.1D-01 32122 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32123 ----- ------------ --------------- ----- ------------ --------------- 32124 15 0.983862 1 Ne dzz 13 -0.598619 1 Ne dyy 32125 10 -0.385243 1 Ne dxx 11 0.223965 1 Ne dxy 32126 32127 Vector 15 Occ=0.000000D+00 E= 4.956446D+00 32128 MO Center= -1.7D-17, 4.4D-17, -1.3D-17, r^2= 5.5D-01 32129 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32130 ----- ------------ --------------- ----- ------------ --------------- 32131 3 2.619650 1 Ne s 10 -1.409788 1 Ne dxx 32132 13 -1.409788 1 Ne dyy 15 -1.409788 1 Ne dzz 32133 1 -0.439602 1 Ne s 2 0.410243 1 Ne s 32134 32135 ----------------------- 32136 Performance information 32137 ----------------------- 32138 32139 Timer overhead = 5.00D-07 seconds/call 32140 32141 Nr. of calls CPU time (s) Wall time (s) GFlops 32142 --------------- ------------------- ------------------------------ ------------------- 32143Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 32144dft: 1-e 5 5 5 1.00E-3 1.00E-3 1.00E-3 2.31E-4 2.32E-4 2.32E-4 4.65E-5 0.0 0.0 0.0 32145dft: gues 1 1 1 2.20E-2 2.27E-2 2.40E-2 2.35E-2 2.35E-2 2.35E-2 2.35E-2 0.0 0.0 0.0 32146dft: xc 5 5 5 8.40E-2 8.52E-2 8.70E-2 8.92E-2 8.92E-2 8.92E-2 1.78E-2 0.0 0.0 0.0 32147dft:xcrho 30 42 50 1.00E-2 1.10E-2 1.20E-2 1.09E-2 1.11E-2 1.16E-2 2.32E-4 0.0 0.0 0.0 32148dft:tabcd 30 42 50 7.00E-3 9.00E-3 1.10E-2 7.60E-3 7.77E-3 8.04E-3 1.61E-4 0.0 0.0 0.0 32149dft:ebf 30 42 50 4.00E-3 5.75E-3 7.00E-3 6.07E-3 6.41E-3 7.18E-3 1.44E-4 0.0 0.0 0.0 32150dft:excf 30 42 50 1.40E-2 1.67E-2 1.90E-2 1.82E-2 1.86E-2 1.94E-2 3.87E-4 0.0 0.0 0.0 32151dft:diag 6 6 6 0.0 0.0 0.0 2.93E-4 2.95E-4 2.97E-4 4.95E-5 0.0 0.0 0.0 32152dft:vcoul 5 5 5 0.0 0.0 0.0 3.39E-5 3.58E-5 3.70E-5 7.39E-6 0.0 0.0 0.0 32153dft:bld12 5 5 5 0.0 0.0 0.0 4.75E-4 4.75E-4 4.75E-4 9.50E-5 0.0 0.0 0.0 32154dft:diis 5 5 5 9.99E-4 1.50E-3 2.00E-3 1.69E-3 1.69E-3 1.69E-3 3.39E-4 0.0 0.0 0.0 32155dft:fockb 5 5 5 8.50E-2 8.62E-2 8.80E-2 8.97E-2 8.97E-2 8.97E-2 1.79E-2 0.0 0.0 0.0 32156dft:dgemm 41 41 41 1.00E-3 1.50E-3 2.00E-3 1.00E-3 1.04E-3 1.06E-3 2.58E-5 0.0 0.0 0.0 32157dft:scfen 1 1 1 0.0 1.25E-3 2.00E-3 2.47E-3 2.47E-3 2.47E-3 2.47E-3 0.0 0.0 0.0 32158dft:scf 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 32159dft:total 1 1 1 0.12 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 32160 32161 The average no. of pstat calls per process was 2.49D+02 32162 with a timing overhead of 1.24D-04s 32163 32164 32165 Task times cpu: 0.1s wall: 0.1s 32166 32167 32168 NWChem Input Module 32169 ------------------- 32170 32171 32172 32173 NWChem DFT Module 32174 ----------------- 32175 32176 32177 32178 32179 Summary of "ao basis" -> "ao basis" (cartesian) 32180 ------------------------------------------------------------------------------ 32181 Tag Description Shells Functions and Types 32182 ---------------- ------------------------------ ------ --------------------- 32183 Ne user specified 6 15 3s2p1d 32184 32185 32186 Caching 1-el integrals 32187 32188 General Information 32189 ------------------- 32190 SCF calculation type: DFT 32191 Wavefunction type: closed shell. 32192 No. of atoms : 1 32193 No. of electrons : 10 32194 Alpha electrons : 5 32195 Beta electrons : 5 32196 Charge : 0 32197 Spin multiplicity: 1 32198 Use of symmetry is: off; symmetry adaption is: off 32199 Maximum number of iterations: 30 32200 AO basis - number of functions: 15 32201 number of shells: 6 32202 Convergence on energy requested: 1.00D-06 32203 Convergence on density requested: 1.00D-05 32204 Convergence on gradient requested: 5.00D-04 32205 32206 XC Information 32207 -------------- 32208 Slater Exchange Functional 1.000 local 32209 VWN V Correlation Functional 1.000 local 32210 32211 Grid Information 32212 ---------------- 32213 Grid used for XC integration: medium 32214 Radial quadrature: Mura-Knowles 32215 Angular quadrature: Lebedev. 32216 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 32217 --- ---------- --------- --------- --------- 32218 Ne 0.50 49 3.0 434 32219 Grid pruning is: on 32220 Number of quadrature shells: 49 32221 Spatial weights used: Erf1 32222 32223 Convergence Information 32224 ----------------------- 32225 Convergence aids based upon iterative change in 32226 total energy or number of iterations. 32227 Levelshifting, if invoked, occurs when the 32228 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 32229 DIIS, if invoked, will attempt to extrapolate 32230 using up to (NFOCK): 10 stored Fock matrices. 32231 32232 Damping( 0%) Levelshifting(0.5) DIIS 32233 --------------- ------------------- --------------- 32234 dE on: start ASAP start 32235 dE off: 2 iters 30 iters 30 iters 32236 32237 32238 Screening Tolerance Information 32239 ------------------------------- 32240 Density screening/tol_rho: 1.00D-10 32241 AO Gaussian exp screening on grid/accAOfunc: 14 32242 CD Gaussian exp screening on grid/accCDfunc: 20 32243 XC Gaussian exp screening on grid/accXCfunc: 20 32244 Schwarz screening/accCoul: 1.00D-08 32245 32246 ================================== 32247 === Current Density Functional === 32248 ================================== 32249 32250 1.00000000 M06-L (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 32251 32252 Superposition of Atomic Density Guess 32253 ------------------------------------- 32254 32255 Sum of atomic energies: -128.50462544 32256 32257 Non-variational initial energy 32258 ------------------------------ 32259 32260 Total energy = -128.504625 32261 1-e energy = -182.542959 32262 2-e energy = 54.038334 32263 HOMO = -0.852610 32264 LUMO = 1.078259 32265 32266 Time after variat. SCF: 11.7 32267 Time prior to 1st pass: 11.7 32268 32269 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 32270 Record size in doubles = 12289 No. of grid_pts per rec = 3070 32271 Max. records in memory = 3 Max. recs in file = 253312716 32272 32273 32274 Memory utilization after 1st SCF pass: 32275 Heap Space remaining (MW): 13.07 13069003 32276 Stack Space remaining (MW): 13.11 13107024 32277 32278 convergence iter energy DeltaE RMS-Dens Diis-err time 32279 ---------------- ----- ----------------- --------- --------- --------- ------ 32280 d= 0,ls=0.0,diis 1 -128.9164046160 -1.29D+02 4.12D-03 3.61D-02 11.7 32281 d= 0,ls=0.0,diis 2 -128.9170701642 -6.66D-04 2.46D-03 2.73D-03 11.7 32282 d= 0,ls=0.0,diis 3 -128.9171055326 -3.54D-05 1.20D-03 2.11D-03 11.7 32283 d= 0,ls=0.0,diis 4 -128.9172598780 -1.54D-04 1.38D-05 3.38D-07 11.7 32284 d= 0,ls=0.0,diis 5 -128.9172599007 -2.27D-08 5.17D-08 2.14D-12 11.8 32285 32286 32287 Total DFT energy = -128.917259900733 32288 One electron energy = -182.436510125743 32289 Coulomb energy = 65.979971263045 32290 Exchange-Corr. energy = -12.460721038036 32291 Nuclear repulsion energy = 0.000000000000 32292 32293 Numeric. integr. density = 9.999999372032 32294 32295 Total iterative time = 0.1s 32296 32297 32298 32299 DFT Final Molecular Orbital Analysis 32300 ------------------------------------ 32301 32302 Vector 1 Occ=2.000000D+00 E=-3.075489D+01 32303 MO Center= 2.5D-19, 3.1D-18, -1.9D-19, r^2= 9.5D-03 32304 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32305 ----- ------------ --------------- ----- ------------ --------------- 32306 1 0.999656 1 Ne s 32307 32308 Vector 2 Occ=2.000000D+00 E=-1.431648D+00 32309 MO Center= 1.5D-17, -6.5D-17, -3.3D-17, r^2= 2.7D-01 32310 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32311 ----- ------------ --------------- ----- ------------ --------------- 32312 2 0.583424 1 Ne s 3 0.504646 1 Ne s 32313 1 -0.260572 1 Ne s 32314 32315 Vector 3 Occ=2.000000D+00 E=-5.117958D-01 32316 MO Center= 3.7D-18, 5.3D-18, -3.0D-17, r^2= 3.6D-01 32317 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32318 ----- ------------ --------------- ----- ------------ --------------- 32319 6 0.781318 1 Ne pz 9 0.323735 1 Ne pz 32320 32321 Vector 4 Occ=2.000000D+00 E=-5.117958D-01 32322 MO Center= -7.2D-18, 3.1D-18, -3.5D-17, r^2= 3.6D-01 32323 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32324 ----- ------------ --------------- ----- ------------ --------------- 32325 4 0.632391 1 Ne px 5 -0.458849 1 Ne py 32326 7 0.262028 1 Ne px 8 -0.190122 1 Ne py 32327 6 0.184122 1 Ne pz 32328 32329 Vector 5 Occ=2.000000D+00 E=-5.117958D-01 32330 MO Center= 4.8D-17, 3.7D-17, 1.3D-18, r^2= 3.6D-01 32331 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32332 ----- ------------ --------------- ----- ------------ --------------- 32333 5 0.649502 1 Ne py 4 0.471705 1 Ne px 32334 8 0.269118 1 Ne py 7 0.195449 1 Ne px 32335 32336 Vector 6 Occ=0.000000D+00 E= 8.213028D-01 32337 MO Center= -6.1D-16, -4.7D-18, 1.0D-15, r^2= 1.1D+00 32338 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32339 ----- ------------ --------------- ----- ------------ --------------- 32340 9 0.942773 1 Ne pz 6 -0.691714 1 Ne pz 32341 7 -0.516810 1 Ne px 4 0.379184 1 Ne px 32342 32343 Vector 7 Occ=0.000000D+00 E= 8.213028D-01 32344 MO Center= -1.6D-15, -2.0D-16, -8.5D-16, r^2= 1.1D+00 32345 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32346 ----- ------------ --------------- ----- ------------ --------------- 32347 7 0.937709 1 Ne px 4 -0.687998 1 Ne px 32348 9 0.512482 1 Ne pz 6 -0.376009 1 Ne pz 32349 32350 Vector 8 Occ=0.000000D+00 E= 8.213028D-01 32351 MO Center= -7.5D-17, 4.8D-16, 1.6D-17, r^2= 1.1D+00 32352 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32353 ----- ------------ --------------- ----- ------------ --------------- 32354 8 1.068543 1 Ne py 5 -0.783991 1 Ne py 32355 32356 Vector 9 Occ=0.000000D+00 E= 1.039908D+00 32357 MO Center= 2.0D-15, -2.4D-16, -2.9D-17, r^2= 9.3D-01 32358 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32359 ----- ------------ --------------- ----- ------------ --------------- 32360 3 2.631662 1 Ne s 2 -1.472185 1 Ne s 32361 10 -0.548831 1 Ne dxx 13 -0.548831 1 Ne dyy 32362 15 -0.548831 1 Ne dzz 32363 32364 Vector 10 Occ=0.000000D+00 E= 2.682865D+00 32365 MO Center= -1.8D-16, -7.7D-17, -9.3D-17, r^2= 4.1D-01 32366 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32367 ----- ------------ --------------- ----- ------------ --------------- 32368 14 1.237410 1 Ne dyz 12 -0.925218 1 Ne dxz 32369 11 0.775473 1 Ne dxy 32370 32371 Vector 11 Occ=0.000000D+00 E= 2.682865D+00 32372 MO Center= -3.2D-17, 9.3D-18, -1.6D-16, r^2= 4.1D-01 32373 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32374 ----- ------------ --------------- ----- ------------ --------------- 32375 12 1.195460 1 Ne dxz 14 1.118631 1 Ne dyz 32376 11 -0.344860 1 Ne dxy 13 -0.231628 1 Ne dyy 32377 15 0.215385 1 Ne dzz 32378 32379 Vector 12 Occ=0.000000D+00 E= 2.682865D+00 32380 MO Center= 9.0D-17, -9.4D-17, -5.0D-17, r^2= 4.1D-01 32381 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32382 ----- ------------ --------------- ----- ------------ --------------- 32383 13 -0.883751 1 Ne dyy 10 0.821329 1 Ne dxx 32384 14 -0.232353 1 Ne dyz 12 -0.162287 1 Ne dxz 32385 32386 Vector 13 Occ=0.000000D+00 E= 2.682865D+00 32387 MO Center= 7.5D-17, 7.7D-17, -2.6D-17, r^2= 4.1D-01 32388 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32389 ----- ------------ --------------- ----- ------------ --------------- 32390 11 1.486770 1 Ne dxy 12 0.678665 1 Ne dxz 32391 14 -0.396123 1 Ne dyz 15 0.238423 1 Ne dzz 32392 32393 Vector 14 Occ=0.000000D+00 E= 2.682865D+00 32394 MO Center= 4.0D-17, 5.3D-17, 3.5D-17, r^2= 4.1D-01 32395 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32396 ----- ------------ --------------- ----- ------------ --------------- 32397 15 0.943854 1 Ne dzz 10 -0.549989 1 Ne dxx 32398 12 -0.477414 1 Ne dxz 13 -0.393865 1 Ne dyy 32399 11 -0.261801 1 Ne dxy 32400 32401 Vector 15 Occ=0.000000D+00 E= 4.942509D+00 32402 MO Center= 2.6D-17, -5.4D-18, -2.7D-17, r^2= 5.6D-01 32403 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32404 ----- ------------ --------------- ----- ------------ --------------- 32405 3 2.644865 1 Ne s 10 -1.415399 1 Ne dxx 32406 13 -1.415399 1 Ne dyy 15 -1.415399 1 Ne dzz 32407 1 -0.438057 1 Ne s 2 0.393804 1 Ne s 32408 32409 ----------------------- 32410 Performance information 32411 ----------------------- 32412 32413 Timer overhead = 6.00D-07 seconds/call 32414 32415 Nr. of calls CPU time (s) Wall time (s) GFlops 32416 --------------- ------------------- ------------------------------ ------------------- 32417Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 32418dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.25E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 32419dft: gues 1 1 1 2.30E-2 2.32E-2 2.40E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 32420dft: xc 5 5 5 7.40E-2 7.57E-2 7.80E-2 7.96E-2 7.96E-2 7.96E-2 1.59E-2 0.0 0.0 0.0 32421dft:xcrho 30 42 50 9.00E-3 1.17E-2 1.50E-2 1.09E-2 1.11E-2 1.16E-2 2.32E-4 0.0 0.0 0.0 32422dft:tabcd 30 42 50 8.00E-3 8.00E-3 8.00E-3 7.62E-3 7.74E-3 8.03E-3 1.61E-4 0.0 0.0 0.0 32423dft:ebf 30 42 50 6.00E-3 6.50E-3 7.00E-3 6.08E-3 6.39E-3 7.16E-3 1.43E-4 0.0 0.0 0.0 32424dft:excf 30 42 50 1.70E-2 1.75E-2 1.90E-2 1.83E-2 1.87E-2 1.94E-2 3.88E-4 0.0 0.0 0.0 32425dft:diag 6 6 6 0.0 0.0 0.0 2.90E-4 2.91E-4 2.93E-4 4.88E-5 0.0 0.0 0.0 32426dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.68E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 32427dft:bld12 5 5 5 0.0 0.0 0.0 4.70E-4 4.71E-4 4.72E-4 9.45E-5 0.0 0.0 0.0 32428dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.68E-3 1.69E-3 1.69E-3 3.38E-4 0.0 0.0 0.0 32429dft:fockb 5 5 5 7.40E-2 7.57E-2 7.80E-2 8.01E-2 8.01E-2 8.01E-2 1.60E-2 0.0 0.0 0.0 32430dft:dgemm 41 41 41 2.00E-3 2.00E-3 2.00E-3 1.00E-3 1.04E-3 1.05E-3 2.56E-5 0.0 0.0 0.0 32431dft:scfen 1 1 1 1.00E-3 1.50E-3 2.00E-3 2.36E-3 2.36E-3 2.36E-3 2.36E-3 0.0 0.0 0.0 32432dft:scf 1 1 1 0.10 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 32433dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 32434 32435 The average no. of pstat calls per process was 2.49D+02 32436 with a timing overhead of 1.49D-04s 32437 32438 32439 Task times cpu: 0.1s wall: 0.1s 32440 32441 32442 NWChem Input Module 32443 ------------------- 32444 32445 32446 32447 NWChem DFT Module 32448 ----------------- 32449 32450 32451 32452 32453 Summary of "ao basis" -> "ao basis" (cartesian) 32454 ------------------------------------------------------------------------------ 32455 Tag Description Shells Functions and Types 32456 ---------------- ------------------------------ ------ --------------------- 32457 Ne user specified 6 15 3s2p1d 32458 32459 32460 Caching 1-el integrals 32461 32462 General Information 32463 ------------------- 32464 SCF calculation type: DFT 32465 Wavefunction type: closed shell. 32466 No. of atoms : 1 32467 No. of electrons : 10 32468 Alpha electrons : 5 32469 Beta electrons : 5 32470 Charge : 0 32471 Spin multiplicity: 1 32472 Use of symmetry is: off; symmetry adaption is: off 32473 Maximum number of iterations: 30 32474 AO basis - number of functions: 15 32475 number of shells: 6 32476 Convergence on energy requested: 1.00D-06 32477 Convergence on density requested: 1.00D-05 32478 Convergence on gradient requested: 5.00D-04 32479 32480 XC Information 32481 -------------- 32482 Slater Exchange Functional 1.000 local 32483 VWN V Correlation Functional 1.000 local 32484 32485 Grid Information 32486 ---------------- 32487 Grid used for XC integration: medium 32488 Radial quadrature: Mura-Knowles 32489 Angular quadrature: Lebedev. 32490 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 32491 --- ---------- --------- --------- --------- 32492 Ne 0.50 49 3.0 434 32493 Grid pruning is: on 32494 Number of quadrature shells: 49 32495 Spatial weights used: Erf1 32496 32497 Convergence Information 32498 ----------------------- 32499 Convergence aids based upon iterative change in 32500 total energy or number of iterations. 32501 Levelshifting, if invoked, occurs when the 32502 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 32503 DIIS, if invoked, will attempt to extrapolate 32504 using up to (NFOCK): 10 stored Fock matrices. 32505 32506 Damping( 0%) Levelshifting(0.5) DIIS 32507 --------------- ------------------- --------------- 32508 dE on: start ASAP start 32509 dE off: 2 iters 30 iters 30 iters 32510 32511 32512 Screening Tolerance Information 32513 ------------------------------- 32514 Density screening/tol_rho: 1.00D-10 32515 AO Gaussian exp screening on grid/accAOfunc: 14 32516 CD Gaussian exp screening on grid/accCDfunc: 20 32517 XC Gaussian exp screening on grid/accXCfunc: 20 32518 Schwarz screening/accCoul: 1.00D-08 32519 32520 ================================== 32521 === Current Density Functional === 32522 ================================== 32523 32524 0.54000000 Hartree-Fock Exchange 32525 1.00000000 M06-2X (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 32526 32527 Superposition of Atomic Density Guess 32528 ------------------------------------- 32529 32530 Sum of atomic energies: -128.50462544 32531 32532 Non-variational initial energy 32533 ------------------------------ 32534 32535 Total energy = -128.504625 32536 1-e energy = -182.542959 32537 2-e energy = 54.038334 32538 HOMO = -0.852610 32539 LUMO = 1.078259 32540 32541 Time after variat. SCF: 11.8 32542 Time prior to 1st pass: 11.8 32543 32544 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 32545 Record size in doubles = 12289 No. of grid_pts per rec = 3070 32546 Max. records in memory = 3 Max. recs in file = 253312716 32547 32548 32549 Memory utilization after 1st SCF pass: 32550 Heap Space remaining (MW): 13.07 13069003 32551 Stack Space remaining (MW): 13.11 13107024 32552 32553 convergence iter energy DeltaE RMS-Dens Diis-err time 32554 ---------------- ----- ----------------- --------- --------- --------- ------ 32555 d= 0,ls=0.0,diis 1 -128.9070860659 -1.29D+02 5.24D-03 1.76D-02 11.8 32556 d= 0,ls=0.0,diis 2 -128.9075152457 -4.29D-04 1.98D-03 3.71D-03 11.8 32557 d= 0,ls=0.0,diis 3 -128.9077563871 -2.41D-04 4.98D-04 4.19D-04 11.8 32558 d= 0,ls=0.0,diis 4 -128.9077839701 -2.76D-05 1.79D-05 2.69D-07 11.9 32559 d= 0,ls=0.0,diis 5 -128.9077839870 -1.68D-08 1.74D-07 5.94D-11 11.9 32560 32561 32562 Total DFT energy = -128.907783986969 32563 One electron energy = -182.384693231682 32564 Coulomb energy = 65.918373409125 32565 Exchange-Corr. energy = -12.441464164413 32566 Nuclear repulsion energy = 0.000000000000 32567 32568 Numeric. integr. density = 9.999999379739 32569 32570 Total iterative time = 0.1s 32571 32572 32573 32574 DFT Final Molecular Orbital Analysis 32575 ------------------------------------ 32576 32577 Vector 1 Occ=2.000000D+00 E=-3.158284D+01 32578 MO Center= -3.7D-18, -9.2D-18, -3.7D-18, r^2= 9.5D-03 32579 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32580 ----- ------------ --------------- ----- ------------ --------------- 32581 1 1.000005 1 Ne s 32582 32583 Vector 2 Occ=2.000000D+00 E=-1.623401D+00 32584 MO Center= 1.1D-16, 4.2D-17, 1.2D-17, r^2= 2.7D-01 32585 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32586 ----- ------------ --------------- ----- ------------ --------------- 32587 2 0.565679 1 Ne s 3 0.520138 1 Ne s 32588 1 -0.257712 1 Ne s 32589 32590 Vector 3 Occ=2.000000D+00 E=-6.874502D-01 32591 MO Center= 2.1D-17, -1.1D-17, -7.3D-17, r^2= 3.5D-01 32592 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32593 ----- ------------ --------------- ----- ------------ --------------- 32594 6 0.546819 1 Ne pz 5 0.507614 1 Ne py 32595 4 0.300196 1 Ne px 9 0.224736 1 Ne pz 32596 8 0.208623 1 Ne py 32597 32598 Vector 4 Occ=2.000000D+00 E=-6.874502D-01 32599 MO Center= 2.5D-17, 2.2D-17, -3.9D-17, r^2= 3.5D-01 32600 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32601 ----- ------------ --------------- ----- ------------ --------------- 32602 5 0.617864 1 Ne py 6 -0.494006 1 Ne pz 32603 8 0.253934 1 Ne py 9 -0.203030 1 Ne pz 32604 32605 Vector 5 Occ=2.000000D+00 E=-6.874502D-01 32606 MO Center= -1.3D-16, 3.0D-17, 1.9D-17, r^2= 3.5D-01 32607 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32608 ----- ------------ --------------- ----- ------------ --------------- 32609 4 0.731902 1 Ne px 6 -0.322099 1 Ne pz 32610 7 0.300802 1 Ne px 32611 32612 Vector 6 Occ=0.000000D+00 E= 9.048099D-01 32613 MO Center= 3.5D-16, 3.3D-16, -1.3D-17, r^2= 1.1D+00 32614 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32615 ----- ------------ --------------- ----- ------------ --------------- 32616 8 0.776122 1 Ne py 7 0.738640 1 Ne px 32617 5 -0.567987 1 Ne py 4 -0.540557 1 Ne px 32618 32619 Vector 7 Occ=0.000000D+00 E= 9.048099D-01 32620 MO Center= 1.9D-16, -2.4D-16, 1.7D-17, r^2= 1.1D+00 32621 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32622 ----- ------------ --------------- ----- ------------ --------------- 32623 7 0.781255 1 Ne px 8 -0.725390 1 Ne py 32624 4 -0.571744 1 Ne px 5 0.530860 1 Ne py 32625 32626 Vector 8 Occ=0.000000D+00 E= 9.048099D-01 32627 MO Center= -3.4D-17, 7.3D-17, 3.5D-16, r^2= 1.1D+00 32628 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32629 ----- ------------ --------------- ----- ------------ --------------- 32630 9 1.061633 1 Ne pz 6 -0.776932 1 Ne pz 32631 8 0.169955 1 Ne py 32632 32633 Vector 9 Occ=0.000000D+00 E= 1.169607D+00 32634 MO Center= -6.2D-16, -1.4D-16, -3.7D-16, r^2= 9.3D-01 32635 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32636 ----- ------------ --------------- ----- ------------ --------------- 32637 3 2.648557 1 Ne s 2 -1.474937 1 Ne s 32638 10 -0.560880 1 Ne dxx 13 -0.560880 1 Ne dyy 32639 15 -0.560880 1 Ne dzz 32640 32641 Vector 10 Occ=0.000000D+00 E= 2.756373D+00 32642 MO Center= 8.1D-17, 2.9D-17, -2.2D-17, r^2= 4.1D-01 32643 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32644 ----- ------------ --------------- ----- ------------ --------------- 32645 12 1.030561 1 Ne dxz 10 0.707459 1 Ne dxx 32646 13 -0.644276 1 Ne dyy 14 -0.246594 1 Ne dyz 32647 11 -0.194859 1 Ne dxy 32648 32649 Vector 11 Occ=0.000000D+00 E= 2.756373D+00 32650 MO Center= 1.3D-17, 1.3D-16, -4.0D-17, r^2= 4.1D-01 32651 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32652 ----- ------------ --------------- ----- ------------ --------------- 32653 12 1.005582 1 Ne dxz 14 0.884342 1 Ne dyz 32654 11 -0.826860 1 Ne dxy 10 -0.367034 1 Ne dxx 32655 13 0.355930 1 Ne dyy 32656 32657 Vector 12 Occ=0.000000D+00 E= 2.756373D+00 32658 MO Center= -1.2D-16, 5.4D-17, 1.6D-17, r^2= 4.1D-01 32659 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32660 ----- ------------ --------------- ----- ------------ --------------- 32661 14 1.160350 1 Ne dyz 12 -0.750036 1 Ne dxz 32662 10 0.554190 1 Ne dxx 15 -0.425680 1 Ne dzz 32663 11 -0.285207 1 Ne dxy 32664 32665 Vector 13 Occ=0.000000D+00 E= 2.756373D+00 32666 MO Center= 7.0D-17, 9.8D-17, 1.2D-17, r^2= 4.1D-01 32667 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32668 ----- ------------ --------------- ----- ------------ --------------- 32669 11 1.391287 1 Ne dxy 12 0.602271 1 Ne dxz 32670 14 0.440341 1 Ne dyz 15 -0.388800 1 Ne dzz 32671 13 0.310800 1 Ne dyy 32672 32673 Vector 14 Occ=0.000000D+00 E= 2.756373D+00 32674 MO Center= 2.0D-17, -2.0D-17, -1.7D-17, r^2= 4.1D-01 32675 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32676 ----- ------------ --------------- ----- ------------ --------------- 32677 15 0.814565 1 Ne dzz 14 0.785378 1 Ne dyz 32678 13 -0.587461 1 Ne dyy 11 0.511187 1 Ne dxy 32679 10 -0.227104 1 Ne dxx 32680 32681 Vector 15 Occ=0.000000D+00 E= 4.899107D+00 32682 MO Center= -4.8D-18, -2.2D-17, 5.6D-18, r^2= 5.5D-01 32683 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32684 ----- ------------ --------------- ----- ------------ --------------- 32685 3 2.624925 1 Ne s 10 -1.410664 1 Ne dxx 32686 13 -1.410664 1 Ne dyy 15 -1.410664 1 Ne dzz 32687 1 -0.438958 1 Ne s 2 0.409114 1 Ne s 32688 32689 ----------------------- 32690 Performance information 32691 ----------------------- 32692 32693 Timer overhead = 4.00D-07 seconds/call 32694 32695 Nr. of calls CPU time (s) Wall time (s) GFlops 32696 --------------- ------------------- ------------------------------ ------------------- 32697Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 32698dft: 1-e 5 5 5 0.0 0.0 0.0 2.26E-4 2.26E-4 2.27E-4 4.53E-5 0.0 0.0 0.0 32699dft: gues 1 1 1 2.10E-2 2.25E-2 2.40E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 32700dft: xc 5 5 5 8.00E-2 8.32E-2 8.60E-2 8.77E-2 8.77E-2 8.77E-2 1.75E-2 0.0 0.0 0.0 32701dft:xcrho 30 42 50 9.00E-3 1.05E-2 1.30E-2 1.09E-2 1.11E-2 1.16E-2 2.32E-4 0.0 0.0 0.0 32702dft:tabcd 30 42 50 4.00E-3 6.25E-3 9.00E-3 7.61E-3 7.85E-3 8.50E-3 1.70E-4 0.0 0.0 0.0 32703dft:ebf 30 42 50 4.00E-3 5.25E-3 7.00E-3 6.07E-3 6.42E-3 6.85E-3 1.37E-4 0.0 0.0 0.0 32704dft:excf 30 42 50 1.80E-2 1.90E-2 2.00E-2 1.69E-2 1.73E-2 1.80E-2 3.60E-4 0.0 0.0 0.0 32705dft:diag 6 6 6 0.0 0.0 0.0 2.92E-4 2.93E-4 2.95E-4 4.92E-5 0.0 0.0 0.0 32706dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.72E-5 3.86E-5 7.72E-6 0.0 0.0 0.0 32707dft:bld12 5 5 5 0.0 0.0 0.0 4.71E-4 4.71E-4 4.71E-4 9.42E-5 0.0 0.0 0.0 32708dft:diis 5 5 5 1.00E-3 1.00E-3 1.00E-3 1.68E-3 1.68E-3 1.68E-3 3.37E-4 0.0 0.0 0.0 32709dft:fockb 5 5 5 8.00E-2 8.32E-2 8.60E-2 8.81E-2 8.81E-2 8.81E-2 1.76E-2 0.0 0.0 0.0 32710dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 9.95E-4 1.03E-3 1.05E-3 2.55E-5 0.0 0.0 0.0 32711dft:scfen 1 1 1 3.00E-3 3.00E-3 3.00E-3 2.48E-3 2.48E-3 2.48E-3 2.48E-3 0.0 0.0 0.0 32712dft:scf 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 32713dft:total 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 32714 32715 The average no. of pstat calls per process was 2.49D+02 32716 with a timing overhead of 9.96D-05s 32717 32718 32719 Task times cpu: 0.1s wall: 0.1s 32720 32721 32722 NWChem Input Module 32723 ------------------- 32724 32725 32726 32727 NWChem DFT Module 32728 ----------------- 32729 32730 32731 32732 32733 Summary of "ao basis" -> "ao basis" (cartesian) 32734 ------------------------------------------------------------------------------ 32735 Tag Description Shells Functions and Types 32736 ---------------- ------------------------------ ------ --------------------- 32737 Ne user specified 6 15 3s2p1d 32738 32739 32740 Caching 1-el integrals 32741 32742 General Information 32743 ------------------- 32744 SCF calculation type: DFT 32745 Wavefunction type: closed shell. 32746 No. of atoms : 1 32747 No. of electrons : 10 32748 Alpha electrons : 5 32749 Beta electrons : 5 32750 Charge : 0 32751 Spin multiplicity: 1 32752 Use of symmetry is: off; symmetry adaption is: off 32753 Maximum number of iterations: 30 32754 AO basis - number of functions: 15 32755 number of shells: 6 32756 Convergence on energy requested: 1.00D-06 32757 Convergence on density requested: 1.00D-05 32758 Convergence on gradient requested: 5.00D-04 32759 32760 XC Information 32761 -------------- 32762 Slater Exchange Functional 1.000 local 32763 VWN V Correlation Functional 1.000 local 32764 32765 Grid Information 32766 ---------------- 32767 Grid used for XC integration: medium 32768 Radial quadrature: Mura-Knowles 32769 Angular quadrature: Lebedev. 32770 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 32771 --- ---------- --------- --------- --------- 32772 Ne 0.50 49 3.0 434 32773 Grid pruning is: on 32774 Number of quadrature shells: 49 32775 Spatial weights used: Erf1 32776 32777 Convergence Information 32778 ----------------------- 32779 Convergence aids based upon iterative change in 32780 total energy or number of iterations. 32781 Levelshifting, if invoked, occurs when the 32782 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 32783 DIIS, if invoked, will attempt to extrapolate 32784 using up to (NFOCK): 10 stored Fock matrices. 32785 32786 Damping( 0%) Levelshifting(0.5) DIIS 32787 --------------- ------------------- --------------- 32788 dE on: start ASAP start 32789 dE off: 2 iters 30 iters 30 iters 32790 32791 32792 Screening Tolerance Information 32793 ------------------------------- 32794 Density screening/tol_rho: 1.00D-10 32795 AO Gaussian exp screening on grid/accAOfunc: 14 32796 CD Gaussian exp screening on grid/accCDfunc: 20 32797 XC Gaussian exp screening on grid/accXCfunc: 20 32798 Schwarz screening/accCoul: 1.00D-08 32799 32800 ================================== 32801 === Current Density Functional === 32802 ================================== 32803 32804 1.00000000 Hartree-Fock Exchange 32805 1.00000000 M06-HF (Y Zhao, DG Truhlar, J.Chem.Phys. 123, 194101 (2006) doi:10.1063/1.2370993) 32806 32807 Superposition of Atomic Density Guess 32808 ------------------------------------- 32809 32810 Sum of atomic energies: -128.50462544 32811 32812 Non-variational initial energy 32813 ------------------------------ 32814 32815 Total energy = -128.504625 32816 1-e energy = -182.542959 32817 2-e energy = 54.038334 32818 HOMO = -0.852610 32819 LUMO = 1.078259 32820 32821 Time after variat. SCF: 11.9 32822 Time prior to 1st pass: 11.9 32823 32824 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 32825 Record size in doubles = 12289 No. of grid_pts per rec = 3070 32826 Max. records in memory = 3 Max. recs in file = 253312716 32827 32828 32829 Memory utilization after 1st SCF pass: 32830 Heap Space remaining (MW): 13.07 13069003 32831 Stack Space remaining (MW): 13.11 13107024 32832 32833 convergence iter energy DeltaE RMS-Dens Diis-err time 32834 ---------------- ----- ----------------- --------- --------- --------- ------ 32835 d= 0,ls=0.0,diis 1 -128.9211554735 -1.29D+02 8.54D-03 5.19D-02 11.9 32836 d= 0,ls=0.0,diis 2 -128.9241845180 -3.03D-03 2.54D-03 3.40D-03 12.0 32837 d= 0,ls=0.0,diis 3 -128.9244554174 -2.71D-04 8.50D-04 1.08D-03 12.0 32838 d= 0,ls=0.0,diis 4 -128.9245185553 -6.31D-05 3.95D-05 4.54D-07 12.0 32839 d= 0,ls=0.0,diis 5 -128.9245186069 -5.17D-08 2.53D-07 1.52D-10 12.0 32840 32841 32842 Total DFT energy = -128.924518606948 32843 One electron energy = -182.370472478420 32844 Coulomb energy = 65.900492618697 32845 Exchange-Corr. energy = -12.454538747225 32846 Nuclear repulsion energy = 0.000000000000 32847 32848 Numeric. integr. density = 9.999999397415 32849 32850 Total iterative time = 0.1s 32851 32852 32853 32854 DFT Final Molecular Orbital Analysis 32855 ------------------------------------ 32856 32857 Vector 1 Occ=2.000000D+00 E=-3.230548D+01 32858 MO Center= -7.9D-18, -6.6D-18, 9.4D-19, r^2= 9.5D-03 32859 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32860 ----- ------------ --------------- ----- ------------ --------------- 32861 1 0.999921 1 Ne s 32862 32863 Vector 2 Occ=2.000000D+00 E=-1.759543D+00 32864 MO Center= 1.1D-16, -1.5D-17, 2.9D-17, r^2= 2.8D-01 32865 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32866 ----- ------------ --------------- ----- ------------ --------------- 32867 3 0.550622 1 Ne s 2 0.540158 1 Ne s 32868 1 -0.255501 1 Ne s 32869 32870 Vector 3 Occ=2.000000D+00 E=-8.367989D-01 32871 MO Center= -5.0D-17, 3.0D-17, -2.5D-17, r^2= 3.5D-01 32872 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32873 ----- ------------ --------------- ----- ------------ --------------- 32874 5 0.691206 1 Ne py 6 -0.349796 1 Ne pz 32875 8 0.278741 1 Ne py 4 -0.228734 1 Ne px 32876 32877 Vector 4 Occ=2.000000D+00 E=-8.367989D-01 32878 MO Center= 1.9D-17, -4.0D-17, -8.1D-17, r^2= 3.5D-01 32879 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32880 ----- ------------ --------------- ----- ------------ --------------- 32881 6 0.644889 1 Ne pz 4 -0.453276 1 Ne px 32882 9 0.260063 1 Ne pz 7 -0.182791 1 Ne px 32883 5 0.176358 1 Ne py 32884 32885 Vector 5 Occ=2.000000D+00 E=-8.367989D-01 32886 MO Center= -9.1D-17, -4.3D-17, -2.7D-17, r^2= 3.5D-01 32887 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32888 ----- ------------ --------------- ----- ------------ --------------- 32889 4 0.628223 1 Ne px 5 0.378912 1 Ne py 32890 6 0.337941 1 Ne pz 7 0.253342 1 Ne px 32891 8 0.152803 1 Ne py 32892 32893 Vector 6 Occ=0.000000D+00 E= 9.776826D-01 32894 MO Center= -8.1D-17, -1.8D-16, 8.3D-16, r^2= 1.1D+00 32895 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32896 ----- ------------ --------------- ----- ------------ --------------- 32897 9 1.061746 1 Ne pz 6 -0.772420 1 Ne pz 32898 8 -0.158726 1 Ne py 32899 32900 Vector 7 Occ=0.000000D+00 E= 9.776826D-01 32901 MO Center= -1.4D-16, -1.4D-16, -4.3D-17, r^2= 1.1D+00 32902 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32903 ----- ------------ --------------- ----- ------------ --------------- 32904 7 0.811138 1 Ne px 8 0.687905 1 Ne py 32905 4 -0.590103 1 Ne px 5 -0.500451 1 Ne py 32906 9 0.171551 1 Ne pz 32907 32908 Vector 8 Occ=0.000000D+00 E= 9.776826D-01 32909 MO Center= 8.1D-17, -9.6D-17, -3.3D-17, r^2= 1.1D+00 32910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32911 ----- ------------ --------------- ----- ------------ --------------- 32912 8 0.813745 1 Ne py 7 -0.703245 1 Ne px 32913 5 -0.591999 1 Ne py 4 0.511611 1 Ne px 32914 32915 Vector 9 Occ=0.000000D+00 E= 1.295206D+00 32916 MO Center= 5.3D-17, 4.3D-16, -8.0D-16, r^2= 9.2D-01 32917 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32918 ----- ------------ --------------- ----- ------------ --------------- 32919 3 2.637914 1 Ne s 2 -1.484111 1 Ne s 32920 10 -0.559818 1 Ne dxx 13 -0.559818 1 Ne dyy 32921 15 -0.559818 1 Ne dzz 32922 32923 Vector 10 Occ=0.000000D+00 E= 2.811227D+00 32924 MO Center= -9.5D-17, 4.3D-17, -1.1D-17, r^2= 4.1D-01 32925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32926 ----- ------------ --------------- ----- ------------ --------------- 32927 10 0.851942 1 Ne dxx 13 -0.826779 1 Ne dyy 32928 14 -0.261958 1 Ne dyz 12 0.239354 1 Ne dxz 32929 11 -0.232557 1 Ne dxy 32930 32931 Vector 11 Occ=0.000000D+00 E= 2.811227D+00 32932 MO Center= 7.0D-17, 2.6D-16, 1.3D-16, r^2= 4.1D-01 32933 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32934 ----- ------------ --------------- ----- ------------ --------------- 32935 14 1.663994 1 Ne dyz 11 0.349287 1 Ne dxy 32936 12 0.165121 1 Ne dxz 10 0.152864 1 Ne dxx 32937 32938 Vector 12 Occ=0.000000D+00 E= 2.811227D+00 32939 MO Center= 5.1D-17, -1.2D-16, 8.5D-17, r^2= 4.1D-01 32940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32941 ----- ------------ --------------- ----- ------------ --------------- 32942 11 1.199360 1 Ne dxy 12 -1.172314 1 Ne dxz 32943 13 -0.224446 1 Ne dyy 14 -0.182880 1 Ne dyz 32944 32945 Vector 13 Occ=0.000000D+00 E= 2.811227D+00 32946 MO Center= 7.4D-17, -6.4D-17, -3.9D-17, r^2= 4.1D-01 32947 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32948 ----- ------------ --------------- ----- ------------ --------------- 32949 12 0.997050 1 Ne dxz 11 0.714057 1 Ne dxy 32950 15 0.694857 1 Ne dzz 10 -0.370065 1 Ne dxx 32951 13 -0.324792 1 Ne dyy 14 -0.213272 1 Ne dyz 32952 32953 Vector 14 Occ=0.000000D+00 E= 2.811227D+00 32954 MO Center= -4.1D-17, -3.2D-17, 1.4D-17, r^2= 4.1D-01 32955 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32956 ----- ------------ --------------- ----- ------------ --------------- 32957 11 0.935721 1 Ne dxy 12 0.739605 1 Ne dxz 32958 15 -0.704998 1 Ne dzz 13 0.378819 1 Ne dyy 32959 10 0.326179 1 Ne dxx 14 -0.289086 1 Ne dyz 32960 32961 Vector 15 Occ=0.000000D+00 E= 4.837324D+00 32962 MO Center= 1.0D-17, -2.3D-17, -3.3D-17, r^2= 5.5D-01 32963 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 32964 ----- ------------ --------------- ----- ------------ --------------- 32965 3 2.629425 1 Ne s 10 -1.411094 1 Ne dxx 32966 13 -1.411094 1 Ne dyy 15 -1.411094 1 Ne dzz 32967 1 -0.440409 1 Ne s 2 0.410431 1 Ne s 32968 32969 ----------------------- 32970 Performance information 32971 ----------------------- 32972 32973 Timer overhead = 2.00D-07 seconds/call 32974 32975 Nr. of calls CPU time (s) Wall time (s) GFlops 32976 --------------- ------------------- ------------------------------ ------------------- 32977Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 32978dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.24E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 32979dft: gues 1 1 1 2.10E-2 2.32E-2 2.40E-2 2.33E-2 2.33E-2 2.33E-2 2.33E-2 0.0 0.0 0.0 32980dft: xc 5 5 5 8.30E-2 8.45E-2 8.70E-2 8.91E-2 8.91E-2 8.91E-2 1.78E-2 0.0 0.0 0.0 32981dft:xcrho 30 42 55 9.00E-3 1.07E-2 1.30E-2 1.09E-2 1.11E-2 1.16E-2 2.10E-4 0.0 0.0 0.0 32982dft:tabcd 30 42 55 6.00E-3 7.00E-3 8.00E-3 7.59E-3 7.73E-3 8.04E-3 1.46E-4 0.0 0.0 0.0 32983dft:ebf 30 42 55 5.00E-3 6.25E-3 7.00E-3 6.07E-3 6.41E-3 7.18E-3 1.31E-4 0.0 0.0 0.0 32984dft:excf 30 42 55 1.50E-2 1.85E-2 2.30E-2 1.82E-2 1.87E-2 1.94E-2 3.52E-4 0.0 0.0 0.0 32985dft:diag 6 6 6 0.0 0.0 0.0 2.91E-4 2.93E-4 2.95E-4 4.92E-5 0.0 0.0 0.0 32986dft:vcoul 5 5 5 0.0 0.0 0.0 3.41E-5 3.58E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 32987dft:bld12 5 5 5 9.99E-4 9.99E-4 1.00E-3 4.75E-4 4.77E-4 4.78E-4 9.56E-5 0.0 0.0 0.0 32988dft:diis 5 5 5 9.99E-4 9.99E-4 1.00E-3 1.69E-3 1.69E-3 1.69E-3 3.37E-4 0.0 0.0 0.0 32989dft:fockb 5 5 5 8.30E-2 8.45E-2 8.70E-2 8.95E-2 8.95E-2 8.95E-2 1.79E-2 0.0 0.0 0.0 32990dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 9.95E-4 1.03E-3 1.05E-3 2.56E-5 0.0 0.0 0.0 32991dft:scfen 1 1 1 0.0 1.00E-3 2.00E-3 2.46E-3 2.46E-3 2.46E-3 2.46E-3 0.0 0.0 0.0 32992dft:scf 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 32993dft:total 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 32994 32995 The average no. of pstat calls per process was 2.49D+02 32996 with a timing overhead of 4.98D-05s 32997 32998 32999 Task times cpu: 0.1s wall: 0.1s 33000 33001 33002 NWChem Input Module 33003 ------------------- 33004 33005 33006 33007 NWChem DFT Module 33008 ----------------- 33009 33010 33011 33012 33013 Summary of "ao basis" -> "ao basis" (cartesian) 33014 ------------------------------------------------------------------------------ 33015 Tag Description Shells Functions and Types 33016 ---------------- ------------------------------ ------ --------------------- 33017 Ne user specified 6 15 3s2p1d 33018 33019 33020 Caching 1-el integrals 33021 33022 General Information 33023 ------------------- 33024 SCF calculation type: DFT 33025 Wavefunction type: closed shell. 33026 No. of atoms : 1 33027 No. of electrons : 10 33028 Alpha electrons : 5 33029 Beta electrons : 5 33030 Charge : 0 33031 Spin multiplicity: 1 33032 Use of symmetry is: off; symmetry adaption is: off 33033 Maximum number of iterations: 30 33034 AO basis - number of functions: 15 33035 number of shells: 6 33036 Convergence on energy requested: 1.00D-06 33037 Convergence on density requested: 1.00D-05 33038 Convergence on gradient requested: 5.00D-04 33039 33040 XC Information 33041 -------------- 33042 Slater Exchange Functional 1.000 local 33043 VWN V Correlation Functional 1.000 local 33044 33045 Grid Information 33046 ---------------- 33047 Grid used for XC integration: medium 33048 Radial quadrature: Mura-Knowles 33049 Angular quadrature: Lebedev. 33050 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 33051 --- ---------- --------- --------- --------- 33052 Ne 0.50 49 3.0 434 33053 Grid pruning is: on 33054 Number of quadrature shells: 49 33055 Spatial weights used: Erf1 33056 33057 Convergence Information 33058 ----------------------- 33059 Convergence aids based upon iterative change in 33060 total energy or number of iterations. 33061 Levelshifting, if invoked, occurs when the 33062 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 33063 DIIS, if invoked, will attempt to extrapolate 33064 using up to (NFOCK): 10 stored Fock matrices. 33065 33066 Damping( 0%) Levelshifting(0.5) DIIS 33067 --------------- ------------------- --------------- 33068 dE on: start ASAP start 33069 dE off: 2 iters 30 iters 30 iters 33070 33071 33072 Screening Tolerance Information 33073 ------------------------------- 33074 Density screening/tol_rho: 1.00D-10 33075 AO Gaussian exp screening on grid/accAOfunc: 14 33076 CD Gaussian exp screening on grid/accCDfunc: 20 33077 XC Gaussian exp screening on grid/accXCfunc: 20 33078 Schwarz screening/accCoul: 1.00D-08 33079 33080 ================================== 33081 === Current Density Functional === 33082 ================================== 33083 33084 0.52230000 Hartree-Fock Exchange 33085 1.00000000 M08-HX (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 33086 33087 Superposition of Atomic Density Guess 33088 ------------------------------------- 33089 33090 Sum of atomic energies: -128.50462544 33091 33092 Non-variational initial energy 33093 ------------------------------ 33094 33095 Total energy = -128.504625 33096 1-e energy = -182.542959 33097 2-e energy = 54.038334 33098 HOMO = -0.852610 33099 LUMO = 1.078259 33100 33101 Time after variat. SCF: 12.0 33102 Time prior to 1st pass: 12.0 33103 33104 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 33105 Record size in doubles = 12289 No. of grid_pts per rec = 3070 33106 Max. records in memory = 3 Max. recs in file = 253312716 33107 33108 33109 Memory utilization after 1st SCF pass: 33110 Heap Space remaining (MW): 13.07 13069003 33111 Stack Space remaining (MW): 13.11 13107024 33112 33113 convergence iter energy DeltaE RMS-Dens Diis-err time 33114 ---------------- ----- ----------------- --------- --------- --------- ------ 33115 d= 0,ls=0.0,diis 1 -128.9054813372 -1.29D+02 7.66D-03 6.49D-02 12.1 33116 d= 0,ls=0.0,diis 2 -128.9069506116 -1.47D-03 2.59D-03 4.12D-03 12.1 33117 d= 0,ls=0.0,diis 3 -128.9071523792 -2.02D-04 9.70D-04 1.69D-03 12.1 33118 d= 0,ls=0.0,diis 4 -128.9072632303 -1.11D-04 4.07D-05 8.27D-07 12.1 33119 d= 0,ls=0.0,diis 5 -128.9072632896 -5.93D-08 3.88D-07 2.84D-10 12.1 33120 33121 33122 Total DFT energy = -128.907263289572 33123 One electron energy = -182.370103323448 33124 Coulomb energy = 65.898436604982 33125 Exchange-Corr. energy = -12.435596571107 33126 Nuclear repulsion energy = 0.000000000000 33127 33128 Numeric. integr. density = 9.999999386251 33129 33130 Total iterative time = 0.1s 33131 33132 33133 33134 DFT Final Molecular Orbital Analysis 33135 ------------------------------------ 33136 33137 Vector 1 Occ=2.000000D+00 E=-3.156453D+01 33138 MO Center= -1.4D-18, -6.0D-18, -2.2D-18, r^2= 9.5D-03 33139 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33140 ----- ------------ --------------- ----- ------------ --------------- 33141 1 0.999296 1 Ne s 33142 33143 Vector 2 Occ=2.000000D+00 E=-1.600103D+00 33144 MO Center= -2.4D-17, 9.9D-17, 2.0D-17, r^2= 2.8D-01 33145 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33146 ----- ------------ --------------- ----- ------------ --------------- 33147 2 0.554567 1 Ne s 3 0.537867 1 Ne s 33148 1 -0.258347 1 Ne s 33149 33150 Vector 3 Occ=2.000000D+00 E=-6.830345D-01 33151 MO Center= 2.1D-17, -2.1D-17, -1.8D-17, r^2= 3.5D-01 33152 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33153 ----- ------------ --------------- ----- ------------ --------------- 33154 6 0.799435 1 Ne pz 9 0.326277 1 Ne pz 33155 33156 Vector 4 Occ=2.000000D+00 E=-6.830345D-01 33157 MO Center= 4.8D-17, -1.1D-16, 2.6D-17, r^2= 3.5D-01 33158 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33159 ----- ------------ --------------- ----- ------------ --------------- 33160 5 0.785528 1 Ne py 8 0.320601 1 Ne py 33161 4 -0.178381 1 Ne px 33162 33163 Vector 5 Occ=2.000000D+00 E=-6.830345D-01 33164 MO Center= -2.7D-17, -1.4D-18, 7.4D-18, r^2= 3.5D-01 33165 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33166 ----- ------------ --------------- ----- ------------ --------------- 33167 4 0.779525 1 Ne px 7 0.318151 1 Ne px 33168 5 0.177322 1 Ne py 33169 33170 Vector 6 Occ=0.000000D+00 E= 9.029358D-01 33171 MO Center= -1.6D-16, -2.2D-16, 3.0D-16, r^2= 1.1D+00 33172 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33173 ----- ------------ --------------- ----- ------------ --------------- 33174 9 0.773972 1 Ne pz 8 -0.634116 1 Ne py 33175 6 -0.565178 1 Ne pz 5 0.463051 1 Ne py 33176 7 -0.396824 1 Ne px 4 0.289773 1 Ne px 33177 33178 Vector 7 Occ=0.000000D+00 E= 9.029358D-01 33179 MO Center= 8.9D-18, 1.5D-16, 1.5D-16, r^2= 1.1D+00 33180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33181 ----- ------------ --------------- ----- ------------ --------------- 33182 8 0.806891 1 Ne py 9 0.706809 1 Ne pz 33183 5 -0.589216 1 Ne py 6 -0.516134 1 Ne pz 33184 33185 Vector 8 Occ=0.000000D+00 E= 9.029358D-01 33186 MO Center= 3.3D-16, -1.3D-16, 1.0D-16, r^2= 1.1D+00 33187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33188 ----- ------------ --------------- ----- ------------ --------------- 33189 7 0.996586 1 Ne px 4 -0.727737 1 Ne px 33190 8 -0.324699 1 Ne py 9 0.244934 1 Ne pz 33191 5 0.237105 1 Ne py 6 -0.178859 1 Ne pz 33192 33193 Vector 9 Occ=0.000000D+00 E= 1.193436D+00 33194 MO Center= -2.1D-16, 1.7D-16, -5.0D-16, r^2= 9.2D-01 33195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33196 ----- ------------ --------------- ----- ------------ --------------- 33197 3 2.633107 1 Ne s 2 -1.480831 1 Ne s 33198 10 -0.554695 1 Ne dxx 13 -0.554695 1 Ne dyy 33199 15 -0.554695 1 Ne dzz 33200 33201 Vector 10 Occ=0.000000D+00 E= 2.762666D+00 33202 MO Center= -5.7D-17, 9.9D-18, -8.7D-18, r^2= 4.1D-01 33203 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33204 ----- ------------ --------------- ----- ------------ --------------- 33205 10 0.913838 1 Ne dxx 13 -0.797653 1 Ne dyy 33206 33207 Vector 11 Occ=0.000000D+00 E= 2.762666D+00 33208 MO Center= -2.0D-18, -1.0D-16, -1.7D-19, r^2= 4.1D-01 33209 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33210 ----- ------------ --------------- ----- ------------ --------------- 33211 14 1.598783 1 Ne dyz 11 0.523215 1 Ne dxy 33212 12 -0.364705 1 Ne dxz 33213 33214 Vector 12 Occ=0.000000D+00 E= 2.762666D+00 33215 MO Center= -1.2D-16, 3.4D-17, 5.1D-17, r^2= 4.1D-01 33216 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33217 ----- ------------ --------------- ----- ------------ --------------- 33218 11 1.519291 1 Ne dxy 14 -0.620663 1 Ne dyz 33219 12 -0.553151 1 Ne dxz 33220 33221 Vector 13 Occ=0.000000D+00 E= 2.762666D+00 33222 MO Center= 1.7D-16, 2.9D-17, -6.5D-17, r^2= 4.1D-01 33223 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33224 ----- ------------ --------------- ----- ------------ --------------- 33225 12 1.489335 1 Ne dxz 11 0.617359 1 Ne dxy 33226 15 -0.332699 1 Ne dzz 13 0.251827 1 Ne dyy 33227 14 0.198639 1 Ne dyz 33228 33229 Vector 14 Occ=0.000000D+00 E= 2.762666D+00 33230 MO Center= 3.0D-17, -1.1D-17, -5.6D-17, r^2= 4.1D-01 33231 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33232 ----- ------------ --------------- ----- ------------ --------------- 33233 15 0.933012 1 Ne dzz 12 0.571880 1 Ne dxz 33234 13 -0.536845 1 Ne dyy 10 -0.396167 1 Ne dxx 33235 11 0.190917 1 Ne dxy 33236 33237 Vector 15 Occ=0.000000D+00 E= 4.873343D+00 33238 MO Center= -2.6D-17, 3.9D-17, 1.3D-17, r^2= 5.5D-01 33239 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33240 ----- ------------ --------------- ----- ------------ --------------- 33241 3 2.636873 1 Ne s 10 -1.413117 1 Ne dxx 33242 13 -1.413117 1 Ne dyy 15 -1.413117 1 Ne dzz 33243 1 -0.440164 1 Ne s 2 0.402970 1 Ne s 33244 33245 ----------------------- 33246 Performance information 33247 ----------------------- 33248 33249 Timer overhead = 6.00D-07 seconds/call 33250 33251 Nr. of calls CPU time (s) Wall time (s) GFlops 33252 --------------- ------------------- ------------------------------ ------------------- 33253Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 33254dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.23E-4 2.23E-4 4.46E-5 0.0 0.0 0.0 33255dft: gues 1 1 1 2.20E-2 2.25E-2 2.30E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 33256dft: xc 5 5 5 8.10E-2 8.35E-2 8.60E-2 8.67E-2 8.67E-2 8.67E-2 1.73E-2 0.0 0.0 0.0 33257dft:xcrho 30 42 50 1.00E-2 1.10E-2 1.20E-2 1.09E-2 1.11E-2 1.16E-2 2.33E-4 0.0 0.0 0.0 33258dft:tabcd 30 42 50 5.00E-3 7.50E-3 9.00E-3 7.60E-3 7.98E-3 8.99E-3 1.80E-4 0.0 0.0 0.0 33259dft:ebf 30 42 50 5.00E-3 6.25E-3 8.00E-3 6.16E-3 6.41E-3 6.85E-3 1.37E-4 0.0 0.0 0.0 33260dft:excf 30 42 50 1.50E-2 1.60E-2 1.80E-2 1.52E-2 1.56E-2 1.62E-2 3.25E-4 0.0 0.0 0.0 33261dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.93E-4 2.94E-4 2.95E-4 4.91E-5 0.0 0.0 0.0 33262dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.77E-5 4.12E-5 8.25E-6 0.0 0.0 0.0 33263dft:bld12 5 5 5 9.99E-4 1.00E-3 1.00E-3 4.70E-4 4.76E-4 4.79E-4 9.58E-5 0.0 0.0 0.0 33264dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.68E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 33265dft:fockb 5 5 5 8.20E-2 8.45E-2 8.70E-2 8.72E-2 8.72E-2 8.72E-2 1.74E-2 0.0 0.0 0.0 33266dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 1.00E-3 1.04E-3 1.06E-3 2.58E-5 0.0 0.0 0.0 33267dft:scfen 1 1 1 1.00E-3 1.75E-3 2.00E-3 2.37E-3 2.37E-3 2.37E-3 2.37E-3 0.0 0.0 0.0 33268dft:scf 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 33269dft:total 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 33270 33271 The average no. of pstat calls per process was 2.49D+02 33272 with a timing overhead of 1.49D-04s 33273 33274 33275 Task times cpu: 0.1s wall: 0.1s 33276 33277 33278 NWChem Input Module 33279 ------------------- 33280 33281 33282 33283 NWChem DFT Module 33284 ----------------- 33285 33286 33287 33288 33289 Summary of "ao basis" -> "ao basis" (cartesian) 33290 ------------------------------------------------------------------------------ 33291 Tag Description Shells Functions and Types 33292 ---------------- ------------------------------ ------ --------------------- 33293 Ne user specified 6 15 3s2p1d 33294 33295 33296 Caching 1-el integrals 33297 33298 General Information 33299 ------------------- 33300 SCF calculation type: DFT 33301 Wavefunction type: closed shell. 33302 No. of atoms : 1 33303 No. of electrons : 10 33304 Alpha electrons : 5 33305 Beta electrons : 5 33306 Charge : 0 33307 Spin multiplicity: 1 33308 Use of symmetry is: off; symmetry adaption is: off 33309 Maximum number of iterations: 30 33310 AO basis - number of functions: 15 33311 number of shells: 6 33312 Convergence on energy requested: 1.00D-06 33313 Convergence on density requested: 1.00D-05 33314 Convergence on gradient requested: 5.00D-04 33315 33316 XC Information 33317 -------------- 33318 Slater Exchange Functional 1.000 local 33319 VWN V Correlation Functional 1.000 local 33320 33321 Grid Information 33322 ---------------- 33323 Grid used for XC integration: medium 33324 Radial quadrature: Mura-Knowles 33325 Angular quadrature: Lebedev. 33326 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 33327 --- ---------- --------- --------- --------- 33328 Ne 0.50 49 3.0 434 33329 Grid pruning is: on 33330 Number of quadrature shells: 49 33331 Spatial weights used: Erf1 33332 33333 Convergence Information 33334 ----------------------- 33335 Convergence aids based upon iterative change in 33336 total energy or number of iterations. 33337 Levelshifting, if invoked, occurs when the 33338 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 33339 DIIS, if invoked, will attempt to extrapolate 33340 using up to (NFOCK): 10 stored Fock matrices. 33341 33342 Damping( 0%) Levelshifting(0.5) DIIS 33343 --------------- ------------------- --------------- 33344 dE on: start ASAP start 33345 dE off: 2 iters 30 iters 30 iters 33346 33347 33348 Screening Tolerance Information 33349 ------------------------------- 33350 Density screening/tol_rho: 1.00D-10 33351 AO Gaussian exp screening on grid/accAOfunc: 14 33352 CD Gaussian exp screening on grid/accCDfunc: 20 33353 XC Gaussian exp screening on grid/accXCfunc: 20 33354 Schwarz screening/accCoul: 1.00D-08 33355 33356 ================================== 33357 === Current Density Functional === 33358 ================================== 33359 33360 0.56790000 Hartree-Fock Exchange 33361 1.00000000 M08-SO (Y Zhao, DG Truhlar, J.Chem.TheoryComput. 4, 1849 (2008) doi:10.1021/ct800246v) 33362 33363 Superposition of Atomic Density Guess 33364 ------------------------------------- 33365 33366 Sum of atomic energies: -128.50462544 33367 33368 Non-variational initial energy 33369 ------------------------------ 33370 33371 Total energy = -128.504625 33372 1-e energy = -182.542959 33373 2-e energy = 54.038334 33374 HOMO = -0.852610 33375 LUMO = 1.078259 33376 33377 Time after variat. SCF: 12.2 33378 Time prior to 1st pass: 12.2 33379 33380 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 33381 Record size in doubles = 12289 No. of grid_pts per rec = 3070 33382 Max. records in memory = 3 Max. recs in file = 253312716 33383 33384 33385 Memory utilization after 1st SCF pass: 33386 Heap Space remaining (MW): 13.07 13069003 33387 Stack Space remaining (MW): 13.11 13107024 33388 33389 convergence iter energy DeltaE RMS-Dens Diis-err time 33390 ---------------- ----- ----------------- --------- --------- --------- ------ 33391 d= 0,ls=0.0,diis 1 -128.8953445305 -1.29D+02 8.67D-03 1.15D-01 12.2 33392 d= 0,ls=0.0,diis 2 -128.8973127717 -1.97D-03 2.17D-03 2.37D-03 12.2 33393 d= 0,ls=0.0,diis 3 -128.8973929586 -8.02D-05 9.36D-04 1.51D-03 12.2 33394 d= 0,ls=0.0,diis 4 -128.8974939549 -1.01D-04 3.98D-05 5.49D-07 12.2 33395 d= 0,ls=0.0,diis 5 -128.8974940016 -4.68D-08 1.33D-06 4.00D-09 12.3 33396 33397 33398 Total DFT energy = -128.897494001618 33399 One electron energy = -182.421915735459 33400 Coulomb energy = 65.956571930585 33401 Exchange-Corr. energy = -12.432150196745 33402 Nuclear repulsion energy = 0.000000000000 33403 33404 Numeric. integr. density = 9.999999391219 33405 33406 Total iterative time = 0.1s 33407 33408 33409 33410 DFT Final Molecular Orbital Analysis 33411 ------------------------------------ 33412 33413 Vector 1 Occ=2.000000D+00 E=-3.151740D+01 33414 MO Center= -9.1D-18, -8.8D-18, -2.6D-19, r^2= 9.5D-03 33415 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33416 ----- ------------ --------------- ----- ------------ --------------- 33417 1 0.998732 1 Ne s 33418 33419 Vector 2 Occ=2.000000D+00 E=-1.590636D+00 33420 MO Center= 1.1D-16, -4.1D-17, 6.9D-18, r^2= 2.8D-01 33421 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33422 ----- ------------ --------------- ----- ------------ --------------- 33423 2 0.555033 1 Ne s 3 0.545180 1 Ne s 33424 1 -0.260107 1 Ne s 33425 33426 Vector 3 Occ=2.000000D+00 E=-6.877209D-01 33427 MO Center= -5.1D-17, -3.5D-17, 2.7D-17, r^2= 3.5D-01 33428 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33429 ----- ------------ --------------- ----- ------------ --------------- 33430 4 0.758186 1 Ne px 7 0.307801 1 Ne px 33431 6 -0.196755 1 Ne pz 5 0.192104 1 Ne py 33432 33433 Vector 4 Occ=2.000000D+00 E=-6.877209D-01 33434 MO Center= -2.9D-17, 9.3D-17, -5.8D-17, r^2= 3.5D-01 33435 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33436 ----- ------------ --------------- ----- ------------ --------------- 33437 5 0.777112 1 Ne py 8 0.315484 1 Ne py 33438 4 -0.159062 1 Ne px 33439 33440 Vector 5 Occ=2.000000D+00 E=-6.877209D-01 33441 MO Center= 3.9D-17, -7.8D-17, -4.6D-17, r^2= 3.5D-01 33442 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33443 ----- ------------ --------------- ----- ------------ --------------- 33444 6 0.768434 1 Ne pz 9 0.311961 1 Ne pz 33445 4 0.224312 1 Ne px 33446 33447 Vector 6 Occ=0.000000D+00 E= 8.930767D-01 33448 MO Center= -6.0D-17, 5.1D-17, 7.1D-18, r^2= 1.1D+00 33449 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33450 ----- ------------ --------------- ----- ------------ --------------- 33451 7 0.662580 1 Ne px 9 -0.633720 1 Ne pz 33452 8 -0.564690 1 Ne py 4 -0.483032 1 Ne px 33453 6 0.461993 1 Ne pz 5 0.411669 1 Ne py 33454 33455 Vector 7 Occ=0.000000D+00 E= 8.930767D-01 33456 MO Center= 9.2D-17, 1.1D-17, 1.4D-16, r^2= 1.1D+00 33457 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33458 ----- ------------ --------------- ----- ------------ --------------- 33459 9 0.859553 1 Ne pz 6 -0.626630 1 Ne pz 33460 7 0.586965 1 Ne px 4 -0.427908 1 Ne px 33461 8 -0.275913 1 Ne py 5 0.201145 1 Ne py 33462 33463 Vector 8 Occ=0.000000D+00 E= 8.930767D-01 33464 MO Center= -2.7D-16, -3.7D-16, 5.6D-17, r^2= 1.1D+00 33465 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33466 ----- ------------ --------------- ----- ------------ --------------- 33467 8 0.874348 1 Ne py 5 -0.637415 1 Ne py 33468 7 0.613146 1 Ne px 4 -0.446994 1 Ne px 33469 33470 Vector 9 Occ=0.000000D+00 E= 1.172449D+00 33471 MO Center= 1.6D-16, 3.8D-16, -2.5D-16, r^2= 9.2D-01 33472 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33473 ----- ------------ --------------- ----- ------------ --------------- 33474 3 2.635668 1 Ne s 2 -1.480599 1 Ne s 33475 10 -0.556168 1 Ne dxx 13 -0.556168 1 Ne dyy 33476 15 -0.556168 1 Ne dzz 33477 33478 Vector 10 Occ=0.000000D+00 E= 2.768067D+00 33479 MO Center= 2.2D-17, -7.9D-17, -5.3D-17, r^2= 4.1D-01 33480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33481 ----- ------------ --------------- ----- ------------ --------------- 33482 14 1.662881 1 Ne dyz 12 -0.406139 1 Ne dxz 33483 33484 Vector 11 Occ=0.000000D+00 E= 2.768067D+00 33485 MO Center= -1.6D-16, -2.8D-17, 6.3D-17, r^2= 4.1D-01 33486 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33487 ----- ------------ --------------- ----- ------------ --------------- 33488 11 1.222985 1 Ne dxy 12 -1.187176 1 Ne dxz 33489 14 -0.176259 1 Ne dyz 33490 33491 Vector 12 Occ=0.000000D+00 E= 2.768067D+00 33492 MO Center= 1.7D-17, -6.5D-17, -6.5D-17, r^2= 4.1D-01 33493 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33494 ----- ------------ --------------- ----- ------------ --------------- 33495 11 1.201007 1 Ne dxy 12 1.180759 1 Ne dxz 33496 14 0.386881 1 Ne dyz 33497 33498 Vector 13 Occ=0.000000D+00 E= 2.768067D+00 33499 MO Center= -8.0D-17, -4.7D-18, -1.3D-17, r^2= 4.1D-01 33500 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33501 ----- ------------ --------------- ----- ------------ --------------- 33502 13 -0.872232 1 Ne dyy 10 0.831270 1 Ne dxx 33503 11 -0.197865 1 Ne dxy 14 0.191963 1 Ne dyz 33504 33505 Vector 14 Occ=0.000000D+00 E= 2.768067D+00 33506 MO Center= 9.8D-18, 1.6D-17, 2.2D-17, r^2= 4.1D-01 33507 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33508 ----- ------------ --------------- ----- ------------ --------------- 33509 15 0.992785 1 Ne dzz 10 -0.524081 1 Ne dxx 33510 13 -0.468704 1 Ne dyy 33511 33512 Vector 15 Occ=0.000000D+00 E= 4.940590D+00 33513 MO Center= 1.0D-17, -8.8D-18, 4.5D-18, r^2= 5.5D-01 33514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33515 ----- ------------ --------------- ----- ------------ --------------- 33516 3 2.632814 1 Ne s 10 -1.412539 1 Ne dxx 33517 13 -1.412539 1 Ne dyy 15 -1.412539 1 Ne dzz 33518 1 -0.440406 1 Ne s 2 0.403162 1 Ne s 33519 33520 ----------------------- 33521 Performance information 33522 ----------------------- 33523 33524 Timer overhead = 3.00D-07 seconds/call 33525 33526 Nr. of calls CPU time (s) Wall time (s) GFlops 33527 --------------- ------------------- ------------------------------ ------------------- 33528Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 33529dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.24E-4 2.25E-4 4.50E-5 0.0 0.0 0.0 33530dft: gues 1 1 1 2.20E-2 2.32E-2 2.40E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 33531dft: xc 5 5 5 8.00E-2 8.32E-2 8.50E-2 8.64E-2 8.64E-2 8.64E-2 1.73E-2 0.0 0.0 0.0 33532dft:xcrho 30 42 50 1.20E-2 1.25E-2 1.40E-2 1.09E-2 1.12E-2 1.16E-2 2.33E-4 0.0 0.0 0.0 33533dft:tabcd 30 42 50 4.00E-3 6.75E-3 1.00E-2 7.53E-3 7.98E-3 8.62E-3 1.72E-4 0.0 0.0 0.0 33534dft:ebf 30 42 50 5.00E-3 7.00E-3 1.00E-2 6.09E-3 6.43E-3 6.80E-3 1.36E-4 0.0 0.0 0.0 33535dft:excf 30 42 50 1.40E-2 1.55E-2 1.70E-2 1.51E-2 1.56E-2 1.65E-2 3.30E-4 0.0 0.0 0.0 33536dft:diag 6 6 6 0.0 0.0 0.0 2.95E-4 2.95E-4 2.97E-4 4.95E-5 0.0 0.0 0.0 33537dft:vcoul 5 5 5 0.0 0.0 0.0 3.62E-5 3.77E-5 3.93E-5 7.87E-6 0.0 0.0 0.0 33538dft:bld12 5 5 5 0.0 0.0 0.0 4.68E-4 4.69E-4 4.69E-4 9.39E-5 0.0 0.0 0.0 33539dft:diis 5 5 5 1.00E-3 1.50E-3 2.00E-3 1.69E-3 1.69E-3 1.69E-3 3.38E-4 0.0 0.0 0.0 33540dft:fockb 5 5 5 8.10E-2 8.42E-2 8.60E-2 8.69E-2 8.69E-2 8.69E-2 1.74E-2 0.0 0.0 0.0 33541dft:dgemm 41 41 41 1.00E-3 1.25E-3 2.00E-3 1.00E-3 1.04E-3 1.06E-3 2.58E-5 0.0 0.0 0.0 33542dft:scfen 1 1 1 1.00E-3 1.50E-3 2.00E-3 2.32E-3 2.32E-3 2.32E-3 2.32E-3 0.0 0.0 0.0 33543dft:scf 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 33544dft:total 1 1 1 0.12 0.12 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 33545 33546 The average no. of pstat calls per process was 2.49D+02 33547 with a timing overhead of 7.47D-05s 33548 33549 33550 Task times cpu: 0.1s wall: 0.1s 33551 33552 33553 NWChem Input Module 33554 ------------------- 33555 33556 33557 33558 NWChem DFT Module 33559 ----------------- 33560 33561 33562 33563 33564 Summary of "ao basis" -> "ao basis" (cartesian) 33565 ------------------------------------------------------------------------------ 33566 Tag Description Shells Functions and Types 33567 ---------------- ------------------------------ ------ --------------------- 33568 Ne user specified 6 15 3s2p1d 33569 33570 33571 Caching 1-el integrals 33572 33573 General Information 33574 ------------------- 33575 SCF calculation type: DFT 33576 Wavefunction type: closed shell. 33577 No. of atoms : 1 33578 No. of electrons : 10 33579 Alpha electrons : 5 33580 Beta electrons : 5 33581 Charge : 0 33582 Spin multiplicity: 1 33583 Use of symmetry is: off; symmetry adaption is: off 33584 Maximum number of iterations: 30 33585 AO basis - number of functions: 15 33586 number of shells: 6 33587 Convergence on energy requested: 1.00D-06 33588 Convergence on density requested: 1.00D-05 33589 Convergence on gradient requested: 5.00D-04 33590 33591 XC Information 33592 -------------- 33593 Slater Exchange Functional 1.000 local 33594 VWN V Correlation Functional 1.000 local 33595 33596 Grid Information 33597 ---------------- 33598 Grid used for XC integration: medium 33599 Radial quadrature: Mura-Knowles 33600 Angular quadrature: Lebedev. 33601 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 33602 --- ---------- --------- --------- --------- 33603 Ne 0.50 49 3.0 434 33604 Grid pruning is: on 33605 Number of quadrature shells: 49 33606 Spatial weights used: Erf1 33607 33608 Convergence Information 33609 ----------------------- 33610 Convergence aids based upon iterative change in 33611 total energy or number of iterations. 33612 Levelshifting, if invoked, occurs when the 33613 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 33614 DIIS, if invoked, will attempt to extrapolate 33615 using up to (NFOCK): 10 stored Fock matrices. 33616 33617 Damping( 0%) Levelshifting(0.5) DIIS 33618 --------------- ------------------- --------------- 33619 dE on: start ASAP start 33620 dE off: 2 iters 30 iters 30 iters 33621 33622 33623 Screening Tolerance Information 33624 ------------------------------- 33625 Density screening/tol_rho: 1.00D-10 33626 AO Gaussian exp screening on grid/accAOfunc: 14 33627 CD Gaussian exp screening on grid/accCDfunc: 20 33628 XC Gaussian exp screening on grid/accXCfunc: 20 33629 Schwarz screening/accCoul: 1.00D-08 33630 33631 ================================== 33632 === Current Density Functional === 33633 ================================== 33634 33635 1.00000000 M11-L (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 33636 33637 Superposition of Atomic Density Guess 33638 ------------------------------------- 33639 33640 Sum of atomic energies: -128.50462544 33641 33642 Non-variational initial energy 33643 ------------------------------ 33644 33645 Total energy = -128.504625 33646 1-e energy = -182.542959 33647 2-e energy = 54.038334 33648 HOMO = -0.852610 33649 LUMO = 1.078259 33650 33651 Time after variat. SCF: 12.3 33652 Time prior to 1st pass: 12.3 33653 33654 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 33655 Record size in doubles = 12289 No. of grid_pts per rec = 3070 33656 Max. records in memory = 3 Max. recs in file = 253312716 33657 33658 33659 Memory utilization after 1st SCF pass: 33660 Heap Space remaining (MW): 13.07 13069003 33661 Stack Space remaining (MW): 13.11 13107024 33662 33663 convergence iter energy DeltaE RMS-Dens Diis-err time 33664 ---------------- ----- ----------------- --------- --------- --------- ------ 33665 d= 0,ls=0.0,diis 1 -128.8692430101 -1.29D+02 1.48D-02 2.30D-01 12.3 33666 d= 0,ls=0.0,diis 2 -128.8759683667 -6.73D-03 6.59D-04 3.05D-04 12.3 33667 d= 0,ls=0.0,diis 3 -128.8759725999 -4.23D-06 3.36D-04 1.27D-04 12.3 33668 d= 0,ls=0.0,diis 4 -128.8759823809 -9.78D-06 3.77D-05 1.83D-06 12.4 33669 d= 0,ls=0.0,diis 5 -128.8759825319 -1.51D-07 5.21D-07 4.35D-10 12.4 33670 33671 33672 Total DFT energy = -128.875982531855 33673 One electron energy = -182.629361953159 33674 Coulomb energy = 66.224764216890 33675 Exchange-Corr. energy = -12.471384795587 33676 Nuclear repulsion energy = 0.000000000000 33677 33678 Numeric. integr. density = 9.999999370087 33679 33680 Total iterative time = 0.1s 33681 33682 33683 33684 DFT Final Molecular Orbital Analysis 33685 ------------------------------------ 33686 33687 Vector 1 Occ=2.000000D+00 E=-3.124132D+01 33688 MO Center= 1.0D-18, -1.7D-18, -1.1D-18, r^2= 9.4D-03 33689 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33690 ----- ------------ --------------- ----- ------------ --------------- 33691 1 1.002809 1 Ne s 33692 33693 Vector 2 Occ=2.000000D+00 E=-1.575239D+00 33694 MO Center= -3.9D-17, 1.9D-17, -3.6D-17, r^2= 2.5D-01 33695 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33696 ----- ------------ --------------- ----- ------------ --------------- 33697 2 0.624974 1 Ne s 3 0.413404 1 Ne s 33698 1 -0.254241 1 Ne s 33699 33700 Vector 3 Occ=2.000000D+00 E=-5.380078D-01 33701 MO Center= 3.6D-17, 3.0D-17, 7.7D-17, r^2= 3.6D-01 33702 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33703 ----- ------------ --------------- ----- ------------ --------------- 33704 6 0.782903 1 Ne pz 9 0.325181 1 Ne pz 33705 33706 Vector 4 Occ=2.000000D+00 E=-5.380078D-01 33707 MO Center= 3.8D-17, -1.1D-16, 1.3D-16, r^2= 3.6D-01 33708 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33709 ----- ------------ --------------- ----- ------------ --------------- 33710 5 0.777149 1 Ne py 8 0.322791 1 Ne py 33711 33712 Vector 5 Occ=2.000000D+00 E=-5.380078D-01 33713 MO Center= -1.5D-17, 9.1D-18, -5.9D-18, r^2= 3.6D-01 33714 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33715 ----- ------------ --------------- ----- ------------ --------------- 33716 4 0.778947 1 Ne px 7 0.323538 1 Ne px 33717 5 0.160740 1 Ne py 33718 33719 Vector 6 Occ=0.000000D+00 E= 8.438635D-01 33720 MO Center= -5.7D-16, 6.2D-16, 7.0D-16, r^2= 1.1D+00 33721 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33722 ----- ------------ --------------- ----- ------------ --------------- 33723 9 0.687261 1 Ne pz 8 0.618343 1 Ne py 33724 7 -0.548614 1 Ne px 6 -0.504630 1 Ne pz 33725 5 -0.454026 1 Ne py 4 0.402827 1 Ne px 33726 33727 Vector 7 Occ=0.000000D+00 E= 8.438635D-01 33728 MO Center= 2.0D-15, 9.4D-16, 8.3D-16, r^2= 1.1D+00 33729 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33730 ----- ------------ --------------- ----- ------------ --------------- 33731 7 0.922190 1 Ne px 4 -0.677130 1 Ne px 33732 8 0.422320 1 Ne py 9 0.356179 1 Ne pz 33733 5 -0.310094 1 Ne py 6 -0.261529 1 Ne pz 33734 33735 Vector 8 Occ=0.000000D+00 E= 8.438635D-01 33736 MO Center= -5.7D-17, 1.2D-15, -1.2D-15, r^2= 1.1D+00 33737 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33738 ----- ------------ --------------- ----- ------------ --------------- 33739 8 0.771330 1 Ne py 9 -0.745964 1 Ne pz 33740 5 -0.566359 1 Ne py 6 0.547733 1 Ne pz 33741 33742 Vector 9 Occ=0.000000D+00 E= 1.057950D+00 33743 MO Center= -1.3D-15, -2.6D-15, -2.2D-16, r^2= 9.5D-01 33744 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33745 ----- ------------ --------------- ----- ------------ --------------- 33746 3 2.664369 1 Ne s 2 -1.451340 1 Ne s 33747 10 -0.558600 1 Ne dxx 13 -0.558600 1 Ne dyy 33748 15 -0.558600 1 Ne dzz 33749 33750 Vector 10 Occ=0.000000D+00 E= 2.685447D+00 33751 MO Center= -2.4D-16, 1.9D-16, -2.7D-16, r^2= 4.1D-01 33752 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33753 ----- ------------ --------------- ----- ------------ --------------- 33754 12 1.363791 1 Ne dxz 11 -1.009512 1 Ne dxy 33755 10 -0.198172 1 Ne dxx 33756 33757 Vector 11 Occ=0.000000D+00 E= 2.685447D+00 33758 MO Center= -9.0D-17, -6.3D-17, -2.9D-17, r^2= 4.1D-01 33759 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33760 ----- ------------ --------------- ----- ------------ --------------- 33761 14 1.442247 1 Ne dyz 13 -0.475985 1 Ne dyy 33762 10 0.423577 1 Ne dxx 12 0.309170 1 Ne dxz 33763 33764 Vector 12 Occ=0.000000D+00 E= 2.685447D+00 33765 MO Center= 9.2D-17, -1.1D-17, 2.6D-17, r^2= 4.1D-01 33766 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33767 ----- ------------ --------------- ----- ------------ --------------- 33768 14 -0.826047 1 Ne dyz 10 0.793941 1 Ne dxx 33769 13 -0.617795 1 Ne dyy 11 -0.479878 1 Ne dxy 33770 15 -0.176147 1 Ne dzz 33771 33772 Vector 13 Occ=0.000000D+00 E= 2.685447D+00 33773 MO Center= 1.3D-16, -2.2D-17, -7.7D-18, r^2= 4.1D-01 33774 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33775 ----- ------------ --------------- ----- ------------ --------------- 33776 11 1.319035 1 Ne dxy 12 1.016155 1 Ne dxz 33777 14 -0.420733 1 Ne dyz 33778 33779 Vector 14 Occ=0.000000D+00 E= 2.685447D+00 33780 MO Center= -2.8D-17, 1.2D-16, 9.8D-17, r^2= 4.1D-01 33781 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33782 ----- ------------ --------------- ----- ------------ --------------- 33783 15 0.977799 1 Ne dzz 13 -0.610881 1 Ne dyy 33784 10 -0.366918 1 Ne dxx 14 -0.240227 1 Ne dyz 33785 33786 Vector 15 Occ=0.000000D+00 E= 4.981578D+00 33787 MO Center= -3.1D-17, 4.7D-18, 4.0D-20, r^2= 5.5D-01 33788 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33789 ----- ------------ --------------- ----- ------------ --------------- 33790 3 2.627864 1 Ne s 10 -1.411296 1 Ne dxx 33791 13 -1.411296 1 Ne dyy 15 -1.411296 1 Ne dzz 33792 1 -0.434429 1 Ne s 2 0.407223 1 Ne s 33793 33794 ----------------------- 33795 Performance information 33796 ----------------------- 33797 33798 Timer overhead = 6.00D-07 seconds/call 33799 33800 Nr. of calls CPU time (s) Wall time (s) GFlops 33801 --------------- ------------------- ------------------------------ ------------------- 33802Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 33803dft: 1-e 5 5 5 0.0 0.0 0.0 2.23E-4 2.24E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 33804dft: gues 1 1 1 2.20E-2 2.25E-2 2.40E-2 2.35E-2 2.35E-2 2.36E-2 2.36E-2 0.0 0.0 0.0 33805dft: xc 5 5 5 7.50E-2 7.60E-2 7.70E-2 7.95E-2 7.95E-2 7.95E-2 1.59E-2 0.0 0.0 0.0 33806dft:xcrho 30 42 50 1.00E-2 1.22E-2 1.40E-2 1.09E-2 1.11E-2 1.16E-2 2.33E-4 0.0 0.0 0.0 33807dft:tabcd 30 42 50 6.00E-3 7.50E-3 9.00E-3 7.61E-3 7.76E-3 8.12E-3 1.62E-4 0.0 0.0 0.0 33808dft:ebf 30 42 50 5.00E-3 6.25E-3 9.00E-3 6.17E-3 6.41E-3 6.86E-3 1.37E-4 0.0 0.0 0.0 33809dft:excf 30 42 50 1.60E-2 1.82E-2 2.00E-2 1.83E-2 1.87E-2 1.95E-2 3.91E-4 0.0 0.0 0.0 33810dft:diag 6 6 6 0.0 0.0 0.0 2.90E-4 2.90E-4 2.92E-4 4.86E-5 0.0 0.0 0.0 33811dft:vcoul 5 5 5 0.0 0.0 0.0 3.46E-5 3.62E-5 3.74E-5 7.49E-6 0.0 0.0 0.0 33812dft:bld12 5 5 5 0.0 0.0 0.0 4.70E-4 4.70E-4 4.70E-4 9.40E-5 0.0 0.0 0.0 33813dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 1.69E-3 1.69E-3 1.69E-3 3.39E-4 0.0 0.0 0.0 33814dft:fockb 5 5 5 7.50E-2 7.60E-2 7.70E-2 7.99E-2 7.99E-2 7.99E-2 1.60E-2 0.0 0.0 0.0 33815dft:dgemm 41 41 41 0.0 0.0 0.0 9.86E-4 1.03E-3 1.04E-3 2.54E-5 0.0 0.0 0.0 33816dft:scfen 1 1 1 1.00E-3 1.75E-3 2.00E-3 2.33E-3 2.33E-3 2.33E-3 2.33E-3 0.0 0.0 0.0 33817dft:scf 1 1 1 0.10 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 33818dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 33819 33820 The average no. of pstat calls per process was 2.49D+02 33821 with a timing overhead of 1.49D-04s 33822 33823 33824 Task times cpu: 0.1s wall: 0.1s 33825 33826 33827 NWChem Input Module 33828 ------------------- 33829 33830 33831 33832 NWChem DFT Module 33833 ----------------- 33834 33835 33836 33837 33838 Summary of "ao basis" -> "ao basis" (cartesian) 33839 ------------------------------------------------------------------------------ 33840 Tag Description Shells Functions and Types 33841 ---------------- ------------------------------ ------ --------------------- 33842 Ne user specified 6 15 3s2p1d 33843 33844 33845 int_init: cando_txs set to always be F 33846 Caching 1-el integrals 33847 33848 General Information 33849 ------------------- 33850 SCF calculation type: DFT 33851 Wavefunction type: closed shell. 33852 No. of atoms : 1 33853 No. of electrons : 10 33854 Alpha electrons : 5 33855 Beta electrons : 5 33856 Charge : 0 33857 Spin multiplicity: 1 33858 Use of symmetry is: off; symmetry adaption is: off 33859 Maximum number of iterations: 30 33860 This is a Direct SCF calculation. 33861 AO basis - number of functions: 15 33862 number of shells: 6 33863 Convergence on energy requested: 1.00D-06 33864 Convergence on density requested: 1.00D-05 33865 Convergence on gradient requested: 5.00D-04 33866 33867 XC Information 33868 -------------- 33869 Slater Exchange Functional 1.000 local 33870 VWN V Correlation Functional 1.000 local 33871 33872 Range-Separation Parameters 33873 --------------------------- 33874 Alpha : 0.43 33875 Beta : 0.57 33876 Gamma : 0.25 33877 Short-Range HF : F 33878 33879 Grid Information 33880 ---------------- 33881 Grid used for XC integration: medium 33882 Radial quadrature: Mura-Knowles 33883 Angular quadrature: Lebedev. 33884 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 33885 --- ---------- --------- --------- --------- 33886 Ne 0.50 49 3.0 434 33887 Grid pruning is: on 33888 Number of quadrature shells: 49 33889 Spatial weights used: Erf1 33890 33891 Convergence Information 33892 ----------------------- 33893 Convergence aids based upon iterative change in 33894 total energy or number of iterations. 33895 Levelshifting, if invoked, occurs when the 33896 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 33897 DIIS, if invoked, will attempt to extrapolate 33898 using up to (NFOCK): 10 stored Fock matrices. 33899 33900 Damping( 0%) Levelshifting(0.5) DIIS 33901 --------------- ------------------- --------------- 33902 dE on: start ASAP start 33903 dE off: 2 iters 30 iters 30 iters 33904 33905 33906 Screening Tolerance Information 33907 ------------------------------- 33908 Density screening/tol_rho: 1.00D-10 33909 AO Gaussian exp screening on grid/accAOfunc: 14 33910 CD Gaussian exp screening on grid/accCDfunc: 20 33911 XC Gaussian exp screening on grid/accXCfunc: 20 33912 Schwarz screening/accCoul: 1.00D-08 33913 33914 ================================== 33915 === Current Density Functional === 33916 ================================== 33917 33918 1.00000000 Hartree-Fock Exchange 33919 1.00000000 M11 (R Peverati, DG Truhlar, J.Phys.Chem.Lett. 2, 2810 (2011) doi:10.1021/jz201170d) 33920 33921 Range-Separation Parameters 33922 --------------------------- 33923 Alpha : 0.43 33924 Beta : 0.57 33925 Gamma : 0.25 33926 Short-Range HF : F 33927 33928 Superposition of Atomic Density Guess 33929 ------------------------------------- 33930 33931 Sum of atomic energies: -128.50462544 33932 33933 Non-variational initial energy 33934 ------------------------------ 33935 33936 Total energy = -128.504625 33937 1-e energy = -182.542959 33938 2-e energy = 54.038334 33939 HOMO = -0.852610 33940 LUMO = 1.078259 33941 33942 Time after variat. SCF: 12.4 33943 Time prior to 1st pass: 12.4 33944 33945 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 33946 Record size in doubles = 12289 No. of grid_pts per rec = 3070 33947 Max. records in memory = 3 Max. recs in file = 253312716 33948 33949 33950 Memory utilization after 1st SCF pass: 33951 Heap Space remaining (MW): 13.07 13069846 33952 Stack Space remaining (MW): 13.11 13107024 33953 33954 convergence iter energy DeltaE RMS-Dens Diis-err time 33955 ---------------- ----- ----------------- --------- --------- --------- ------ 33956 d= 0,ls=0.0,diis 1 -128.9354049610 -1.29D+02 1.25D-02 1.10D-01 12.4 33957 d= 0,ls=0.0,diis 2 -128.9387966035 -3.39D-03 2.88D-03 4.73D-03 12.4 33958 d= 0,ls=0.0,diis 3 -128.9390040158 -2.07D-04 1.12D-03 2.20D-03 12.5 33959 d= 0,ls=0.0,diis 4 -128.9391445844 -1.41D-04 8.11D-05 1.35D-06 12.5 33960 d= 0,ls=0.0,diis 5 -128.9391447381 -1.54D-07 2.12D-06 1.09D-08 12.5 33961 33962 33963 Total DFT energy = -128.939144738145 33964 One electron energy = -182.352942175808 33965 Coulomb energy = 65.878750661625 33966 Exchange-Corr. energy = -12.464953223961 33967 Nuclear repulsion energy = 0.000000000000 33968 33969 Numeric. integr. density = 9.999999389894 33970 33971 Total iterative time = 0.1s 33972 33973 33974 33975 DFT Final Molecular Orbital Analysis 33976 ------------------------------------ 33977 33978 Vector 1 Occ=2.000000D+00 E=-3.135221D+01 33979 MO Center= -5.9D-18, -2.7D-19, -7.4D-19, r^2= 9.5D-03 33980 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33981 ----- ------------ --------------- ----- ------------ --------------- 33982 1 0.999039 1 Ne s 33983 33984 Vector 2 Occ=2.000000D+00 E=-1.580393D+00 33985 MO Center= 1.7D-17, -5.4D-17, -3.0D-17, r^2= 2.8D-01 33986 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33987 ----- ------------ --------------- ----- ------------ --------------- 33988 3 0.569040 1 Ne s 2 0.543577 1 Ne s 33989 1 -0.259934 1 Ne s 33990 33991 Vector 3 Occ=2.000000D+00 E=-7.088285D-01 33992 MO Center= 5.5D-18, -2.1D-17, -5.6D-18, r^2= 3.5D-01 33993 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 33994 ----- ------------ --------------- ----- ------------ --------------- 33995 5 0.614021 1 Ne py 4 -0.497664 1 Ne px 33996 8 0.249594 1 Ne py 7 -0.202296 1 Ne px 33997 6 -0.159340 1 Ne pz 33998 33999 Vector 4 Occ=2.000000D+00 E=-7.088285D-01 34000 MO Center= -4.6D-17, -7.6D-18, 2.3D-17, r^2= 3.5D-01 34001 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34002 ----- ------------ --------------- ----- ------------ --------------- 34003 4 0.609334 1 Ne px 5 0.406384 1 Ne py 34004 6 -0.337112 1 Ne pz 7 0.247689 1 Ne px 34005 8 0.165192 1 Ne py 34006 34007 Vector 5 Occ=2.000000D+00 E=-7.088285D-01 34008 MO Center= 4.0D-17, 2.0D-17, 2.4D-17, r^2= 3.5D-01 34009 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34010 ----- ------------ --------------- ----- ------------ --------------- 34011 6 0.714876 1 Ne pz 5 0.328497 1 Ne py 34012 9 0.290591 1 Ne pz 4 0.176417 1 Ne px 34013 34014 Vector 6 Occ=0.000000D+00 E= 9.479973D-01 34015 MO Center= -4.8D-18, -1.7D-17, 1.6D-17, r^2= 1.1D+00 34016 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34017 ----- ------------ --------------- ----- ------------ --------------- 34018 8 1.069617 1 Ne py 5 -0.780082 1 Ne py 34019 34020 Vector 7 Occ=0.000000D+00 E= 9.479973D-01 34021 MO Center= 1.5D-17, -4.4D-17, 3.5D-17, r^2= 1.1D+00 34022 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34023 ----- ------------ --------------- ----- ------------ --------------- 34024 9 1.073192 1 Ne pz 6 -0.782690 1 Ne pz 34025 34026 Vector 8 Occ=0.000000D+00 E= 9.479973D-01 34027 MO Center= -6.8D-16, -7.1D-17, -1.6D-17, r^2= 1.1D+00 34028 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34029 ----- ------------ --------------- ----- ------------ --------------- 34030 7 1.071688 1 Ne px 4 -0.781593 1 Ne px 34031 34032 Vector 9 Occ=0.000000D+00 E= 1.238646D+00 34033 MO Center= 6.4D-16, 1.2D-16, 9.8D-18, r^2= 9.1D-01 34034 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34035 ----- ------------ --------------- ----- ------------ --------------- 34036 3 2.591979 1 Ne s 2 -1.490794 1 Ne s 34037 10 -0.535171 1 Ne dxx 13 -0.535171 1 Ne dyy 34038 15 -0.535171 1 Ne dzz 34039 34040 Vector 10 Occ=0.000000D+00 E= 2.791306D+00 34041 MO Center= -1.9D-16, 1.0D-17, 1.7D-17, r^2= 4.1D-01 34042 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34043 ----- ------------ --------------- ----- ------------ --------------- 34044 13 -0.842782 1 Ne dyy 10 0.799659 1 Ne dxx 34045 14 -0.477780 1 Ne dyz 12 -0.232082 1 Ne dxz 34046 34047 Vector 11 Occ=0.000000D+00 E= 2.791306D+00 34048 MO Center= 2.2D-17, 5.9D-17, -8.1D-17, r^2= 4.1D-01 34049 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34050 ----- ------------ --------------- ----- ------------ --------------- 34051 12 1.294694 1 Ne dxz 11 -1.105737 1 Ne dxy 34052 10 0.177905 1 Ne dxx 34053 34054 Vector 12 Occ=0.000000D+00 E= 2.791306D+00 34055 MO Center= 4.1D-17, 9.6D-17, -2.2D-17, r^2= 4.1D-01 34056 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34057 ----- ------------ --------------- ----- ------------ --------------- 34058 15 0.995743 1 Ne dzz 10 -0.530564 1 Ne dxx 34059 13 -0.465179 1 Ne dyy 34060 34061 Vector 13 Occ=0.000000D+00 E= 2.791306D+00 34062 MO Center= 5.5D-18, 1.1D-16, -5.4D-17, r^2= 4.1D-01 34063 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34064 ----- ------------ --------------- ----- ------------ --------------- 34065 14 1.408289 1 Ne dyz 11 0.766909 1 Ne dxy 34066 12 0.496909 1 Ne dxz 13 -0.230888 1 Ne dyy 34067 10 0.189142 1 Ne dxx 34068 34069 Vector 14 Occ=0.000000D+00 E= 2.791306D+00 34070 MO Center= -3.5D-17, 4.7D-17, -3.1D-18, r^2= 4.1D-01 34071 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34072 ----- ------------ --------------- ----- ------------ --------------- 34073 11 1.075521 1 Ne dxy 12 1.009861 1 Ne dxz 34074 14 -0.885401 1 Ne dyz 34075 34076 Vector 15 Occ=0.000000D+00 E= 4.895981D+00 34077 MO Center= 1.3D-17, -1.2D-18, 2.8D-19, r^2= 5.6D-01 34078 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34079 ----- ------------ --------------- ----- ------------ --------------- 34080 3 2.670861 1 Ne s 10 -1.420605 1 Ne dxx 34081 13 -1.420605 1 Ne dyy 15 -1.420605 1 Ne dzz 34082 1 -0.439625 1 Ne s 2 0.380577 1 Ne s 34083 34084 ----------------------- 34085 Performance information 34086 ----------------------- 34087 34088 Timer overhead = 4.00D-07 seconds/call 34089 34090 Nr. of calls CPU time (s) Wall time (s) GFlops 34091 --------------- ------------------- ------------------------------ ------------------- 34092Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 34093dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.25E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 34094dft: gues 1 1 1 1.50E-2 1.67E-2 1.80E-2 1.86E-2 1.86E-2 1.86E-2 1.86E-2 0.0 0.0 0.0 34095dft: xc 5 5 5 6.60E-2 6.62E-2 6.70E-2 6.99E-2 6.99E-2 6.99E-2 1.40E-2 0.0 0.0 0.0 34096dft:xcrho 30 42 60 1.00E-2 1.07E-2 1.20E-2 1.10E-2 1.12E-2 1.15E-2 1.92E-4 0.0 0.0 0.0 34097dft:tabcd 30 42 60 9.00E-3 1.00E-2 1.10E-2 7.65E-3 7.74E-3 7.87E-3 1.31E-4 0.0 0.0 0.0 34098dft:ebf 30 42 60 5.00E-3 5.50E-3 7.00E-3 6.17E-3 6.46E-3 6.95E-3 1.16E-4 0.0 0.0 0.0 34099dft:excf 30 42 60 1.70E-2 1.75E-2 1.90E-2 1.82E-2 1.87E-2 1.91E-2 3.19E-4 0.0 0.0 0.0 34100dft:diag 6 6 6 0.0 0.0 0.0 2.91E-4 2.92E-4 2.93E-4 4.89E-5 0.0 0.0 0.0 34101dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.67E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 34102dft:bld12 5 5 5 9.99E-4 1.75E-3 2.00E-3 4.83E-4 4.84E-4 4.84E-4 9.68E-5 0.0 0.0 0.0 34103dft:diis 5 5 5 2.00E-3 2.75E-3 3.00E-3 1.69E-3 1.70E-3 1.70E-3 3.39E-4 0.0 0.0 0.0 34104dft:fockb 5 5 5 6.60E-2 6.62E-2 6.70E-2 7.04E-2 7.04E-2 7.04E-2 1.41E-2 0.0 0.0 0.0 34105dft:dgemm 41 41 41 9.99E-4 9.99E-4 1.00E-3 9.94E-4 1.03E-3 1.05E-3 2.56E-5 0.0 0.0 0.0 34106dft:scfen 1 1 1 2.00E-3 2.50E-3 3.00E-3 2.35E-3 2.35E-3 2.35E-3 2.35E-3 0.0 0.0 0.0 34107dft:scf 1 1 1 8.90E-2 9.05E-2 9.20E-2 9.59E-2 9.59E-2 9.59E-2 9.59E-2 0.0 0.0 0.0 34108dft:total 1 1 1 9.60E-2 9.70E-2 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 34109 34110 The average no. of pstat calls per process was 2.49D+02 34111 with a timing overhead of 9.96D-05s 34112 34113 34114 Task times cpu: 0.1s wall: 0.1s 34115 34116 34117 NWChem Input Module 34118 ------------------- 34119 34120 34121 34122 NWChem DFT Module 34123 ----------------- 34124 34125 34126 34127 34128 Summary of "ao basis" -> "ao basis" (cartesian) 34129 ------------------------------------------------------------------------------ 34130 Tag Description Shells Functions and Types 34131 ---------------- ------------------------------ ------ --------------------- 34132 Ne user specified 6 15 3s2p1d 34133 34134 34135 Caching 1-el integrals 34136 34137 General Information 34138 ------------------- 34139 SCF calculation type: DFT 34140 Wavefunction type: closed shell. 34141 No. of atoms : 1 34142 No. of electrons : 10 34143 Alpha electrons : 5 34144 Beta electrons : 5 34145 Charge : 0 34146 Spin multiplicity: 1 34147 Use of symmetry is: off; symmetry adaption is: off 34148 Maximum number of iterations: 30 34149 AO basis - number of functions: 15 34150 number of shells: 6 34151 Convergence on energy requested: 1.00D-06 34152 Convergence on density requested: 1.00D-05 34153 Convergence on gradient requested: 5.00D-04 34154 34155 XC Information 34156 -------------- 34157 Slater Exchange Functional 1.000 local 34158 VWN V Correlation Functional 1.000 local 34159 34160 Grid Information 34161 ---------------- 34162 Grid used for XC integration: medium 34163 Radial quadrature: Mura-Knowles 34164 Angular quadrature: Lebedev. 34165 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 34166 --- ---------- --------- --------- --------- 34167 Ne 0.50 49 3.0 434 34168 Grid pruning is: on 34169 Number of quadrature shells: 49 34170 Spatial weights used: Erf1 34171 34172 Convergence Information 34173 ----------------------- 34174 Convergence aids based upon iterative change in 34175 total energy or number of iterations. 34176 Levelshifting, if invoked, occurs when the 34177 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 34178 DIIS, if invoked, will attempt to extrapolate 34179 using up to (NFOCK): 10 stored Fock matrices. 34180 34181 Damping( 0%) Levelshifting(0.5) DIIS 34182 --------------- ------------------- --------------- 34183 dE on: start ASAP start 34184 dE off: 2 iters 30 iters 30 iters 34185 34186 34187 Screening Tolerance Information 34188 ------------------------------- 34189 Density screening/tol_rho: 1.00D-10 34190 AO Gaussian exp screening on grid/accAOfunc: 14 34191 CD Gaussian exp screening on grid/accCDfunc: 20 34192 XC Gaussian exp screening on grid/accXCfunc: 20 34193 Schwarz screening/accCoul: 1.00D-08 34194 34195 ================================== 34196 === Current Density Functional === 34197 ================================== 34198 34199 1.00000000 S12g (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) 34200 GRIMME D3 Correction type 34201 1.00000000 C6 coefficient 34202 0.84432515 C8 coefficient 34203 1.17755954 Cr,6 coefficient 34204 1.00000000 Cr,8 coefficient 34205 14.00000000 Alpha damping parameter 34206 34207 Superposition of Atomic Density Guess 34208 ------------------------------------- 34209 34210 Sum of atomic energies: -128.50462544 34211 34212 Non-variational initial energy 34213 ------------------------------ 34214 34215 Total energy = -128.504625 34216 1-e energy = -182.542959 34217 2-e energy = 54.038334 34218 HOMO = -0.852610 34219 LUMO = 1.078259 34220 34221 Time after variat. SCF: 12.5 34222 Time prior to 1st pass: 12.5 34223 34224 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 34225 Record size in doubles = 12289 No. of grid_pts per rec = 3070 34226 Max. records in memory = 3 Max. recs in file = 253312716 34227 34228 34229 Memory utilization after 1st SCF pass: 34230 Heap Space remaining (MW): 13.07 13069003 34231 Stack Space remaining (MW): 13.11 13107024 34232 34233 convergence iter energy DeltaE RMS-Dens Diis-err time 34234 ---------------- ----- ----------------- --------- --------- --------- ------ 34235 d= 0,ls=0.0,diis 1 -128.9115511850 -1.29D+02 5.69D-03 4.97D-02 12.5 34236 d= 0,ls=0.0,diis 2 -128.9117402146 -1.89D-04 4.32D-03 9.64D-03 12.5 34237 d= 0,ls=0.0,diis 3 -128.9120375676 -2.97D-04 1.87D-03 5.42D-03 12.6 34238 d= 0,ls=0.0,diis 4 -128.9124330871 -3.96D-04 7.51D-06 9.19D-08 12.6 34239 d= 0,ls=0.0,diis 5 -128.9124330937 -6.56D-09 1.27D-08 2.24D-13 12.6 34240 34241 34242 Total DFT energy = -128.912433093696 34243 One electron energy = -182.377051538513 34244 Coulomb energy = 65.909070800296 34245 Exchange-Corr. energy = -12.444452355478 34246 Nuclear repulsion energy = 0.000000000000 34247 34248 Numeric. integr. density = 9.999999371902 34249 34250 Total iterative time = 0.1s 34251 34252 34253 34254 DFT Final Molecular Orbital Analysis 34255 ------------------------------------ 34256 34257 Vector 1 Occ=2.000000D+00 E=-3.048482D+01 34258 MO Center= 2.5D-18, -9.4D-19, -5.9D-19, r^2= 9.5D-03 34259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34260 ----- ------------ --------------- ----- ------------ --------------- 34261 1 0.999492 1 Ne s 34262 34263 Vector 2 Occ=2.000000D+00 E=-1.340841D+00 34264 MO Center= -1.2D-16, -1.4D-17, -5.2D-17, r^2= 2.7D-01 34265 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34266 ----- ------------ --------------- ----- ------------ --------------- 34267 2 0.574959 1 Ne s 3 0.512333 1 Ne s 34268 1 -0.259387 1 Ne s 34269 34270 Vector 3 Occ=2.000000D+00 E=-4.838346D-01 34271 MO Center= 1.7D-16, -1.1D-17, 1.0D-16, r^2= 3.6D-01 34272 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34273 ----- ------------ --------------- ----- ------------ --------------- 34274 4 0.674325 1 Ne px 6 0.431053 1 Ne pz 34275 7 0.279431 1 Ne px 9 0.178622 1 Ne pz 34276 34277 Vector 4 Occ=2.000000D+00 E=-4.838346D-01 34278 MO Center= -8.7D-18, 3.4D-17, -5.1D-18, r^2= 3.6D-01 34279 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34280 ----- ------------ --------------- ----- ------------ --------------- 34281 5 0.556724 1 Ne py 6 -0.509008 1 Ne pz 34282 4 0.274411 1 Ne px 8 0.230698 1 Ne py 34283 9 -0.210925 1 Ne pz 34284 34285 Vector 5 Occ=2.000000D+00 E=-4.838346D-01 34286 MO Center= -3.0D-17, 4.3D-17, 6.5D-17, r^2= 3.6D-01 34287 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34288 ----- ------------ --------------- ----- ------------ --------------- 34289 5 0.574961 1 Ne py 6 0.446583 1 Ne pz 34290 4 -0.338106 1 Ne px 8 0.238255 1 Ne py 34291 9 0.185058 1 Ne pz 34292 34293 Vector 6 Occ=0.000000D+00 E= 7.826692D-01 34294 MO Center= 3.3D-17, -2.4D-16, 3.3D-16, r^2= 1.1D+00 34295 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34296 ----- ------------ --------------- ----- ------------ --------------- 34297 9 0.873998 1 Ne pz 6 -0.641273 1 Ne pz 34298 8 -0.615487 1 Ne py 5 0.451597 1 Ne py 34299 34300 Vector 7 Occ=0.000000D+00 E= 7.826692D-01 34301 MO Center= 1.7D-16, -8.4D-17, -2.0D-18, r^2= 1.1D+00 34302 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34303 ----- ------------ --------------- ----- ------------ --------------- 34304 7 1.035146 1 Ne px 4 -0.759511 1 Ne px 34305 9 -0.245987 1 Ne pz 6 0.180486 1 Ne pz 34306 8 -0.154962 1 Ne py 34307 34308 Vector 8 Occ=0.000000D+00 E= 7.826692D-01 34309 MO Center= -1.6D-16, -4.1D-16, -3.3D-16, r^2= 1.1D+00 34310 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34311 ----- ------------ --------------- ----- ------------ --------------- 34312 8 0.867878 1 Ne py 5 -0.636782 1 Ne py 34313 9 0.575906 1 Ne pz 6 -0.422555 1 Ne pz 34314 7 0.266777 1 Ne px 4 -0.195740 1 Ne px 34315 34316 Vector 9 Occ=0.000000D+00 E= 1.044971D+00 34317 MO Center= -7.3D-17, 6.8D-16, 4.6D-17, r^2= 9.3D-01 34318 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34319 ----- ------------ --------------- ----- ------------ --------------- 34320 3 2.622268 1 Ne s 2 -1.476174 1 Ne s 34321 10 -0.545229 1 Ne dxx 13 -0.545229 1 Ne dyy 34322 15 -0.545229 1 Ne dzz 34323 34324 Vector 10 Occ=0.000000D+00 E= 2.595088D+00 34325 MO Center= -3.9D-17, 7.5D-17, 2.9D-17, r^2= 4.1D-01 34326 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34327 ----- ------------ --------------- ----- ------------ --------------- 34328 12 1.138986 1 Ne dxz 15 -0.678762 1 Ne dzz 34329 14 0.553396 1 Ne dyz 13 0.341570 1 Ne dyy 34330 10 0.337192 1 Ne dxx 34331 34332 Vector 11 Occ=0.000000D+00 E= 2.595088D+00 34333 MO Center= 1.4D-16, -3.4D-18, -2.5D-17, r^2= 4.1D-01 34334 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34335 ----- ------------ --------------- ----- ------------ --------------- 34336 11 0.850688 1 Ne dxy 10 0.801878 1 Ne dxx 34337 13 -0.632174 1 Ne dyy 14 -0.363888 1 Ne dyz 34338 15 -0.169704 1 Ne dzz 34339 34340 Vector 12 Occ=0.000000D+00 E= 2.595088D+00 34341 MO Center= 2.1D-17, -3.6D-17, -5.7D-17, r^2= 4.1D-01 34342 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34343 ----- ------------ --------------- ----- ------------ --------------- 34344 14 1.578448 1 Ne dyz 13 -0.363318 1 Ne dyy 34345 15 0.287610 1 Ne dzz 12 -0.240728 1 Ne dxz 34346 34347 Vector 13 Occ=0.000000D+00 E= 2.595088D+00 34348 MO Center= 1.8D-17, -3.7D-18, 4.3D-17, r^2= 4.1D-01 34349 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34350 ----- ------------ --------------- ----- ------------ --------------- 34351 12 1.245870 1 Ne dxz 15 0.624846 1 Ne dzz 34352 11 0.494156 1 Ne dxy 10 -0.354427 1 Ne dxx 34353 13 -0.270420 1 Ne dyy 14 -0.158942 1 Ne dyz 34354 34355 Vector 14 Occ=0.000000D+00 E= 2.595088D+00 34356 MO Center= 1.4D-17, -6.8D-17, 4.5D-17, r^2= 4.1D-01 34357 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34358 ----- ------------ --------------- ----- ------------ --------------- 34359 11 1.417110 1 Ne dxy 13 0.527787 1 Ne dyy 34360 10 -0.334579 1 Ne dxx 12 -0.302587 1 Ne dxz 34361 14 0.211132 1 Ne dyz 15 -0.193208 1 Ne dzz 34362 34363 Vector 15 Occ=0.000000D+00 E= 4.754664D+00 34364 MO Center= -3.2D-17, 2.1D-17, -2.8D-17, r^2= 5.6D-01 34365 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34366 ----- ------------ --------------- ----- ------------ --------------- 34367 3 2.652709 1 Ne s 10 -1.416791 1 Ne dxx 34368 13 -1.416791 1 Ne dyy 15 -1.416791 1 Ne dzz 34369 1 -0.439109 1 Ne s 2 0.391312 1 Ne s 34370 34371 ----------------------- 34372 Performance information 34373 ----------------------- 34374 34375 Timer overhead = 5.00D-07 seconds/call 34376 34377 Nr. of calls CPU time (s) Wall time (s) GFlops 34378 --------------- ------------------- ------------------------------ ------------------- 34379Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 34380dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.26E-4 2.26E-4 4.52E-5 0.0 0.0 0.0 34381dft: gues 1 1 1 2.20E-2 2.25E-2 2.30E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 34382dft: xc 5 5 5 5.70E-2 5.95E-2 6.20E-2 6.32E-2 6.32E-2 6.32E-2 1.26E-2 0.0 0.0 0.0 34383dft:xcrho 35 42 50 2.00E-3 3.25E-3 6.00E-3 4.84E-3 5.00E-3 5.18E-3 1.04E-4 0.0 0.0 0.0 34384dft:tabcd 35 42 50 6.00E-3 7.25E-3 1.00E-2 6.26E-3 6.39E-3 6.65E-3 1.33E-4 0.0 0.0 0.0 34385dft:ebf 35 42 50 5.00E-3 5.50E-3 7.00E-3 5.99E-3 6.32E-3 6.79E-3 1.36E-4 0.0 0.0 0.0 34386dft:excf 35 42 50 8.00E-3 1.07E-2 1.30E-2 1.06E-2 1.09E-2 1.14E-2 2.28E-4 0.0 0.0 0.0 34387dft:diag 6 6 6 9.99E-4 1.00E-3 1.00E-3 2.90E-4 2.91E-4 2.93E-4 4.89E-5 0.0 0.0 0.0 34388dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.70E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 34389dft:bld12 5 5 5 1.00E-3 1.75E-3 2.00E-3 4.85E-4 4.86E-4 4.86E-4 9.72E-5 0.0 0.0 0.0 34390dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 1.68E-3 1.68E-3 1.68E-3 3.37E-4 0.0 0.0 0.0 34391dft:fockb 5 5 5 5.70E-2 5.95E-2 6.20E-2 6.36E-2 6.36E-2 6.36E-2 1.27E-2 0.0 0.0 0.0 34392dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 9.87E-4 1.03E-3 1.05E-3 2.55E-5 0.0 0.0 0.0 34393dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 2.61E-3 2.63E-3 2.65E-3 2.65E-3 0.0 0.0 0.0 34394dft:scf 1 1 1 8.70E-2 9.17E-2 9.60E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 34395dft:total 1 1 1 9.60E-2 0.10 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 34396 34397 The average no. of pstat calls per process was 2.49D+02 34398 with a timing overhead of 1.24D-04s 34399 34400 34401 Task times cpu: 0.1s wall: 0.1s 34402 34403 34404 NWChem Input Module 34405 ------------------- 34406 34407 34408 34409 NWChem DFT Module 34410 ----------------- 34411 34412 34413 34414 34415 Summary of "ao basis" -> "ao basis" (cartesian) 34416 ------------------------------------------------------------------------------ 34417 Tag Description Shells Functions and Types 34418 ---------------- ------------------------------ ------ --------------------- 34419 Ne user specified 6 15 3s2p1d 34420 34421 34422 Caching 1-el integrals 34423 34424 General Information 34425 ------------------- 34426 SCF calculation type: DFT 34427 Wavefunction type: closed shell. 34428 No. of atoms : 1 34429 No. of electrons : 10 34430 Alpha electrons : 5 34431 Beta electrons : 5 34432 Charge : 0 34433 Spin multiplicity: 1 34434 Use of symmetry is: off; symmetry adaption is: off 34435 Maximum number of iterations: 30 34436 AO basis - number of functions: 15 34437 number of shells: 6 34438 Convergence on energy requested: 1.00D-06 34439 Convergence on density requested: 1.00D-05 34440 Convergence on gradient requested: 5.00D-04 34441 34442 XC Information 34443 -------------- 34444 Slater Exchange Functional 1.000 local 34445 VWN V Correlation Functional 1.000 local 34446 34447 Grid Information 34448 ---------------- 34449 Grid used for XC integration: medium 34450 Radial quadrature: Mura-Knowles 34451 Angular quadrature: Lebedev. 34452 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 34453 --- ---------- --------- --------- --------- 34454 Ne 0.50 49 3.0 434 34455 Grid pruning is: on 34456 Number of quadrature shells: 49 34457 Spatial weights used: Erf1 34458 34459 Convergence Information 34460 ----------------------- 34461 Convergence aids based upon iterative change in 34462 total energy or number of iterations. 34463 Levelshifting, if invoked, occurs when the 34464 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 34465 DIIS, if invoked, will attempt to extrapolate 34466 using up to (NFOCK): 10 stored Fock matrices. 34467 34468 Damping( 0%) Levelshifting(0.5) DIIS 34469 --------------- ------------------- --------------- 34470 dE on: start ASAP start 34471 dE off: 2 iters 30 iters 30 iters 34472 34473 34474 Screening Tolerance Information 34475 ------------------------------- 34476 Density screening/tol_rho: 1.00D-10 34477 AO Gaussian exp screening on grid/accAOfunc: 14 34478 CD Gaussian exp screening on grid/accCDfunc: 20 34479 XC Gaussian exp screening on grid/accXCfunc: 20 34480 Schwarz screening/accCoul: 1.00D-08 34481 34482 ================================== 34483 === Current Density Functional === 34484 ================================== 34485 34486 0.25000000 Hartree-Fock Exchange 34487 1.00000000 S12h (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) 34488 GRIMME D3 Correction type 34489 1.00000000 C6 coefficient 34490 0.37705816 C8 coefficient 34491 1.07735222 Cr,6 coefficient 34492 1.00000000 Cr,8 coefficient 34493 14.00000000 Alpha damping parameter 34494 34495 Superposition of Atomic Density Guess 34496 ------------------------------------- 34497 34498 Sum of atomic energies: -128.50462544 34499 34500 Non-variational initial energy 34501 ------------------------------ 34502 34503 Total energy = -128.504625 34504 1-e energy = -182.542959 34505 2-e energy = 54.038334 34506 HOMO = -0.852610 34507 LUMO = 1.078259 34508 34509 Time after variat. SCF: 12.6 34510 Time prior to 1st pass: 12.6 34511 34512 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 34513 Record size in doubles = 12289 No. of grid_pts per rec = 3070 34514 Max. records in memory = 3 Max. recs in file = 253312716 34515 34516 34517 Memory utilization after 1st SCF pass: 34518 Heap Space remaining (MW): 13.07 13069003 34519 Stack Space remaining (MW): 13.11 13107024 34520 34521 convergence iter energy DeltaE RMS-Dens Diis-err time 34522 ---------------- ----- ----------------- --------- --------- --------- ------ 34523 d= 0,ls=0.0,diis 1 -128.9113367908 -1.29D+02 3.94D-03 2.88D-02 12.6 34524 d= 0,ls=0.0,diis 2 -128.9116008106 -2.64D-04 2.35D-03 3.22D-03 12.7 34525 d= 0,ls=0.0,diis 3 -128.9117233335 -1.23D-04 9.69D-04 1.46D-03 12.7 34526 d= 0,ls=0.0,diis 4 -128.9118290229 -1.06D-04 5.70D-06 5.75D-08 12.7 34527 d= 0,ls=0.0,diis 5 -128.9118290268 -3.95D-09 2.16D-08 4.27D-13 12.7 34528 34529 34530 Total DFT energy = -128.911829026831 34531 One electron energy = -182.423911405570 34532 Coulomb energy = 65.963359055140 34533 Exchange-Corr. energy = -12.451276676401 34534 Nuclear repulsion energy = 0.000000000000 34535 34536 Numeric. integr. density = 9.999999377872 34537 34538 Total iterative time = 0.1s 34539 34540 34541 34542 DFT Final Molecular Orbital Analysis 34543 ------------------------------------ 34544 34545 Vector 1 Occ=2.000000D+00 E=-3.106285D+01 34546 MO Center= 5.5D-18, 6.3D-18, -1.4D-18, r^2= 9.5D-03 34547 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34548 ----- ------------ --------------- ----- ------------ --------------- 34549 1 0.999692 1 Ne s 34550 34551 Vector 2 Occ=2.000000D+00 E=-1.494979D+00 34552 MO Center= 3.2D-17, -6.1D-17, 1.6D-17, r^2= 2.7D-01 34553 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34554 ----- ------------ --------------- ----- ------------ --------------- 34555 2 0.574754 1 Ne s 3 0.509648 1 Ne s 34556 1 -0.258923 1 Ne s 34557 34558 Vector 3 Occ=2.000000D+00 E=-5.840033D-01 34559 MO Center= 1.2D-17, 3.6D-17, 4.4D-17, r^2= 3.5D-01 34560 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34561 ----- ------------ --------------- ----- ------------ --------------- 34562 6 0.700320 1 Ne pz 5 0.389819 1 Ne py 34563 9 0.288402 1 Ne pz 8 0.160534 1 Ne py 34564 34565 Vector 4 Occ=2.000000D+00 E=-5.840033D-01 34566 MO Center= 2.5D-17, 2.5D-17, 2.0D-17, r^2= 3.5D-01 34567 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34568 ----- ------------ --------------- ----- ------------ --------------- 34569 4 0.717314 1 Ne px 5 0.340167 1 Ne py 34570 7 0.295401 1 Ne px 34571 34572 Vector 5 Occ=2.000000D+00 E=-5.840033D-01 34573 MO Center= -1.1D-17, 3.0D-17, -6.8D-19, r^2= 3.5D-01 34574 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34575 ----- ------------ --------------- ----- ------------ --------------- 34576 5 0.615244 1 Ne py 6 -0.373905 1 Ne pz 34577 4 -0.357586 1 Ne px 8 0.253367 1 Ne py 34578 9 -0.153980 1 Ne pz 34579 34580 Vector 6 Occ=0.000000D+00 E= 8.492779D-01 34581 MO Center= -2.0D-16, -1.4D-17, -1.9D-16, r^2= 1.1D+00 34582 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34583 ----- ------------ --------------- ----- ------------ --------------- 34584 9 0.922896 1 Ne pz 6 -0.675827 1 Ne pz 34585 7 0.504448 1 Ne px 4 -0.369402 1 Ne px 34586 8 -0.225604 1 Ne py 5 0.165207 1 Ne py 34587 34588 Vector 7 Occ=0.000000D+00 E= 8.492779D-01 34589 MO Center= -3.8D-17, -5.2D-18, -1.6D-17, r^2= 1.1D+00 34590 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34591 ----- ------------ --------------- ----- ------------ --------------- 34592 7 0.838933 1 Ne px 4 -0.614342 1 Ne px 34593 8 0.596186 1 Ne py 5 -0.436581 1 Ne py 34594 9 -0.312816 1 Ne pz 6 0.229072 1 Ne pz 34595 34596 Vector 8 Occ=0.000000D+00 E= 8.492779D-01 34597 MO Center= 2.6D-16, -5.4D-16, -2.7D-16, r^2= 1.1D+00 34598 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34599 ----- ------------ --------------- ----- ------------ --------------- 34600 8 0.866467 1 Ne py 5 -0.634505 1 Ne py 34601 9 0.455534 1 Ne pz 7 -0.445897 1 Ne px 34602 6 -0.333583 1 Ne pz 4 0.326526 1 Ne px 34603 34604 Vector 9 Occ=0.000000D+00 E= 1.109220D+00 34605 MO Center= -1.1D-16, 4.6D-16, 5.4D-16, r^2= 9.3D-01 34606 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34607 ----- ------------ --------------- ----- ------------ --------------- 34608 3 2.636032 1 Ne s 2 -1.474067 1 Ne s 34609 10 -0.552562 1 Ne dxx 13 -0.552562 1 Ne dyy 34610 15 -0.552562 1 Ne dzz 34611 34612 Vector 10 Occ=0.000000D+00 E= 2.695149D+00 34613 MO Center= -8.0D-18, 3.6D-16, -1.9D-17, r^2= 4.1D-01 34614 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34615 ----- ------------ --------------- ----- ------------ --------------- 34616 14 1.693277 1 Ne dyz 11 0.358977 1 Ne dxy 34617 34618 Vector 11 Occ=0.000000D+00 E= 2.695149D+00 34619 MO Center= -1.5D-16, -6.8D-17, 9.7D-17, r^2= 4.1D-01 34620 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34621 ----- ------------ --------------- ----- ------------ --------------- 34622 11 1.371568 1 Ne dxy 12 -1.008553 1 Ne dxz 34623 14 -0.306503 1 Ne dyz 34624 34625 Vector 12 Occ=0.000000D+00 E= 2.695149D+00 34626 MO Center= 1.1D-16, -4.9D-18, 2.3D-17, r^2= 4.1D-01 34627 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34628 ----- ------------ --------------- ----- ------------ --------------- 34629 12 1.369128 1 Ne dxz 11 0.985041 1 Ne dxy 34630 14 -0.194333 1 Ne dyz 13 -0.187166 1 Ne dyy 34631 34632 Vector 13 Occ=0.000000D+00 E= 2.695149D+00 34633 MO Center= 3.1D-17, 8.7D-17, 1.2D-17, r^2= 4.1D-01 34634 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34635 ----- ------------ --------------- ----- ------------ --------------- 34636 13 0.939043 1 Ne dyy 10 -0.707925 1 Ne dxx 34637 12 0.326997 1 Ne dxz 15 -0.231118 1 Ne dzz 34638 34639 Vector 14 Occ=0.000000D+00 E= 2.695149D+00 34640 MO Center= 1.9D-16, 1.3D-17, -2.3D-16, r^2= 4.1D-01 34641 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34642 ----- ------------ --------------- ----- ------------ --------------- 34643 15 0.972002 1 Ne dzz 10 -0.688961 1 Ne dxx 34644 13 -0.283040 1 Ne dyy 34645 34646 Vector 15 Occ=0.000000D+00 E= 4.894317D+00 34647 MO Center= -9.6D-18, 2.1D-17, 2.1D-17, r^2= 5.6D-01 34648 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34649 ----- ------------ --------------- ----- ------------ --------------- 34650 3 2.639551 1 Ne s 10 -1.413942 1 Ne dxx 34651 13 -1.413942 1 Ne dyy 15 -1.413942 1 Ne dzz 34652 1 -0.438953 1 Ne s 2 0.399478 1 Ne s 34653 34654 ----------------------- 34655 Performance information 34656 ----------------------- 34657 34658 Timer overhead = 5.00D-07 seconds/call 34659 34660 Nr. of calls CPU time (s) Wall time (s) GFlops 34661 --------------- ------------------- ------------------------------ ------------------- 34662Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 34663dft: 1-e 5 5 5 0.0 0.0 0.0 2.22E-4 2.24E-4 2.25E-4 4.50E-5 0.0 0.0 0.0 34664dft: gues 1 1 1 2.10E-2 2.32E-2 2.40E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 34665dft: xc 5 5 5 6.60E-2 6.85E-2 7.10E-2 7.26E-2 7.26E-2 7.26E-2 1.45E-2 0.0 0.0 0.0 34666dft:xcrho 30 42 50 0.0 2.25E-3 6.00E-3 4.91E-3 5.02E-3 5.21E-3 1.04E-4 0.0 0.0 0.0 34667dft:tabcd 30 42 50 5.00E-3 8.75E-3 1.10E-2 6.29E-3 6.41E-3 6.69E-3 1.34E-4 0.0 0.0 0.0 34668dft:ebf 30 42 50 6.00E-3 7.75E-3 1.00E-2 6.04E-3 6.33E-3 6.69E-3 1.34E-4 0.0 0.0 0.0 34669dft:excf 30 42 50 5.00E-3 1.10E-2 1.50E-2 1.07E-2 1.09E-2 1.14E-2 2.28E-4 0.0 0.0 0.0 34670dft:diag 6 6 6 0.0 0.0 0.0 2.91E-4 2.91E-4 2.93E-4 4.88E-5 0.0 0.0 0.0 34671dft:vcoul 5 5 5 0.0 0.0 0.0 3.58E-5 3.80E-5 4.08E-5 8.15E-6 0.0 0.0 0.0 34672dft:bld12 5 5 5 2.00E-3 2.75E-3 3.00E-3 4.90E-4 4.91E-4 4.92E-4 9.84E-5 0.0 0.0 0.0 34673dft:diis 5 5 5 4.00E-3 4.75E-3 5.00E-3 1.71E-3 1.71E-3 1.71E-3 3.42E-4 0.0 0.0 0.0 34674dft:fockb 5 5 5 6.60E-2 6.85E-2 7.10E-2 7.31E-2 7.31E-2 7.31E-2 1.46E-2 0.0 0.0 0.0 34675dft:dgemm 41 41 41 2.00E-3 2.75E-3 3.00E-3 1.00E-3 1.04E-3 1.05E-3 2.57E-5 0.0 0.0 0.0 34676dft:scfen 1 1 1 3.00E-3 3.00E-3 3.00E-3 2.53E-3 2.53E-3 2.53E-3 2.53E-3 0.0 0.0 0.0 34677dft:scf 1 1 1 0.10 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 34678dft:total 1 1 1 0.11 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 34679 34680 The average no. of pstat calls per process was 2.49D+02 34681 with a timing overhead of 1.24D-04s 34682 34683 34684 Task times cpu: 0.1s wall: 0.1s 34685 34686 34687 NWChem Input Module 34688 ------------------- 34689 34690 34691 34692 NWChem DFT Module 34693 ----------------- 34694 34695 34696 34697 34698 Summary of "ao basis" -> "ao basis" (cartesian) 34699 ------------------------------------------------------------------------------ 34700 Tag Description Shells Functions and Types 34701 ---------------- ------------------------------ ------ --------------------- 34702 Ne user specified 6 15 3s2p1d 34703 34704 34705 Caching 1-el integrals 34706 34707 General Information 34708 ------------------- 34709 SCF calculation type: DFT 34710 Wavefunction type: closed shell. 34711 No. of atoms : 1 34712 No. of electrons : 10 34713 Alpha electrons : 5 34714 Beta electrons : 5 34715 Charge : 0 34716 Spin multiplicity: 1 34717 Use of symmetry is: off; symmetry adaption is: off 34718 Maximum number of iterations: 30 34719 AO basis - number of functions: 15 34720 number of shells: 6 34721 Convergence on energy requested: 1.00D-06 34722 Convergence on density requested: 1.00D-05 34723 Convergence on gradient requested: 5.00D-04 34724 34725 XC Information 34726 -------------- 34727 Slater Exchange Functional 1.000 local 34728 VWN V Correlation Functional 1.000 local 34729 34730 Grid Information 34731 ---------------- 34732 Grid used for XC integration: medium 34733 Radial quadrature: Mura-Knowles 34734 Angular quadrature: Lebedev. 34735 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 34736 --- ---------- --------- --------- --------- 34737 Ne 0.50 49 3.0 434 34738 Grid pruning is: on 34739 Number of quadrature shells: 49 34740 Spatial weights used: Erf1 34741 34742 Convergence Information 34743 ----------------------- 34744 Convergence aids based upon iterative change in 34745 total energy or number of iterations. 34746 Levelshifting, if invoked, occurs when the 34747 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 34748 DIIS, if invoked, will attempt to extrapolate 34749 using up to (NFOCK): 10 stored Fock matrices. 34750 34751 Damping( 0%) Levelshifting(0.5) DIIS 34752 --------------- ------------------- --------------- 34753 dE on: start ASAP start 34754 dE off: 2 iters 30 iters 30 iters 34755 34756 34757 Screening Tolerance Information 34758 ------------------------------- 34759 Density screening/tol_rho: 1.00D-10 34760 AO Gaussian exp screening on grid/accAOfunc: 14 34761 CD Gaussian exp screening on grid/accCDfunc: 20 34762 XC Gaussian exp screening on grid/accXCfunc: 20 34763 Schwarz screening/accCoul: 1.00D-08 34764 34765 ================================== 34766 === Current Density Functional === 34767 ================================== 34768 34769 1.00000000 SOGGA (Y Zhao, DG Truhlar, J.Chem.Phys. 128, 184109 (2008) doi:10.1063/1.2912068) 34770 34771 Superposition of Atomic Density Guess 34772 ------------------------------------- 34773 34774 Sum of atomic energies: -128.50462544 34775 34776 Non-variational initial energy 34777 ------------------------------ 34778 34779 Total energy = -128.504625 34780 1-e energy = -182.542959 34781 2-e energy = 54.038334 34782 HOMO = -0.852610 34783 LUMO = 1.078259 34784 34785 Time after variat. SCF: 12.7 34786 Time prior to 1st pass: 12.7 34787 34788 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 34789 Record size in doubles = 12289 No. of grid_pts per rec = 3070 34790 Max. records in memory = 3 Max. recs in file = 253312716 34791 34792 34793 Memory utilization after 1st SCF pass: 34794 Heap Space remaining (MW): 13.07 13069003 34795 Stack Space remaining (MW): 13.11 13107024 34796 34797 convergence iter energy DeltaE RMS-Dens Diis-err time 34798 ---------------- ----- ----------------- --------- --------- --------- ------ 34799 d= 0,ls=0.0,diis 1 -128.4232148016 -1.28D+02 8.31D-03 1.41D-01 12.8 34800 d= 0,ls=0.0,diis 2 -128.4236954223 -4.81D-04 6.60D-03 2.22D-02 12.8 34801 d= 0,ls=0.0,diis 3 -128.4242869658 -5.92D-04 2.93D-03 1.35D-02 12.8 34802 d= 0,ls=0.0,diis 4 -128.4252635840 -9.77D-04 9.44D-06 1.46D-07 12.8 34803 d= 0,ls=0.0,diis 5 -128.4252635944 -1.04D-08 7.71D-08 1.07D-11 12.8 34804 34805 34806 Total DFT energy = -128.425263594406 34807 One electron energy = -182.286035434499 34808 Coulomb energy = 65.800556027078 34809 Exchange-Corr. energy = -11.939784186985 34810 Nuclear repulsion energy = 0.000000000000 34811 34812 Numeric. integr. density = 9.999999370262 34813 34814 Total iterative time = 0.1s 34815 34816 34817 34818 DFT Final Molecular Orbital Analysis 34819 ------------------------------------ 34820 34821 Vector 1 Occ=2.000000D+00 E=-3.038602D+01 34822 MO Center= -1.4D-19, -8.8D-20, -9.1D-22, r^2= 9.5D-03 34823 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34824 ----- ------------ --------------- ----- ------------ --------------- 34825 1 0.998554 1 Ne s 34826 34827 Vector 2 Occ=2.000000D+00 E=-1.313877D+00 34828 MO Center= 2.0D-17, 6.8D-18, 3.9D-17, r^2= 2.8D-01 34829 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34830 ----- ------------ --------------- ----- ------------ --------------- 34831 2 0.564164 1 Ne s 3 0.523446 1 Ne s 34832 1 -0.259452 1 Ne s 34833 34834 Vector 3 Occ=2.000000D+00 E=-4.754942D-01 34835 MO Center= 1.2D-17, -7.2D-18, -1.1D-16, r^2= 3.6D-01 34836 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34837 ----- ------------ --------------- ----- ------------ --------------- 34838 6 0.798102 1 Ne pz 9 0.331268 1 Ne pz 34839 34840 Vector 4 Occ=2.000000D+00 E=-4.754942D-01 34841 MO Center= -3.2D-17, 6.4D-18, 7.1D-18, r^2= 3.6D-01 34842 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34843 ----- ------------ --------------- ----- ------------ --------------- 34844 4 0.797523 1 Ne px 7 0.331028 1 Ne px 34845 34846 Vector 5 Occ=2.000000D+00 E=-4.754942D-01 34847 MO Center= 2.4D-17, -6.6D-17, 2.1D-17, r^2= 3.6D-01 34848 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34849 ----- ------------ --------------- ----- ------------ --------------- 34850 5 0.799458 1 Ne py 8 0.331831 1 Ne py 34851 34852 Vector 6 Occ=0.000000D+00 E= 7.918231D-01 34853 MO Center= -4.2D-16, 4.2D-17, 4.0D-17, r^2= 1.1D+00 34854 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34855 ----- ------------ --------------- ----- ------------ --------------- 34856 7 1.050413 1 Ne px 4 -0.771113 1 Ne px 34857 8 -0.187493 1 Ne py 34858 34859 Vector 7 Occ=0.000000D+00 E= 7.918231D-01 34860 MO Center= -7.2D-17, -2.6D-16, -7.0D-17, r^2= 1.1D+00 34861 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34862 ----- ------------ --------------- ----- ------------ --------------- 34863 8 1.048625 1 Ne py 5 -0.769800 1 Ne py 34864 7 0.202552 1 Ne px 34865 34866 Vector 8 Occ=0.000000D+00 E= 7.918231D-01 34867 MO Center= 1.6D-17, -3.0D-17, 3.5D-16, r^2= 1.1D+00 34868 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34869 ----- ------------ --------------- ----- ------------ --------------- 34870 9 1.059903 1 Ne pz 6 -0.778080 1 Ne pz 34871 34872 Vector 9 Occ=0.000000D+00 E= 1.058892D+00 34873 MO Center= 3.7D-16, 2.9D-16, -5.9D-16, r^2= 9.2D-01 34874 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34875 ----- ------------ --------------- ----- ------------ --------------- 34876 3 2.612692 1 Ne s 2 -1.480866 1 Ne s 34877 10 -0.541987 1 Ne dxx 13 -0.541987 1 Ne dyy 34878 15 -0.541987 1 Ne dzz 34879 34880 Vector 10 Occ=0.000000D+00 E= 2.598660D+00 34881 MO Center= 2.4D-16, -4.4D-17, -9.8D-19, r^2= 4.1D-01 34882 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34883 ----- ------------ --------------- ----- ------------ --------------- 34884 11 0.809892 1 Ne dxy 10 0.748713 1 Ne dxx 34885 13 -0.605613 1 Ne dyy 14 -0.494214 1 Ne dyz 34886 12 0.451878 1 Ne dxz 34887 34888 Vector 11 Occ=0.000000D+00 E= 2.598660D+00 34889 MO Center= -2.1D-17, -1.4D-16, 1.8D-16, r^2= 4.1D-01 34890 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34891 ----- ------------ --------------- ----- ------------ --------------- 34892 14 1.465117 1 Ne dyz 10 0.409499 1 Ne dxx 34893 13 -0.409074 1 Ne dyy 11 -0.310472 1 Ne dxy 34894 12 -0.294919 1 Ne dxz 34895 34896 Vector 12 Occ=0.000000D+00 E= 2.598660D+00 34897 MO Center= 3.7D-17, 9.9D-17, 9.0D-17, r^2= 4.1D-01 34898 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34899 ----- ------------ --------------- ----- ------------ --------------- 34900 12 1.044624 1 Ne dxz 11 0.952790 1 Ne dxy 34901 14 0.769419 1 Ne dyz 13 0.322644 1 Ne dyy 34902 10 -0.316764 1 Ne dxx 34903 34904 Vector 13 Occ=0.000000D+00 E= 2.598660D+00 34905 MO Center= 9.6D-17, 2.1D-17, -4.1D-17, r^2= 4.1D-01 34906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34907 ----- ------------ --------------- ----- ------------ --------------- 34908 12 1.270321 1 Ne dxz 11 -1.150098 1 Ne dxy 34909 34910 Vector 14 Occ=0.000000D+00 E= 2.598660D+00 34911 MO Center= 5.5D-18, -8.3D-17, 7.5D-17, r^2= 4.1D-01 34912 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34913 ----- ------------ --------------- ----- ------------ --------------- 34914 15 0.989665 1 Ne dzz 13 -0.590210 1 Ne dyy 34915 10 -0.399455 1 Ne dxx 34916 34917 Vector 15 Occ=0.000000D+00 E= 4.758575D+00 34918 MO Center= 1.0D-17, 8.5D-18, -1.8D-18, r^2= 5.6D-01 34919 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 34920 ----- ------------ --------------- ----- ------------ --------------- 34921 3 2.659985 1 Ne s 10 -1.418038 1 Ne dxx 34922 13 -1.418038 1 Ne dyy 15 -1.418038 1 Ne dzz 34923 1 -0.441152 1 Ne s 2 0.389255 1 Ne s 34924 34925 ----------------------- 34926 Performance information 34927 ----------------------- 34928 34929 Timer overhead = 3.00D-07 seconds/call 34930 34931 Nr. of calls CPU time (s) Wall time (s) GFlops 34932 --------------- ------------------- ------------------------------ ------------------- 34933Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 34934dft: 1-e 5 5 5 0.0 0.0 0.0 2.26E-4 2.26E-4 2.27E-4 4.54E-5 0.0 0.0 0.0 34935dft: gues 1 1 1 2.10E-2 2.25E-2 2.40E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 34936dft: xc 5 5 5 5.60E-2 5.82E-2 6.00E-2 6.19E-2 6.20E-2 6.20E-2 1.24E-2 0.0 0.0 0.0 34937dft:xcrho 35 42 50 2.00E-3 5.00E-3 7.00E-3 4.85E-3 5.02E-3 5.27E-3 1.05E-4 0.0 0.0 0.0 34938dft:tabcd 35 42 50 3.00E-3 4.00E-3 6.00E-3 6.23E-3 6.58E-3 7.20E-3 1.44E-4 0.0 0.0 0.0 34939dft:ebf 35 42 50 3.00E-3 6.25E-3 9.00E-3 6.06E-3 6.30E-3 6.64E-3 1.33E-4 0.0 0.0 0.0 34940dft:excf 35 42 50 9.00E-3 1.10E-2 1.40E-2 9.22E-3 9.48E-3 9.86E-3 1.97E-4 0.0 0.0 0.0 34941dft:diag 6 6 6 2.00E-3 2.00E-3 2.00E-3 3.00E-4 3.01E-4 3.02E-4 5.03E-5 0.0 0.0 0.0 34942dft:vcoul 5 5 5 0.0 0.0 0.0 3.72E-5 3.84E-5 4.10E-5 8.20E-6 0.0 0.0 0.0 34943dft:bld12 5 5 5 0.0 0.0 0.0 4.67E-4 4.68E-4 4.69E-4 9.37E-5 0.0 0.0 0.0 34944dft:diis 5 5 5 0.0 0.0 0.0 1.67E-3 1.67E-3 1.67E-3 3.34E-4 0.0 0.0 0.0 34945dft:fockb 5 5 5 5.60E-2 5.82E-2 6.00E-2 6.24E-2 6.24E-2 6.24E-2 1.25E-2 0.0 0.0 0.0 34946dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 9.94E-4 1.03E-3 1.05E-3 2.56E-5 0.0 0.0 0.0 34947dft:scfen 1 1 1 0.0 1.50E-3 2.00E-3 2.34E-3 2.34E-3 2.34E-3 2.34E-3 0.0 0.0 0.0 34948dft:scf 1 1 1 8.10E-2 8.60E-2 8.90E-2 9.27E-2 9.27E-2 9.27E-2 9.27E-2 0.0 0.0 0.0 34949dft:total 1 1 1 9.10E-2 9.70E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 34950 34951 The average no. of pstat calls per process was 2.49D+02 34952 with a timing overhead of 7.47D-05s 34953 34954 34955 Task times cpu: 0.1s wall: 0.1s 34956 34957 34958 NWChem Input Module 34959 ------------------- 34960 34961 34962 34963 NWChem DFT Module 34964 ----------------- 34965 34966 34967 34968 34969 Summary of "ao basis" -> "ao basis" (cartesian) 34970 ------------------------------------------------------------------------------ 34971 Tag Description Shells Functions and Types 34972 ---------------- ------------------------------ ------ --------------------- 34973 Ne user specified 6 15 3s2p1d 34974 34975 34976 Caching 1-el integrals 34977 34978 General Information 34979 ------------------- 34980 SCF calculation type: DFT 34981 Wavefunction type: closed shell. 34982 No. of atoms : 1 34983 No. of electrons : 10 34984 Alpha electrons : 5 34985 Beta electrons : 5 34986 Charge : 0 34987 Spin multiplicity: 1 34988 Use of symmetry is: off; symmetry adaption is: off 34989 Maximum number of iterations: 30 34990 AO basis - number of functions: 15 34991 number of shells: 6 34992 Convergence on energy requested: 1.00D-06 34993 Convergence on density requested: 1.00D-05 34994 Convergence on gradient requested: 5.00D-04 34995 34996 XC Information 34997 -------------- 34998 Slater Exchange Functional 1.000 local 34999 VWN V Correlation Functional 1.000 local 35000 35001 Grid Information 35002 ---------------- 35003 Grid used for XC integration: medium 35004 Radial quadrature: Mura-Knowles 35005 Angular quadrature: Lebedev. 35006 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 35007 --- ---------- --------- --------- --------- 35008 Ne 0.50 49 3.0 434 35009 Grid pruning is: on 35010 Number of quadrature shells: 49 35011 Spatial weights used: Erf1 35012 35013 Convergence Information 35014 ----------------------- 35015 Convergence aids based upon iterative change in 35016 total energy or number of iterations. 35017 Levelshifting, if invoked, occurs when the 35018 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 35019 DIIS, if invoked, will attempt to extrapolate 35020 using up to (NFOCK): 10 stored Fock matrices. 35021 35022 Damping( 0%) Levelshifting(0.5) DIIS 35023 --------------- ------------------- --------------- 35024 dE on: start ASAP start 35025 dE off: 2 iters 30 iters 30 iters 35026 35027 35028 Screening Tolerance Information 35029 ------------------------------- 35030 Density screening/tol_rho: 1.00D-10 35031 AO Gaussian exp screening on grid/accAOfunc: 14 35032 CD Gaussian exp screening on grid/accCDfunc: 20 35033 XC Gaussian exp screening on grid/accXCfunc: 20 35034 Schwarz screening/accCoul: 1.00D-08 35035 35036 ================================== 35037 === Current Density Functional === 35038 ================================== 35039 35040 1.00000000 SOGGA11 (R Peverati, Y Zhao, DG Truhlar, J.Phys.Chem.Lett. 2, 1991 (2011) doi:10.1021/jz200616w) 35041 35042 Superposition of Atomic Density Guess 35043 ------------------------------------- 35044 35045 Sum of atomic energies: -128.50462544 35046 35047 Non-variational initial energy 35048 ------------------------------ 35049 35050 Total energy = -128.504625 35051 1-e energy = -182.542959 35052 2-e energy = 54.038334 35053 HOMO = -0.852610 35054 LUMO = 1.078259 35055 35056 Time after variat. SCF: 12.8 35057 Time prior to 1st pass: 12.8 35058 35059 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 35060 Record size in doubles = 12289 No. of grid_pts per rec = 3070 35061 Max. records in memory = 3 Max. recs in file = 253312716 35062 35063 35064 Memory utilization after 1st SCF pass: 35065 Heap Space remaining (MW): 13.07 13069003 35066 Stack Space remaining (MW): 13.11 13107024 35067 35068 convergence iter energy DeltaE RMS-Dens Diis-err time 35069 ---------------- ----- ----------------- --------- --------- --------- ------ 35070 d= 0,ls=0.0,diis 1 -128.9343481820 -1.29D+02 1.69D-03 1.16D-01 12.9 35071 d= 0,ls=0.0,diis 2 -128.9351642045 -8.16D-04 7.98D-04 2.30D-04 12.9 35072 d= 0,ls=0.0,diis 3 -128.9351487413 1.55D-05 4.92D-04 3.97D-04 12.9 35073 d= 0,ls=0.0,diis 4 -128.9351771773 -2.84D-05 7.91D-06 9.84D-08 12.9 35074 d= 0,ls=0.0,diis 5 -128.9351771846 -7.30D-09 1.91D-08 1.69D-13 12.9 35075 35076 35077 Total DFT energy = -128.935177184630 35078 One electron energy = -182.528014928116 35079 Coulomb energy = 66.078956182402 35080 Exchange-Corr. energy = -12.486118438916 35081 Nuclear repulsion energy = 0.000000000000 35082 35083 Numeric. integr. density = 9.999999390726 35084 35085 Total iterative time = 0.1s 35086 35087 35088 35089 DFT Final Molecular Orbital Analysis 35090 ------------------------------------ 35091 35092 Vector 1 Occ=2.000000D+00 E=-3.051211D+01 35093 MO Center= -1.5D-19, 6.3D-18, -1.9D-19, r^2= 9.5D-03 35094 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35095 ----- ------------ --------------- ----- ------------ --------------- 35096 1 0.998643 1 Ne s 35097 35098 Vector 2 Occ=2.000000D+00 E=-1.314354D+00 35099 MO Center= 3.3D-17, -7.8D-17, 6.7D-17, r^2= 2.7D-01 35100 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35101 ----- ------------ --------------- ----- ------------ --------------- 35102 2 0.577062 1 Ne s 3 0.499718 1 Ne s 35103 1 -0.259125 1 Ne s 35104 35105 Vector 3 Occ=2.000000D+00 E=-4.836794D-01 35106 MO Center= -6.1D-17, -5.4D-18, -6.0D-17, r^2= 3.5D-01 35107 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35108 ----- ------------ --------------- ----- ------------ --------------- 35109 6 0.599023 1 Ne pz 4 0.536719 1 Ne px 35110 9 0.243369 1 Ne pz 7 0.218056 1 Ne px 35111 35112 Vector 4 Occ=2.000000D+00 E=-4.836794D-01 35113 MO Center= 1.2D-16, 4.3D-17, -1.1D-16, r^2= 3.5D-01 35114 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35115 ----- ------------ --------------- ----- ------------ --------------- 35116 4 0.600178 1 Ne px 6 -0.527097 1 Ne pz 35117 7 0.243838 1 Ne px 9 -0.214147 1 Ne pz 35118 35119 Vector 5 Occ=2.000000D+00 E=-4.836794D-01 35120 MO Center= -9.8D-18, 3.1D-17, 1.3D-17, r^2= 3.5D-01 35121 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35122 ----- ------------ --------------- ----- ------------ --------------- 35123 5 0.796682 1 Ne py 8 0.323673 1 Ne py 35124 35125 Vector 6 Occ=0.000000D+00 E= 7.419426D-01 35126 MO Center= -1.8D-16, -2.4D-16, -1.6D-16, r^2= 1.1D+00 35127 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35128 ----- ------------ --------------- ----- ------------ --------------- 35129 8 0.854093 1 Ne py 5 -0.622796 1 Ne py 35130 7 0.576815 1 Ne px 4 -0.420607 1 Ne px 35131 9 0.311724 1 Ne pz 6 -0.227306 1 Ne pz 35132 35133 Vector 7 Occ=0.000000D+00 E= 7.419426D-01 35134 MO Center= -6.7D-16, 4.7D-17, 1.1D-15, r^2= 1.1D+00 35135 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35136 ----- ------------ --------------- ----- ------------ --------------- 35137 9 0.913891 1 Ne pz 6 -0.666400 1 Ne pz 35138 7 -0.567199 1 Ne px 4 0.413596 1 Ne px 35139 35140 Vector 8 Occ=0.000000D+00 E= 7.419426D-01 35141 MO Center= -1.3D-16, 8.2D-17, -9.2D-17, r^2= 1.1D+00 35142 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35143 ----- ------------ --------------- ----- ------------ --------------- 35144 7 0.710586 1 Ne px 8 -0.653786 1 Ne py 35145 4 -0.518152 1 Ne px 5 0.476734 1 Ne py 35146 9 0.476439 1 Ne pz 6 -0.347414 1 Ne pz 35147 35148 Vector 9 Occ=0.000000D+00 E= 1.093557D+00 35149 MO Center= 8.4D-16, 7.1D-17, -8.1D-16, r^2= 9.3D-01 35150 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35151 ----- ------------ --------------- ----- ------------ --------------- 35152 3 2.632216 1 Ne s 2 -1.473620 1 Ne s 35153 10 -0.549955 1 Ne dxx 13 -0.549955 1 Ne dyy 35154 15 -0.549955 1 Ne dzz 35155 35156 Vector 10 Occ=0.000000D+00 E= 2.613192D+00 35157 MO Center= 8.5D-17, 6.8D-17, -7.2D-17, r^2= 4.1D-01 35158 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35159 ----- ------------ --------------- ----- ------------ --------------- 35160 12 1.414516 1 Ne dxz 11 -0.938580 1 Ne dxy 35161 14 0.246165 1 Ne dyz 35162 35163 Vector 11 Occ=0.000000D+00 E= 2.613192D+00 35164 MO Center= 1.5D-18, 5.3D-17, 1.0D-16, r^2= 4.1D-01 35165 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35166 ----- ------------ --------------- ----- ------------ --------------- 35167 14 1.349908 1 Ne dyz 10 -0.624005 1 Ne dxx 35168 13 0.324173 1 Ne dyy 15 0.299832 1 Ne dzz 35169 35170 Vector 12 Occ=0.000000D+00 E= 2.613192D+00 35171 MO Center= -8.9D-17, -2.4D-17, -3.3D-17, r^2= 4.1D-01 35172 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35173 ----- ------------ --------------- ----- ------------ --------------- 35174 14 0.887090 1 Ne dyz 11 0.847787 1 Ne dxy 35175 10 0.679207 1 Ne dxx 13 -0.469630 1 Ne dyy 35176 15 -0.209577 1 Ne dzz 12 0.206722 1 Ne dxz 35177 35178 Vector 13 Occ=0.000000D+00 E= 2.613192D+00 35179 MO Center= 1.0D-16, -7.1D-17, 8.7D-17, r^2= 4.1D-01 35180 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35181 ----- ------------ --------------- ----- ------------ --------------- 35182 11 1.097988 1 Ne dxy 12 0.893891 1 Ne dxz 35183 14 -0.572713 1 Ne dyz 15 0.441541 1 Ne dzz 35184 10 -0.364389 1 Ne dxx 35185 35186 Vector 14 Occ=0.000000D+00 E= 2.613192D+00 35187 MO Center= 8.0D-17, 1.9D-16, -1.3D-16, r^2= 4.1D-01 35188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35189 ----- ------------ --------------- ----- ------------ --------------- 35190 15 -0.819070 1 Ne dzz 13 0.810174 1 Ne dyy 35191 11 0.430972 1 Ne dxy 12 0.396698 1 Ne dxz 35192 35193 Vector 15 Occ=0.000000D+00 E= 4.766385D+00 35194 MO Center= 4.9D-17, -1.6D-17, -9.8D-19, r^2= 5.6D-01 35195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35196 ----- ------------ --------------- ----- ------------ --------------- 35197 3 2.645260 1 Ne s 10 -1.414945 1 Ne dxx 35198 13 -1.414945 1 Ne dyy 15 -1.414945 1 Ne dzz 35199 1 -0.441210 1 Ne s 2 0.397764 1 Ne s 35200 35201 ----------------------- 35202 Performance information 35203 ----------------------- 35204 35205 Timer overhead = 5.00D-07 seconds/call 35206 35207 Nr. of calls CPU time (s) Wall time (s) GFlops 35208 --------------- ------------------- ------------------------------ ------------------- 35209Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 35210dft: 1-e 5 5 5 0.0 0.0 0.0 2.25E-4 2.26E-4 2.28E-4 4.55E-5 0.0 0.0 0.0 35211dft: gues 1 1 1 2.20E-2 2.27E-2 2.30E-2 2.33E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 35212dft: xc 5 5 5 5.80E-2 5.92E-2 6.10E-2 6.17E-2 6.17E-2 6.17E-2 1.23E-2 0.0 0.0 0.0 35213dft:xcrho 35 42 50 3.00E-3 5.50E-3 7.00E-3 4.84E-3 5.01E-3 5.21E-3 1.04E-4 0.0 0.0 0.0 35214dft:tabcd 35 42 50 4.00E-3 7.25E-3 9.00E-3 6.22E-3 6.39E-3 6.66E-3 1.33E-4 0.0 0.0 0.0 35215dft:ebf 35 42 50 5.00E-3 5.50E-3 6.00E-3 5.89E-3 6.29E-3 6.85E-3 1.37E-4 0.0 0.0 0.0 35216dft:excf 35 42 50 6.00E-3 9.00E-3 1.30E-2 9.40E-3 9.68E-3 1.01E-2 2.02E-4 0.0 0.0 0.0 35217dft:diag 6 6 6 0.0 0.0 0.0 2.88E-4 2.90E-4 2.93E-4 4.88E-5 0.0 0.0 0.0 35218dft:vcoul 5 5 5 0.0 0.0 0.0 3.50E-5 3.67E-5 3.79E-5 7.58E-6 0.0 0.0 0.0 35219dft:bld12 5 5 5 0.0 0.0 0.0 4.67E-4 4.68E-4 4.69E-4 9.38E-5 0.0 0.0 0.0 35220dft:diis 5 5 5 1.00E-3 1.75E-3 2.00E-3 1.68E-3 1.68E-3 1.68E-3 3.36E-4 0.0 0.0 0.0 35221dft:fockb 5 5 5 5.80E-2 5.92E-2 6.10E-2 6.21E-2 6.21E-2 6.21E-2 1.24E-2 0.0 0.0 0.0 35222dft:dgemm 41 41 41 0.0 7.50E-4 1.00E-3 9.83E-4 1.02E-3 1.04E-3 2.54E-5 0.0 0.0 0.0 35223dft:scfen 1 1 1 0.0 1.50E-3 2.00E-3 2.39E-3 2.39E-3 2.39E-3 2.39E-3 0.0 0.0 0.0 35224dft:scf 1 1 1 8.50E-2 8.80E-2 9.10E-2 9.24E-2 9.24E-2 9.24E-2 9.24E-2 0.0 0.0 0.0 35225dft:total 1 1 1 9.60E-2 0.10 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 35226 35227 The average no. of pstat calls per process was 2.49D+02 35228 with a timing overhead of 1.24D-04s 35229 35230 35231 Task times cpu: 0.1s wall: 0.1s 35232 35233 35234 NWChem Input Module 35235 ------------------- 35236 35237 35238 35239 NWChem DFT Module 35240 ----------------- 35241 35242 35243 35244 35245 Summary of "ao basis" -> "ao basis" (cartesian) 35246 ------------------------------------------------------------------------------ 35247 Tag Description Shells Functions and Types 35248 ---------------- ------------------------------ ------ --------------------- 35249 Ne user specified 6 15 3s2p1d 35250 35251 35252 Caching 1-el integrals 35253 35254 General Information 35255 ------------------- 35256 SCF calculation type: DFT 35257 Wavefunction type: closed shell. 35258 No. of atoms : 1 35259 No. of electrons : 10 35260 Alpha electrons : 5 35261 Beta electrons : 5 35262 Charge : 0 35263 Spin multiplicity: 1 35264 Use of symmetry is: off; symmetry adaption is: off 35265 Maximum number of iterations: 30 35266 AO basis - number of functions: 15 35267 number of shells: 6 35268 Convergence on energy requested: 1.00D-06 35269 Convergence on density requested: 1.00D-05 35270 Convergence on gradient requested: 5.00D-04 35271 35272 XC Information 35273 -------------- 35274 Slater Exchange Functional 1.000 local 35275 VWN V Correlation Functional 1.000 local 35276 35277 Grid Information 35278 ---------------- 35279 Grid used for XC integration: medium 35280 Radial quadrature: Mura-Knowles 35281 Angular quadrature: Lebedev. 35282 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 35283 --- ---------- --------- --------- --------- 35284 Ne 0.50 49 3.0 434 35285 Grid pruning is: on 35286 Number of quadrature shells: 49 35287 Spatial weights used: Erf1 35288 35289 Convergence Information 35290 ----------------------- 35291 Convergence aids based upon iterative change in 35292 total energy or number of iterations. 35293 Levelshifting, if invoked, occurs when the 35294 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 35295 DIIS, if invoked, will attempt to extrapolate 35296 using up to (NFOCK): 10 stored Fock matrices. 35297 35298 Damping( 0%) Levelshifting(0.5) DIIS 35299 --------------- ------------------- --------------- 35300 dE on: start ASAP start 35301 dE off: 2 iters 30 iters 30 iters 35302 35303 35304 Screening Tolerance Information 35305 ------------------------------- 35306 Density screening/tol_rho: 1.00D-10 35307 AO Gaussian exp screening on grid/accAOfunc: 14 35308 CD Gaussian exp screening on grid/accCDfunc: 20 35309 XC Gaussian exp screening on grid/accXCfunc: 20 35310 Schwarz screening/accCoul: 1.00D-08 35311 35312 ================================== 35313 === Current Density Functional === 35314 ================================== 35315 35316 0.40150000 Hartree-Fock Exchange 35317 1.00000000 SOGGA11-X (R Peverati, DG Truhlar, J.Chem.Phys. 135, 191102 (2011) doi:10.1063/1.3663871) 35318 35319 Superposition of Atomic Density Guess 35320 ------------------------------------- 35321 35322 Sum of atomic energies: -128.50462544 35323 35324 Non-variational initial energy 35325 ------------------------------ 35326 35327 Total energy = -128.504625 35328 1-e energy = -182.542959 35329 2-e energy = 54.038334 35330 HOMO = -0.852610 35331 LUMO = 1.078259 35332 35333 Time after variat. SCF: 12.9 35334 Time prior to 1st pass: 12.9 35335 35336 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 35337 Record size in doubles = 12289 No. of grid_pts per rec = 3070 35338 Max. records in memory = 3 Max. recs in file = 253312716 35339 35340 35341 Memory utilization after 1st SCF pass: 35342 Heap Space remaining (MW): 13.07 13069003 35343 Stack Space remaining (MW): 13.11 13107024 35344 35345 convergence iter energy DeltaE RMS-Dens Diis-err time 35346 ---------------- ----- ----------------- --------- --------- --------- ------ 35347 d= 0,ls=0.0,diis 1 -128.9026420763 -1.29D+02 4.62D-03 1.35D-02 13.0 35348 d= 0,ls=0.0,diis 2 -128.9029317511 -2.90D-04 1.98D-03 4.18D-03 13.0 35349 d= 0,ls=0.0,diis 3 -128.9031960416 -2.64D-04 4.45D-04 2.91D-04 13.0 35350 d= 0,ls=0.0,diis 4 -128.9032171544 -2.11D-05 6.39D-06 8.17D-08 13.0 35351 d= 0,ls=0.0,diis 5 -128.9032171595 -5.12D-09 1.06D-07 5.66D-12 13.0 35352 35353 35354 Total DFT energy = -128.903217159501 35355 One electron energy = -182.378805916604 35356 Coulomb energy = 65.913497260846 35357 Exchange-Corr. energy = -12.437908503743 35358 Nuclear repulsion energy = 0.000000000000 35359 35360 Numeric. integr. density = 9.999999372188 35361 35362 Total iterative time = 0.1s 35363 35364 35365 35366 DFT Final Molecular Orbital Analysis 35367 ------------------------------------ 35368 35369 Vector 1 Occ=2.000000D+00 E=-3.142028D+01 35370 MO Center= 6.5D-18, 4.2D-18, -4.1D-19, r^2= 9.5D-03 35371 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35372 ----- ------------ --------------- ----- ------------ --------------- 35373 1 1.000120 1 Ne s 35374 35375 Vector 2 Occ=2.000000D+00 E=-1.596407D+00 35376 MO Center= -2.9D-17, 1.4D-17, -3.4D-17, r^2= 2.7D-01 35377 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35378 ----- ------------ --------------- ----- ------------ --------------- 35379 2 0.574444 1 Ne s 3 0.510927 1 Ne s 35380 1 -0.258635 1 Ne s 35381 35382 Vector 3 Occ=2.000000D+00 E=-6.459468D-01 35383 MO Center= 2.8D-17, -1.5D-17, -3.8D-17, r^2= 3.6D-01 35384 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35385 ----- ------------ --------------- ----- ------------ --------------- 35386 6 0.770557 1 Ne pz 9 0.319215 1 Ne pz 35387 4 -0.212711 1 Ne px 35388 35389 Vector 4 Occ=2.000000D+00 E=-6.459468D-01 35390 MO Center= -3.7D-17, -4.4D-17, -2.5D-18, r^2= 3.6D-01 35391 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35392 ----- ------------ --------------- ----- ------------ --------------- 35393 5 0.769906 1 Ne py 8 0.318945 1 Ne py 35394 4 -0.189321 1 Ne px 35395 35396 Vector 5 Occ=2.000000D+00 E=-6.459468D-01 35397 MO Center= -5.9D-17, -4.0D-17, 2.8D-17, r^2= 3.6D-01 35398 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35399 ----- ------------ --------------- ----- ------------ --------------- 35400 4 0.750554 1 Ne px 7 0.310928 1 Ne px 35401 5 0.215057 1 Ne py 6 0.186651 1 Ne pz 35402 35403 Vector 6 Occ=0.000000D+00 E= 8.942961D-01 35404 MO Center= 2.8D-16, 2.7D-16, -7.3D-17, r^2= 1.1D+00 35405 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35406 ----- ------------ --------------- ----- ------------ --------------- 35407 8 0.786401 1 Ne py 7 0.709567 1 Ne px 35408 5 -0.576948 1 Ne py 4 -0.520578 1 Ne px 35409 9 -0.184895 1 Ne pz 35410 35411 Vector 7 Occ=0.000000D+00 E= 8.942961D-01 35412 MO Center= 3.9D-16, -3.7D-16, -4.0D-17, r^2= 1.1D+00 35413 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35414 ----- ------------ --------------- ----- ------------ --------------- 35415 7 0.789405 1 Ne px 8 -0.727245 1 Ne py 35416 4 -0.579152 1 Ne px 5 0.533548 1 Ne py 35417 35418 Vector 8 Occ=0.000000D+00 E= 8.942961D-01 35419 MO Center= 1.3D-16, 7.6D-17, 8.0D-16, r^2= 1.1D+00 35420 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35421 ----- ------------ --------------- ----- ------------ --------------- 35422 9 1.057289 1 Ne pz 6 -0.775686 1 Ne pz 35423 7 0.171621 1 Ne px 35424 35425 Vector 9 Occ=0.000000D+00 E= 1.140377D+00 35426 MO Center= -7.5D-16, -2.7D-17, -7.7D-16, r^2= 9.3D-01 35427 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35428 ----- ------------ --------------- ----- ------------ --------------- 35429 3 2.636350 1 Ne s 2 -1.474154 1 Ne s 35430 10 -0.552807 1 Ne dxx 13 -0.552807 1 Ne dyy 35431 15 -0.552807 1 Ne dzz 35432 35433 Vector 10 Occ=0.000000D+00 E= 2.748842D+00 35434 MO Center= -1.5D-16, 2.6D-17, -2.7D-19, r^2= 4.1D-01 35435 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35436 ----- ------------ --------------- ----- ------------ --------------- 35437 10 0.808795 1 Ne dxx 13 -0.799889 1 Ne dyy 35438 14 -0.482826 1 Ne dyz 11 0.349521 1 Ne dxy 35439 12 0.237933 1 Ne dxz 35440 35441 Vector 11 Occ=0.000000D+00 E= 2.748842D+00 35442 MO Center= 5.9D-17, 4.5D-17, -3.4D-17, r^2= 4.1D-01 35443 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35444 ----- ------------ --------------- ----- ------------ --------------- 35445 12 1.074234 1 Ne dxz 14 -1.024857 1 Ne dyz 35446 11 -0.846009 1 Ne dxy 35447 35448 Vector 12 Occ=0.000000D+00 E= 2.748842D+00 35449 MO Center= 7.0D-17, 2.2D-17, 2.4D-17, r^2= 4.1D-01 35450 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35451 ----- ------------ --------------- ----- ------------ --------------- 35452 11 1.436126 1 Ne dxy 12 0.532671 1 Ne dxz 35453 14 -0.476997 1 Ne dyz 10 -0.375100 1 Ne dxx 35454 15 0.219873 1 Ne dzz 13 0.155227 1 Ne dyy 35455 35456 Vector 13 Occ=0.000000D+00 E= 2.748842D+00 35457 MO Center= -1.9D-17, -4.5D-17, 1.3D-16, r^2= 4.1D-01 35458 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35459 ----- ------------ --------------- ----- ------------ --------------- 35460 14 1.219954 1 Ne dyz 12 1.199096 1 Ne dxz 35461 13 -0.151817 1 Ne dyy 35462 35463 Vector 14 Occ=0.000000D+00 E= 2.748842D+00 35464 MO Center= 1.3D-18, -2.3D-17, 1.2D-17, r^2= 4.1D-01 35465 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35466 ----- ------------ --------------- ----- ------------ --------------- 35467 15 0.969344 1 Ne dzz 13 -0.542155 1 Ne dyy 35468 10 -0.427189 1 Ne dxx 11 -0.315163 1 Ne dxy 35469 12 -0.260458 1 Ne dxz 35470 35471 Vector 15 Occ=0.000000D+00 E= 4.971177D+00 35472 MO Center= -1.3D-17, 2.1D-17, -9.3D-18, r^2= 5.6D-01 35473 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35474 ----- ------------ --------------- ----- ------------ --------------- 35475 3 2.638981 1 Ne s 10 -1.413844 1 Ne dxx 35476 13 -1.413844 1 Ne dyy 15 -1.413844 1 Ne dzz 35477 1 -0.438148 1 Ne s 2 0.399611 1 Ne s 35478 35479 ----------------------- 35480 Performance information 35481 ----------------------- 35482 35483 Timer overhead = 4.00D-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 2.25E-4 2.26E-4 2.28E-4 4.55E-5 0.0 0.0 0.0 35489dft: gues 1 1 1 2.00E-2 2.15E-2 2.30E-2 2.34E-2 2.34E-2 2.34E-2 2.34E-2 0.0 0.0 0.0 35490dft: xc 5 5 5 6.80E-2 6.90E-2 7.10E-2 7.14E-2 7.14E-2 7.14E-2 1.43E-2 0.0 0.0 0.0 35491dft:xcrho 35 42 50 3.00E-3 5.75E-3 8.00E-3 4.86E-3 5.02E-3 5.21E-3 1.04E-4 0.0 0.0 0.0 35492dft:tabcd 35 42 50 5.00E-3 7.00E-3 9.00E-3 6.22E-3 6.40E-3 6.68E-3 1.34E-4 0.0 0.0 0.0 35493dft:ebf 35 42 50 4.00E-3 5.25E-3 7.00E-3 5.91E-3 6.37E-3 6.87E-3 1.37E-4 0.0 0.0 0.0 35494dft:excf 35 42 50 7.00E-3 8.75E-3 1.00E-2 9.40E-3 9.68E-3 1.01E-2 2.01E-4 0.0 0.0 0.0 35495dft:diag 6 6 6 0.0 0.0 0.0 2.92E-4 2.93E-4 2.94E-4 4.90E-5 0.0 0.0 0.0 35496dft:vcoul 5 5 5 0.0 0.0 0.0 3.48E-5 3.62E-5 3.77E-5 7.53E-6 0.0 0.0 0.0 35497dft:bld12 5 5 5 0.0 0.0 0.0 4.67E-4 4.67E-4 4.68E-4 9.36E-5 0.0 0.0 0.0 35498dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.72E-3 1.72E-3 1.72E-3 3.44E-4 0.0 0.0 0.0 35499dft:fockb 5 5 5 6.80E-2 6.90E-2 7.10E-2 7.19E-2 7.19E-2 7.19E-2 1.44E-2 0.0 0.0 0.0 35500dft:dgemm 41 41 41 1.00E-3 1.00E-3 1.00E-3 9.94E-4 1.03E-3 1.05E-3 2.55E-5 0.0 0.0 0.0 35501dft:scfen 1 1 1 1.00E-3 2.00E-3 3.00E-3 2.37E-3 2.37E-3 2.37E-3 2.37E-3 0.0 0.0 0.0 35502dft:scf 1 1 1 9.30E-2 9.62E-2 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 35503dft:total 1 1 1 0.10 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 35504 35505 The average no. of pstat calls per process was 2.49D+02 35506 with a timing overhead of 9.96D-05s 35507 35508 35509 Task times cpu: 0.1s wall: 0.1s 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 Ne user specified 6 15 3s2p1d 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 : 10 35538 Alpha electrons : 5 35539 Beta electrons : 5 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: 15 35545 number of shells: 6 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 Ne 0.50 49 3.0 434 35563 Grid pruning is: on 35564 Number of quadrature shells: 49 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 1.00000000 SSB-D (M Swart, M Sola, FM Bickelhaupt, J.Chem.Phys. 131, 094103 (2009) doi:10.1063/1.3213193) 35595 35596 Superposition of Atomic Density Guess 35597 ------------------------------------- 35598 35599 Sum of atomic energies: -128.50462544 35600 35601 Non-variational initial energy 35602 ------------------------------ 35603 35604 Total energy = -128.504625 35605 1-e energy = -182.542959 35606 2-e energy = 54.038334 35607 HOMO = -0.852610 35608 LUMO = 1.078259 35609 35610 Time after variat. SCF: 13.0 35611 Time prior to 1st pass: 13.0 35612 35613 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 35614 Record size in doubles = 12289 No. of grid_pts per rec = 3070 35615 Max. records in memory = 3 Max. recs in file = 253312716 35616 35617 35618 Memory utilization after 1st SCF pass: 35619 Heap Space remaining (MW): 13.07 13069003 35620 Stack Space remaining (MW): 13.11 13107024 35621 35622 convergence iter energy DeltaE RMS-Dens Diis-err time 35623 ---------------- ----- ----------------- --------- --------- --------- ------ 35624 d= 0,ls=0.0,diis 1 -129.6333164692 -1.30D+02 3.22D-03 1.79D-02 13.1 35625 d= 0,ls=0.0,diis 2 -129.6339743184 -6.58D-04 3.56D-04 4.65D-05 13.1 35626 d= 0,ls=0.0,diis 3 -129.6339729726 1.35D-06 2.04D-04 5.84D-05 13.1 35627 d= 0,ls=0.0,diis 4 -129.6339772536 -4.28D-06 9.35D-06 1.30D-07 13.1 35628 d= 0,ls=0.0,diis 5 -129.6339772633 -9.71D-09 1.24D-08 2.39D-13 13.1 35629 35630 35631 Total DFT energy = -129.633977263308 35632 One electron energy = -182.564503605061 35633 Coulomb energy = 66.131284374492 35634 Exchange-Corr. energy = -13.200758032738 35635 Nuclear repulsion energy = 0.000000000000 35636 35637 Numeric. integr. density = 9.999999383784 35638 35639 Total iterative time = 0.1s 35640 35641 35642 35643 DFT Final Molecular Orbital Analysis 35644 ------------------------------------ 35645 35646 Vector 1 Occ=2.000000D+00 E=-3.067191D+01 35647 MO Center= 1.9D-18, 3.9D-18, 1.3D-18, r^2= 9.4D-03 35648 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35649 ----- ------------ --------------- ----- ------------ --------------- 35650 1 1.000893 1 Ne s 35651 35652 Vector 2 Occ=2.000000D+00 E=-1.369618D+00 35653 MO Center= 9.1D-17, -3.5D-17, 5.2D-17, r^2= 2.7D-01 35654 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35655 ----- ------------ --------------- ----- ------------ --------------- 35656 2 0.586646 1 Ne s 3 0.502138 1 Ne s 35657 1 -0.259015 1 Ne s 35658 35659 Vector 3 Occ=2.000000D+00 E=-4.906568D-01 35660 MO Center= -1.1D-16, -7.9D-17, -3.3D-17, r^2= 3.5D-01 35661 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35662 ----- ------------ --------------- ----- ------------ --------------- 35663 4 0.734304 1 Ne px 5 0.317480 1 Ne py 35664 7 0.300532 1 Ne px 35665 35666 Vector 4 Occ=2.000000D+00 E=-4.906568D-01 35667 MO Center= -5.6D-17, 6.0D-17, -1.7D-17, r^2= 3.5D-01 35668 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35669 ----- ------------ --------------- ----- ------------ --------------- 35670 5 0.739765 1 Ne py 4 -0.315353 1 Ne px 35671 8 0.302767 1 Ne py 35672 35673 Vector 5 Occ=2.000000D+00 E=-4.906568D-01 35674 MO Center= 4.4D-17, -4.2D-17, -7.3D-17, r^2= 3.5D-01 35675 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35676 ----- ------------ --------------- ----- ------------ --------------- 35677 6 0.799154 1 Ne pz 9 0.327074 1 Ne pz 35678 35679 Vector 6 Occ=0.000000D+00 E= 7.841574D-01 35680 MO Center= 6.0D-16, -5.9D-16, 2.5D-16, r^2= 1.1D+00 35681 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35682 ----- ------------ --------------- ----- ------------ --------------- 35683 7 0.730783 1 Ne px 8 -0.720451 1 Ne py 35684 4 -0.534107 1 Ne px 5 0.526556 1 Ne py 35685 9 0.324109 1 Ne pz 6 -0.236881 1 Ne pz 35686 35687 Vector 7 Occ=0.000000D+00 E= 7.841574D-01 35688 MO Center= 4.6D-16, 4.9D-16, 2.4D-17, r^2= 1.1D+00 35689 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35690 ----- ------------ --------------- ----- ------------ --------------- 35691 8 0.770194 1 Ne py 7 0.751414 1 Ne px 35692 5 -0.562912 1 Ne py 4 -0.549185 1 Ne px 35693 35694 Vector 8 Occ=0.000000D+00 E= 7.841574D-01 35695 MO Center= -1.7D-16, 1.5D-16, 7.6D-16, r^2= 1.1D+00 35696 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35697 ----- ------------ --------------- ----- ------------ --------------- 35698 9 1.026049 1 Ne pz 6 -0.749908 1 Ne pz 35699 7 -0.243871 1 Ne px 8 0.214220 1 Ne py 35700 4 0.178238 1 Ne px 5 -0.156567 1 Ne py 35701 35702 Vector 9 Occ=0.000000D+00 E= 1.039134D+00 35703 MO Center= -8.9D-16, -2.5D-17, -9.5D-16, r^2= 9.3D-01 35704 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35705 ----- ------------ --------------- ----- ------------ --------------- 35706 3 2.621425 1 Ne s 2 -1.472713 1 Ne s 35707 10 -0.542834 1 Ne dxx 13 -0.542834 1 Ne dyy 35708 15 -0.542834 1 Ne dzz 35709 35710 Vector 10 Occ=0.000000D+00 E= 2.590984D+00 35711 MO Center= 4.3D-17, 5.0D-17, 2.6D-17, r^2= 4.1D-01 35712 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35713 ----- ------------ --------------- ----- ------------ --------------- 35714 14 0.978868 1 Ne dyz 13 0.732989 1 Ne dyy 35715 10 -0.648345 1 Ne dxx 11 0.333376 1 Ne dxy 35716 35717 Vector 11 Occ=0.000000D+00 E= 2.590984D+00 35718 MO Center= -4.5D-17, 1.5D-17, 3.8D-17, r^2= 4.1D-01 35719 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35720 ----- ------------ --------------- ----- ------------ --------------- 35721 12 1.182374 1 Ne dxz 14 -0.928002 1 Ne dyz 35722 13 0.427901 1 Ne dyy 11 -0.420469 1 Ne dxy 35723 10 -0.274597 1 Ne dxx 15 -0.153304 1 Ne dzz 35724 35725 Vector 12 Occ=0.000000D+00 E= 2.590984D+00 35726 MO Center= -8.7D-17, 8.0D-17, 7.9D-17, r^2= 4.1D-01 35727 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35728 ----- ------------ --------------- ----- ------------ --------------- 35729 11 1.200826 1 Ne dxy 14 -0.985155 1 Ne dyz 35730 12 -0.626380 1 Ne dxz 13 0.253490 1 Ne dyy 35731 10 -0.151039 1 Ne dxx 35732 35733 Vector 13 Occ=0.000000D+00 E= 2.590984D+00 35734 MO Center= 6.0D-17, 5.8D-17, 6.6D-17, r^2= 4.1D-01 35735 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35736 ----- ------------ --------------- ----- ------------ --------------- 35737 11 1.126771 1 Ne dxy 12 1.099233 1 Ne dxz 35738 14 0.410051 1 Ne dyz 13 -0.333549 1 Ne dyy 35739 10 0.237782 1 Ne dxx 35740 35741 Vector 14 Occ=0.000000D+00 E= 2.590984D+00 35742 MO Center= -6.5D-17, -2.4D-17, 7.9D-17, r^2= 4.1D-01 35743 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35744 ----- ------------ --------------- ----- ------------ --------------- 35745 15 0.974508 1 Ne dzz 10 -0.651838 1 Ne dxx 35746 13 -0.322670 1 Ne dyy 14 -0.204833 1 Ne dyz 35747 35748 Vector 15 Occ=0.000000D+00 E= 4.743880D+00 35749 MO Center= 2.1D-17, 2.4D-17, -9.6D-18, r^2= 5.6D-01 35750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35751 ----- ------------ --------------- ----- ------------ --------------- 35752 3 2.655471 1 Ne s 10 -1.417703 1 Ne dxx 35753 13 -1.417703 1 Ne dyy 15 -1.417703 1 Ne dzz 35754 1 -0.436146 1 Ne s 2 0.387012 1 Ne s 35755 35756 ----------------------- 35757 Performance information 35758 ----------------------- 35759 35760 Timer overhead = 5.00D-07 seconds/call 35761 35762 Nr. of calls CPU time (s) Wall time (s) GFlops 35763 --------------- ------------------- ------------------------------ ------------------- 35764Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 35765dft: 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 35766dft: gues 1 1 1 2.20E-2 2.25E-2 2.30E-2 2.33E-2 2.33E-2 2.33E-2 2.33E-2 0.0 0.0 0.0 35767dft: xc 5 5 5 5.60E-2 5.95E-2 6.20E-2 6.26E-2 6.26E-2 6.26E-2 1.25E-2 0.0 0.0 0.0 35768dft:xcrho 30 42 50 7.00E-3 7.75E-3 8.00E-3 5.00E-3 5.05E-3 5.10E-3 1.02E-4 0.0 0.0 0.0 35769dft:tabcd 30 42 50 2.00E-3 5.00E-3 9.00E-3 6.30E-3 6.40E-3 6.48E-3 1.30E-4 0.0 0.0 0.0 35770dft:ebf 30 42 50 9.99E-4 4.25E-3 7.00E-3 6.10E-3 6.31E-3 6.75E-3 1.35E-4 0.0 0.0 0.0 35771dft:excf 30 42 50 9.00E-3 1.02E-2 1.30E-2 1.06E-2 1.08E-2 1.09E-2 2.19E-4 0.0 0.0 0.0 35772dft:diag 6 6 6 0.0 0.0 0.0 2.91E-4 2.93E-4 2.93E-4 4.89E-5 0.0 0.0 0.0 35773dft:vcoul 5 5 5 0.0 0.0 0.0 3.70E-5 3.74E-5 3.81E-5 7.63E-6 0.0 0.0 0.0 35774dft:bld12 5 5 5 0.0 0.0 0.0 4.63E-4 4.64E-4 4.65E-4 9.30E-5 0.0 0.0 0.0 35775dft:diis 5 5 5 0.0 0.0 0.0 1.66E-3 1.67E-3 1.67E-3 3.33E-4 0.0 0.0 0.0 35776dft:fockb 5 5 5 5.70E-2 6.07E-2 6.30E-2 6.30E-2 6.30E-2 6.30E-2 1.26E-2 0.0 0.0 0.0 35777dft:dgemm 41 41 41 0.0 0.0 0.0 9.82E-4 1.02E-3 1.04E-3 2.53E-5 0.0 0.0 0.0 35778dft:scfen 1 1 1 1.00E-3 2.50E-3 3.00E-3 2.41E-3 2.41E-3 2.41E-3 2.41E-3 0.0 0.0 0.0 35779dft:scf 1 1 1 8.50E-2 8.80E-2 9.10E-2 9.33E-2 9.33E-2 9.33E-2 9.33E-2 0.0 0.0 0.0 35780dft:total 1 1 1 9.40E-2 9.95E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 35781 35782 The average no. of pstat calls per process was 2.49D+02 35783 with a timing overhead of 1.24D-04s 35784 35785 35786 Task times cpu: 0.1s wall: 0.1s 35787 35788 35789 NWChem Input Module 35790 ------------------- 35791 35792 35793 35794 NWChem DFT Module 35795 ----------------- 35796 35797 35798 35799 35800 Summary of "ao basis" -> "ao basis" (cartesian) 35801 ------------------------------------------------------------------------------ 35802 Tag Description Shells Functions and Types 35803 ---------------- ------------------------------ ------ --------------------- 35804 Ne user specified 6 15 3s2p1d 35805 35806 35807 int_init: cando_txs set to always be F 35808 Caching 1-el integrals 35809 35810 General Information 35811 ------------------- 35812 SCF calculation type: DFT 35813 Wavefunction type: closed shell. 35814 No. of atoms : 1 35815 No. of electrons : 10 35816 Alpha electrons : 5 35817 Beta electrons : 5 35818 Charge : 0 35819 Spin multiplicity: 1 35820 Use of symmetry is: off; symmetry adaption is: off 35821 Maximum number of iterations: 30 35822 This is a Direct SCF calculation. 35823 AO basis - number of functions: 15 35824 number of shells: 6 35825 Convergence on energy requested: 1.00D-06 35826 Convergence on density requested: 1.00D-05 35827 Convergence on gradient requested: 5.00D-04 35828 35829 XC Information 35830 -------------- 35831 Slater Exchange Functional 1.000 local 35832 VWN V Correlation Functional 1.000 local 35833 35834 Range-Separation Parameters 35835 --------------------------- 35836 Alpha : 0.00 35837 Beta : 1.00 35838 Gamma : 0.33 35839 Short-Range HF : T 35840 35841 Grid Information 35842 ---------------- 35843 Grid used for XC integration: medium 35844 Radial quadrature: Mura-Knowles 35845 Angular quadrature: Lebedev. 35846 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 35847 --- ---------- --------- --------- --------- 35848 Ne 0.50 49 3.0 434 35849 Grid pruning is: on 35850 Number of quadrature shells: 49 35851 Spatial weights used: Erf1 35852 35853 Convergence Information 35854 ----------------------- 35855 Convergence aids based upon iterative change in 35856 total energy or number of iterations. 35857 Levelshifting, if invoked, occurs when the 35858 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 35859 DIIS, if invoked, will attempt to extrapolate 35860 using up to (NFOCK): 10 stored Fock matrices. 35861 35862 Damping( 0%) Levelshifting(0.5) DIIS 35863 --------------- ------------------- --------------- 35864 dE on: start ASAP start 35865 dE off: 2 iters 30 iters 30 iters 35866 35867 35868 Screening Tolerance Information 35869 ------------------------------- 35870 Density screening/tol_rho: 1.00D-10 35871 AO Gaussian exp screening on grid/accAOfunc: 14 35872 CD Gaussian exp screening on grid/accCDfunc: 20 35873 XC Gaussian exp screening on grid/accXCfunc: 20 35874 Schwarz screening/accCoul: 1.00D-08 35875 35876 ================================== 35877 === Current Density Functional === 35878 ================================== 35879 35880 0.25000000 Hartree-Fock Exchange 35881 1.00000000 HSE (J Heyd, GE Scuseria, M Ernzerhof, J.Chem.Phys. 118, 8207 (2003) doi:10.1063/1.2204597) 35882 35883 Range-Separation Parameters 35884 --------------------------- 35885 Alpha : 0.00 35886 Beta : 1.00 35887 Gamma : 0.33 35888 Short-Range HF : T 35889 35890 Superposition of Atomic Density Guess 35891 ------------------------------------- 35892 35893 Sum of atomic energies: -128.50462544 35894 35895 Non-variational initial energy 35896 ------------------------------ 35897 35898 Total energy = -128.504625 35899 1-e energy = -182.542959 35900 2-e energy = 54.038334 35901 HOMO = -0.852610 35902 LUMO = 1.078259 35903 35904 Time after variat. SCF: 13.1 35905 Time prior to 1st pass: 13.1 35906 35907 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 35908 Record size in doubles = 12289 No. of grid_pts per rec = 3070 35909 Max. records in memory = 3 Max. recs in file = 253312716 35910 35911 35912 Memory utilization after 1st SCF pass: 35913 Heap Space remaining (MW): 13.07 13069846 35914 Stack Space remaining (MW): 13.11 13107024 35915 35916 convergence iter energy DeltaE RMS-Dens Diis-err time 35917 ---------------- ----- ----------------- --------- --------- --------- ------ 35918 d= 0,ls=0.0,diis 1 -128.8717874395 -1.29D+02 3.75D-03 4.10D-02 13.2 35919 d= 0,ls=0.0,diis 2 -128.8720851570 -2.98D-04 2.49D-03 2.87D-03 13.2 35920 d= 0,ls=0.0,diis 3 -128.8721385911 -5.34D-05 1.16D-03 2.11D-03 13.2 35921 d= 0,ls=0.0,diis 4 -128.8722914640 -1.53D-04 1.79D-06 4.46D-09 13.2 35922 d= 0,ls=0.0,diis 5 -128.8722914644 -3.41D-10 5.85D-08 5.72D-12 13.2 35923 35924 35925 Total DFT energy = -128.872291464373 35926 One electron energy = -182.441640446840 35927 Coulomb energy = 65.982333399268 35928 Exchange-Corr. energy = -12.412984416801 35929 Nuclear repulsion energy = 0.000000000000 35930 35931 Numeric. integr. density = 9.999999382277 35932 35933 Total iterative time = 0.1s 35934 35935 35936 35937 DFT Final Molecular Orbital Analysis 35938 ------------------------------------ 35939 35940 Vector 1 Occ=2.000000D+00 E=-3.101300D+01 35941 MO Center= 4.0D-19, 1.7D-18, -1.7D-20, r^2= 9.5D-03 35942 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35943 ----- ------------ --------------- ----- ------------ --------------- 35944 1 0.999458 1 Ne s 35945 35946 Vector 2 Occ=2.000000D+00 E=-1.440055D+00 35947 MO Center= 3.4D-17, -5.2D-20, 3.1D-17, r^2= 2.7D-01 35948 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35949 ----- ------------ --------------- ----- ------------ --------------- 35950 2 0.572351 1 Ne s 3 0.510686 1 Ne s 35951 1 -0.258758 1 Ne s 35952 35953 Vector 3 Occ=2.000000D+00 E=-5.402437D-01 35954 MO Center= -2.4D-17, -4.9D-17, -5.1D-17, r^2= 3.5D-01 35955 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35956 ----- ------------ --------------- ----- ------------ --------------- 35957 5 0.576793 1 Ne py 6 0.541675 1 Ne pz 35958 8 0.236433 1 Ne py 9 0.222038 1 Ne pz 35959 35960 Vector 4 Occ=2.000000D+00 E=-5.402437D-01 35961 MO Center= 5.1D-17, 1.7D-17, 7.4D-18, r^2= 3.5D-01 35962 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35963 ----- ------------ --------------- ----- ------------ --------------- 35964 4 0.755712 1 Ne px 7 0.309774 1 Ne px 35965 5 -0.265320 1 Ne py 35966 35967 Vector 5 Occ=2.000000D+00 E=-5.402437D-01 35968 MO Center= 4.3D-17, 6.7D-17, -5.0D-17, r^2= 3.5D-01 35969 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35970 ----- ------------ --------------- ----- ------------ --------------- 35971 6 0.589987 1 Ne pz 5 -0.494470 1 Ne py 35972 9 0.241842 1 Ne pz 4 -0.234521 1 Ne px 35973 8 -0.202688 1 Ne py 35974 35975 Vector 6 Occ=0.000000D+00 E= 8.145871D-01 35976 MO Center= -1.6D-17, 7.6D-17, 1.5D-17, r^2= 1.1D+00 35977 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35978 ----- ------------ --------------- ----- ------------ --------------- 35979 8 1.047345 1 Ne py 5 -0.765844 1 Ne py 35980 7 -0.200667 1 Ne px 35981 35982 Vector 7 Occ=0.000000D+00 E= 8.145871D-01 35983 MO Center= -7.0D-16, -1.3D-16, -1.3D-16, r^2= 1.1D+00 35984 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35985 ----- ------------ --------------- ----- ------------ --------------- 35986 7 1.040074 1 Ne px 4 -0.760528 1 Ne px 35987 8 0.221806 1 Ne py 9 0.164095 1 Ne pz 35988 5 -0.162190 1 Ne py 35989 35990 Vector 8 Occ=0.000000D+00 E= 8.145871D-01 35991 MO Center= -1.8D-16, 1.0D-16, 8.2D-16, r^2= 1.1D+00 35992 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 35993 ----- ------------ --------------- ----- ------------ --------------- 35994 9 1.053694 1 Ne pz 6 -0.770487 1 Ne pz 35995 7 -0.189362 1 Ne px 35996 35997 Vector 9 Occ=0.000000D+00 E= 1.078606D+00 35998 MO Center= 8.2D-16, -4.1D-17, -8.2D-16, r^2= 9.3D-01 35999 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36000 ----- ------------ --------------- ----- ------------ --------------- 36001 3 2.630095 1 Ne s 2 -1.475639 1 Ne s 36002 10 -0.549765 1 Ne dxx 13 -0.549765 1 Ne dyy 36003 15 -0.549765 1 Ne dzz 36004 36005 Vector 10 Occ=0.000000D+00 E= 2.651324D+00 36006 MO Center= -2.5D-17, 5.3D-17, -1.0D-16, r^2= 4.1D-01 36007 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36008 ----- ------------ --------------- ----- ------------ --------------- 36009 13 0.932680 1 Ne dyy 10 -0.533797 1 Ne dxx 36010 14 0.487563 1 Ne dyz 15 -0.398883 1 Ne dzz 36011 11 0.286291 1 Ne dxy 12 -0.228999 1 Ne dxz 36012 36013 Vector 11 Occ=0.000000D+00 E= 2.651324D+00 36014 MO Center= 2.9D-17, 5.5D-17, 2.0D-16, r^2= 4.1D-01 36015 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36016 ----- ------------ --------------- ----- ------------ --------------- 36017 15 0.874818 1 Ne dzz 10 -0.655734 1 Ne dxx 36018 11 0.505039 1 Ne dxy 14 0.503052 1 Ne dyz 36019 13 -0.219084 1 Ne dyy 36020 36021 Vector 12 Occ=0.000000D+00 E= 2.651324D+00 36022 MO Center= 9.2D-17, -1.6D-17, -7.4D-17, r^2= 4.1D-01 36023 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36024 ----- ------------ --------------- ----- ------------ --------------- 36025 12 1.144361 1 Ne dxz 14 -0.822677 1 Ne dyz 36026 11 -0.617586 1 Ne dxy 10 -0.456640 1 Ne dxx 36027 13 0.269142 1 Ne dyy 15 0.187498 1 Ne dzz 36028 36029 Vector 13 Occ=0.000000D+00 E= 2.651324D+00 36030 MO Center= -1.3D-17, -1.4D-17, -5.6D-17, r^2= 4.1D-01 36031 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36032 ----- ------------ --------------- ----- ------------ --------------- 36033 14 1.348820 1 Ne dyz 12 0.886027 1 Ne dxz 36034 11 -0.549085 1 Ne dxy 10 0.177047 1 Ne dxx 36035 36036 Vector 14 Occ=0.000000D+00 E= 2.651324D+00 36037 MO Center= 7.5D-17, 2.1D-17, 2.4D-18, r^2= 4.1D-01 36038 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36039 ----- ------------ --------------- ----- ------------ --------------- 36040 11 1.407148 1 Ne dxy 12 0.920686 1 Ne dxz 36041 10 0.212622 1 Ne dxx 15 -0.183023 1 Ne dzz 36042 36043 Vector 15 Occ=0.000000D+00 E= 4.844711D+00 36044 MO Center= 1.6D-17, 1.9D-17, -6.9D-18, r^2= 5.6D-01 36045 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36046 ----- ------------ --------------- ----- ------------ --------------- 36047 3 2.645268 1 Ne s 10 -1.415030 1 Ne dxx 36048 13 -1.415030 1 Ne dyy 15 -1.415030 1 Ne dzz 36049 1 -0.439571 1 Ne s 2 0.397109 1 Ne s 36050 36051 ----------------------- 36052 Performance information 36053 ----------------------- 36054 36055 Timer overhead = 4.00D-07 seconds/call 36056 36057 Nr. of calls CPU time (s) Wall time (s) GFlops 36058 --------------- ------------------- ------------------------------ ------------------- 36059Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 36060dft: 1-e 5 5 5 2.00E-3 2.00E-3 2.00E-3 2.51E-4 2.53E-4 2.54E-4 5.08E-5 0.0 0.0 0.0 36061dft: gues 1 1 1 1.80E-2 1.85E-2 1.90E-2 1.85E-2 1.85E-2 1.85E-2 1.85E-2 0.0 0.0 0.0 36062dft: xc 5 5 5 5.40E-2 5.52E-2 5.70E-2 5.81E-2 5.81E-2 5.81E-2 1.16E-2 0.0 0.0 0.0 36063dft:xcrho 30 42 50 5.00E-3 6.00E-3 7.00E-3 4.95E-3 5.07E-3 5.33E-3 1.07E-4 0.0 0.0 0.0 36064dft:tabcd 30 42 50 6.00E-3 6.75E-3 8.00E-3 6.31E-3 6.40E-3 6.63E-3 1.33E-4 0.0 0.0 0.0 36065dft:ebf 30 42 50 3.00E-3 4.25E-3 6.00E-3 6.19E-3 6.41E-3 6.87E-3 1.37E-4 0.0 0.0 0.0 36066dft:excf 30 42 50 1.10E-2 1.30E-2 1.50E-2 1.42E-2 1.45E-2 1.52E-2 3.03E-4 0.0 0.0 0.0 36067dft:diag 6 6 6 0.0 0.0 0.0 2.87E-4 2.88E-4 2.90E-4 4.83E-5 0.0 0.0 0.0 36068dft:vcoul 5 5 5 0.0 0.0 0.0 3.60E-5 3.70E-5 3.89E-5 7.77E-6 0.0 0.0 0.0 36069dft:bld12 5 5 5 0.0 0.0 0.0 4.71E-4 4.72E-4 4.73E-4 9.47E-5 0.0 0.0 0.0 36070dft:diis 5 5 5 9.99E-4 1.00E-3 1.00E-3 1.70E-3 1.70E-3 1.70E-3 3.39E-4 0.0 0.0 0.0 36071dft:fockb 5 5 5 5.60E-2 5.72E-2 5.90E-2 5.86E-2 5.86E-2 5.86E-2 1.17E-2 0.0 0.0 0.0 36072dft:dgemm 41 41 41 9.99E-4 1.00E-3 1.00E-3 9.97E-4 1.03E-3 1.04E-3 2.55E-5 0.0 0.0 0.0 36073dft:scfen 1 1 1 1.00E-3 1.75E-3 2.00E-3 2.43E-3 2.43E-3 2.43E-3 2.43E-3 0.0 0.0 0.0 36074dft:scf 1 1 1 7.80E-2 8.02E-2 8.20E-2 8.42E-2 8.42E-2 8.42E-2 8.42E-2 0.0 0.0 0.0 36075dft:total 1 1 1 8.50E-2 8.70E-2 9.00E-2 9.18E-2 9.18E-2 9.18E-2 9.18E-2 0.0 0.0 0.0 36076 36077 The average no. of pstat calls per process was 2.49D+02 36078 with a timing overhead of 9.96D-05s 36079 36080 36081 Task times cpu: 0.1s wall: 0.1s 36082 36083 36084 NWChem Input Module 36085 ------------------- 36086 36087 36088 36089 NWChem DFT Module 36090 ----------------- 36091 36092 36093 36094 36095 Summary of "ao basis" -> "ao basis" (cartesian) 36096 ------------------------------------------------------------------------------ 36097 Tag Description Shells Functions and Types 36098 ---------------- ------------------------------ ------ --------------------- 36099 Ne user specified 6 15 3s2p1d 36100 36101 36102 int_init: cando_txs set to always be F 36103 Caching 1-el integrals 36104 36105 General Information 36106 ------------------- 36107 SCF calculation type: DFT 36108 Wavefunction type: closed shell. 36109 No. of atoms : 1 36110 No. of electrons : 10 36111 Alpha electrons : 5 36112 Beta electrons : 5 36113 Charge : 0 36114 Spin multiplicity: 1 36115 Use of symmetry is: off; symmetry adaption is: off 36116 Maximum number of iterations: 30 36117 This is a Direct SCF calculation. 36118 AO basis - number of functions: 15 36119 number of shells: 6 36120 Convergence on energy requested: 1.00D-06 36121 Convergence on density requested: 1.00D-05 36122 Convergence on gradient requested: 5.00D-04 36123 36124 XC Information 36125 -------------- 36126 Slater Exchange Functional 1.000 local 36127 VWN V Correlation Functional 1.000 local 36128 36129 Range-Separation Parameters 36130 --------------------------- 36131 Alpha : 0.00 36132 Beta : 0.34 36133 Gamma : 1.52 36134 Short-Range HF : F 36135 36136 Grid Information 36137 ---------------- 36138 Grid used for XC integration: medium 36139 Radial quadrature: Mura-Knowles 36140 Angular quadrature: Lebedev. 36141 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 36142 --- ---------- --------- --------- --------- 36143 Ne 0.50 49 3.0 434 36144 Grid pruning is: on 36145 Number of quadrature shells: 49 36146 Spatial weights used: Erf1 36147 36148 Convergence Information 36149 ----------------------- 36150 Convergence aids based upon iterative change in 36151 total energy or number of iterations. 36152 Levelshifting, if invoked, occurs when the 36153 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 36154 DIIS, if invoked, will attempt to extrapolate 36155 using up to (NFOCK): 10 stored Fock matrices. 36156 36157 Damping( 0%) Levelshifting(0.5) DIIS 36158 --------------- ------------------- --------------- 36159 dE on: start ASAP start 36160 dE off: 2 iters 30 iters 30 iters 36161 36162 36163 Screening Tolerance Information 36164 ------------------------------- 36165 Density screening/tol_rho: 1.00D-10 36166 AO Gaussian exp screening on grid/accAOfunc: 14 36167 CD Gaussian exp screening on grid/accCDfunc: 20 36168 XC Gaussian exp screening on grid/accXCfunc: 20 36169 Schwarz screening/accCoul: 1.00D-08 36170 36171 ================================== 36172 === Current Density Functional === 36173 ================================== 36174 36175 1.00000000 Hartree-Fock Exchange 36176 1.00000000 CAM-S12g (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) 36177 GRIMME D3 Correction type 36178 1.00000000 C6 coefficient 36179 0.86124355 C8 coefficient 36180 1.20250451 Cr,6 coefficient 36181 1.00000000 Cr,8 coefficient 36182 14.00000000 Alpha damping parameter 36183 36184 Range-Separation Parameters 36185 --------------------------- 36186 Alpha : 0.00 36187 Beta : 0.34 36188 Gamma : 1.52 36189 Short-Range HF : F 36190 36191 Superposition of Atomic Density Guess 36192 ------------------------------------- 36193 36194 Sum of atomic energies: -128.50462544 36195 36196 Non-variational initial energy 36197 ------------------------------ 36198 36199 Total energy = -128.504625 36200 1-e energy = -182.542959 36201 2-e energy = 54.038334 36202 HOMO = -0.852610 36203 LUMO = 1.078259 36204 36205 Time after variat. SCF: 13.2 36206 Time prior to 1st pass: 13.2 36207 36208 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 36209 Record size in doubles = 12289 No. of grid_pts per rec = 3070 36210 Max. records in memory = 3 Max. recs in file = 253312716 36211 36212 36213 Memory utilization after 1st SCF pass: 36214 Heap Space remaining (MW): 13.07 13069846 36215 Stack Space remaining (MW): 13.11 13107024 36216 36217 convergence iter energy DeltaE RMS-Dens Diis-err time 36218 ---------------- ----- ----------------- --------- --------- --------- ------ 36219 d= 0,ls=0.0,diis 1 -128.8995399762 -1.29D+02 3.86D-03 5.15D-02 13.2 36220 d= 0,ls=0.0,diis 2 -128.9000289179 -4.89D-04 1.74D-03 1.52D-03 13.3 36221 d= 0,ls=0.0,diis 3 -128.9000616477 -3.27D-05 8.10D-04 1.04D-03 13.3 36222 d= 0,ls=0.0,diis 4 -128.9001360116 -7.44D-05 5.21D-06 2.08D-08 13.3 36223 d= 0,ls=0.0,diis 5 -128.9001360133 -1.74D-09 2.85D-07 1.30D-10 13.3 36224 36225 36226 Total DFT energy = -128.900136013327 36227 One electron energy = -182.458557754037 36228 Coulomb energy = 66.001312713648 36229 Exchange-Corr. energy = -12.442890972939 36230 Nuclear repulsion energy = 0.000000000000 36231 36232 Numeric. integr. density = 9.999999384461 36233 36234 Total iterative time = 0.1s 36235 36236 36237 36238 DFT Final Molecular Orbital Analysis 36239 ------------------------------------ 36240 36241 Vector 1 Occ=2.000000D+00 E=-3.074194D+01 36242 MO Center= -5.0D-18, -6.5D-18, 3.4D-19, r^2= 9.5D-03 36243 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36244 ----- ------------ --------------- ----- ------------ --------------- 36245 1 0.999267 1 Ne s 36246 36247 Vector 2 Occ=2.000000D+00 E=-1.531126D+00 36248 MO Center= 1.8D-17, 9.3D-17, -3.0D-17, r^2= 2.7D-01 36249 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36250 ----- ------------ --------------- ----- ------------ --------------- 36251 2 0.571670 1 Ne s 3 0.514194 1 Ne s 36252 1 -0.259497 1 Ne s 36253 36254 Vector 3 Occ=2.000000D+00 E=-6.153669D-01 36255 MO Center= -1.6D-18, 1.8D-17, -8.3D-18, r^2= 3.5D-01 36256 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36257 ----- ------------ --------------- ----- ------------ --------------- 36258 4 0.703854 1 Ne px 6 -0.390565 1 Ne pz 36259 7 0.287847 1 Ne px 9 -0.159725 1 Ne pz 36260 36261 Vector 4 Occ=2.000000D+00 E=-6.153669D-01 36262 MO Center= -3.5D-17, -5.4D-17, -6.9D-17, r^2= 3.5D-01 36263 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36264 ----- ------------ --------------- ----- ------------ --------------- 36265 5 0.601419 1 Ne py 6 0.461379 1 Ne pz 36266 4 0.271482 1 Ne px 8 0.245956 1 Ne py 36267 9 0.188685 1 Ne pz 36268 36269 Vector 5 Occ=2.000000D+00 E=-6.153669D-01 36270 MO Center= 1.0D-17, -5.0D-17, 6.3D-17, r^2= 3.5D-01 36271 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36272 ----- ------------ --------------- ----- ------------ --------------- 36273 5 0.535020 1 Ne py 6 -0.531852 1 Ne pz 36274 4 -0.281364 1 Ne px 8 0.218801 1 Ne py 36275 9 -0.217506 1 Ne pz 36276 36277 Vector 6 Occ=0.000000D+00 E= 8.699723D-01 36278 MO Center= -1.7D-16, 1.1D-16, 1.6D-16, r^2= 1.1D+00 36279 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36280 ----- ------------ --------------- ----- ------------ --------------- 36281 7 0.846078 1 Ne px 9 -0.622518 1 Ne pz 36282 4 -0.618223 1 Ne px 6 0.454869 1 Ne pz 36283 8 -0.234292 1 Ne py 5 0.171195 1 Ne py 36284 36285 Vector 7 Occ=0.000000D+00 E= 8.699723D-01 36286 MO Center= 1.3D-16, 5.7D-16, 3.4D-17, r^2= 1.1D+00 36287 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36288 ----- ------------ --------------- ----- ------------ --------------- 36289 8 1.045413 1 Ne py 5 -0.763875 1 Ne py 36290 7 0.249998 1 Ne px 4 -0.182672 1 Ne px 36291 36292 Vector 8 Occ=0.000000D+00 E= 8.699723D-01 36293 MO Center= 4.7D-16, -2.7D-17, 7.2D-16, r^2= 1.1D+00 36294 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36295 ----- ------------ --------------- ----- ------------ --------------- 36296 9 0.876276 1 Ne pz 6 -0.640288 1 Ne pz 36297 7 0.616378 1 Ne px 4 -0.450383 1 Ne px 36298 36299 Vector 9 Occ=0.000000D+00 E= 1.135500D+00 36300 MO Center= -3.9D-16, -5.5D-16, -7.1D-16, r^2= 9.3D-01 36301 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36302 ----- ------------ --------------- ----- ------------ --------------- 36303 3 2.641275 1 Ne s 2 -1.474262 1 Ne s 36304 10 -0.555935 1 Ne dxx 13 -0.555935 1 Ne dyy 36305 15 -0.555935 1 Ne dzz 36306 36307 Vector 10 Occ=0.000000D+00 E= 2.723684D+00 36308 MO Center= -1.7D-17, -9.4D-17, -1.5D-16, r^2= 4.1D-01 36309 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36310 ----- ------------ --------------- ----- ------------ --------------- 36311 14 1.325566 1 Ne dyz 11 0.868356 1 Ne dxy 36312 12 -0.678061 1 Ne dxz 36313 36314 Vector 11 Occ=0.000000D+00 E= 2.723684D+00 36315 MO Center= -8.7D-17, -2.2D-16, -8.1D-18, r^2= 4.1D-01 36316 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36317 ----- ------------ --------------- ----- ------------ --------------- 36318 13 -0.824960 1 Ne dyy 10 0.819956 1 Ne dxx 36319 11 0.431515 1 Ne dxy 14 -0.239669 1 Ne dyz 36320 12 -0.224786 1 Ne dxz 36321 36322 Vector 12 Occ=0.000000D+00 E= 2.723684D+00 36323 MO Center= -9.3D-17, 2.6D-18, -1.2D-16, r^2= 4.1D-01 36324 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36325 ----- ------------ --------------- ----- ------------ --------------- 36326 12 1.533682 1 Ne dxz 14 0.739737 1 Ne dyz 36327 13 -0.167652 1 Ne dyy 36328 36329 Vector 13 Occ=0.000000D+00 E= 2.723684D+00 36330 MO Center= 2.1D-17, -7.5D-17, -2.0D-17, r^2= 4.1D-01 36331 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36332 ----- ------------ --------------- ----- ------------ --------------- 36333 11 1.429777 1 Ne dxy 14 -0.775207 1 Ne dyz 36334 12 0.370660 1 Ne dxz 13 0.265567 1 Ne dyy 36335 10 -0.170943 1 Ne dxx 36336 36337 Vector 14 Occ=0.000000D+00 E= 2.723684D+00 36338 MO Center= 4.5D-17, 1.2D-16, -1.3D-16, r^2= 4.1D-01 36339 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36340 ----- ------------ --------------- ----- ------------ --------------- 36341 15 0.992358 1 Ne dzz 10 -0.523508 1 Ne dxx 36342 13 -0.468850 1 Ne dyy 14 -0.193072 1 Ne dyz 36343 36344 Vector 15 Occ=0.000000D+00 E= 4.918170D+00 36345 MO Center= -1.7D-17, 1.4D-17, -1.4D-17, r^2= 5.5D-01 36346 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36347 ----- ------------ --------------- ----- ------------ --------------- 36348 3 2.633422 1 Ne s 10 -1.412623 1 Ne dxx 36349 13 -1.412623 1 Ne dyy 15 -1.412623 1 Ne dzz 36350 1 -0.439581 1 Ne s 2 0.403151 1 Ne s 36351 36352 ----------------------- 36353 Performance information 36354 ----------------------- 36355 36356 Timer overhead = 5.00D-07 seconds/call 36357 36358 Nr. of calls CPU time (s) Wall time (s) GFlops 36359 --------------- ------------------- ------------------------------ ------------------- 36360Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 36361dft: 1-e 5 5 5 0.0 0.0 0.0 2.24E-4 2.24E-4 2.25E-4 4.50E-5 0.0 0.0 0.0 36362dft: gues 1 1 1 1.50E-2 1.70E-2 1.80E-2 1.85E-2 1.85E-2 1.86E-2 1.86E-2 0.0 0.0 0.0 36363dft: xc 5 5 5 5.30E-2 5.45E-2 5.60E-2 5.75E-2 5.75E-2 5.75E-2 1.15E-2 0.0 0.0 0.0 36364dft:xcrho 30 42 50 4.00E-3 5.75E-3 8.00E-3 4.94E-3 5.10E-3 5.33E-3 1.07E-4 0.0 0.0 0.0 36365dft:tabcd 30 42 50 5.00E-3 5.75E-3 7.00E-3 6.32E-3 6.62E-3 7.13E-3 1.43E-4 0.0 0.0 0.0 36366dft:ebf 30 42 50 3.00E-3 6.25E-3 8.00E-3 6.22E-3 6.44E-3 6.76E-3 1.35E-4 0.0 0.0 0.0 36367dft:excf 30 42 50 9.00E-3 1.17E-2 1.40E-2 1.27E-2 1.30E-2 1.35E-2 2.70E-4 0.0 0.0 0.0 36368dft:diag 6 6 6 0.0 0.0 0.0 2.91E-4 2.91E-4 2.92E-4 4.87E-5 0.0 0.0 0.0 36369dft:vcoul 5 5 5 0.0 0.0 0.0 3.46E-5 3.64E-5 3.77E-5 7.53E-6 0.0 0.0 0.0 36370dft:bld12 5 5 5 1.00E-3 1.50E-3 2.00E-3 5.00E-4 5.01E-4 5.02E-4 1.00E-4 0.0 0.0 0.0 36371dft:diis 5 5 5 2.00E-3 2.25E-3 3.00E-3 1.70E-3 1.70E-3 1.71E-3 3.41E-4 0.0 0.0 0.0 36372dft:fockb 5 5 5 5.30E-2 5.45E-2 5.60E-2 5.80E-2 5.80E-2 5.80E-2 1.16E-2 0.0 0.0 0.0 36373dft:dgemm 41 41 41 2.00E-3 2.50E-3 3.00E-3 1.01E-3 1.06E-3 1.08E-3 2.63E-5 0.0 0.0 0.0 36374dft:scfen 1 1 1 1.00E-3 2.25E-3 3.00E-3 2.55E-3 2.56E-3 2.57E-3 2.57E-3 0.0 0.0 0.0 36375dft:scf 1 1 1 7.90E-2 8.22E-2 8.60E-2 8.93E-2 8.93E-2 8.94E-2 8.94E-2 0.0 0.0 0.0 36376dft:total 1 1 1 8.60E-2 8.92E-2 9.30E-2 9.71E-2 9.71E-2 9.71E-2 9.71E-2 0.0 0.0 0.0 36377 36378 The average no. of pstat calls per process was 2.49D+02 36379 with a timing overhead of 1.24D-04s 36380 36381 36382 Task times cpu: 0.1s wall: 0.1s 36383 36384 36385 NWChem Input Module 36386 ------------------- 36387 36388 36389 36390 NWChem DFT Module 36391 ----------------- 36392 36393 36394 36395 36396 Summary of "ao basis" -> "ao basis" (cartesian) 36397 ------------------------------------------------------------------------------ 36398 Tag Description Shells Functions and Types 36399 ---------------- ------------------------------ ------ --------------------- 36400 Ne user specified 6 15 3s2p1d 36401 36402 36403 int_init: cando_txs set to always be F 36404 Caching 1-el integrals 36405 36406 General Information 36407 ------------------- 36408 SCF calculation type: DFT 36409 Wavefunction type: closed shell. 36410 No. of atoms : 1 36411 No. of electrons : 10 36412 Alpha electrons : 5 36413 Beta electrons : 5 36414 Charge : 0 36415 Spin multiplicity: 1 36416 Use of symmetry is: off; symmetry adaption is: off 36417 Maximum number of iterations: 30 36418 This is a Direct SCF calculation. 36419 AO basis - number of functions: 15 36420 number of shells: 6 36421 Convergence on energy requested: 1.00D-06 36422 Convergence on density requested: 1.00D-05 36423 Convergence on gradient requested: 5.00D-04 36424 36425 XC Information 36426 -------------- 36427 Slater Exchange Functional 1.000 local 36428 VWN V Correlation Functional 1.000 local 36429 36430 Range-Separation Parameters 36431 --------------------------- 36432 Alpha : 0.25 36433 Beta : 0.11 36434 Gamma : 0.49 36435 Short-Range HF : F 36436 36437 Grid Information 36438 ---------------- 36439 Grid used for XC integration: medium 36440 Radial quadrature: Mura-Knowles 36441 Angular quadrature: Lebedev. 36442 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 36443 --- ---------- --------- --------- --------- 36444 Ne 0.50 49 3.0 434 36445 Grid pruning is: on 36446 Number of quadrature shells: 49 36447 Spatial weights used: Erf1 36448 36449 Convergence Information 36450 ----------------------- 36451 Convergence aids based upon iterative change in 36452 total energy or number of iterations. 36453 Levelshifting, if invoked, occurs when the 36454 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 36455 DIIS, if invoked, will attempt to extrapolate 36456 using up to (NFOCK): 10 stored Fock matrices. 36457 36458 Damping( 0%) Levelshifting(0.5) DIIS 36459 --------------- ------------------- --------------- 36460 dE on: start ASAP start 36461 dE off: 2 iters 30 iters 30 iters 36462 36463 36464 Screening Tolerance Information 36465 ------------------------------- 36466 Density screening/tol_rho: 1.00D-10 36467 AO Gaussian exp screening on grid/accAOfunc: 14 36468 CD Gaussian exp screening on grid/accCDfunc: 20 36469 XC Gaussian exp screening on grid/accXCfunc: 20 36470 Schwarz screening/accCoul: 1.00D-08 36471 36472 ================================== 36473 === Current Density Functional === 36474 ================================== 36475 36476 1.00000000 Hartree-Fock Exchange 36477 1.00000000 CAM-S12h (M Swart, Chem.Phys.Lett. 580, 166 (2013) doi:10.1016/j.cplett.2013.06.045) 36478 GRIMME D3 Correction type 36479 1.00000000 C6 coefficient 36480 0.37999939 C8 coefficient 36481 1.08034183 Cr,6 coefficient 36482 1.00000000 Cr,8 coefficient 36483 14.00000000 Alpha damping parameter 36484 36485 Range-Separation Parameters 36486 --------------------------- 36487 Alpha : 0.25 36488 Beta : 0.11 36489 Gamma : 0.49 36490 Short-Range HF : F 36491 36492 Superposition of Atomic Density Guess 36493 ------------------------------------- 36494 36495 Sum of atomic energies: -128.50462544 36496 36497 Non-variational initial energy 36498 ------------------------------ 36499 36500 Total energy = -128.504625 36501 1-e energy = -182.542959 36502 2-e energy = 54.038334 36503 HOMO = -0.852610 36504 LUMO = 1.078259 36505 36506 Time after variat. SCF: 13.3 36507 Time prior to 1st pass: 13.3 36508 36509 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-trunk-multivar/QA/scratchdir/nwxc_dat.gridpts.0 36510 Record size in doubles = 12289 No. of grid_pts per rec = 3070 36511 Max. records in memory = 3 Max. recs in file = 253312716 36512 36513 36514 Memory utilization after 1st SCF pass: 36515 Heap Space remaining (MW): 13.07 13069846 36516 Stack Space remaining (MW): 13.11 13107024 36517 36518 convergence iter energy DeltaE RMS-Dens Diis-err time 36519 ---------------- ----- ----------------- --------- --------- --------- ------ 36520 d= 0,ls=0.0,diis 1 -128.9180062143 -1.29D+02 4.45D-03 2.92D-02 13.3 36521 d= 0,ls=0.0,diis 2 -128.9183226226 -3.16D-04 2.35D-03 3.56D-03 13.3 36522 d= 0,ls=0.0,diis 3 -128.9184796488 -1.57D-04 9.11D-04 1.30D-03 13.4 36523 d= 0,ls=0.0,diis 4 -128.9185730487 -9.34D-05 5.23D-06 4.43D-08 13.4 36524 d= 0,ls=0.0,diis 5 -128.9185730518 -3.10D-09 7.85D-08 9.76D-12 13.4 36525 36526 36527 Total DFT energy = -128.918573051756 36528 One electron energy = -182.410206932920 36529 Coulomb energy = 65.947561235324 36530 Exchange-Corr. energy = -12.455927354160 36531 Nuclear repulsion energy = 0.000000000000 36532 36533 Numeric. integr. density = 9.999999377200 36534 36535 Total iterative time = 0.1s 36536 36537 36538 36539 DFT Final Molecular Orbital Analysis 36540 ------------------------------------ 36541 36542 Vector 1 Occ=2.000000D+00 E=-3.109816D+01 36543 MO Center= -5.4D-19, -3.9D-18, -3.9D-19, r^2= 9.5D-03 36544 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36545 ----- ------------ --------------- ----- ------------ --------------- 36546 1 0.999702 1 Ne s 36547 36548 Vector 2 Occ=2.000000D+00 E=-1.523528D+00 36549 MO Center= -5.2D-18, 7.5D-17, 1.7D-18, r^2= 2.7D-01 36550 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36551 ----- ------------ --------------- ----- ------------ --------------- 36552 2 0.573146 1 Ne s 3 0.512891 1 Ne s 36553 1 -0.258964 1 Ne s 36554 36555 Vector 3 Occ=2.000000D+00 E=-6.093274D-01 36556 MO Center= 2.5D-17, 1.7D-17, -3.4D-17, r^2= 3.5D-01 36557 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36558 ----- ------------ --------------- ----- ------------ --------------- 36559 4 0.591923 1 Ne px 6 -0.534938 1 Ne pz 36560 7 0.243931 1 Ne px 9 -0.220447 1 Ne pz 36561 36562 Vector 4 Occ=2.000000D+00 E=-6.093274D-01 36563 MO Center= -3.7D-17, -9.5D-17, -4.0D-17, r^2= 3.5D-01 36564 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36565 ----- ------------ --------------- ----- ------------ --------------- 36566 5 0.635826 1 Ne py 6 0.412171 1 Ne pz 36567 4 0.268016 1 Ne px 8 0.262023 1 Ne py 36568 9 0.169855 1 Ne pz 36569 36570 Vector 5 Occ=2.000000D+00 E=-6.093274D-01 36571 MO Center= -4.8D-17, -3.7D-17, 3.9D-18, r^2= 3.5D-01 36572 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36573 ----- ------------ --------------- ----- ------------ --------------- 36574 5 -0.481931 1 Ne py 4 0.473061 1 Ne px 36575 6 0.435831 1 Ne pz 8 -0.198603 1 Ne py 36576 7 0.194948 1 Ne px 9 0.179605 1 Ne pz 36577 36578 Vector 6 Occ=0.000000D+00 E= 8.686588D-01 36579 MO Center= -1.0D-16, 7.2D-16, -3.1D-17, r^2= 1.1D+00 36580 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36581 ----- ------------ --------------- ----- ------------ --------------- 36582 8 1.068843 1 Ne py 5 -0.782872 1 Ne py 36583 36584 Vector 7 Occ=0.000000D+00 E= 8.686588D-01 36585 MO Center= 5.9D-16, 5.3D-17, 5.9D-17, r^2= 1.1D+00 36586 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36587 ----- ------------ --------------- ----- ------------ --------------- 36588 7 1.066489 1 Ne px 4 -0.781147 1 Ne px 36589 36590 Vector 8 Occ=0.000000D+00 E= 8.686588D-01 36591 MO Center= 4.7D-17, -1.4D-17, -2.0D-16, r^2= 1.1D+00 36592 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36593 ----- ------------ --------------- ----- ------------ --------------- 36594 9 1.067069 1 Ne pz 6 -0.781572 1 Ne pz 36595 36596 Vector 9 Occ=0.000000D+00 E= 1.129118D+00 36597 MO Center= -5.0D-16, -7.2D-16, 3.2D-16, r^2= 9.3D-01 36598 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36599 ----- ------------ --------------- ----- ------------ --------------- 36600 3 2.637176 1 Ne s 2 -1.474450 1 Ne s 36601 10 -0.553487 1 Ne dxx 13 -0.553487 1 Ne dyy 36602 15 -0.553487 1 Ne dzz 36603 36604 Vector 10 Occ=0.000000D+00 E= 2.720296D+00 36605 MO Center= 2.7D-17, -3.1D-16, 1.1D-16, r^2= 4.1D-01 36606 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36607 ----- ------------ --------------- ----- ------------ --------------- 36608 13 0.872188 1 Ne dyy 14 -0.689597 1 Ne dyz 36609 10 -0.652128 1 Ne dxx 11 -0.234979 1 Ne dxy 36610 15 -0.220061 1 Ne dzz 36611 36612 Vector 11 Occ=0.000000D+00 E= 2.720296D+00 36613 MO Center= -8.7D-17, 7.6D-18, -8.3D-17, r^2= 4.1D-01 36614 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36615 ----- ------------ --------------- ----- ------------ --------------- 36616 14 1.528491 1 Ne dyz 10 -0.420474 1 Ne dxx 36617 13 0.341152 1 Ne dyy 11 0.239625 1 Ne dxy 36618 36619 Vector 12 Occ=0.000000D+00 E= 2.720296D+00 36620 MO Center= 1.3D-17, 2.9D-17, 3.0D-17, r^2= 4.1D-01 36621 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36622 ----- ------------ --------------- ----- ------------ --------------- 36623 15 0.964758 1 Ne dzz 10 -0.617605 1 Ne dxx 36624 13 -0.347153 1 Ne dyy 14 -0.276684 1 Ne dyz 36625 12 0.205184 1 Ne dxz 36626 36627 Vector 13 Occ=0.000000D+00 E= 2.720296D+00 36628 MO Center= -7.6D-19, 6.2D-17, -5.6D-17, r^2= 4.1D-01 36629 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36630 ----- ------------ --------------- ----- ------------ --------------- 36631 11 1.336131 1 Ne dxy 12 -1.051650 1 Ne dxz 36632 14 -0.241271 1 Ne dyz 36633 36634 Vector 14 Occ=0.000000D+00 E= 2.720296D+00 36635 MO Center= 1.1D-17, 4.5D-18, -2.2D-17, r^2= 4.1D-01 36636 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36637 ----- ------------ --------------- ----- ------------ --------------- 36638 12 1.358000 1 Ne dxz 11 1.042206 1 Ne dxy 36639 14 -0.231100 1 Ne dyz 36640 36641 Vector 15 Occ=0.000000D+00 E= 4.919086D+00 36642 MO Center= -1.9D-17, 1.4D-17, 2.6D-17, r^2= 5.5D-01 36643 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 36644 ----- ------------ --------------- ----- ------------ --------------- 36645 3 2.637779 1 Ne s 10 -1.413582 1 Ne dxx 36646 13 -1.413582 1 Ne dyy 15 -1.413582 1 Ne dzz 36647 1 -0.438905 1 Ne s 2 0.400375 1 Ne s 36648 36649 ----------------------- 36650 Performance information 36651 ----------------------- 36652 36653 Timer overhead = 4.00D-07 seconds/call 36654 36655 Nr. of calls CPU time (s) Wall time (s) GFlops 36656 --------------- ------------------- ------------------------------ ------------------- 36657Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum 36658dft: 1-e 5 5 5 0.0 0.0 0.0 2.21E-4 2.22E-4 2.23E-4 4.46E-5 0.0 0.0 0.0 36659dft: gues 1 1 1 1.80E-2 1.82E-2 1.90E-2 1.84E-2 1.84E-2 1.84E-2 1.84E-2 0.0 0.0 0.0 36660dft: xc 5 5 5 5.10E-2 5.35E-2 5.50E-2 5.66E-2 5.66E-2 5.66E-2 1.13E-2 0.0 0.0 0.0 36661dft:xcrho 30 42 50 5.00E-3 6.00E-3 7.00E-3 4.93E-3 5.05E-3 5.25E-3 1.05E-4 0.0 0.0 0.0 36662dft:tabcd 30 42 50 4.00E-3 6.00E-3 9.00E-3 6.29E-3 6.39E-3 6.64E-3 1.33E-4 0.0 0.0 0.0 36663dft:ebf 30 42 50 4.00E-3 5.00E-3 6.00E-3 6.07E-3 6.38E-3 6.78E-3 1.36E-4 0.0 0.0 0.0 36664dft:excf 30 42 50 1.00E-2 1.15E-2 1.30E-2 1.25E-2 1.28E-2 1.33E-2 2.67E-4 0.0 0.0 0.0 36665dft:diag 6 6 6 0.0 0.0 0.0 2.90E-4 2.90E-4 2.92E-4 4.86E-5 0.0 0.0 0.0 36666dft: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 36667dft:bld12 5 5 5 1.00E-3 1.00E-3 1.00E-3 4.78E-4 4.78E-4 4.79E-4 9.58E-5 0.0 0.0 0.0 36668dft:diis 5 5 5 2.00E-3 2.00E-3 2.00E-3 1.69E-3 1.69E-3 1.69E-3 3.38E-4 0.0 0.0 0.0 36669dft:fockb 5 5 5 5.10E-2 5.35E-2 5.50E-2 5.70E-2 5.70E-2 5.70E-2 1.14E-2 0.0 0.0 0.0 36670dft:dgemm 41 41 41 0.0 5.00E-4 1.00E-3 9.99E-4 1.03E-3 1.05E-3 2.56E-5 0.0 0.0 0.0 36671dft:scfen 1 1 1 9.99E-4 1.50E-3 2.00E-3 2.47E-3 2.48E-3 2.50E-3 2.50E-3 0.0 0.0 0.0 36672dft:scf 1 1 1 8.10E-2 8.30E-2 8.50E-2 8.82E-2 8.82E-2 8.82E-2 8.82E-2 0.0 0.0 0.0 36673dft:total 1 1 1 8.70E-2 8.92E-2 9.20E-2 9.59E-2 9.59E-2 9.59E-2 9.59E-2 0.0 0.0 0.0 36674 36675 The average no. of pstat calls per process was 2.49D+02 36676 with a timing overhead of 9.96D-05s 36677 36678 36679 Task times cpu: 0.1s wall: 0.1s 36680 36681 36682 NWChem Input Module 36683 ------------------- 36684 36685 36686 Summary of allocated global arrays 36687----------------------------------- 36688 No active global arrays 36689 36690 36691 36692 GA Statistics for process 0 36693 ------------------------------ 36694 36695 create destroy get put acc scatter gather read&inc 36696calls: 1.31e+04 1.31e+04 5.21e+04 2.55e+04 1.27e+04 0 0 5647 36697number of processes/call 1.09e+00 1.09e+00 1.26e+00 0.00e+00 0.00e+00 36698bytes total: 5.12e+07 1.76e+07 2.28e+07 0.00e+00 0.00e+00 4.52e+04 36699bytes remote: 2.09e+06 1.08e+06 1.47e+06 0.00e+00 0.00e+00 0.00e+00 36700Max memory consumed for GA by this process: 67080 bytes 36701 36702MA_summarize_allocated_blocks: starting scan ... 36703MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 36704MA usage statistics: 36705 36706 allocation statistics: 36707 heap stack 36708 ---- ----- 36709 current number of blocks 0 0 36710 maximum number of blocks 23 52 36711 current total bytes 0 0 36712 maximum total bytes 1354256 22509960 36713 maximum total K-bytes 1355 22510 36714 maximum total M-bytes 2 23 36715 36716 36717 CITATION 36718 -------- 36719 Please cite the following reference when publishing 36720 results obtained with NWChem: 36721 36722 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 36723 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 36724 E. Apra, T.L. Windus, W.A. de Jong 36725 "NWChem: a comprehensive and scalable open-source 36726 solution for large scale molecular simulations" 36727 Comput. Phys. Commun. 181, 1477 (2010) 36728 doi:10.1016/j.cpc.2010.04.018 36729 36730 AUTHORS 36731 ------- 36732 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 36733 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 36734 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, 36735 S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, 36736 F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, 36737 A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, 36738 P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, 36739 D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, 36740 A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, 36741 A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, 36742 H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, 36743 K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, 36744 H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, 36745 A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, 36746 R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, 36747 K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, 36748 A. T. Wong, Z. Zhang. 36749 36750 Total times cpu: 13.4s wall: 15.9s 36751