1All connections between all procs tested: SUCCESS 2 argument 1 = nwxc_tddft_1ne.nw 3 4 5 6============================== echo of input deck ============================== 7# $Id: nwxc_nwdft_1ne.nw 25133 2014-01-15 18:52:15Z d3y133 $ 8echo 9start nwxc_dat 10 11geometry 12 symmetry d2h 13 bq 0. 0. 10.0 charge +0.01 14 bq 0. 0. -10.0 charge +0.01 15 bq 0. 10. 0.0 charge -0.01 16 bq 0. -10. 0.0 charge -0.01 17 Ne 0.0 0.0 0.0 18end 19 20# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer, 21# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079. 22basis 23Ne S 24 7883.8261000 0.0020375 25 1184.4055000 0.0155468 26 269.6730900 0.0759638 27 75.9416520 0.2511027 28 24.3210950 0.4804765 29 8.1832559 0.3251142 30Ne S 31 17.4495240 -0.0790100 32 1.5516316 0.5676274 33Ne S 34 0.4476985 1.0000000 35Ne P 36 52.9038080 0.0187911 37 12.1233610 0.1157605 38 3.5859225 0.3342627 39 1.0921634 0.4778038 40Ne P 41 0.2994419 1.0000000 42Ne D 43 1.2000000 1.0000000 44end 45 46tddft 47 cis 48 nroots 1 49end 50 51# LDA exchange 52 53set "dft:weight derivatives" T 54dft 55 vectors input atomic 56 xc slater 57end 58task tddft energy 59 60# GGA exchange 61 62dft 63 vectors input atomic 64 xc becke88 65end 66task tddft energy 67 68dft 69 vectors input atomic 70 xc xbecke97 71end 72task tddft energy 73 74dft 75 vectors input atomic 76 xc xbecke97-1 77end 78task tddft energy 79 80#dft 81# vectors input atomic 82# xc xbecke97-2 83#end 84#task tddft energy 85 86#dft 87# vectors input atomic 88# xc xbecke97-3 89#end 90#task tddft energy 91 92#dft 93# vectors input atomic 94# xc xbecke97-d 95#end 96#task tddft energy 97 98#dft 99# vectors input atomic 100# xc xbecke97gga1 101#end 102#task tddft energy 103 104#dft 105# vectors input atomic 106# xc xbecke98 107#end 108#task tddft energy 109 110dft 111 vectors input atomic 112 xc mpw91 113end 114task tddft energy 115 116#dft 117# vectors input atomic 118# xc optx 119#end 120#task tddft energy 121 122dft 123 vectors input atomic 124 xc xperdew91 125end 126task tddft energy 127 128#dft 129# vectors input atomic 130# xc xpw6b95 131#end 132#task tddft energy 133 134#dft 135# vectors input atomic 136# xc xpwb6k 137#end 138#task tddft energy 139 140dft 141 direct 142 vectors input atomic 143 xc xbnl07 hfexch 1.00 144 cam 0.5 cam_alpha 0.0 cam_beta 1.0 145end 146task tddft energy 147 148dft 149 direct 150 vectors input atomic 151 xc xcamb88 hfexch 1.00 152 cam 0.33 cam_alpha 0.19 cam_beta 0.46 153end 154task tddft energy 155 156dft 157 direct 158 vectors input atomic 159 xc xcamlsd hfexch 1.00 160 cam 0.3 cam_alpha 0.5 cam_beta 0.5 161end 162task tddft energy 163 164set dft:cam_exch F 165set dft:direct F 166unset int:cando_txs 167 168#dft 169# vectors input atomic 170# xc xft97 171#end 172#task tddft energy 173 174dft 175 vectors input atomic 176 xc gill96 177end 178task tddft energy 179 180dft 181 vectors input atomic 182 xc xpbe96 183end 184task tddft energy 185 186#dft 187# vectors input atomic 188# xc xsogga 189#end 190#task tddft energy 191 192#dft 193# vectors input atomic 194# xc xsogga11 195#end 196#task tddft energy 197 198#dft 199# vectors input atomic 200# xc xsogga11-x 201#end 202#task tddft energy 203 204dft 205 vectors input atomic 206 xc revpbe 207end 208task tddft energy 209 210dft 211 vectors input atomic 212 xc rpbe 213end 214task tddft energy 215 216#dft 217# vectors input atomic 218# xc xpkzb99 219#end 220#task tddft energy 221 222#dft 223# vectors input atomic 224# xc xtpss03 225#end 226#task tddft energy 227 228#dft 229# vectors input atomic 230# xc xm05 231#end 232#task tddft energy 233 234#dft 235# vectors input atomic 236# xc xm05-2x 237#end 238#task tddft energy 239 240#dft 241# vectors input atomic 242# xc xm06 243#end 244#task tddft energy 245 246#dft 247# vectors input atomic 248# xc xm06-l 249#end 250#task tddft energy 251 252#dft 253# vectors input atomic 254# xc xm06-2x 255#end 256#task tddft energy 257 258#dft 259# vectors input atomic 260# xc xm06-hf 261#end 262#task tddft energy 263 264#dft 265# vectors input atomic 266# xc xm08-hx 267#end 268#task tddft energy 269 270#dft 271# vectors input atomic 272# xc xm08-so 273#end 274#task tddft energy 275 276#dft 277# vectors input atomic 278# xc xm11-l 279#end 280#task tddft energy 281 282#dft 283# direct 284# vectors input atomic 285# xc xm11 hfexch 286# cam 0.25 cam_alpha 0.428 cam_beta 0.572 287#end 288#task tddft energy 289 290dft 291 direct 292 vectors input atomic 293 xc xwpbe 1.00 hfexch 1.00 294 cam 0.3 cam_alpha 0.00 cam_beta 1.00 295end 296task tddft energy 297 298set dft:cam_exch F 299set dft:direct F 300unset int:cando_txs 301 302# meta-GGA exchange 303 304#dft 305# vectors input atomic 306# xc xvs98 307#end 308#task tddft energy 309 310# Hartree-Fock exchange + VNW_X correlation 311 312dft 313 vectors input atomic 314 xc hfexch vwn_1 315end 316task tddft energy 317 318dft 319 vectors input atomic 320 xc hfexch vwn_1_rpa 321end 322task tddft energy 323 324dft 325 vectors input atomic 326 xc hfexch vwn_2 327end 328task tddft energy 329 330dft 331 vectors input atomic 332 xc hfexch vwn_3 333end 334task tddft energy 335 336dft 337 vectors input atomic 338 xc hfexch vwn_4 339end 340task tddft energy 341 342dft 343 vectors input atomic 344 xc hfexch vwn_5 345end 346task tddft energy 347 348# Hartree-Fock exchange + LDA(PW91) correlation 349 350dft 351 vectors input atomic 352 xc hfexch pw91lda 353end 354task tddft energy 355 356# Hartree-Fock exchange + GGA correlation 357 358dft 359 vectors input atomic 360 xc hfexch cbecke97 361end 362task tddft energy 363 364dft 365 vectors input atomic 366 xc hfexch cbecke97-1 367end 368task tddft energy 369 370#dft 371# vectors input atomic 372# xc hfexch cbecke97-2 373#end 374#task tddft energy 375 376#dft 377# vectors input atomic 378# xc hfexch cbecke97-3 379#end 380#task tddft energy 381 382#dft 383# vectors input atomic 384# xc hfexch cbecke97-d 385#end 386#task tddft energy 387 388#dft 389# vectors input atomic 390# xc hfexch cbecke97gga1 391#end 392#task tddft energy 393 394#dft 395# vectors input atomic 396# xc hfexch cbecke98 397#end 398#task tddft energy 399 400dft 401 vectors input atomic 402 xc hfexch lyp 403end 404task tddft energy 405 406dft 407 vectors input atomic 408 xc hfexch perdew81 409end 410task tddft energy 411 412dft 413 vectors input atomic 414 xc hfexch perdew86 415end 416task tddft energy 417 418dft 419 vectors input atomic 420 xc hfexch perdew91 421end 422task tddft energy 423 424#dft 425# vectors input atomic 426# xc hfexch op 427#end 428#task tddft energy 429 430#dft 431# odft 432# vectors input atomic 433# xc hfexch optc 434#end 435#task tddft energy 436 437#dft 438# vectors input atomic 439# xc hfexch cft97 440#end 441#task tddft energy 442 443dft 444 vectors input atomic 445 xc hfexch cpbe96 446end 447task tddft energy 448 449#dft 450# vectors input atomic 451# xc hfexch cpkzb99 452#end 453#task tddft energy 454 455#dft 456# vectors input atomic 457# xc hfexch csogga11 458#end 459#task tddft energy 460 461#dft 462# vectors input atomic 463# xc hfexch csogga11-x 464#end 465#task tddft energy 466 467#dft 468# vectors input atomic 469# xc hfexch ctpss03 470#end 471#task tddft energy 472 473#dft 474# vectors input atomic 475# xc hfexch cm05 476#end 477#task tddft energy 478 479#dft 480# vectors input atomic 481# xc hfexch cm05-2x 482#end 483#task tddft energy 484 485#dft 486# vectors input atomic 487# xc hfexch cm06 488#end 489#task tddft energy 490 491#dft 492# vectors input atomic 493# xc hfexch cm06-l 494#end 495#task tddft energy 496 497#dft 498# vectors input atomic 499# xc hfexch cm06-2x 500#end 501#task tddft energy 502 503#dft 504# vectors input atomic 505# xc hfexch cm06-hf 506#end 507#task tddft energy 508 509#dft 510# vectors input atomic 511# xc hfexch cm08-hx 512#end 513#task tddft energy 514 515#dft 516# vectors input atomic 517# xc hfexch cm08-so 518#end 519#task tddft energy 520 521#dft 522# vectors input atomic 523# xc hfexch cm11 524#end 525#task tddft energy 526 527#dft 528# vectors input atomic 529# xc hfexch cm11-l 530#end 531#task tddft energy 532 533# Hartree-Fock exchange + meta-GGA correlation 534 535#dft 536# vectors input atomic 537# xc hfexch bc95 538#end 539#task tddft energy 540 541#dft 542# vectors input atomic 543# xc hfexch cpw6b95 544#end 545#task tddft energy 546 547#dft 548# vectors input atomic 549# xc hfexch cpwb6k 550#end 551#task tddft energy 552 553#dft 554# vectors input atomic 555# xc hfexch cvs98 556#end 557#task tddft energy 558 559# GGA exchange + GGA correlation 560 561# GGA exchange-correlation 562 563dft 564 vectors input atomic 565 xc acm 566end 567task tddft energy 568 569#dft 570# vectors input atomic 571# xc b1b95 572#end 573#task tddft energy 574 575dft 576 vectors input atomic 577 xc b2plyp 578end 579task tddft energy 580 581dft 582 vectors input atomic 583 xc b3lyp 584end 585task tddft energy 586 587dft 588 vectors input atomic 589 xc b3p86 590end 591task tddft energy 592 593dft 594 vectors input atomic 595 xc b3pw91 596end 597task tddft energy 598 599dft 600 vectors input atomic 601 xc becke97 602end 603task tddft energy 604 605dft 606 vectors input atomic 607 xc becke97-1 608end 609task tddft energy 610 611dft 612 vectors input atomic 613 xc becke97-2 614end 615task tddft energy 616 617dft 618 vectors input atomic 619 xc becke97-3 620end 621task tddft energy 622 623dft 624 vectors input atomic 625 xc becke97-d 626end 627task tddft energy 628 629dft 630 vectors input atomic 631 xc becke97gga1 632end 633task tddft energy 634 635dft 636 vectors input atomic 637 xc becke98 638end 639task tddft energy 640 641#dft 642# vectors input atomic 643# xc bb1k 644#end 645#task tddft energy 646 647dft 648 vectors input atomic 649 xc beckehandh 650end 651task tddft energy 652 653dft 654 vectors input atomic 655 xc bhlyp 656end 657task tddft energy 658 659#dft 660# vectors input atomic 661# xc bop 662#end 663#task tddft energy 664 665dft 666 vectors input atomic 667 xc mpw1k 668end 669task tddft energy 670 671#dft 672# vectors input atomic 673# xc mpw1b95 674#end 675#task tddft energy 676 677#dft 678# vectors input atomic 679# xc mpwb1k 680#end 681#task tddft energy 682 683#dft 684# vectors input atomic 685# xc optx optc 686#end 687#task tddft energy 688 689dft 690 vectors input atomic 691 xc pbe96 692end 693task tddft energy 694 695dft 696 vectors input atomic 697 xc revpbe cpbe96 698end 699task tddft energy 700 701dft 702 vectors input atomic 703 xc rpbe cpbe96 704end 705task tddft energy 706 707#dft 708# vectors input atomic 709# xc pbeop 710#end 711#task tddft energy 712 713#dft 714# vectors input atomic 715# xc pw6b95 716#end 717#task tddft energy 718 719#dft 720# vectors input atomic 721# xc pwb6k 722#end 723#task tddft energy 724 725#dft 726# vectors input atomic 727# xc dldf 728#end 729#task tddft energy 730 731#dft 732# vectors input atomic 733# xc ft97 734#end 735#task tddft energy 736 737dft 738 vectors input atomic 739 xc hcth 740end 741task tddft energy 742 743dft 744 vectors input atomic 745 xc hcth120 746end 747task tddft energy 748 749dft 750 vectors input atomic 751 xc hcth147 752end 753task tddft energy 754 755dft 756 vectors input atomic 757 xc hcth407 758end 759task tddft energy 760 761dft 762 vectors input atomic 763 xc hcth407p 764end 765task tddft energy 766 767dft 768 vectors input atomic 769 xc hcthp14 770end 771task tddft energy 772 773#dft 774# vectors input atomic 775# xc xpkzb99 cpkzb99 776#end 777#task tddft energy 778 779#dft 780# vectors input atomic 781# xc xtpss03 ctpss03 782#end 783#task tddft energy 784 785#dft 786# vectors input atomic 787# xc xctpssh 788#end 789#task tddft energy 790 791dft 792 vectors input atomic 793 xc kt1 794end 795task tddft energy 796 797dft 798 vectors input atomic 799 xc kt2 800end 801task tddft energy 802 803#dft 804# vectors input atomic 805# xc m05 806#end 807#task tddft energy 808 809#dft 810# vectors input atomic 811# xc m05-2x 812#end 813#task tddft energy 814 815#dft 816# vectors input atomic 817# xc m06 818#end 819#task tddft energy 820 821#dft 822# vectors input atomic 823# xc m06-l 824#end 825#task tddft energy 826 827#dft 828# vectors input atomic 829# xc m06-2x 830#end 831#task tddft energy 832 833#dft 834# vectors input atomic 835# xc m06-hf 836#end 837#task tddft energy 838 839#dft 840# vectors input atomic 841# xc m08-hx 842#end 843#task tddft energy 844 845#dft 846# vectors input atomic 847# xc m08-so 848#end 849#task tddft energy 850 851#dft 852# vectors input atomic 853# xc m11-l 854#end 855#task tddft energy 856 857#dft 858# direct 859# vectors input atomic 860# xc m11 861#end 862#task tddft energy 863 864set dft:cam_exch F 865set dft:direct F 866unset int:cando_txs 867 868dft 869 vectors input atomic 870 xc s12g 871end 872task tddft energy 873 874dft 875 vectors input atomic 876 xc s12h 877end 878task tddft energy 879 880#dft 881# vectors input atomic 882# xc sogga 883#end 884#task tddft energy 885 886#dft 887# vectors input atomic 888# xc sogga11 889#end 890#task tddft energy 891 892#dft 893# vectors input atomic 894# xc sogga11-x 895#end 896#task tddft energy 897 898dft 899 vectors input atomic 900 xc ssb-d 901end 902task tddft energy 903 904dft 905 direct 906 vectors input atomic 907 xc hse03 908end 909task tddft energy 910 911dft 912 direct 913 vectors input atomic 914 xc cam-s12g 915end 916task tddft energy 917 918dft 919 direct 920 vectors input atomic 921 xc cam-s12h 922end 923task tddft energy 924 925set dft:cam_exch F 926set dft:direct F 927unset int:cando_txs 928================================================================================ 929 930 931 932 933 934 935 Northwest Computational Chemistry Package (NWChem) 6.3 936 ------------------------------------------------------ 937 938 939 Environmental Molecular Sciences Laboratory 940 Pacific Northwest National Laboratory 941 Richland, WA 99352 942 943 Copyright (c) 1994-2013 944 Pacific Northwest National Laboratory 945 Battelle Memorial Institute 946 947 NWChem is an open-source computational chemistry package 948 distributed under the terms of the 949 Educational Community License (ECL) 2.0 950 A copy of the license is included with this distribution 951 in the LICENSE.TXT file 952 953 ACKNOWLEDGMENT 954 -------------- 955 956 This software and its documentation were developed at the 957 EMSL at Pacific Northwest National Laboratory, a multiprogram 958 national laboratory, operated for the U.S. Department of Energy 959 by Battelle under Contract Number DE-AC05-76RL01830. Support 960 for this work was provided by the Department of Energy Office 961 of Biological and Environmental Research, Office of Basic 962 Energy Sciences, and the Office of Advanced Scientific Computing. 963 964 965 Job information 966 --------------- 967 968 hostname = arcen 969 program = /home/d3y133/nwchem-dev/nwchem-ref/QA/../bin/LINUX64/nwchem 970 date = Wed Mar 26 10:21:31 2014 971 972 compiled = Tue_Mar_25_18:03:27_2014 973 source = /home/d3y133/nwchem-dev/nwchem-ref 974 nwchem branch = Development 975 nwchem revision = 25114 976 ga revision = 10388 977 input = nwxc_tddft_1ne.nw 978 prefix = nwxc_dat. 979 data base = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.db 980 status = startup 981 nproc = 1 982 time left = -1s 983 984 985 986 Memory information 987 ------------------ 988 989 heap = 13107201 doubles = 100.0 Mbytes 990 stack = 13107201 doubles = 100.0 Mbytes 991 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 992 total = 52428802 doubles = 400.0 Mbytes 993 verify = yes 994 hardfail = no 995 996 997 Directory information 998 --------------------- 999 1000 0 permanent = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir 1001 0 scratch = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir 1002 1003 1004 1005 1006 NWChem Input Module 1007 ------------------- 1008 1009 1010 1011 Scaling coordinates for geometry "geometry" by 1.889725989 1012 (inverse scale = 0.529177249) 1013 1014 Turning off AUTOSYM since 1015 SYMMETRY directive was detected! 1016 1017 1018 ------ 1019 auto-z 1020 ------ 1021 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 1022 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 1023 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 1024 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 1025 5 autoz failed with cvr_scaling = 1.6 changing to 1.7 1026 1027 AUTOZ failed to generate good internal coordinates. 1028 Cartesian coordinates will be used in optimizations. 1029 1030 1031 1032 Geometry "geometry" -> "" 1033 ------------------------- 1034 1035 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1036 1037 No. Tag Charge X Y Z 1038 ---- ---------------- ---------- -------------- -------------- -------------- 1039 1 bq 0.0100 0.00000000 0.00000000 10.00000000 1040 2 bq 0.0100 0.00000000 0.00000000 -10.00000000 1041 3 bq -0.0100 0.00000000 10.00000000 0.00000000 1042 4 bq -0.0100 0.00000000 -10.00000000 0.00000000 1043 5 Ne 10.0000 0.00000000 0.00000000 0.00000000 1044 1045 Atomic Mass 1046 ----------- 1047 1048 Ne 19.992440 1049 1050 1051 Effective nuclear repulsion energy (a.u.) 0.0000000000 1052 1053 Nuclear Dipole moment (a.u.) 1054 ---------------------------- 1055 X Y Z 1056 ---------------- ---------------- ---------------- 1057 0.0000000000 0.0000000000 0.0000000000 1058 1059 Symmetry information 1060 -------------------- 1061 1062 Group name D2h 1063 Group number 26 1064 Group order 8 1065 No. of unique centers 3 1066 1067 Symmetry unique atoms 1068 1069 1 3 5 1070 1071 1072 XYZ format geometry 1073 ------------------- 1074 5 1075 geometry 1076 bq 0.00000000 0.00000000 10.00000000 1077 bq 0.00000000 0.00000000 -10.00000000 1078 bq 0.00000000 10.00000000 0.00000000 1079 bq 0.00000000 -10.00000000 0.00000000 1080 Ne 0.00000000 0.00000000 0.00000000 1081 1082 library name resolved from: environment 1083 library file name is: </home/d3y133/nwchem-dev/nwchem-ref/QA/../src/basis/libraries/> 1084 1085 Basis "ao basis" -> "" (cartesian) 1086 ----- 1087 Ne (Neon) 1088 --------- 1089 Exponent Coefficients 1090 -------------- --------------------------------------------------------- 1091 1 S 7.88382610E+03 0.002038 1092 1 S 1.18440550E+03 0.015547 1093 1 S 2.69673090E+02 0.075964 1094 1 S 7.59416520E+01 0.251103 1095 1 S 2.43210950E+01 0.480477 1096 1 S 8.18325590E+00 0.325114 1097 1098 2 S 1.74495240E+01 -0.079010 1099 2 S 1.55163160E+00 0.567627 1100 1101 3 S 4.47698500E-01 1.000000 1102 1103 4 P 5.29038080E+01 0.018791 1104 4 P 1.21233610E+01 0.115761 1105 4 P 3.58592250E+00 0.334263 1106 4 P 1.09216340E+00 0.477804 1107 1108 5 P 2.99441900E-01 1.000000 1109 1110 6 D 1.20000000E+00 1.000000 1111 1112 1113 1114 Summary of "ao basis" -> "" (cartesian) 1115 ------------------------------------------------------------------------------ 1116 Tag Description Shells Functions and Types 1117 ---------------- ------------------------------ ------ --------------------- 1118 Ne user specified 6 15 3s2p1d 1119 1120 1121 1122 NWChem DFT Module 1123 ----------------- 1124 1125 1126 1127 1128 Summary of "ao basis" -> "ao basis" (cartesian) 1129 ------------------------------------------------------------------------------ 1130 Tag Description Shells Functions and Types 1131 ---------------- ------------------------------ ------ --------------------- 1132 Ne user specified 6 15 3s2p1d 1133 1134 1135 Symmetry analysis of basis 1136 -------------------------- 1137 1138 ag 6 1139 au 0 1140 b1g 1 1141 b1u 2 1142 b2g 1 1143 b2u 2 1144 b3g 1 1145 b3u 2 1146 1147 Caching 1-el integrals 1148 1149 General Information 1150 ------------------- 1151 SCF calculation type: DFT 1152 Wavefunction type: closed shell. 1153 No. of atoms : 5 1154 No. of electrons : 10 1155 Alpha electrons : 5 1156 Beta electrons : 5 1157 Charge : 0 1158 Spin multiplicity: 1 1159 Use of symmetry is: off; symmetry adaption is: on 1160 Maximum number of iterations: 30 1161 AO basis - number of functions: 15 1162 number of shells: 6 1163 Convergence on energy requested: 1.00D-06 1164 Convergence on density requested: 1.00D-05 1165 Convergence on gradient requested: 5.00D-04 1166 1167 XC Information 1168 -------------- 1169 Slater Exchange Functional 1.000 local 1170 1171 Grid Information 1172 ---------------- 1173 Grid used for XC integration: medium 1174 Radial quadrature: Mura-Knowles 1175 Angular quadrature: Lebedev. 1176 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1177 --- ---------- --------- --------- --------- 1178 bq 0.00 0 0.0 0 1179 Ne 0.50 49 3.0 434 1180 Grid pruning is: on 1181 Number of quadrature shells: 49 1182 Spatial weights used: Erf1 1183 1184 Convergence Information 1185 ----------------------- 1186 Convergence aids based upon iterative change in 1187 total energy or number of iterations. 1188 Levelshifting, if invoked, occurs when the 1189 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1190 DIIS, if invoked, will attempt to extrapolate 1191 using up to (NFOCK): 10 stored Fock matrices. 1192 1193 Damping( 0%) Levelshifting(0.5) DIIS 1194 --------------- ------------------- --------------- 1195 dE on: start ASAP start 1196 dE off: 2 iters 30 iters 30 iters 1197 1198 1199 Screening Tolerance Information 1200 ------------------------------- 1201 Density screening/tol_rho: 1.00D-10 1202 AO Gaussian exp screening on grid/accAOfunc: 14 1203 CD Gaussian exp screening on grid/accCDfunc: 20 1204 XC Gaussian exp screening on grid/accXCfunc: 20 1205 Schwarz screening/accCoul: 1.00D-08 1206 1207 1208 Superposition of Atomic Density Guess 1209 ------------------------------------- 1210 1211 Sum of atomic energies: -128.50462544 1212 1213 Non-variational initial energy 1214 ------------------------------ 1215 1216 Total energy = -128.504625 1217 1-e energy = -182.542959 1218 2-e energy = 54.038334 1219 HOMO = -0.852608 1220 LUMO = 1.078252 1221 1222 1223 Symmetry analysis of molecular orbitals - initial 1224 ------------------------------------------------- 1225 1226 Numbering of irreducible representations: 1227 1228 1 ag 2 au 3 b1g 4 b1u 5 b2g 1229 6 b2u 7 b3g 8 b3u 1230 1231 Orbital symmetries: 1232 1233 1 ag 2 ag 3 b1u 4 b3u 5 b2u 1234 6 b1u 7 b3u 8 b2u 9 ag 10 ag 1235 11 b2g 12 b3g 13 b1g 14 ag 15 ag 1236 1237 Time after variat. SCF: 0.1 1238 Time prior to 1st pass: 0.1 1239 1240 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 1241 1242 1243 Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 1244 Record size in doubles = 65536 No. of integs per rec = 43688 1245 Max. records in memory = 2 Max. records in file = ******** 1246 No. of bits per label = 8 No. of bits per value = 64 1247 1248 1249 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 1250 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1251 Max. records in memory = 9 Max. recs in file = ********* 1252 1253 1254 Memory utilization after 1st SCF pass: 1255 Heap Space remaining (MW): 12.86 12864077 1256 Stack Space remaining (MW): 13.11 13106992 1257 1258 convergence iter energy DeltaE RMS-Dens Diis-err time 1259 ---------------- ----- ----------------- --------- --------- --------- ------ 1260 d= 0,ls=0.0,diis 1 -127.4544920845 -1.27D+02 1.43D-02 3.05D-01 0.1 1261 d= 0,ls=0.0,diis 2 -127.4540880406 4.04D-04 1.16D-02 8.17D-02 0.1 1262 d= 0,ls=0.0,diis 3 -127.4572914885 -3.20D-03 4.68D-03 3.47D-02 0.2 1263 d= 0,ls=0.0,diis 4 -127.4597877652 -2.50D-03 1.84D-05 7.86D-07 0.2 1264 d= 0,ls=0.0,diis 5 -127.4597878160 -5.08D-08 1.83D-06 5.84D-09 0.2 1265 1266 1267 Total DFT energy = -127.459787815995 1268 One electron energy = -182.070773671045 1269 Coulomb energy = 65.552509362751 1270 Exchange-Corr. energy = -10.941523507702 1271 Nuclear repulsion energy = 0.000000000000 1272 1273 Numeric. integr. density = 9.999999342628 1274 1275 Total iterative time = 0.1s 1276 1277 1278 1279 Occupations of the irreducible representations 1280 ---------------------------------------------- 1281 1282 irrep alpha beta 1283 -------- -------- -------- 1284 ag 2.0 2.0 1285 au 0.0 0.0 1286 b1g 0.0 0.0 1287 b1u 1.0 1.0 1288 b2g 0.0 0.0 1289 b2u 1.0 1.0 1290 b3g 0.0 0.0 1291 b3u 1.0 1.0 1292 1293 1294 DFT Final Molecular Orbital Analysis 1295 ------------------------------------ 1296 1297 Vector 1 Occ=2.000000D+00 E=-3.022863D+01 Symmetry=ag 1298 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.6D-03 1299 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1300 ----- ------------ --------------- ----- ------------ --------------- 1301 1 0.997609 5 Ne s 1302 1303 Vector 2 Occ=2.000000D+00 E=-1.253941D+00 Symmetry=ag 1304 MO Center= 7.5D-16, 4.1D-10, 7.0D-16, r^2= 2.8D-01 1305 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1306 ----- ------------ --------------- ----- ------------ --------------- 1307 2 0.556074 5 Ne s 3 0.536644 5 Ne s 1308 1 -0.260439 5 Ne s 1309 1310 Vector 3 Occ=2.000000D+00 E=-4.315208D-01 Symmetry=b1u 1311 MO Center= 1.9D-33, -1.8D-32, -7.4D-16, r^2= 3.6D-01 1312 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1313 ----- ------------ --------------- ----- ------------ --------------- 1314 6 0.798664 5 Ne pz 9 0.338115 5 Ne pz 1315 1316 Vector 4 Occ=2.000000D+00 E=-4.315185D-01 Symmetry=b3u 1317 MO Center= -8.1D-16, -6.7D-11, 9.9D-17, r^2= 3.6D-01 1318 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1319 ----- ------------ --------------- ----- ------------ --------------- 1320 4 0.798665 5 Ne px 7 0.338112 5 Ne px 1321 1322 Vector 5 Occ=2.000000D+00 E=-4.315161D-01 Symmetry=b2u 1323 MO Center= -4.8D-22, -4.3D-10, -1.0D-26, r^2= 3.6D-01 1324 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1325 ----- ------------ --------------- ----- ------------ --------------- 1326 5 0.798667 5 Ne py 8 0.338110 5 Ne py 1327 1328 Vector 6 Occ=0.000000D+00 E= 8.147111D-01 Symmetry=b1u 1329 MO Center= -2.4D-17, -2.7D-10, 2.2D-15, r^2= 1.1D+00 1330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1331 ----- ------------ --------------- ----- ------------ --------------- 1332 9 1.073485 5 Ne pz 6 -0.792986 5 Ne pz 1333 1334 Vector 7 Occ=0.000000D+00 E= 8.147183D-01 Symmetry=b3u 1335 MO Center= 2.0D-15, -2.7D-10, -9.0D-18, r^2= 1.1D+00 1336 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1337 ----- ------------ --------------- ----- ------------ --------------- 1338 7 1.073485 5 Ne px 4 -0.792985 5 Ne px 1339 1340 Vector 8 Occ=0.000000D+00 E= 8.147255D-01 Symmetry=b2u 1341 MO Center= 1.0D-21, 1.6D-11, -1.8D-21, r^2= 1.1D+00 1342 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1343 ----- ------------ --------------- ----- ------------ --------------- 1344 8 1.073486 5 Ne py 5 -0.792983 5 Ne py 1345 1346 Vector 9 Occ=0.000000D+00 E= 1.087708D+00 Symmetry=ag 1347 MO Center= -1.9D-15, 7.2D-26, -2.2D-15, r^2= 9.2D-01 1348 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1349 ----- ------------ --------------- ----- ------------ --------------- 1350 3 2.618567 5 Ne s 2 -1.482583 5 Ne s 1351 10 -0.546654 5 Ne dxx 13 -0.546655 5 Ne dyy 1352 15 -0.546653 5 Ne dzz 1353 1354 Vector 10 Occ=0.000000D+00 E= 2.650265D+00 Symmetry=ag 1355 MO Center= -4.7D-17, -1.2D-26, 1.4D-17, r^2= 4.1D-01 1356 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1357 ----- ------------ --------------- ----- ------------ --------------- 1358 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 1359 13 -0.258818 5 Ne dyy 1360 1361 Vector 11 Occ=0.000000D+00 E= 2.650266D+00 Symmetry=b2g 1362 MO Center= 2.4D-17, -2.0D-26, -9.0D-17, r^2= 4.1D-01 1363 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1364 ----- ------------ --------------- ----- ------------ --------------- 1365 12 1.732051 5 Ne dxz 1366 1367 Vector 12 Occ=0.000000D+00 E= 2.650268D+00 Symmetry=b3g 1368 MO Center= -8.5D-20, 2.7D-10, -2.6D-26, r^2= 4.1D-01 1369 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1370 ----- ------------ --------------- ----- ------------ --------------- 1371 14 1.732051 5 Ne dyz 1372 1373 Vector 13 Occ=0.000000D+00 E= 2.650269D+00 Symmetry=b1g 1374 MO Center= 1.7D-26, 3.4D-10, -1.0D-19, r^2= 4.1D-01 1375 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1376 ----- ------------ --------------- ----- ------------ --------------- 1377 11 1.732051 5 Ne dxy 1378 1379 Vector 14 Occ=0.000000D+00 E= 2.650270D+00 Symmetry=ag 1380 MO Center= -5.9D-17, -1.3D-25, -1.3D-17, r^2= 4.1D-01 1381 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1382 ----- ------------ --------------- ----- ------------ --------------- 1383 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx 1384 15 -0.258820 5 Ne dzz 1385 1386 Vector 15 Occ=0.000000D+00 E= 4.806081D+00 Symmetry=ag 1387 MO Center= 4.8D-17, -1.3D-26, 2.0D-17, r^2= 5.6D-01 1388 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1389 ----- ------------ --------------- ----- ------------ --------------- 1390 3 2.651570 5 Ne s 10 -1.416252 5 Ne dxx 1391 13 -1.416252 5 Ne dyy 15 -1.416251 5 Ne dzz 1392 1 -0.442698 5 Ne s 2 0.394288 5 Ne s 1393 1394 1395 center of mass 1396 -------------- 1397 x = 0.00000000 y = 0.00000000 z = 0.00000000 1398 1399 moments of inertia (a.u.) 1400 ------------------ 1401 0.000000000000 0.000000000000 0.000000000000 1402 0.000000000000 0.000000000000 0.000000000000 1403 0.000000000000 0.000000000000 0.000000000000 1404 1405 Multipole analysis of the density 1406 --------------------------------- 1407 1408 L x y z total alpha beta nuclear 1409 - - - - ----- ----- ---- ------- 1410 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 1411 1412 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1413 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1414 1 0 0 1 0.000000 0.000000 0.000000 0.000000 1415 1416 2 2 0 0 -3.253868 -1.626934 -1.626934 0.000000 1417 2 1 1 0 0.000000 0.000000 0.000000 0.000000 1418 2 1 0 1 0.000000 0.000000 0.000000 0.000000 1419 2 0 2 0 -3.253862 -1.626931 -1.626931 0.000000 1420 2 0 1 1 0.000000 0.000000 0.000000 0.000000 1421 2 0 0 2 -3.253874 -1.626937 -1.626937 0.000000 1422 1423 1424 Parallel integral file used 1 records with 0 large values 1425 1426 NWChem TDDFT Module 1427 ------------------- 1428 1429 1430 General Information 1431 ------------------- 1432 No. of orbitals : 30 1433 Alpha orbitals : 15 1434 Beta orbitals : 15 1435 Alpha frozen cores : 0 1436 Beta frozen cores : 0 1437 Alpha frozen virtuals : 0 1438 Beta frozen virtuals : 0 1439 Spin multiplicity : 1 1440 Number of AO functions : 15 1441 Use of symmetry is : off 1442 Symmetry adaption is : on 1443 Schwarz screening : 0.10D-07 1444 1445 XC Information 1446 -------------- 1447 Slater Exchange Functional 1.00 local 1448 1449 TDDFT Information 1450 ----------------- 1451 Calculation type : Tamm-Dancoff TDDFT 1452 Wavefunction type : Restricted singlets & triplets 1453 No. of electrons : 10 1454 Alpha electrons : 5 1455 Beta electrons : 5 1456 No. of roots : 1 1457 Max subspacesize : 4200 1458 Max iterations : 100 1459 Target root : 1 1460 Target symmetry : none 1461 Symmetry restriction : off 1462 Algorithm : Optimal 1463 Davidson threshold : 0.10D-03 1464 1465 Memory Information 1466 ------------------ 1467 Available GA space size is 26214175 doubles 1468 Available MA space size is 26213013 doubles 1469 Length of a trial vector is 50 1470 Algorithm : Incore multiple tensor contraction 1471 Estimated peak GA usage is 632525 doubles 1472 Estimated peak MA usage is 600 doubles 1473 1474 1 smallest eigenvalue differences (eV) 1475-------------------------------------------------------- 1476 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 1477-------------------------------------------------------- 1478 1 1 5 6 b3g -0.432 0.815 33.912 1479-------------------------------------------------------- 1480 1481 Entering Davidson iterations 1482 Restricted singlet excited states 1483 1484 Iter NTrls NConv DeltaV DeltaE Time 1485 ---- ------ ------ --------- --------- --------- 1486 1 1 0 0.18E-01 0.10+100 0.0 1487 2 2 0 0.11E-01 0.98E-02 0.0 1488 3 3 1 0.19E-04 0.43E-04 0.0 1489 ---- ------ ------ --------- --------- --------- 1490 Convergence criterion met 1491 1492 Ground state ag -127.459787815995 a.u. 1493 1494 ---------------------------------------------------------------------------- 1495 Root 1 singlet b3g 1.246236738 a.u. 33.9118 eV 1496 ---------------------------------------------------------------------------- 1497 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 1498 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 1499 Transition Moments YY 0.00000 YZ -0.00029 ZZ 0.00000 1500 Dipole Oscillator Strength 0.00000 1501 1502 Occ. 3 b1u --- Virt. 8 b2u -0.70676 1503 Occ. 5 b2u --- Virt. 6 b1u 0.70745 1504 1505 Target root = 1 1506 Target symmetry = none 1507 Ground state energy = -127.459787815995 1508 Excitation energy = 1.246236737721 1509 Excited state energy = -126.213551078275 1510 1511 1512 1 smallest eigenvalue differences (eV) 1513-------------------------------------------------------- 1514 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 1515-------------------------------------------------------- 1516 1 1 5 6 b3g -0.432 0.815 33.912 1517-------------------------------------------------------- 1518 1519 Entering Davidson iterations 1520 Restricted triplet excited states 1521 1522 Iter NTrls NConv DeltaV DeltaE Time 1523 ---- ------ ------ --------- --------- --------- 1524 1 1 0 0.25E-01 0.10+100 0.0 1525 2 2 0 0.49E-02 0.24E-01 0.0 1526 3 3 1 0.39E-04 0.78E-05 0.0 1527 ---- ------ ------ --------- --------- --------- 1528 Convergence criterion met 1529 1530 Ground state ag -127.459787815995 a.u. 1531 1532 ---------------------------------------------------------------------------- 1533 Root 1 triplet b3g 1.198583920 a.u. 32.6151 eV 1534 ---------------------------------------------------------------------------- 1535 Transition Moments Spin forbidden 1536 Oscillator Strength Spin forbidden 1537 1538 Occ. 3 b1u --- Virt. 8 b2u -0.70696 1539 Occ. 5 b2u --- Virt. 6 b1u -0.70724 1540 1541 Target root = 1 1542 Target symmetry = none 1543 Ground state energy = -127.459787815995 1544 Excitation energy = 1.198583919951 1545 Excited state energy = -126.261203896044 1546 1547 1548 Task times cpu: 0.5s wall: 0.5s 1549 1550 1551 NWChem Input Module 1552 ------------------- 1553 1554 1555 1556 NWChem DFT Module 1557 ----------------- 1558 1559 1560 1561 1562 Summary of "ao basis" -> "ao basis" (cartesian) 1563 ------------------------------------------------------------------------------ 1564 Tag Description Shells Functions and Types 1565 ---------------- ------------------------------ ------ --------------------- 1566 Ne user specified 6 15 3s2p1d 1567 1568 1569 Symmetry analysis of basis 1570 -------------------------- 1571 1572 ag 6 1573 au 0 1574 b1g 1 1575 b1u 2 1576 b2g 1 1577 b2u 2 1578 b3g 1 1579 b3u 2 1580 1581 Caching 1-el integrals 1582 1583 General Information 1584 ------------------- 1585 SCF calculation type: DFT 1586 Wavefunction type: closed shell. 1587 No. of atoms : 5 1588 No. of electrons : 10 1589 Alpha electrons : 5 1590 Beta electrons : 5 1591 Charge : 0 1592 Spin multiplicity: 1 1593 Use of symmetry is: off; symmetry adaption is: on 1594 Maximum number of iterations: 30 1595 AO basis - number of functions: 15 1596 number of shells: 6 1597 Convergence on energy requested: 1.00D-06 1598 Convergence on density requested: 1.00D-05 1599 Convergence on gradient requested: 5.00D-04 1600 1601 XC Information 1602 -------------- 1603 Becke 1988 Exchange Functional 1.000 1604 1605 Grid Information 1606 ---------------- 1607 Grid used for XC integration: medium 1608 Radial quadrature: Mura-Knowles 1609 Angular quadrature: Lebedev. 1610 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1611 --- ---------- --------- --------- --------- 1612 bq 0.00 0 0.0 0 1613 Ne 0.50 49 3.0 434 1614 Grid pruning is: on 1615 Number of quadrature shells: 49 1616 Spatial weights used: Erf1 1617 1618 Convergence Information 1619 ----------------------- 1620 Convergence aids based upon iterative change in 1621 total energy or number of iterations. 1622 Levelshifting, if invoked, occurs when the 1623 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1624 DIIS, if invoked, will attempt to extrapolate 1625 using up to (NFOCK): 10 stored Fock matrices. 1626 1627 Damping( 0%) Levelshifting(0.5) DIIS 1628 --------------- ------------------- --------------- 1629 dE on: start ASAP start 1630 dE off: 2 iters 30 iters 30 iters 1631 1632 1633 Screening Tolerance Information 1634 ------------------------------- 1635 Density screening/tol_rho: 1.00D-10 1636 AO Gaussian exp screening on grid/accAOfunc: 14 1637 CD Gaussian exp screening on grid/accCDfunc: 20 1638 XC Gaussian exp screening on grid/accXCfunc: 20 1639 Schwarz screening/accCoul: 1.00D-08 1640 1641 1642 Superposition of Atomic Density Guess 1643 ------------------------------------- 1644 1645 Sum of atomic energies: -128.50462544 1646 1647 Non-variational initial energy 1648 ------------------------------ 1649 1650 Total energy = -128.504625 1651 1-e energy = -182.542959 1652 2-e energy = 54.038334 1653 HOMO = -0.852608 1654 LUMO = 1.078252 1655 1656 1657 Symmetry analysis of molecular orbitals - initial 1658 ------------------------------------------------- 1659 1660 Numbering of irreducible representations: 1661 1662 1 ag 2 au 3 b1g 4 b1u 5 b2g 1663 6 b2u 7 b3g 8 b3u 1664 1665 Orbital symmetries: 1666 1667 1 ag 2 ag 3 b1u 4 b3u 5 b2u 1668 6 b1u 7 b3u 8 b2u 9 ag 10 ag 1669 11 b2g 12 b3g 13 b1g 14 ag 15 ag 1670 1671 Time after variat. SCF: 0.5 1672 Time prior to 1st pass: 0.5 1673 1674 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 1675 1676 1677 Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 1678 Record size in doubles = 65536 No. of integs per rec = 43688 1679 Max. records in memory = 2 Max. records in file = ******** 1680 No. of bits per label = 8 No. of bits per value = 64 1681 1682 1683 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 1684 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1685 Max. records in memory = 9 Max. recs in file = ********* 1686 1687 1688 Memory utilization after 1st SCF pass: 1689 Heap Space remaining (MW): 12.86 12864077 1690 Stack Space remaining (MW): 13.11 13106992 1691 1692 convergence iter energy DeltaE RMS-Dens Diis-err time 1693 ---------------- ----- ----------------- --------- --------- --------- ------ 1694 d= 0,ls=0.0,diis 1 -128.5544139808 -1.29D+02 1.02D-02 8.99D-02 0.6 1695 d= 0,ls=0.0,diis 2 -128.5545494993 -1.36D-04 6.60D-03 2.71D-02 0.7 1696 d= 0,ls=0.0,diis 3 -128.5557224955 -1.17D-03 2.55D-03 1.03D-02 0.7 1697 d= 0,ls=0.0,diis 4 -128.5564640000 -7.42D-04 7.10D-06 1.00D-07 0.7 1698 d= 0,ls=0.0,diis 5 -128.5564640068 -6.75D-09 3.24D-07 1.68D-10 0.8 1699 1700 1701 Total DFT energy = -128.556464006754 1702 One electron energy = -182.269022431329 1703 Coulomb energy = 65.783675024161 1704 Exchange-Corr. energy = -12.071116599585 1705 Nuclear repulsion energy = 0.000000000000 1706 1707 Numeric. integr. density = 9.999999357637 1708 1709 Total iterative time = 0.2s 1710 1711 1712 1713 Occupations of the irreducible representations 1714 ---------------------------------------------- 1715 1716 irrep alpha beta 1717 -------- -------- -------- 1718 ag 2.0 2.0 1719 au 0.0 0.0 1720 b1g 0.0 0.0 1721 b1u 1.0 1.0 1722 b2g 0.0 0.0 1723 b2u 1.0 1.0 1724 b3g 0.0 0.0 1725 b3u 1.0 1.0 1726 1727 1728 DFT Final Molecular Orbital Analysis 1729 ------------------------------------ 1730 1731 Vector 1 Occ=2.000000D+00 E=-3.049530D+01 Symmetry=ag 1732 MO Center= -1.2D-19, 1.5D-12, -1.7D-19, r^2= 9.5D-03 1733 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1734 ----- ------------ --------------- ----- ------------ --------------- 1735 1 0.999152 5 Ne s 1736 1737 Vector 2 Occ=2.000000D+00 E=-1.280574D+00 Symmetry=ag 1738 MO Center= 7.9D-17, 1.1D-09, -1.5D-17, r^2= 2.8D-01 1739 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1740 ----- ------------ --------------- ----- ------------ --------------- 1741 2 0.564402 5 Ne s 3 0.532798 5 Ne s 1742 1 -0.259925 5 Ne s 1743 1744 Vector 3 Occ=2.000000D+00 E=-4.433960D-01 Symmetry=b1u 1745 MO Center= -2.3D-34, 7.5D-33, 1.8D-17, r^2= 3.6D-01 1746 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1747 ----- ------------ --------------- ----- ------------ --------------- 1748 6 0.801558 5 Ne pz 9 0.334188 5 Ne pz 1749 1750 Vector 4 Occ=2.000000D+00 E=-4.433937D-01 Symmetry=b3u 1751 MO Center= -8.3D-17, -8.0D-10, -2.1D-17, r^2= 3.6D-01 1752 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1753 ----- ------------ --------------- ----- ------------ --------------- 1754 4 0.801559 5 Ne px 7 0.334185 5 Ne px 1755 1756 Vector 5 Occ=2.000000D+00 E=-4.433914D-01 Symmetry=b2u 1757 MO Center= 1.5D-20, -1.2D-09, -4.9D-25, r^2= 3.6D-01 1758 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1759 ----- ------------ --------------- ----- ------------ --------------- 1760 5 0.801561 5 Ne py 8 0.334183 5 Ne py 1761 1762 Vector 6 Occ=0.000000D+00 E= 8.072995D-01 Symmetry=b1u 1763 MO Center= -1.7D-33, -2.0D-33, -3.7D-18, r^2= 1.1D+00 1764 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1765 ----- ------------ --------------- ----- ------------ --------------- 1766 9 1.074714 5 Ne pz 6 -0.790061 5 Ne pz 1767 1768 Vector 7 Occ=0.000000D+00 E= 8.073067D-01 Symmetry=b3u 1769 MO Center= 9.9D-18, 7.1D-26, 1.7D-33, r^2= 1.1D+00 1770 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1771 ----- ------------ --------------- ----- ------------ --------------- 1772 7 1.074714 5 Ne px 4 -0.790059 5 Ne px 1773 1774 Vector 8 Occ=0.000000D+00 E= 8.073139D-01 Symmetry=b2u 1775 MO Center= -2.2D-26, 2.8D-11, 1.5D-26, r^2= 1.1D+00 1776 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1777 ----- ------------ --------------- ----- ------------ --------------- 1778 8 1.074715 5 Ne py 5 -0.790057 5 Ne py 1779 1780 Vector 9 Occ=0.000000D+00 E= 1.079482D+00 Symmetry=ag 1781 MO Center= -6.8D-18, 3.8D-25, -1.9D-34, r^2= 9.2D-01 1782 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1783 ----- ------------ --------------- ----- ------------ --------------- 1784 3 2.615515 5 Ne s 2 -1.480753 5 Ne s 1785 10 -0.543666 5 Ne dxx 13 -0.543667 5 Ne dyy 1786 15 -0.543664 5 Ne dzz 1787 1788 Vector 10 Occ=0.000000D+00 E= 2.641978D+00 Symmetry=ag 1789 MO Center= 1.6D-17, 6.1D-26, 1.7D-33, r^2= 4.1D-01 1790 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1791 ----- ------------ --------------- ----- ------------ --------------- 1792 15 0.965928 5 Ne dzz 10 -0.707102 5 Ne dxx 1793 13 -0.258823 5 Ne dyy 1794 1795 Vector 11 Occ=0.000000D+00 E= 2.641978D+00 Symmetry=b2g 1796 MO Center= 6.0D-28, -1.0D-27, 2.1D-17, r^2= 4.1D-01 1797 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1798 ----- ------------ --------------- ----- ------------ --------------- 1799 12 1.732051 5 Ne dxz 1800 1801 Vector 12 Occ=0.000000D+00 E= 2.641980D+00 Symmetry=b3g 1802 MO Center= -2.0D-33, -3.5D-40, 7.2D-30, r^2= 4.1D-01 1803 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1804 ----- ------------ --------------- ----- ------------ --------------- 1805 14 1.732051 5 Ne dyz 1806 1807 Vector 13 Occ=0.000000D+00 E= 2.641982D+00 Symmetry=b1g 1808 MO Center= 6.2D-25, 8.0D-10, 3.9D-20, r^2= 4.1D-01 1809 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1810 ----- ------------ --------------- ----- ------------ --------------- 1811 11 1.732051 5 Ne dxy 1812 1813 Vector 14 Occ=0.000000D+00 E= 2.641982D+00 Symmetry=ag 1814 MO Center= -1.6D-17, -5.2D-26, 6.9D-28, r^2= 4.1D-01 1815 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1816 ----- ------------ --------------- ----- ------------ --------------- 1817 13 0.965923 5 Ne dyy 10 -0.707112 5 Ne dxx 1818 15 -0.258815 5 Ne dzz 1819 1820 Vector 15 Occ=0.000000D+00 E= 4.777062D+00 Symmetry=ag 1821 MO Center= 2.2D-20, 6.7D-27, -2.8D-33, r^2= 5.6D-01 1822 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1823 ----- ------------ --------------- ----- ------------ --------------- 1824 3 2.655347 5 Ne s 10 -1.417399 5 Ne dxx 1825 13 -1.417399 5 Ne dyy 15 -1.417398 5 Ne dzz 1826 1 -0.439528 5 Ne s 2 0.389365 5 Ne s 1827 1828 1829 center of mass 1830 -------------- 1831 x = 0.00000000 y = 0.00000000 z = 0.00000000 1832 1833 moments of inertia (a.u.) 1834 ------------------ 1835 0.000000000000 0.000000000000 0.000000000000 1836 0.000000000000 0.000000000000 0.000000000000 1837 0.000000000000 0.000000000000 0.000000000000 1838 1839 Multipole analysis of the density 1840 --------------------------------- 1841 1842 L x y z total alpha beta nuclear 1843 - - - - ----- ----- ---- ------- 1844 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 1845 1846 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1847 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1848 1 0 0 1 0.000000 0.000000 0.000000 0.000000 1849 1850 2 2 0 0 -3.225383 -1.612692 -1.612692 0.000000 1851 2 1 1 0 0.000000 0.000000 0.000000 0.000000 1852 2 1 0 1 0.000000 0.000000 0.000000 0.000000 1853 2 0 2 0 -3.225378 -1.612689 -1.612689 0.000000 1854 2 0 1 1 0.000000 0.000000 0.000000 0.000000 1855 2 0 0 2 -3.225389 -1.612695 -1.612695 0.000000 1856 1857 1858 Parallel integral file used 1 records with 0 large values 1859 1860 NWChem TDDFT Module 1861 ------------------- 1862 1863 1864 General Information 1865 ------------------- 1866 No. of orbitals : 30 1867 Alpha orbitals : 15 1868 Beta orbitals : 15 1869 Alpha frozen cores : 0 1870 Beta frozen cores : 0 1871 Alpha frozen virtuals : 0 1872 Beta frozen virtuals : 0 1873 Spin multiplicity : 1 1874 Number of AO functions : 15 1875 Use of symmetry is : off 1876 Symmetry adaption is : on 1877 Schwarz screening : 0.10D-07 1878 1879 XC Information 1880 -------------- 1881 Becke 1988 Exchange Functional 1.00 1882 1883 TDDFT Information 1884 ----------------- 1885 Calculation type : Tamm-Dancoff TDDFT 1886 Wavefunction type : Restricted singlets & triplets 1887 No. of electrons : 10 1888 Alpha electrons : 5 1889 Beta electrons : 5 1890 No. of roots : 1 1891 Max subspacesize : 4200 1892 Max iterations : 100 1893 Target root : 1 1894 Target symmetry : none 1895 Symmetry restriction : off 1896 Algorithm : Optimal 1897 Davidson threshold : 0.10D-03 1898 1899 Memory Information 1900 ------------------ 1901 Available GA space size is 26214175 doubles 1902 Available MA space size is 26213013 doubles 1903 Length of a trial vector is 50 1904 Algorithm : Incore multiple tensor contraction 1905 Estimated peak GA usage is 632525 doubles 1906 Estimated peak MA usage is 600 doubles 1907 1908 1 smallest eigenvalue differences (eV) 1909-------------------------------------------------------- 1910 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 1911-------------------------------------------------------- 1912 1 1 5 6 b3g -0.443 0.807 34.033 1913-------------------------------------------------------- 1914 1915 Entering Davidson iterations 1916 Restricted singlet excited states 1917 1918 Iter NTrls NConv DeltaV DeltaE Time 1919 ---- ------ ------ --------- --------- --------- 1920 1 1 0 0.14E-01 0.10+100 0.1 1921 2 2 0 0.96E-02 0.24E-02 0.1 1922 3 3 1 0.70E-06 0.33E-04 0.1 1923 ---- ------ ------ --------- --------- --------- 1924 Convergence criterion met 1925 1926 Ground state ag -128.556464006754 a.u. 1927 1928 ---------------------------------------------------------------------------- 1929 Root 1 singlet b3g 1.250700434 a.u. 34.0333 eV 1930 ---------------------------------------------------------------------------- 1931 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 1932 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 1933 Transition Moments YY 0.00000 YZ -0.00118 ZZ 0.00000 1934 Dipole Oscillator Strength 0.00000 1935 1936 Occ. 3 b1u --- Virt. 8 b2u -0.70572 1937 Occ. 5 b2u --- Virt. 6 b1u 0.70849 1938 1939 Target root = 1 1940 Target symmetry = none 1941 Ground state energy = -128.556464006754 1942 Excitation energy = 1.250700434006 1943 Excited state energy = -127.305763572748 1944 1945 1946 1 smallest eigenvalue differences (eV) 1947-------------------------------------------------------- 1948 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 1949-------------------------------------------------------- 1950 1 1 5 6 b3g -0.443 0.807 34.033 1951-------------------------------------------------------- 1952 1953 Entering Davidson iterations 1954 Restricted triplet excited states 1955 1956 Iter NTrls NConv DeltaV DeltaE Time 1957 ---- ------ ------ --------- --------- --------- 1958 1 1 0 0.32E-01 0.10+100 0.1 1959 2 2 0 0.62E-02 0.31E-01 0.1 1960 3 3 1 0.69E-04 0.12E-04 0.1 1961 ---- ------ ------ --------- --------- --------- 1962 Convergence criterion met 1963 1964 Ground state ag -128.556464006754 a.u. 1965 1966 ---------------------------------------------------------------------------- 1967 Root 1 triplet b3g 1.188780836 a.u. 32.3484 eV 1968 ---------------------------------------------------------------------------- 1969 Transition Moments Spin forbidden 1970 Oscillator Strength Spin forbidden 1971 1972 Occ. 3 b1u --- Virt. 8 b2u -0.70699 1973 Occ. 5 b2u --- Virt. 6 b1u -0.70721 1974 1975 Target root = 1 1976 Target symmetry = none 1977 Ground state energy = -128.556464006754 1978 Excitation energy = 1.188780836305 1979 Excited state energy = -127.367683170449 1980 1981 1982 Task times cpu: 0.7s wall: 0.7s 1983 1984 1985 NWChem Input Module 1986 ------------------- 1987 1988 1989 1990 NWChem DFT Module 1991 ----------------- 1992 1993 1994 1995 1996 Summary of "ao basis" -> "ao basis" (cartesian) 1997 ------------------------------------------------------------------------------ 1998 Tag Description Shells Functions and Types 1999 ---------------- ------------------------------ ------ --------------------- 2000 Ne user specified 6 15 3s2p1d 2001 2002 2003 Symmetry analysis of basis 2004 -------------------------- 2005 2006 ag 6 2007 au 0 2008 b1g 1 2009 b1u 2 2010 b2g 1 2011 b2u 2 2012 b3g 1 2013 b3u 2 2014 2015 Caching 1-el integrals 2016 2017 General Information 2018 ------------------- 2019 SCF calculation type: DFT 2020 Wavefunction type: closed shell. 2021 No. of atoms : 5 2022 No. of electrons : 10 2023 Alpha electrons : 5 2024 Beta electrons : 5 2025 Charge : 0 2026 Spin multiplicity: 1 2027 Use of symmetry is: off; symmetry adaption is: on 2028 Maximum number of iterations: 30 2029 AO basis - number of functions: 15 2030 number of shells: 6 2031 Convergence on energy requested: 1.00D-06 2032 Convergence on density requested: 1.00D-05 2033 Convergence on gradient requested: 5.00D-04 2034 2035 XC Information 2036 -------------- 2037 Hartree-Fock (Exact) Exchange 0.194 2038 Becke 1997 Exchange Functional 1.000 2039 2040 Grid Information 2041 ---------------- 2042 Grid used for XC integration: medium 2043 Radial quadrature: Mura-Knowles 2044 Angular quadrature: Lebedev. 2045 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 2046 --- ---------- --------- --------- --------- 2047 bq 0.00 0 0.0 0 2048 Ne 0.50 49 3.0 434 2049 Grid pruning is: on 2050 Number of quadrature shells: 49 2051 Spatial weights used: Erf1 2052 2053 Convergence Information 2054 ----------------------- 2055 Convergence aids based upon iterative change in 2056 total energy or number of iterations. 2057 Levelshifting, if invoked, occurs when the 2058 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2059 DIIS, if invoked, will attempt to extrapolate 2060 using up to (NFOCK): 10 stored Fock matrices. 2061 2062 Damping( 0%) Levelshifting(0.5) DIIS 2063 --------------- ------------------- --------------- 2064 dE on: start ASAP start 2065 dE off: 2 iters 30 iters 30 iters 2066 2067 2068 Screening Tolerance Information 2069 ------------------------------- 2070 Density screening/tol_rho: 1.00D-10 2071 AO Gaussian exp screening on grid/accAOfunc: 14 2072 CD Gaussian exp screening on grid/accCDfunc: 20 2073 XC Gaussian exp screening on grid/accXCfunc: 20 2074 Schwarz screening/accCoul: 1.00D-08 2075 2076 2077 Superposition of Atomic Density Guess 2078 ------------------------------------- 2079 2080 Sum of atomic energies: -128.50462544 2081 2082 Non-variational initial energy 2083 ------------------------------ 2084 2085 Total energy = -128.504625 2086 1-e energy = -182.542959 2087 2-e energy = 54.038334 2088 HOMO = -0.852608 2089 LUMO = 1.078252 2090 2091 2092 Symmetry analysis of molecular orbitals - initial 2093 ------------------------------------------------- 2094 2095 Numbering of irreducible representations: 2096 2097 1 ag 2 au 3 b1g 4 b1u 5 b2g 2098 6 b2u 7 b3g 8 b3u 2099 2100 Orbital symmetries: 2101 2102 1 ag 2 ag 3 b1u 4 b3u 5 b2u 2103 6 b1u 7 b3u 8 b2u 9 ag 10 ag 2104 11 b2g 12 b3g 13 b1g 14 ag 15 ag 2105 2106 Time after variat. SCF: 1.2 2107 Time prior to 1st pass: 1.2 2108 2109 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 2110 2111 2112 Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 2113 Record size in doubles = 65536 No. of integs per rec = 43688 2114 Max. records in memory = 2 Max. records in file = ******** 2115 No. of bits per label = 8 No. of bits per value = 64 2116 2117 2118 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 2119 Record size in doubles = 12289 No. of grid_pts per rec = 3070 2120 Max. records in memory = 9 Max. recs in file = ********* 2121 2122 2123 Memory utilization after 1st SCF pass: 2124 Heap Space remaining (MW): 12.86 12864077 2125 Stack Space remaining (MW): 13.11 13106992 2126 2127 convergence iter energy DeltaE RMS-Dens Diis-err time 2128 ---------------- ----- ----------------- --------- --------- --------- ------ 2129 d= 0,ls=0.0,diis 1 -128.4257108296 -1.28D+02 6.90D-03 5.55D-02 1.4 2130 d= 0,ls=0.0,diis 2 -128.4260135223 -3.03D-04 4.32D-03 1.36D-02 1.6 2131 d= 0,ls=0.0,diis 3 -128.4270252836 -1.01D-03 1.50D-03 3.56D-03 1.7 2132 d= 0,ls=0.0,diis 4 -128.4272835368 -2.58D-04 1.65D-05 1.39D-07 1.9 2133 d= 0,ls=0.0,diis 5 -128.4272835511 -1.43D-08 3.68D-06 2.00D-08 2.0 2134 2135 2136 Total DFT energy = -128.427283551098 2137 One electron energy = -182.302664689235 2138 Coulomb energy = 65.823040707277 2139 Exchange-Corr. energy = -11.947659569139 2140 Nuclear repulsion energy = 0.000000000000 2141 2142 Numeric. integr. density = 9.999999359351 2143 2144 Total iterative time = 0.8s 2145 2146 2147 2148 Occupations of the irreducible representations 2149 ---------------------------------------------- 2150 2151 irrep alpha beta 2152 -------- -------- -------- 2153 ag 2.0 2.0 2154 au 0.0 0.0 2155 b1g 0.0 0.0 2156 b1u 1.0 1.0 2157 b2g 0.0 0.0 2158 b2u 1.0 1.0 2159 b3g 0.0 0.0 2160 b3u 1.0 1.0 2161 2162 2163 DFT Final Molecular Orbital Analysis 2164 ------------------------------------ 2165 2166 Vector 1 Occ=2.000000D+00 E=-3.088888D+01 Symmetry=ag 2167 MO Center= -1.9D-19, 3.7D-13, -2.4D-19, r^2= 9.5D-03 2168 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2169 ----- ------------ --------------- ----- ------------ --------------- 2170 1 0.999409 5 Ne s 2171 2172 Vector 2 Occ=2.000000D+00 E=-1.403920D+00 Symmetry=ag 2173 MO Center= 2.1D-18, 2.2D-10, -5.6D-17, r^2= 2.7D-01 2174 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2175 ----- ------------ --------------- ----- ------------ --------------- 2176 2 0.569123 5 Ne s 3 0.517799 5 Ne s 2177 1 -0.258951 5 Ne s 2178 2179 Vector 3 Occ=2.000000D+00 E=-5.147238D-01 Symmetry=b1u 2180 MO Center= -3.9D-18, -2.2D-10, 5.7D-17, r^2= 3.6D-01 2181 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2182 ----- ------------ --------------- ----- ------------ --------------- 2183 6 0.801889 5 Ne pz 9 0.333737 5 Ne pz 2184 2185 Vector 4 Occ=2.000000D+00 E=-5.147216D-01 Symmetry=b3u 2186 MO Center= -4.5D-18, -1.5D-27, -6.9D-27, r^2= 3.6D-01 2187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2188 ----- ------------ --------------- ----- ------------ --------------- 2189 4 0.801891 5 Ne px 7 0.333734 5 Ne px 2190 2191 Vector 5 Occ=2.000000D+00 E=-5.147195D-01 Symmetry=b2u 2192 MO Center= 6.8D-18, -6.0D-11, 5.0D-18, r^2= 3.6D-01 2193 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2194 ----- ------------ --------------- ----- ------------ --------------- 2195 5 0.801893 5 Ne py 8 0.333732 5 Ne py 2196 2197 Vector 6 Occ=0.000000D+00 E= 8.736970D-01 Symmetry=b1u 2198 MO Center= -1.1D-17, -5.6D-10, 2.3D-16, r^2= 1.1D+00 2199 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2200 ----- ------------ --------------- ----- ------------ --------------- 2201 9 1.074854 5 Ne pz 6 -0.789724 5 Ne pz 2202 2203 Vector 7 Occ=0.000000D+00 E= 8.737040D-01 Symmetry=b3u 2204 MO Center= 2.5D-18, 8.7D-30, -4.2D-29, r^2= 1.1D+00 2205 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2206 ----- ------------ --------------- ----- ------------ --------------- 2207 7 1.074855 5 Ne px 4 -0.789723 5 Ne px 2208 2209 Vector 8 Occ=0.000000D+00 E= 8.737111D-01 Symmetry=b2u 2210 MO Center= -2.7D-27, 1.8D-11, 3.4D-21, r^2= 1.1D+00 2211 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2212 ----- ------------ --------------- ----- ------------ --------------- 2213 8 1.074855 5 Ne py 5 -0.789721 5 Ne py 2214 2215 Vector 9 Occ=0.000000D+00 E= 1.143538D+00 Symmetry=ag 2216 MO Center= -1.4D-33, -1.2D-09, -1.7D-16, r^2= 9.3D-01 2217 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2218 ----- ------------ --------------- ----- ------------ --------------- 2219 3 2.628513 5 Ne s 2 -1.477010 5 Ne s 2220 10 -0.549562 5 Ne dxx 13 -0.549563 5 Ne dyy 2221 15 -0.549560 5 Ne dzz 2222 2223 Vector 10 Occ=0.000000D+00 E= 2.717572D+00 Symmetry=ag 2224 MO Center= -2.4D-35, 6.8D-11, -5.3D-17, r^2= 4.1D-01 2225 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2226 ----- ------------ --------------- ----- ------------ --------------- 2227 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 2228 13 -0.258818 5 Ne dyy 2229 2230 Vector 11 Occ=0.000000D+00 E= 2.717572D+00 Symmetry=b2g 2231 MO Center= 1.5D-17, 1.5D-26, -1.5D-26, r^2= 4.1D-01 2232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2233 ----- ------------ --------------- ----- ------------ --------------- 2234 12 1.732051 5 Ne dxz 2235 2236 Vector 12 Occ=0.000000D+00 E= 2.717574D+00 Symmetry=b3g 2237 MO Center= -5.7D-19, 7.8D-10, -5.0D-18, r^2= 4.1D-01 2238 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2239 ----- ------------ --------------- ----- ------------ --------------- 2240 14 1.732051 5 Ne dyz 2241 2242 Vector 13 Occ=0.000000D+00 E= 2.717576D+00 Symmetry=b1g 2243 MO Center= -5.9D-18, 2.1D-26, 4.8D-30, r^2= 4.1D-01 2244 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2245 ----- ------------ --------------- ----- ------------ --------------- 2246 11 1.732051 5 Ne dxy 2247 2248 Vector 14 Occ=0.000000D+00 E= 2.717576D+00 Symmetry=ag 2249 MO Center= -9.0D-19, 9.4D-10, 5.7D-18, r^2= 4.1D-01 2250 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2251 ----- ------------ --------------- ----- ------------ --------------- 2252 13 0.965924 5 Ne dyy 10 -0.707108 5 Ne dxx 2253 15 -0.258820 5 Ne dzz 2254 2255 Vector 15 Occ=0.000000D+00 E= 4.897684D+00 Symmetry=ag 2256 MO Center= -1.0D-26, 3.3D-12, -1.7D-17, r^2= 5.6D-01 2257 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2258 ----- ------------ --------------- ----- ------------ --------------- 2259 3 2.645458 5 Ne s 10 -1.415116 5 Ne dxx 2260 13 -1.415117 5 Ne dyy 15 -1.415116 5 Ne dzz 2261 1 -0.439562 5 Ne s 2 0.396652 5 Ne s 2262 2263 2264 center of mass 2265 -------------- 2266 x = 0.00000000 y = 0.00000000 z = 0.00000000 2267 2268 moments of inertia (a.u.) 2269 ------------------ 2270 0.000000000000 0.000000000000 0.000000000000 2271 0.000000000000 0.000000000000 0.000000000000 2272 0.000000000000 0.000000000000 0.000000000000 2273 2274 Multipole analysis of the density 2275 --------------------------------- 2276 2277 L x y z total alpha beta nuclear 2278 - - - - ----- ----- ---- ------- 2279 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 2280 2281 1 1 0 0 0.000000 0.000000 0.000000 0.000000 2282 1 0 1 0 0.000000 0.000000 0.000000 0.000000 2283 1 0 0 1 0.000000 0.000000 0.000000 0.000000 2284 2285 2 2 0 0 -3.218418 -1.609209 -1.609209 0.000000 2286 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2287 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2288 2 0 2 0 -3.218412 -1.609206 -1.609206 0.000000 2289 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2290 2 0 0 2 -3.218424 -1.609212 -1.609212 0.000000 2291 2292 2293 Parallel integral file used 1 records with 0 large values 2294 2295 NWChem TDDFT Module 2296 ------------------- 2297 2298 2299 General Information 2300 ------------------- 2301 No. of orbitals : 30 2302 Alpha orbitals : 15 2303 Beta orbitals : 15 2304 Alpha frozen cores : 0 2305 Beta frozen cores : 0 2306 Alpha frozen virtuals : 0 2307 Beta frozen virtuals : 0 2308 Spin multiplicity : 1 2309 Number of AO functions : 15 2310 Use of symmetry is : off 2311 Symmetry adaption is : on 2312 Schwarz screening : 0.10D-07 2313 2314 XC Information 2315 -------------- 2316 Hartree-Fock (Exact) Exchange 0.19 2317 Becke 1997 Exchange Functional 1.00 2318 2319 TDDFT Information 2320 ----------------- 2321 Calculation type : Tamm-Dancoff TDDFT 2322 Wavefunction type : Restricted singlets & triplets 2323 No. of electrons : 10 2324 Alpha electrons : 5 2325 Beta electrons : 5 2326 No. of roots : 1 2327 Max subspacesize : 4200 2328 Max iterations : 100 2329 Target root : 1 2330 Target symmetry : none 2331 Symmetry restriction : off 2332 Algorithm : Optimal 2333 Davidson threshold : 0.10D-03 2334 2335 Memory Information 2336 ------------------ 2337 Available GA space size is 26214175 doubles 2338 Available MA space size is 26213013 doubles 2339 Length of a trial vector is 50 2340 Algorithm : Incore multiple tensor contraction 2341 Estimated peak GA usage is 632525 doubles 2342 Estimated peak MA usage is 600 doubles 2343 2344 1 smallest eigenvalue differences (eV) 2345-------------------------------------------------------- 2346 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2347-------------------------------------------------------- 2348 1 1 5 6 b3g -0.515 0.874 37.781 2349-------------------------------------------------------- 2350 2351 Entering Davidson iterations 2352 Restricted singlet excited states 2353 2354 Iter NTrls NConv DeltaV DeltaE Time 2355 ---- ------ ------ --------- --------- --------- 2356 1 1 0 0.15E-01 0.10+100 0.3 2357 2 2 0 0.17E-01 0.36E-03 0.3 2358 3 3 0 0.62E-03 0.29E-02 0.3 2359 4 4 1 0.24E-07 0.12E-07 0.3 2360 ---- ------ ------ --------- --------- --------- 2361 Convergence criterion met 2362 2363 Ground state ag -128.427283551098 a.u. 2364 2365 ---------------------------------------------------------------------------- 2366 Root 1 singlet b3g 1.268665147 a.u. 34.5221 eV 2367 ---------------------------------------------------------------------------- 2368 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 2369 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 2370 Transition Moments YY 0.00000 YZ 0.00088 ZZ 0.00000 2371 Dipole Oscillator Strength 0.00000 2372 2373 Occ. 3 b1u --- Virt. 8 b2u 0.70607 2374 Occ. 5 b2u --- Virt. 6 b1u -0.70814 2375 2376 Target root = 1 2377 Target symmetry = none 2378 Ground state energy = -128.427283551098 2379 Excitation energy = 1.268665146708 2380 Excited state energy = -127.158618404390 2381 2382 2383 1 smallest eigenvalue differences (eV) 2384-------------------------------------------------------- 2385 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2386-------------------------------------------------------- 2387 1 1 5 6 b3g -0.515 0.874 37.781 2388-------------------------------------------------------- 2389 2390 Entering Davidson iterations 2391 Restricted triplet excited states 2392 2393 Iter NTrls NConv DeltaV DeltaE Time 2394 ---- ------ ------ --------- --------- --------- 2395 1 1 0 0.31E-01 0.10+100 0.3 2396 2 2 0 0.15E-01 0.30E-01 0.3 2397 3 3 0 0.69E-03 0.59E-04 0.3 2398 4 4 1 0.10E-09 0.15E-07 0.3 2399 ---- ------ ------ --------- --------- --------- 2400 Convergence criterion met 2401 2402 Ground state ag -128.427283551098 a.u. 2403 2404 ---------------------------------------------------------------------------- 2405 Root 1 triplet b3g 1.208433901 a.u. 32.8832 eV 2406 ---------------------------------------------------------------------------- 2407 Transition Moments Spin forbidden 2408 Oscillator Strength Spin forbidden 2409 2410 Occ. 3 b1u --- Virt. 8 b2u -0.70699 2411 Occ. 5 b2u --- Virt. 6 b1u -0.70721 2412 2413 Target root = 1 2414 Target symmetry = none 2415 Ground state energy = -128.427283551098 2416 Excitation energy = 1.208433901255 2417 Excited state energy = -127.218849649843 2418 2419 2420 Task times cpu: 2.9s wall: 2.9s 2421 2422 2423 NWChem Input Module 2424 ------------------- 2425 2426 2427 2428 NWChem DFT Module 2429 ----------------- 2430 2431 2432 2433 2434 Summary of "ao basis" -> "ao basis" (cartesian) 2435 ------------------------------------------------------------------------------ 2436 Tag Description Shells Functions and Types 2437 ---------------- ------------------------------ ------ --------------------- 2438 Ne user specified 6 15 3s2p1d 2439 2440 2441 Symmetry analysis of basis 2442 -------------------------- 2443 2444 ag 6 2445 au 0 2446 b1g 1 2447 b1u 2 2448 b2g 1 2449 b2u 2 2450 b3g 1 2451 b3u 2 2452 2453 Caching 1-el integrals 2454 2455 General Information 2456 ------------------- 2457 SCF calculation type: DFT 2458 Wavefunction type: closed shell. 2459 No. of atoms : 5 2460 No. of electrons : 10 2461 Alpha electrons : 5 2462 Beta electrons : 5 2463 Charge : 0 2464 Spin multiplicity: 1 2465 Use of symmetry is: off; symmetry adaption is: on 2466 Maximum number of iterations: 30 2467 AO basis - number of functions: 15 2468 number of shells: 6 2469 Convergence on energy requested: 1.00D-06 2470 Convergence on density requested: 1.00D-05 2471 Convergence on gradient requested: 5.00D-04 2472 2473 XC Information 2474 -------------- 2475 Hartree-Fock (Exact) Exchange 0.210 2476 Becke 1997-1 Exchange Functional 1.000 2477 2478 Grid Information 2479 ---------------- 2480 Grid used for XC integration: medium 2481 Radial quadrature: Mura-Knowles 2482 Angular quadrature: Lebedev. 2483 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 2484 --- ---------- --------- --------- --------- 2485 bq 0.00 0 0.0 0 2486 Ne 0.50 49 3.0 434 2487 Grid pruning is: on 2488 Number of quadrature shells: 49 2489 Spatial weights used: Erf1 2490 2491 Convergence Information 2492 ----------------------- 2493 Convergence aids based upon iterative change in 2494 total energy or number of iterations. 2495 Levelshifting, if invoked, occurs when the 2496 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2497 DIIS, if invoked, will attempt to extrapolate 2498 using up to (NFOCK): 10 stored Fock matrices. 2499 2500 Damping( 0%) Levelshifting(0.5) DIIS 2501 --------------- ------------------- --------------- 2502 dE on: start ASAP start 2503 dE off: 2 iters 30 iters 30 iters 2504 2505 2506 Screening Tolerance Information 2507 ------------------------------- 2508 Density screening/tol_rho: 1.00D-10 2509 AO Gaussian exp screening on grid/accAOfunc: 14 2510 CD Gaussian exp screening on grid/accCDfunc: 20 2511 XC Gaussian exp screening on grid/accXCfunc: 20 2512 Schwarz screening/accCoul: 1.00D-08 2513 2514 2515 Superposition of Atomic Density Guess 2516 ------------------------------------- 2517 2518 Sum of atomic energies: -128.50462544 2519 2520 Non-variational initial energy 2521 ------------------------------ 2522 2523 Total energy = -128.504625 2524 1-e energy = -182.542959 2525 2-e energy = 54.038334 2526 HOMO = -0.852608 2527 LUMO = 1.078252 2528 2529 2530 Symmetry analysis of molecular orbitals - initial 2531 ------------------------------------------------- 2532 2533 Numbering of irreducible representations: 2534 2535 1 ag 2 au 3 b1g 4 b1u 5 b2g 2536 6 b2u 7 b3g 8 b3u 2537 2538 Orbital symmetries: 2539 2540 1 ag 2 ag 3 b1u 4 b3u 5 b2u 2541 6 b1u 7 b3u 8 b2u 9 ag 10 ag 2542 11 b2g 12 b3g 13 b1g 14 ag 15 ag 2543 2544 Time after variat. SCF: 4.2 2545 Time prior to 1st pass: 4.2 2546 2547 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 2548 2549 2550 Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 2551 Record size in doubles = 65536 No. of integs per rec = 43688 2552 Max. records in memory = 2 Max. records in file = ******** 2553 No. of bits per label = 8 No. of bits per value = 64 2554 2555 2556 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 2557 Record size in doubles = 12289 No. of grid_pts per rec = 3070 2558 Max. records in memory = 9 Max. recs in file = ********* 2559 2560 2561 Memory utilization after 1st SCF pass: 2562 Heap Space remaining (MW): 12.86 12864077 2563 Stack Space remaining (MW): 13.11 13106992 2564 2565 convergence iter energy DeltaE RMS-Dens Diis-err time 2566 ---------------- ----- ----------------- --------- --------- --------- ------ 2567 d= 0,ls=0.0,diis 1 -128.4574559731 -1.28D+02 7.00D-03 5.07D-02 4.3 2568 d= 0,ls=0.0,diis 2 -128.4577405334 -2.85D-04 4.24D-03 1.39D-02 4.5 2569 d= 0,ls=0.0,diis 3 -128.4588097716 -1.07D-03 1.38D-03 3.04D-03 4.6 2570 d= 0,ls=0.0,diis 4 -128.4590302171 -2.20D-04 1.52D-05 1.10D-07 4.7 2571 d= 0,ls=0.0,diis 5 -128.4590302279 -1.08D-08 3.79D-06 1.98D-08 4.9 2572 2573 2574 Total DFT energy = -128.459030227890 2575 One electron energy = -182.297348189704 2576 Coulomb energy = 65.817328508827 2577 Exchange-Corr. energy = -11.979010547013 2578 Nuclear repulsion energy = 0.000000000000 2579 2580 Numeric. integr. density = 9.999999358350 2581 2582 Total iterative time = 0.7s 2583 2584 2585 2586 Occupations of the irreducible representations 2587 ---------------------------------------------- 2588 2589 irrep alpha beta 2590 -------- -------- -------- 2591 ag 2.0 2.0 2592 au 0.0 0.0 2593 b1g 0.0 0.0 2594 b1u 1.0 1.0 2595 b2g 0.0 0.0 2596 b2u 1.0 1.0 2597 b3g 0.0 0.0 2598 b3u 1.0 1.0 2599 2600 2601 DFT Final Molecular Orbital Analysis 2602 ------------------------------------ 2603 2604 Vector 1 Occ=2.000000D+00 E=-3.093464D+01 Symmetry=ag 2605 MO Center= -8.4D-20, 3.4D-13, -4.5D-19, r^2= 9.5D-03 2606 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2607 ----- ------------ --------------- ----- ------------ --------------- 2608 1 0.999489 5 Ne s 2609 2610 Vector 2 Occ=2.000000D+00 E=-1.413865D+00 Symmetry=ag 2611 MO Center= -3.9D-17, 2.0D-10, 8.8D-18, r^2= 2.7D-01 2612 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2613 ----- ------------ --------------- ----- ------------ --------------- 2614 2 0.569423 5 Ne s 3 0.517859 5 Ne s 2615 1 -0.258940 5 Ne s 2616 2617 Vector 3 Occ=2.000000D+00 E=-5.205914D-01 Symmetry=b1u 2618 MO Center= -5.7D-18, -2.2D-10, 4.8D-17, r^2= 3.6D-01 2619 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2620 ----- ------------ --------------- ----- ------------ --------------- 2621 6 0.801695 5 Ne pz 9 0.334001 5 Ne pz 2622 2623 Vector 4 Occ=2.000000D+00 E=-5.205893D-01 Symmetry=b3u 2624 MO Center= -2.4D-17, -2.1D-10, 4.4D-18, r^2= 3.6D-01 2625 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2626 ----- ------------ --------------- ----- ------------ --------------- 2627 4 0.801697 5 Ne px 7 0.333999 5 Ne px 2628 2629 Vector 5 Occ=2.000000D+00 E=-5.205872D-01 Symmetry=b2u 2630 MO Center= 2.6D-21, -2.2D-10, 6.6D-21, r^2= 3.6D-01 2631 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2632 ----- ------------ --------------- ----- ------------ --------------- 2633 5 0.801698 5 Ne py 8 0.333996 5 Ne py 2634 2635 Vector 6 Occ=0.000000D+00 E= 8.767180D-01 Symmetry=b1u 2636 MO Center= 8.5D-18, -5.4D-10, -2.4D-16, r^2= 1.1D+00 2637 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2638 ----- ------------ --------------- ----- ------------ --------------- 2639 9 1.074772 5 Ne pz 6 -0.789922 5 Ne pz 2640 2641 Vector 7 Occ=0.000000D+00 E= 8.767250D-01 Symmetry=b3u 2642 MO Center= 3.7D-16, -5.4D-10, 8.5D-18, r^2= 1.1D+00 2643 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2644 ----- ------------ --------------- ----- ------------ --------------- 2645 7 1.074772 5 Ne px 4 -0.789920 5 Ne px 2646 2647 Vector 8 Occ=0.000000D+00 E= 8.767321D-01 Symmetry=b2u 2648 MO Center= 2.8D-21, 1.7D-11, 2.2D-21, r^2= 1.1D+00 2649 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2650 ----- ------------ --------------- ----- ------------ --------------- 2651 8 1.074773 5 Ne py 5 -0.789918 5 Ne py 2652 2653 Vector 9 Occ=0.000000D+00 E= 1.146615D+00 Symmetry=ag 2654 MO Center= -3.6D-16, -4.8D-26, 1.9D-16, r^2= 9.3D-01 2655 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2656 ----- ------------ --------------- ----- ------------ --------------- 2657 3 2.630257 5 Ne s 2 -1.476672 5 Ne s 2658 10 -0.550451 5 Ne dxx 13 -0.550452 5 Ne dyy 2659 15 -0.550450 5 Ne dzz 2660 2661 Vector 10 Occ=0.000000D+00 E= 2.724925D+00 Symmetry=ag 2662 MO Center= -5.6D-18, -1.7D-26, -1.6D-17, r^2= 4.1D-01 2663 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2664 ----- ------------ --------------- ----- ------------ --------------- 2665 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 2666 13 -0.258818 5 Ne dyy 2667 2668 Vector 11 Occ=0.000000D+00 E= 2.724925D+00 Symmetry=b2g 2669 MO Center= -2.9D-18, -3.4D-27, -1.3D-17, r^2= 4.1D-01 2670 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2671 ----- ------------ --------------- ----- ------------ --------------- 2672 12 1.732051 5 Ne dxz 2673 2674 Vector 12 Occ=0.000000D+00 E= 2.724927D+00 Symmetry=b3g 2675 MO Center= 1.3D-19, 7.6D-10, 9.5D-22, r^2= 4.1D-01 2676 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2677 ----- ------------ --------------- ----- ------------ --------------- 2678 14 1.732051 5 Ne dyz 2679 2680 Vector 13 Occ=0.000000D+00 E= 2.724929D+00 Symmetry=b1g 2681 MO Center= -3.4D-18, 7.6D-10, -2.3D-19, r^2= 4.1D-01 2682 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2683 ----- ------------ --------------- ----- ------------ --------------- 2684 11 1.732051 5 Ne dxy 2685 2686 Vector 14 Occ=0.000000D+00 E= 2.724930D+00 Symmetry=ag 2687 MO Center= 8.1D-17, 5.3D-25, -3.0D-18, r^2= 4.1D-01 2688 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2689 ----- ------------ --------------- ----- ------------ --------------- 2690 13 0.965924 5 Ne dyy 10 -0.707108 5 Ne dxx 2691 15 -0.258820 5 Ne dzz 2692 2693 Vector 15 Occ=0.000000D+00 E= 4.905970D+00 Symmetry=ag 2694 MO Center= -1.3D-17, 4.4D-26, 7.6D-18, r^2= 5.6D-01 2695 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2696 ----- ------------ --------------- ----- ------------ --------------- 2697 3 2.643712 5 Ne s 10 -1.414770 5 Ne dxx 2698 13 -1.414771 5 Ne dyy 15 -1.414770 5 Ne dzz 2699 1 -0.439391 5 Ne s 2 0.397480 5 Ne s 2700 2701 2702 center of mass 2703 -------------- 2704 x = 0.00000000 y = 0.00000000 z = 0.00000000 2705 2706 moments of inertia (a.u.) 2707 ------------------ 2708 0.000000000000 0.000000000000 0.000000000000 2709 0.000000000000 0.000000000000 0.000000000000 2710 0.000000000000 0.000000000000 0.000000000000 2711 2712 Multipole analysis of the density 2713 --------------------------------- 2714 2715 L x y z total alpha beta nuclear 2716 - - - - ----- ----- ---- ------- 2717 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 2718 2719 1 1 0 0 0.000000 0.000000 0.000000 0.000000 2720 1 0 1 0 0.000000 0.000000 0.000000 0.000000 2721 1 0 0 1 0.000000 0.000000 0.000000 0.000000 2722 2723 2 2 0 0 -3.219682 -1.609841 -1.609841 0.000000 2724 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2725 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2726 2 0 2 0 -3.219676 -1.609838 -1.609838 0.000000 2727 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2728 2 0 0 2 -3.219688 -1.609844 -1.609844 0.000000 2729 2730 2731 Parallel integral file used 1 records with 0 large values 2732 2733 NWChem TDDFT Module 2734 ------------------- 2735 2736 2737 General Information 2738 ------------------- 2739 No. of orbitals : 30 2740 Alpha orbitals : 15 2741 Beta orbitals : 15 2742 Alpha frozen cores : 0 2743 Beta frozen cores : 0 2744 Alpha frozen virtuals : 0 2745 Beta frozen virtuals : 0 2746 Spin multiplicity : 1 2747 Number of AO functions : 15 2748 Use of symmetry is : off 2749 Symmetry adaption is : on 2750 Schwarz screening : 0.10D-07 2751 2752 XC Information 2753 -------------- 2754 Hartree-Fock (Exact) Exchange 0.21 2755 Becke 1997-1 Exchange Functional 1.00 2756 2757 TDDFT Information 2758 ----------------- 2759 Calculation type : Tamm-Dancoff TDDFT 2760 Wavefunction type : Restricted singlets & triplets 2761 No. of electrons : 10 2762 Alpha electrons : 5 2763 Beta electrons : 5 2764 No. of roots : 1 2765 Max subspacesize : 4200 2766 Max iterations : 100 2767 Target root : 1 2768 Target symmetry : none 2769 Symmetry restriction : off 2770 Algorithm : Optimal 2771 Davidson threshold : 0.10D-03 2772 2773 Memory Information 2774 ------------------ 2775 Available GA space size is 26214175 doubles 2776 Available MA space size is 26213013 doubles 2777 Length of a trial vector is 50 2778 Algorithm : Incore multiple tensor contraction 2779 Estimated peak GA usage is 632525 doubles 2780 Estimated peak MA usage is 600 doubles 2781 2782 1 smallest eigenvalue differences (eV) 2783-------------------------------------------------------- 2784 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2785-------------------------------------------------------- 2786 1 1 5 6 b3g -0.521 0.877 38.023 2787-------------------------------------------------------- 2788 2789 Entering Davidson iterations 2790 Restricted singlet excited states 2791 2792 Iter NTrls NConv DeltaV DeltaE Time 2793 ---- ------ ------ --------- --------- --------- 2794 1 1 0 0.15E-01 0.10+100 0.3 2795 2 2 0 0.18E-01 0.36E-03 0.3 2796 3 3 0 0.57E-03 0.30E-02 0.3 2797 4 4 1 0.21E-07 0.10E-07 0.3 2798 ---- ------ ------ --------- --------- --------- 2799 Convergence criterion met 2800 2801 Ground state ag -128.459030227890 a.u. 2802 2803 ---------------------------------------------------------------------------- 2804 Root 1 singlet b3g 1.267865721 a.u. 34.5004 eV 2805 ---------------------------------------------------------------------------- 2806 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 2807 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 2808 Transition Moments YY 0.00000 YZ 0.00085 ZZ 0.00000 2809 Dipole Oscillator Strength 0.00000 2810 2811 Occ. 3 b1u --- Virt. 8 b2u 0.70610 2812 Occ. 5 b2u --- Virt. 6 b1u -0.70811 2813 2814 Target root = 1 2815 Target symmetry = none 2816 Ground state energy = -128.459030227890 2817 Excitation energy = 1.267865720641 2818 Excited state energy = -127.191164507249 2819 2820 2821 1 smallest eigenvalue differences (eV) 2822-------------------------------------------------------- 2823 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 2824-------------------------------------------------------- 2825 1 1 5 6 b3g -0.521 0.877 38.023 2826-------------------------------------------------------- 2827 2828 Entering Davidson iterations 2829 Restricted triplet excited states 2830 2831 Iter NTrls NConv DeltaV DeltaE Time 2832 ---- ------ ------ --------- --------- --------- 2833 1 1 0 0.31E-01 0.10+100 0.3 2834 2 2 0 0.18E-01 0.30E-01 0.3 2835 3 3 0 0.83E-03 0.78E-04 0.3 2836 4 4 1 0.80E-10 0.22E-07 0.3 2837 ---- ------ ------ --------- --------- --------- 2838 Convergence criterion met 2839 2840 Ground state ag -128.459030227890 a.u. 2841 2842 ---------------------------------------------------------------------------- 2843 Root 1 triplet b3g 1.207828265 a.u. 32.8667 eV 2844 ---------------------------------------------------------------------------- 2845 Transition Moments Spin forbidden 2846 Oscillator Strength Spin forbidden 2847 2848 Occ. 3 b1u --- Virt. 8 b2u -0.70699 2849 Occ. 5 b2u --- Virt. 6 b1u -0.70721 2850 2851 Target root = 1 2852 Target symmetry = none 2853 Ground state energy = -128.459030227890 2854 Excitation energy = 1.207828265426 2855 Excited state energy = -127.251201962464 2856 2857 2858 Task times cpu: 2.9s wall: 2.9s 2859 2860 2861 NWChem Input Module 2862 ------------------- 2863 2864 2865 2866 NWChem DFT Module 2867 ----------------- 2868 2869 2870 2871 2872 Summary of "ao basis" -> "ao basis" (cartesian) 2873 ------------------------------------------------------------------------------ 2874 Tag Description Shells Functions and Types 2875 ---------------- ------------------------------ ------ --------------------- 2876 Ne user specified 6 15 3s2p1d 2877 2878 2879 Symmetry analysis of basis 2880 -------------------------- 2881 2882 ag 6 2883 au 0 2884 b1g 1 2885 b1u 2 2886 b2g 1 2887 b2u 2 2888 b3g 1 2889 b3u 2 2890 2891 Caching 1-el integrals 2892 2893 General Information 2894 ------------------- 2895 SCF calculation type: DFT 2896 Wavefunction type: closed shell. 2897 No. of atoms : 5 2898 No. of electrons : 10 2899 Alpha electrons : 5 2900 Beta electrons : 5 2901 Charge : 0 2902 Spin multiplicity: 1 2903 Use of symmetry is: off; symmetry adaption is: on 2904 Maximum number of iterations: 30 2905 AO basis - number of functions: 15 2906 number of shells: 6 2907 Convergence on energy requested: 1.00D-06 2908 Convergence on density requested: 1.00D-05 2909 Convergence on gradient requested: 5.00D-04 2910 2911 XC Information 2912 -------------- 2913 mPW91 Exchange Functional 1.000 2914 2915 Grid Information 2916 ---------------- 2917 Grid used for XC integration: medium 2918 Radial quadrature: Mura-Knowles 2919 Angular quadrature: Lebedev. 2920 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 2921 --- ---------- --------- --------- --------- 2922 bq 0.00 0 0.0 0 2923 Ne 0.50 49 3.0 434 2924 Grid pruning is: on 2925 Number of quadrature shells: 49 2926 Spatial weights used: Erf1 2927 2928 Convergence Information 2929 ----------------------- 2930 Convergence aids based upon iterative change in 2931 total energy or number of iterations. 2932 Levelshifting, if invoked, occurs when the 2933 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 2934 DIIS, if invoked, will attempt to extrapolate 2935 using up to (NFOCK): 10 stored Fock matrices. 2936 2937 Damping( 0%) Levelshifting(0.5) DIIS 2938 --------------- ------------------- --------------- 2939 dE on: start ASAP start 2940 dE off: 2 iters 30 iters 30 iters 2941 2942 2943 Screening Tolerance Information 2944 ------------------------------- 2945 Density screening/tol_rho: 1.00D-10 2946 AO Gaussian exp screening on grid/accAOfunc: 14 2947 CD Gaussian exp screening on grid/accCDfunc: 20 2948 XC Gaussian exp screening on grid/accXCfunc: 20 2949 Schwarz screening/accCoul: 1.00D-08 2950 2951 2952 Superposition of Atomic Density Guess 2953 ------------------------------------- 2954 2955 Sum of atomic energies: -128.50462544 2956 2957 Non-variational initial energy 2958 ------------------------------ 2959 2960 Total energy = -128.504625 2961 1-e energy = -182.542959 2962 2-e energy = 54.038334 2963 HOMO = -0.852608 2964 LUMO = 1.078252 2965 2966 2967 Symmetry analysis of molecular orbitals - initial 2968 ------------------------------------------------- 2969 2970 Numbering of irreducible representations: 2971 2972 1 ag 2 au 3 b1g 4 b1u 5 b2g 2973 6 b2u 7 b3g 8 b3u 2974 2975 Orbital symmetries: 2976 2977 1 ag 2 ag 3 b1u 4 b3u 5 b2u 2978 6 b1u 7 b3u 8 b2u 9 ag 10 ag 2979 11 b2g 12 b3g 13 b1g 14 ag 15 ag 2980 2981 Time after variat. SCF: 7.0 2982 Time prior to 1st pass: 7.0 2983 2984 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 2985 2986 2987 Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 2988 Record size in doubles = 65536 No. of integs per rec = 43688 2989 Max. records in memory = 2 Max. records in file = ******** 2990 No. of bits per label = 8 No. of bits per value = 64 2991 2992 2993 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 2994 Record size in doubles = 12289 No. of grid_pts per rec = 3070 2995 Max. records in memory = 9 Max. recs in file = ********* 2996 2997 2998 Memory utilization after 1st SCF pass: 2999 Heap Space remaining (MW): 12.86 12864077 3000 Stack Space remaining (MW): 13.11 13106992 3001 3002 convergence iter energy DeltaE RMS-Dens Diis-err time 3003 ---------------- ----- ----------------- --------- --------- --------- ------ 3004 d= 0,ls=0.0,diis 1 -128.5535886284 -1.29D+02 1.02D-02 9.08D-02 7.1 3005 d= 0,ls=0.0,diis 2 -128.5537213569 -1.33D-04 6.64D-03 2.72D-02 7.2 3006 d= 0,ls=0.0,diis 3 -128.5548837717 -1.16D-03 2.58D-03 1.06D-02 7.2 3007 d= 0,ls=0.0,diis 4 -128.5556448530 -7.61D-04 7.64D-06 1.10D-07 7.2 3008 d= 0,ls=0.0,diis 5 -128.5556448605 -7.54D-09 2.33D-07 8.54D-11 7.3 3009 3010 3011 Total DFT energy = -128.555644860524 3012 One electron energy = -182.270042533277 3013 Coulomb energy = 65.784836213970 3014 Exchange-Corr. energy = -12.070438541217 3015 Nuclear repulsion energy = 0.000000000000 3016 3017 Numeric. integr. density = 9.999999357686 3018 3019 Total iterative time = 0.2s 3020 3021 3022 3023 Occupations of the irreducible representations 3024 ---------------------------------------------- 3025 3026 irrep alpha beta 3027 -------- -------- -------- 3028 ag 2.0 2.0 3029 au 0.0 0.0 3030 b1g 0.0 0.0 3031 b1u 1.0 1.0 3032 b2g 0.0 0.0 3033 b2u 1.0 1.0 3034 b3g 0.0 0.0 3035 b3u 1.0 1.0 3036 3037 3038 DFT Final Molecular Orbital Analysis 3039 ------------------------------------ 3040 3041 Vector 1 Occ=2.000000D+00 E=-3.049699D+01 Symmetry=ag 3042 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 3043 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3044 ----- ------------ --------------- ----- ------------ --------------- 3045 1 0.999143 5 Ne s 3046 3047 Vector 2 Occ=2.000000D+00 E=-1.280509D+00 Symmetry=ag 3048 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.8D-01 3049 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3050 ----- ------------ --------------- ----- ------------ --------------- 3051 2 0.564467 5 Ne s 3 0.532919 5 Ne s 3052 1 -0.259965 5 Ne s 3053 3054 Vector 3 Occ=2.000000D+00 E=-4.438050D-01 Symmetry=b1u 3055 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.6D-01 3056 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3057 ----- ------------ --------------- ----- ------------ --------------- 3058 6 0.801567 5 Ne pz 9 0.334175 5 Ne pz 3059 3060 Vector 4 Occ=2.000000D+00 E=-4.438027D-01 Symmetry=b3u 3061 MO Center= -1.6D-17, 3.2D-11, 2.1D-17, r^2= 3.6D-01 3062 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3063 ----- ------------ --------------- ----- ------------ --------------- 3064 4 0.801569 5 Ne px 7 0.334173 5 Ne px 3065 3066 Vector 5 Occ=2.000000D+00 E=-4.438004D-01 Symmetry=b2u 3067 MO Center= 5.9D-22, -9.1D-28, -1.2D-28, r^2= 3.6D-01 3068 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3069 ----- ------------ --------------- ----- ------------ --------------- 3070 5 0.801570 5 Ne py 8 0.334170 5 Ne py 3071 3072 Vector 6 Occ=0.000000D+00 E= 8.056956D-01 Symmetry=b1u 3073 MO Center= -5.2D-18, 7.5D-11, 1.3D-16, r^2= 1.1D+00 3074 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3075 ----- ------------ --------------- ----- ------------ --------------- 3076 9 1.074718 5 Ne pz 6 -0.790051 5 Ne pz 3077 3078 Vector 7 Occ=0.000000D+00 E= 8.057028D-01 Symmetry=b3u 3079 MO Center= 8.5D-16, 7.5D-11, -5.4D-18, r^2= 1.1D+00 3080 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3081 ----- ------------ --------------- ----- ------------ --------------- 3082 7 1.074718 5 Ne px 4 -0.790050 5 Ne px 3083 3084 Vector 8 Occ=0.000000D+00 E= 8.057100D-01 Symmetry=b2u 3085 MO Center= 2.7D-22, 2.8D-27, -2.1D-22, r^2= 1.1D+00 3086 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3087 ----- ------------ --------------- ----- ------------ --------------- 3088 8 1.074719 5 Ne py 5 -0.790048 5 Ne py 3089 3090 Vector 9 Occ=0.000000D+00 E= 1.079375D+00 Symmetry=ag 3091 MO Center= -8.1D-16, 3.5D-41, -1.0D-16, r^2= 9.2D-01 3092 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3093 ----- ------------ --------------- ----- ------------ --------------- 3094 3 2.615581 5 Ne s 2 -1.480731 5 Ne s 3095 10 -0.543694 5 Ne dxx 13 -0.543695 5 Ne dyy 3096 15 -0.543693 5 Ne dzz 3097 3098 Vector 10 Occ=0.000000D+00 E= 2.642327D+00 Symmetry=ag 3099 MO Center= -2.3D-18, 4.7D-43, -2.0D-17, r^2= 4.1D-01 3100 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3101 ----- ------------ --------------- ----- ------------ --------------- 3102 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx 3103 13 -0.258817 5 Ne dyy 3104 3105 Vector 11 Occ=0.000000D+00 E= 2.642328D+00 Symmetry=b2g 3106 MO Center= 5.2D-18, -7.9D-44, -1.5D-17, r^2= 4.1D-01 3107 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3108 ----- ------------ --------------- ----- ------------ --------------- 3109 12 1.732051 5 Ne dxz 3110 3111 Vector 12 Occ=0.000000D+00 E= 2.642329D+00 Symmetry=b3g 3112 MO Center= -1.1D-27, -7.5D-11, 8.6D-21, r^2= 4.1D-01 3113 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3114 ----- ------------ --------------- ----- ------------ --------------- 3115 14 1.732051 5 Ne dyz 3116 3117 Vector 13 Occ=0.000000D+00 E= 2.642331D+00 Symmetry=b1g 3118 MO Center= 6.5D-31, -1.1D-10, -7.3D-39, r^2= 4.1D-01 3119 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3120 ----- ------------ --------------- ----- ------------ --------------- 3121 11 1.732051 5 Ne dxy 3122 3123 Vector 14 Occ=0.000000D+00 E= 2.642332D+00 Symmetry=ag 3124 MO Center= 3.5D-19, -1.8D-27, -1.4D-18, r^2= 4.1D-01 3125 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3126 ----- ------------ --------------- ----- ------------ --------------- 3127 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx 3128 15 -0.258821 5 Ne dzz 3129 3130 Vector 15 Occ=0.000000D+00 E= 4.776865D+00 Symmetry=ag 3131 MO Center= -2.0D-17, 1.3D-34, -9.4D-18, r^2= 5.6D-01 3132 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3133 ----- ------------ --------------- ----- ------------ --------------- 3134 3 2.655257 5 Ne s 10 -1.417388 5 Ne dxx 3135 13 -1.417388 5 Ne dyy 15 -1.417387 5 Ne dzz 3136 1 -0.439525 5 Ne s 2 0.389355 5 Ne s 3137 3138 3139 center of mass 3140 -------------- 3141 x = 0.00000000 y = 0.00000000 z = 0.00000000 3142 3143 moments of inertia (a.u.) 3144 ------------------ 3145 0.000000000000 0.000000000000 0.000000000000 3146 0.000000000000 0.000000000000 0.000000000000 3147 0.000000000000 0.000000000000 0.000000000000 3148 3149 Multipole analysis of the density 3150 --------------------------------- 3151 3152 L x y z total alpha beta nuclear 3153 - - - - ----- ----- ---- ------- 3154 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 3155 3156 1 1 0 0 0.000000 0.000000 0.000000 0.000000 3157 1 0 1 0 0.000000 0.000000 0.000000 0.000000 3158 1 0 0 1 0.000000 0.000000 0.000000 0.000000 3159 3160 2 2 0 0 -3.225275 -1.612638 -1.612638 0.000000 3161 2 1 1 0 0.000000 0.000000 0.000000 0.000000 3162 2 1 0 1 0.000000 0.000000 0.000000 0.000000 3163 2 0 2 0 -3.225269 -1.612635 -1.612635 0.000000 3164 2 0 1 1 0.000000 0.000000 0.000000 0.000000 3165 2 0 0 2 -3.225281 -1.612640 -1.612640 0.000000 3166 3167 3168 Parallel integral file used 1 records with 0 large values 3169 3170 NWChem TDDFT Module 3171 ------------------- 3172 3173 3174 General Information 3175 ------------------- 3176 No. of orbitals : 30 3177 Alpha orbitals : 15 3178 Beta orbitals : 15 3179 Alpha frozen cores : 0 3180 Beta frozen cores : 0 3181 Alpha frozen virtuals : 0 3182 Beta frozen virtuals : 0 3183 Spin multiplicity : 1 3184 Number of AO functions : 15 3185 Use of symmetry is : off 3186 Symmetry adaption is : on 3187 Schwarz screening : 0.10D-07 3188 3189 XC Information 3190 -------------- 3191 mPW91 Exchange Functional 1.00 3192 3193 TDDFT Information 3194 ----------------- 3195 Calculation type : Tamm-Dancoff TDDFT 3196 Wavefunction type : Restricted singlets & triplets 3197 No. of electrons : 10 3198 Alpha electrons : 5 3199 Beta electrons : 5 3200 No. of roots : 1 3201 Max subspacesize : 4200 3202 Max iterations : 100 3203 Target root : 1 3204 Target symmetry : none 3205 Symmetry restriction : off 3206 Algorithm : Optimal 3207 Davidson threshold : 0.10D-03 3208 3209 Memory Information 3210 ------------------ 3211 Available GA space size is 26214175 doubles 3212 Available MA space size is 26213013 doubles 3213 Length of a trial vector is 50 3214 Algorithm : Incore multiple tensor contraction 3215 Estimated peak GA usage is 632525 doubles 3216 Estimated peak MA usage is 600 doubles 3217 3218 1 smallest eigenvalue differences (eV) 3219-------------------------------------------------------- 3220 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3221-------------------------------------------------------- 3222 1 1 5 6 b3g -0.444 0.806 34.001 3223-------------------------------------------------------- 3224 3225 Entering Davidson iterations 3226 Restricted singlet excited states 3227 3228 Iter NTrls NConv DeltaV DeltaE Time 3229 ---- ------ ------ --------- --------- --------- 3230 1 1 0 0.14E-01 0.10+100 0.1 3231 2 2 0 0.97E-02 0.34E-02 0.1 3232 3 3 1 0.28E-05 0.34E-04 0.1 3233 ---- ------ ------ --------- --------- --------- 3234 Convergence criterion met 3235 3236 Ground state ag -128.555644860524 a.u. 3237 3238 ---------------------------------------------------------------------------- 3239 Root 1 singlet b3g 1.249505504 a.u. 34.0008 eV 3240 ---------------------------------------------------------------------------- 3241 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 3242 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 3243 Transition Moments YY 0.00000 YZ -0.00083 ZZ 0.00000 3244 Dipole Oscillator Strength 0.00000 3245 3246 Occ. 3 b1u --- Virt. 8 b2u -0.70614 3247 Occ. 5 b2u --- Virt. 6 b1u 0.70808 3248 3249 Target root = 1 3250 Target symmetry = none 3251 Ground state energy = -128.555644860524 3252 Excitation energy = 1.249505504080 3253 Excited state energy = -127.306139356445 3254 3255 3256 1 smallest eigenvalue differences (eV) 3257-------------------------------------------------------- 3258 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3259-------------------------------------------------------- 3260 1 1 5 6 b3g -0.444 0.806 34.001 3261-------------------------------------------------------- 3262 3263 Entering Davidson iterations 3264 Restricted triplet excited states 3265 3266 Iter NTrls NConv DeltaV DeltaE Time 3267 ---- ------ ------ --------- --------- --------- 3268 1 1 0 0.31E-01 0.10+100 0.1 3269 2 2 0 0.61E-02 0.30E-01 0.1 3270 3 3 1 0.68E-04 0.12E-04 0.1 3271 ---- ------ ------ --------- --------- --------- 3272 Convergence criterion met 3273 3274 Ground state ag -128.555644860524 a.u. 3275 3276 ---------------------------------------------------------------------------- 3277 Root 1 triplet b3g 1.189625282 a.u. 32.3714 eV 3278 ---------------------------------------------------------------------------- 3279 Transition Moments Spin forbidden 3280 Oscillator Strength Spin forbidden 3281 3282 Occ. 3 b1u --- Virt. 8 b2u -0.70699 3283 Occ. 5 b2u --- Virt. 6 b1u -0.70721 3284 3285 Target root = 1 3286 Target symmetry = none 3287 Ground state energy = -128.555644860524 3288 Excitation energy = 1.189625281682 3289 Excited state energy = -127.366019578842 3290 3291 3292 Task times cpu: 0.7s wall: 0.8s 3293 3294 3295 NWChem Input Module 3296 ------------------- 3297 3298 3299 3300 NWChem DFT Module 3301 ----------------- 3302 3303 3304 3305 3306 Summary of "ao basis" -> "ao basis" (cartesian) 3307 ------------------------------------------------------------------------------ 3308 Tag Description Shells Functions and Types 3309 ---------------- ------------------------------ ------ --------------------- 3310 Ne user specified 6 15 3s2p1d 3311 3312 3313 Symmetry analysis of basis 3314 -------------------------- 3315 3316 ag 6 3317 au 0 3318 b1g 1 3319 b1u 2 3320 b2g 1 3321 b2u 2 3322 b3g 1 3323 b3u 2 3324 3325 Caching 1-el integrals 3326 3327 General Information 3328 ------------------- 3329 SCF calculation type: DFT 3330 Wavefunction type: closed shell. 3331 No. of atoms : 5 3332 No. of electrons : 10 3333 Alpha electrons : 5 3334 Beta electrons : 5 3335 Charge : 0 3336 Spin multiplicity: 1 3337 Use of symmetry is: off; symmetry adaption is: on 3338 Maximum number of iterations: 30 3339 AO basis - number of functions: 15 3340 number of shells: 6 3341 Convergence on energy requested: 1.00D-06 3342 Convergence on density requested: 1.00D-05 3343 Convergence on gradient requested: 5.00D-04 3344 3345 XC Information 3346 -------------- 3347 Perdew 1991 Exchange Functional 1.000 3348 3349 Grid Information 3350 ---------------- 3351 Grid used for XC integration: medium 3352 Radial quadrature: Mura-Knowles 3353 Angular quadrature: Lebedev. 3354 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 3355 --- ---------- --------- --------- --------- 3356 bq 0.00 0 0.0 0 3357 Ne 0.50 49 3.0 434 3358 Grid pruning is: on 3359 Number of quadrature shells: 49 3360 Spatial weights used: Erf1 3361 3362 Convergence Information 3363 ----------------------- 3364 Convergence aids based upon iterative change in 3365 total energy or number of iterations. 3366 Levelshifting, if invoked, occurs when the 3367 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 3368 DIIS, if invoked, will attempt to extrapolate 3369 using up to (NFOCK): 10 stored Fock matrices. 3370 3371 Damping( 0%) Levelshifting(0.5) DIIS 3372 --------------- ------------------- --------------- 3373 dE on: start ASAP start 3374 dE off: 2 iters 30 iters 30 iters 3375 3376 3377 Screening Tolerance Information 3378 ------------------------------- 3379 Density screening/tol_rho: 1.00D-10 3380 AO Gaussian exp screening on grid/accAOfunc: 14 3381 CD Gaussian exp screening on grid/accCDfunc: 20 3382 XC Gaussian exp screening on grid/accXCfunc: 20 3383 Schwarz screening/accCoul: 1.00D-08 3384 3385 3386 Superposition of Atomic Density Guess 3387 ------------------------------------- 3388 3389 Sum of atomic energies: -128.50462544 3390 3391 Non-variational initial energy 3392 ------------------------------ 3393 3394 Total energy = -128.504625 3395 1-e energy = -182.542959 3396 2-e energy = 54.038334 3397 HOMO = -0.852608 3398 LUMO = 1.078252 3399 3400 3401 Symmetry analysis of molecular orbitals - initial 3402 ------------------------------------------------- 3403 3404 Numbering of irreducible representations: 3405 3406 1 ag 2 au 3 b1g 4 b1u 5 b2g 3407 6 b2u 7 b3g 8 b3u 3408 3409 Orbital symmetries: 3410 3411 1 ag 2 ag 3 b1u 4 b3u 5 b2u 3412 6 b1u 7 b3u 8 b2u 9 ag 10 ag 3413 11 b2g 12 b3g 13 b1g 14 ag 15 ag 3414 3415 Time after variat. SCF: 7.8 3416 Time prior to 1st pass: 7.8 3417 3418 #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% 3419 3420 3421 Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 3422 Record size in doubles = 65536 No. of integs per rec = 43688 3423 Max. records in memory = 2 Max. records in file = ******** 3424 No. of bits per label = 8 No. of bits per value = 64 3425 3426 3427 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 3428 Record size in doubles = 12289 No. of grid_pts per rec = 3070 3429 Max. records in memory = 9 Max. recs in file = ********* 3430 3431 3432 Memory utilization after 1st SCF pass: 3433 Heap Space remaining (MW): 12.86 12864077 3434 Stack Space remaining (MW): 13.11 13106992 3435 3436 convergence iter energy DeltaE RMS-Dens Diis-err time 3437 ---------------- ----- ----------------- --------- --------- --------- ------ 3438 d= 0,ls=0.0,diis 1 -128.5326706710 -1.29D+02 1.04D-02 9.41D-02 7.9 3439 d= 0,ls=0.0,diis 2 -128.5327396861 -6.90D-05 6.84D-03 2.91D-02 7.9 3440 d= 0,ls=0.0,diis 3 -128.5339957416 -1.26D-03 2.65D-03 1.12D-02 7.9 3441 d= 0,ls=0.0,diis 4 -128.5347979669 -8.02D-04 8.89D-06 1.37D-07 8.0 3442 d= 0,ls=0.0,diis 5 -128.5347979765 -9.61D-09 6.34D-08 5.04D-12 8.0 3443 3444 3445 Total DFT energy = -128.534797976512 3446 One electron energy = -182.263100355785 3447 Coulomb energy = 65.776848978286 3448 Exchange-Corr. energy = -12.048546599013 3449 Nuclear repulsion energy = 0.000000000000 3450 3451 Numeric. integr. density = 9.999999356807 3452 3453 Total iterative time = 0.2s 3454 3455 3456 3457 Occupations of the irreducible representations 3458 ---------------------------------------------- 3459 3460 irrep alpha beta 3461 -------- -------- -------- 3462 ag 2.0 2.0 3463 au 0.0 0.0 3464 b1g 0.0 0.0 3465 b1u 1.0 1.0 3466 b2g 0.0 0.0 3467 b2u 1.0 1.0 3468 b3g 0.0 0.0 3469 b3u 1.0 1.0 3470 3471 3472 DFT Final Molecular Orbital Analysis 3473 ------------------------------------ 3474 3475 Vector 1 Occ=2.000000D+00 E=-3.049415D+01 Symmetry=ag 3476 MO Center= 2.2D-19, -5.8D-14, -4.1D-20, r^2= 9.5D-03 3477 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3478 ----- ------------ --------------- ----- ------------ --------------- 3479 1 0.999112 5 Ne s 3480 3481 Vector 2 Occ=2.000000D+00 E=-1.280217D+00 Symmetry=ag 3482 MO Center= 1.1D-34, -6.0D-30, -6.3D-35, r^2= 2.8D-01 3483 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3484 ----- ------------ --------------- ----- ------------ --------------- 3485 2 0.564551 5 Ne s 3 0.532888 5 Ne s 3486 1 -0.260019 5 Ne s 3487 3488 Vector 3 Occ=2.000000D+00 E=-4.441468D-01 Symmetry=b1u 3489 MO Center= -6.5D-18, 3.3D-11, -6.2D-17, r^2= 3.6D-01 3490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3491 ----- ------------ --------------- ----- ------------ --------------- 3492 6 0.801396 5 Ne pz 9 0.334408 5 Ne pz 3493 3494 Vector 4 Occ=2.000000D+00 E=-4.441445D-01 Symmetry=b3u 3495 MO Center= 8.9D-18, 3.3D-11, 7.3D-17, r^2= 3.6D-01 3496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3497 ----- ------------ --------------- ----- ------------ --------------- 3498 4 0.801398 5 Ne px 7 0.334405 5 Ne px 3499 3500 Vector 5 Occ=2.000000D+00 E=-4.441422D-01 Symmetry=b2u 3501 MO Center= -1.5D-17, -3.4D-11, -6.3D-18, r^2= 3.6D-01 3502 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3503 ----- ------------ --------------- ----- ------------ --------------- 3504 5 0.801399 5 Ne py 8 0.334403 5 Ne py 3505 3506 Vector 6 Occ=0.000000D+00 E= 8.032235D-01 Symmetry=b1u 3507 MO Center= -2.3D-18, 8.6D-11, 9.2D-16, r^2= 1.1D+00 3508 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3509 ----- ------------ --------------- ----- ------------ --------------- 3510 9 1.074645 5 Ne pz 6 -0.790225 5 Ne pz 3511 3512 Vector 7 Occ=0.000000D+00 E= 8.032307D-01 Symmetry=b3u 3513 MO Center= -6.6D-16, 8.6D-11, -3.4D-18, r^2= 1.1D+00 3514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3515 ----- ------------ --------------- ----- ------------ --------------- 3516 7 1.074646 5 Ne px 4 -0.790223 5 Ne px 3517 3518 Vector 8 Occ=0.000000D+00 E= 8.032378D-01 Symmetry=b2u 3519 MO Center= 3.6D-22, 3.9D-14, -3.2D-22, r^2= 1.1D+00 3520 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3521 ----- ------------ --------------- ----- ------------ --------------- 3522 8 1.074647 5 Ne py 5 -0.790221 5 Ne py 3523 3524 Vector 9 Occ=0.000000D+00 E= 1.079365D+00 Symmetry=ag 3525 MO Center= 6.5D-16, 2.0D-10, -8.5D-16, r^2= 9.2D-01 3526 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3527 ----- ------------ --------------- ----- ------------ --------------- 3528 3 2.615992 5 Ne s 2 -1.480647 5 Ne s 3529 10 -0.543900 5 Ne dxx 13 -0.543901 5 Ne dyy 3530 15 -0.543898 5 Ne dzz 3531 3532 Vector 10 Occ=0.000000D+00 E= 2.642833D+00 Symmetry=ag 3533 MO Center= 1.4D-18, -1.1D-11, -6.0D-18, r^2= 4.1D-01 3534 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3535 ----- ------------ --------------- ----- ------------ --------------- 3536 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx 3537 13 -0.258817 5 Ne dyy 3538 3539 Vector 11 Occ=0.000000D+00 E= 2.642833D+00 Symmetry=b2g 3540 MO Center= 8.8D-18, -1.1D-26, -7.0D-17, r^2= 4.1D-01 3541 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3542 ----- ------------ --------------- ----- ------------ --------------- 3543 12 1.732051 5 Ne dxz 3544 3545 Vector 12 Occ=0.000000D+00 E= 2.642835D+00 Symmetry=b3g 3546 MO Center= -7.5D-20, -1.2D-10, 6.3D-18, r^2= 4.1D-01 3547 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3548 ----- ------------ --------------- ----- ------------ --------------- 3549 14 1.732051 5 Ne dyz 3550 3551 Vector 13 Occ=0.000000D+00 E= 2.642837D+00 Symmetry=b1g 3552 MO Center= 1.5D-17, -1.2D-10, -1.8D-20, r^2= 4.1D-01 3553 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3554 ----- ------------ --------------- ----- ------------ --------------- 3555 11 1.732051 5 Ne dxy 3556 3557 Vector 14 Occ=0.000000D+00 E= 2.642837D+00 Symmetry=ag 3558 MO Center= -1.4D-18, -1.5D-10, 8.3D-18, r^2= 4.1D-01 3559 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3560 ----- ------------ --------------- ----- ------------ --------------- 3561 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx 3562 15 -0.258821 5 Ne dzz 3563 3564 Vector 15 Occ=0.000000D+00 E= 4.776807D+00 Symmetry=ag 3565 MO Center= 5.9D-18, -3.2D-13, -9.6D-18, r^2= 5.6D-01 3566 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3567 ----- ------------ --------------- ----- ------------ --------------- 3568 3 2.654859 5 Ne s 10 -1.417309 5 Ne dxx 3569 13 -1.417309 5 Ne dyy 15 -1.417308 5 Ne dzz 3570 1 -0.439563 5 Ne s 2 0.389549 5 Ne s 3571 3572 3573 center of mass 3574 -------------- 3575 x = 0.00000000 y = 0.00000000 z = 0.00000000 3576 3577 moments of inertia (a.u.) 3578 ------------------ 3579 0.000000000000 0.000000000000 0.000000000000 3580 0.000000000000 0.000000000000 0.000000000000 3581 0.000000000000 0.000000000000 0.000000000000 3582 3583 Multipole analysis of the density 3584 --------------------------------- 3585 3586 L x y z total alpha beta nuclear 3587 - - - - ----- ----- ---- ------- 3588 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 3589 3590 1 1 0 0 0.000000 0.000000 0.000000 0.000000 3591 1 0 1 0 0.000000 0.000000 0.000000 0.000000 3592 1 0 0 1 0.000000 0.000000 0.000000 0.000000 3593 3594 2 2 0 0 -3.226515 -1.613258 -1.613258 0.000000 3595 2 1 1 0 0.000000 0.000000 0.000000 0.000000 3596 2 1 0 1 0.000000 0.000000 0.000000 0.000000 3597 2 0 2 0 -3.226509 -1.613255 -1.613255 0.000000 3598 2 0 1 1 0.000000 0.000000 0.000000 0.000000 3599 2 0 0 2 -3.226521 -1.613260 -1.613260 0.000000 3600 3601 3602 Parallel integral file used 1 records with 0 large values 3603 3604 NWChem TDDFT Module 3605 ------------------- 3606 3607 3608 General Information 3609 ------------------- 3610 No. of orbitals : 30 3611 Alpha orbitals : 15 3612 Beta orbitals : 15 3613 Alpha frozen cores : 0 3614 Beta frozen cores : 0 3615 Alpha frozen virtuals : 0 3616 Beta frozen virtuals : 0 3617 Spin multiplicity : 1 3618 Number of AO functions : 15 3619 Use of symmetry is : off 3620 Symmetry adaption is : on 3621 Schwarz screening : 0.10D-07 3622 3623 XC Information 3624 -------------- 3625 Perdew 1991 Exchange Functional 1.00 3626 3627 TDDFT Information 3628 ----------------- 3629 Calculation type : Tamm-Dancoff TDDFT 3630 Wavefunction type : Restricted singlets & triplets 3631 No. of electrons : 10 3632 Alpha electrons : 5 3633 Beta electrons : 5 3634 No. of roots : 1 3635 Max subspacesize : 4200 3636 Max iterations : 100 3637 Target root : 1 3638 Target symmetry : none 3639 Symmetry restriction : off 3640 Algorithm : Optimal 3641 Davidson threshold : 0.10D-03 3642 3643 Memory Information 3644 ------------------ 3645 Available GA space size is 26214175 doubles 3646 Available MA space size is 26213013 doubles 3647 Length of a trial vector is 50 3648 Algorithm : Incore multiple tensor contraction 3649 Estimated peak GA usage is 632525 doubles 3650 Estimated peak MA usage is 600 doubles 3651 3652 1 smallest eigenvalue differences (eV) 3653-------------------------------------------------------- 3654 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3655-------------------------------------------------------- 3656 1 1 5 6 b3g -0.444 0.803 33.943 3657-------------------------------------------------------- 3658 3659 Entering Davidson iterations 3660 Restricted singlet excited states 3661 3662 Iter NTrls NConv DeltaV DeltaE Time 3663 ---- ------ ------ --------- --------- --------- 3664 1 1 0 0.15E-01 0.10+100 0.1 3665 2 2 0 0.99E-02 0.49E-02 0.1 3666 3 3 1 0.12E-05 0.36E-04 0.1 3667 ---- ------ ------ --------- --------- --------- 3668 Convergence criterion met 3669 3670 Ground state ag -128.534797976512 a.u. 3671 3672 ---------------------------------------------------------------------------- 3673 Root 1 singlet b3g 1.247375176 a.u. 33.9428 eV 3674 ---------------------------------------------------------------------------- 3675 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 3676 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 3677 Transition Moments YY 0.00000 YZ -0.00058 ZZ 0.00000 3678 Dipole Oscillator Strength 0.00000 3679 3680 Occ. 3 b1u --- Virt. 8 b2u -0.70643 3681 Occ. 5 b2u --- Virt. 6 b1u 0.70779 3682 3683 Target root = 1 3684 Target symmetry = none 3685 Ground state energy = -128.534797976512 3686 Excitation energy = 1.247375175838 3687 Excited state energy = -127.287422800673 3688 3689 3690 1 smallest eigenvalue differences (eV) 3691-------------------------------------------------------- 3692 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 3693-------------------------------------------------------- 3694 1 1 5 6 b3g -0.444 0.803 33.943 3695-------------------------------------------------------- 3696 3697 Entering Davidson iterations 3698 Restricted triplet excited states 3699 3700 Iter NTrls NConv DeltaV DeltaE Time 3701 ---- ------ ------ --------- --------- --------- 3702 1 1 0 0.30E-01 0.10+100 0.1 3703 2 2 0 0.60E-02 0.29E-01 0.1 3704 3 3 1 0.67E-04 0.11E-04 0.1 3705 ---- ------ ------ --------- --------- --------- 3706 Convergence criterion met 3707 3708 Ground state ag -128.534797976512 a.u. 3709 3710 ---------------------------------------------------------------------------- 3711 Root 1 triplet b3g 1.190375280 a.u. 32.3918 eV 3712 ---------------------------------------------------------------------------- 3713 Transition Moments Spin forbidden 3714 Oscillator Strength Spin forbidden 3715 3716 Occ. 3 b1u --- Virt. 8 b2u -0.70698 3717 Occ. 5 b2u --- Virt. 6 b1u -0.70722 3718 3719 Target root = 1 3720 Target symmetry = none 3721 Ground state energy = -128.534797976512 3722 Excitation energy = 1.190375279553 3723 Excited state energy = -127.344422696959 3724 3725 3726 Task times cpu: 0.7s wall: 0.8s 3727 3728 3729 NWChem Input Module 3730 ------------------- 3731 3732 3733 3734 NWChem DFT Module 3735 ----------------- 3736 3737 3738 3739 3740 Summary of "ao basis" -> "ao basis" (cartesian) 3741 ------------------------------------------------------------------------------ 3742 Tag Description Shells Functions and Types 3743 ---------------- ------------------------------ ------ --------------------- 3744 Ne user specified 6 15 3s2p1d 3745 3746 3747 Symmetry analysis of basis 3748 -------------------------- 3749 3750 ag 6 3751 au 0 3752 b1g 1 3753 b1u 2 3754 b2g 1 3755 b2u 2 3756 b3g 1 3757 b3u 2 3758 3759 int_init: cando_txs set to always be F 3760 Caching 1-el integrals 3761 3762 General Information 3763 ------------------- 3764 SCF calculation type: DFT 3765 Wavefunction type: closed shell. 3766 No. of atoms : 5 3767 No. of electrons : 10 3768 Alpha electrons : 5 3769 Beta electrons : 5 3770 Charge : 0 3771 Spin multiplicity: 1 3772 Use of symmetry is: off; symmetry adaption is: on 3773 Maximum number of iterations: 30 3774 This is a Direct SCF calculation. 3775 AO basis - number of functions: 15 3776 number of shells: 6 3777 Convergence on energy requested: 1.00D-06 3778 Convergence on density requested: 1.00D-05 3779 Convergence on gradient requested: 5.00D-04 3780 3781 XC Information 3782 -------------- 3783 Hartree-Fock (Exact) Exchange 1.000 3784 LC-BNL 2007 Exchange Functional 1.000 local 3785 3786 Range-Separation Parameters 3787 --------------------------- 3788 Alpha : 0.00 3789 Beta : 1.00 3790 Gamma : 0.50 3791 Short-Range HF : F 3792 3793 Grid Information 3794 ---------------- 3795 Grid used for XC integration: medium 3796 Radial quadrature: Mura-Knowles 3797 Angular quadrature: Lebedev. 3798 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 3799 --- ---------- --------- --------- --------- 3800 bq 0.00 0 0.0 0 3801 Ne 0.50 49 3.0 434 3802 Grid pruning is: on 3803 Number of quadrature shells: 49 3804 Spatial weights used: Erf1 3805 3806 Convergence Information 3807 ----------------------- 3808 Convergence aids based upon iterative change in 3809 total energy or number of iterations. 3810 Levelshifting, if invoked, occurs when the 3811 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 3812 DIIS, if invoked, will attempt to extrapolate 3813 using up to (NFOCK): 10 stored Fock matrices. 3814 3815 Damping( 0%) Levelshifting(0.5) DIIS 3816 --------------- ------------------- --------------- 3817 dE on: start ASAP start 3818 dE off: 2 iters 30 iters 30 iters 3819 3820 3821 Screening Tolerance Information 3822 ------------------------------- 3823 Density screening/tol_rho: 1.00D-10 3824 AO Gaussian exp screening on grid/accAOfunc: 14 3825 CD Gaussian exp screening on grid/accCDfunc: 20 3826 XC Gaussian exp screening on grid/accXCfunc: 20 3827 Schwarz screening/accCoul: 1.00D-08 3828 3829 3830 Superposition of Atomic Density Guess 3831 ------------------------------------- 3832 3833 Sum of atomic energies: -128.50462544 3834 3835 Non-variational initial energy 3836 ------------------------------ 3837 3838 Total energy = -128.504625 3839 1-e energy = -182.542959 3840 2-e energy = 54.038334 3841 HOMO = -0.852608 3842 LUMO = 1.078252 3843 3844 3845 Symmetry analysis of molecular orbitals - initial 3846 ------------------------------------------------- 3847 3848 Numbering of irreducible representations: 3849 3850 1 ag 2 au 3 b1g 4 b1u 5 b2g 3851 6 b2u 7 b3g 8 b3u 3852 3853 Orbital symmetries: 3854 3855 1 ag 2 ag 3 b1u 4 b3u 5 b2u 3856 6 b1u 7 b3u 8 b2u 9 ag 10 ag 3857 11 b2g 12 b3g 13 b1g 14 ag 15 ag 3858 3859 Time after variat. SCF: 8.5 3860 Time prior to 1st pass: 8.5 3861 3862 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 3863 Record size in doubles = 12289 No. of grid_pts per rec = 3070 3864 Max. records in memory = 9 Max. recs in file = ********* 3865 3866 3867 Memory utilization after 1st SCF pass: 3868 Heap Space remaining (MW): 13.00 12996024 3869 Stack Space remaining (MW): 13.11 13106992 3870 3871 convergence iter energy DeltaE RMS-Dens Diis-err time 3872 ---------------- ----- ----------------- --------- --------- --------- ------ 3873 d= 0,ls=0.0,diis 1 -127.6838862826 -1.28D+02 1.26D-02 3.11D-01 8.6 3874 d= 0,ls=0.0,diis 2 -127.6879037033 -4.02D-03 5.87D-03 2.78D-02 8.6 3875 d= 0,ls=0.0,diis 3 -127.6893519587 -1.45D-03 2.02D-03 7.05D-03 8.6 3876 d= 0,ls=0.0,diis 4 -127.6898222344 -4.70D-04 8.65D-05 1.72D-06 8.7 3877 d= 0,ls=0.0,diis 5 -127.6898224035 -1.69D-07 1.61D-06 5.91D-09 8.7 3878 3879 3880 Total DFT energy = -127.689822403498 3881 One electron energy = -182.089329294274 3882 Coulomb energy = 65.573214057273 3883 Exchange-Corr. energy = -11.173707166498 3884 Nuclear repulsion energy = 0.000000000000 3885 3886 Numeric. integr. density = 9.999999351190 3887 3888 Total iterative time = 0.2s 3889 3890 3891 3892 Occupations of the irreducible representations 3893 ---------------------------------------------- 3894 3895 irrep alpha beta 3896 -------- -------- -------- 3897 ag 2.0 2.0 3898 au 0.0 0.0 3899 b1g 0.0 0.0 3900 b1u 1.0 1.0 3901 b2g 0.0 0.0 3902 b2u 1.0 1.0 3903 b3g 0.0 0.0 3904 b3u 1.0 1.0 3905 3906 3907 DFT Final Molecular Orbital Analysis 3908 ------------------------------------ 3909 3910 Vector 1 Occ=2.000000D+00 E=-3.051305D+01 Symmetry=ag 3911 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.6D-03 3912 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3913 ----- ------------ --------------- ----- ------------ --------------- 3914 1 0.997556 5 Ne s 3915 3916 Vector 2 Occ=2.000000D+00 E=-1.545461D+00 Symmetry=ag 3917 MO Center= 5.0D-16, 1.7D-13, 4.5D-16, r^2= 2.8D-01 3918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3919 ----- ------------ --------------- ----- ------------ --------------- 3920 3 0.551888 5 Ne s 2 0.546891 5 Ne s 3921 1 -0.260446 5 Ne s 3922 3923 Vector 3 Occ=2.000000D+00 E=-6.842429D-01 Symmetry=b1u 3924 MO Center= -2.7D-17, -1.2D-12, -5.0D-16, r^2= 3.6D-01 3925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3926 ----- ------------ --------------- ----- ------------ --------------- 3927 6 0.800321 5 Ne pz 9 0.335868 5 Ne pz 3928 3929 Vector 4 Occ=2.000000D+00 E=-6.842407D-01 Symmetry=b3u 3930 MO Center= -5.4D-16, -1.9D-27, -2.4D-25, r^2= 3.6D-01 3931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3932 ----- ------------ --------------- ----- ------------ --------------- 3933 4 0.800323 5 Ne px 7 0.335866 5 Ne px 3934 3935 Vector 5 Occ=2.000000D+00 E=-6.842385D-01 Symmetry=b2u 3936 MO Center= -5.0D-19, 4.8D-14, 3.3D-18, r^2= 3.6D-01 3937 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3938 ----- ------------ --------------- ----- ------------ --------------- 3939 5 0.800325 5 Ne py 8 0.335863 5 Ne py 3940 3941 Vector 6 Occ=0.000000D+00 E= 9.905252D-01 Symmetry=b1u 3942 MO Center= 2.4D-17, -2.9D-12, 2.5D-17, r^2= 1.1D+00 3943 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3944 ----- ------------ --------------- ----- ------------ --------------- 3945 9 1.074190 5 Ne pz 6 -0.791313 5 Ne pz 3946 3947 Vector 7 Occ=0.000000D+00 E= 9.905323D-01 Symmetry=b3u 3948 MO Center= 4.9D-17, -2.2D-28, -4.1D-27, r^2= 1.1D+00 3949 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3950 ----- ------------ --------------- ----- ------------ --------------- 3951 7 1.074190 5 Ne px 4 -0.791312 5 Ne px 3952 3953 Vector 8 Occ=0.000000D+00 E= 9.905393D-01 Symmetry=b2u 3954 MO Center= 7.7D-30, -1.3D-14, -7.6D-24, r^2= 1.1D+00 3955 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3956 ----- ------------ --------------- ----- ------------ --------------- 3957 8 1.074191 5 Ne py 5 -0.791310 5 Ne py 3958 3959 Vector 9 Occ=0.000000D+00 E= 1.272727D+00 Symmetry=ag 3960 MO Center= -5.8D-27, -5.4D-12, -1.2D-16, r^2= 9.2D-01 3961 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3962 ----- ------------ --------------- ----- ------------ --------------- 3963 3 2.634073 5 Ne s 2 -1.483105 5 Ne s 3964 10 -0.556732 5 Ne dxx 13 -0.556733 5 Ne dyy 3965 15 -0.556731 5 Ne dzz 3966 3967 Vector 10 Occ=0.000000D+00 E= 2.866842D+00 Symmetry=ag 3968 MO Center= -9.8D-33, 3.5D-13, 2.6D-17, r^2= 4.1D-01 3969 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3970 ----- ------------ --------------- ----- ------------ --------------- 3971 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx 3972 13 -0.258817 5 Ne dyy 3973 3974 Vector 11 Occ=0.000000D+00 E= 2.866842D+00 Symmetry=b2g 3975 MO Center= 2.4D-18, -1.6D-33, 4.0D-33, r^2= 4.1D-01 3976 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3977 ----- ------------ --------------- ----- ------------ --------------- 3978 12 1.732051 5 Ne dxz 3979 3980 Vector 12 Occ=0.000000D+00 E= 2.866844D+00 Symmetry=b3g 3981 MO Center= 2.4D-28, 4.1D-12, -3.3D-18, r^2= 4.1D-01 3982 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3983 ----- ------------ --------------- ----- ------------ --------------- 3984 14 1.732051 5 Ne dyz 3985 3986 Vector 13 Occ=0.000000D+00 E= 2.866846D+00 Symmetry=b1g 3987 MO Center= 5.1D-19, -2.8D-28, -4.4D-28, r^2= 4.1D-01 3988 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3989 ----- ------------ --------------- ----- ------------ --------------- 3990 11 1.732051 5 Ne dxy 3991 3992 Vector 14 Occ=0.000000D+00 E= 2.866846D+00 Symmetry=ag 3993 MO Center= -1.0D-20, 4.8D-12, -2.9D-18, r^2= 4.1D-01 3994 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3995 ----- ------------ --------------- ----- ------------ --------------- 3996 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx 3997 15 -0.258821 5 Ne dzz 3998 3999 Vector 15 Occ=0.000000D+00 E= 5.033895D+00 Symmetry=ag 4000 MO Center= 2.1D-28, 2.2D-14, 1.3D-16, r^2= 5.5D-01 4001 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4002 ----- ------------ --------------- ----- ------------ --------------- 4003 3 2.633018 5 Ne s 10 -1.412320 5 Ne dxx 4004 13 -1.412320 5 Ne dyy 15 -1.412319 5 Ne dzz 4005 1 -0.442841 5 Ne s 2 0.405024 5 Ne s 4006 4007 4008 center of mass 4009 -------------- 4010 x = 0.00000000 y = 0.00000000 z = 0.00000000 4011 4012 moments of inertia (a.u.) 4013 ------------------ 4014 0.000000000000 0.000000000000 0.000000000000 4015 0.000000000000 0.000000000000 0.000000000000 4016 0.000000000000 0.000000000000 0.000000000000 4017 4018 Multipole analysis of the density 4019 --------------------------------- 4020 4021 L x y z total alpha beta nuclear 4022 - - - - ----- ----- ---- ------- 4023 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 4024 4025 1 1 0 0 0.000000 0.000000 0.000000 0.000000 4026 1 0 1 0 0.000000 0.000000 0.000000 0.000000 4027 1 0 0 1 0.000000 0.000000 0.000000 0.000000 4028 4029 2 2 0 0 -3.249023 -1.624511 -1.624511 0.000000 4030 2 1 1 0 0.000000 0.000000 0.000000 0.000000 4031 2 1 0 1 0.000000 0.000000 0.000000 0.000000 4032 2 0 2 0 -3.249017 -1.624508 -1.624508 0.000000 4033 2 0 1 1 0.000000 0.000000 0.000000 0.000000 4034 2 0 0 2 -3.249028 -1.624514 -1.624514 0.000000 4035 4036 int_init: cando_txs set to always be F 4037 NWChem TDDFT Module 4038 ------------------- 4039 4040 4041 General Information 4042 ------------------- 4043 No. of orbitals : 30 4044 Alpha orbitals : 15 4045 Beta orbitals : 15 4046 Alpha frozen cores : 0 4047 Beta frozen cores : 0 4048 Alpha frozen virtuals : 0 4049 Beta frozen virtuals : 0 4050 Spin multiplicity : 1 4051 Number of AO functions : 15 4052 Use of symmetry is : off 4053 Symmetry adaption is : on 4054 Schwarz screening : 0.10D-07 4055 4056 XC Information 4057 -------------- 4058 Hartree-Fock (Exact) Exchange 1.00 4059 LC-BNL 2007 Exchange Functional 1.00 local 4060 4061 TDDFT Information 4062 ----------------- 4063 Calculation type : Tamm-Dancoff TDDFT 4064 Wavefunction type : Restricted singlets & triplets 4065 No. of electrons : 10 4066 Alpha electrons : 5 4067 Beta electrons : 5 4068 No. of roots : 1 4069 Max subspacesize : 4200 4070 Max iterations : 100 4071 Target root : 1 4072 Target symmetry : none 4073 Symmetry restriction : off 4074 Algorithm : Optimal 4075 Davidson threshold : 0.10D-03 4076 4077 Memory Information 4078 ------------------ 4079 Available GA space size is 26214175 doubles 4080 Available MA space size is 26213876 doubles 4081 Length of a trial vector is 50 4082 Algorithm : Incore multiple tensor contraction 4083 Estimated peak GA usage is 632525 doubles 4084 Estimated peak MA usage is 600 doubles 4085 4086 1 smallest eigenvalue differences (eV) 4087-------------------------------------------------------- 4088 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4089-------------------------------------------------------- 4090 1 1 5 6 b3g -0.684 0.991 45.573 4091-------------------------------------------------------- 4092 4093 Entering Davidson iterations 4094 Restricted singlet excited states 4095 4096 Iter NTrls NConv DeltaV DeltaE Time 4097 ---- ------ ------ --------- --------- --------- 4098 1 1 0 0.22E-01 0.10+100 0.1 4099 2 2 0 0.62E-01 0.23E-02 0.1 4100 3 3 0 0.75E-02 0.99E-02 0.1 4101 4 4 1 0.38E-09 0.18E-05 0.1 4102 ---- ------ ------ --------- --------- --------- 4103 Convergence criterion met 4104 4105 Ground state ag -127.689822403498 a.u. 4106 4107 ---------------------------------------------------------------------------- 4108 Root 1 singlet b3g 1.265292802 a.u. 34.4304 eV 4109 ---------------------------------------------------------------------------- 4110 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 4111 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 4112 Transition Moments YY 0.00000 YZ 0.00023 ZZ 0.00000 4113 Dipole Oscillator Strength 0.00000 4114 4115 Occ. 3 b1u --- Virt. 8 b2u 0.70683 4116 Occ. 5 b2u --- Virt. 6 b1u -0.70738 4117 4118 Target root = 1 4119 Target symmetry = none 4120 Ground state energy = -127.689822403498 4121 Excitation energy = 1.265292801645 4122 Excited state energy = -126.424529601853 4123 4124 4125 1 smallest eigenvalue differences (eV) 4126-------------------------------------------------------- 4127 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4128-------------------------------------------------------- 4129 1 1 5 6 b3g -0.684 0.991 45.573 4130-------------------------------------------------------- 4131 4132 Entering Davidson iterations 4133 Restricted triplet excited states 4134 4135 Iter NTrls NConv DeltaV DeltaE Time 4136 ---- ------ ------ --------- --------- --------- 4137 1 1 0 0.22E-01 0.10+100 0.1 4138 2 2 0 0.41E-01 0.21E-01 0.1 4139 3 3 0 0.46E-02 0.39E-03 0.1 4140 4 4 1 0.87E-10 0.72E-06 0.1 4141 ---- ------ ------ --------- --------- --------- 4142 Convergence criterion met 4143 4144 Ground state ag -127.689822403498 a.u. 4145 4146 ---------------------------------------------------------------------------- 4147 Root 1 triplet b3g 1.222604930 a.u. 33.2688 eV 4148 ---------------------------------------------------------------------------- 4149 Transition Moments Spin forbidden 4150 Oscillator Strength Spin forbidden 4151 4152 Occ. 3 b1u --- Virt. 8 b2u -0.70695 4153 Occ. 5 b2u --- Virt. 6 b1u -0.70726 4154 4155 Target root = 1 4156 Target symmetry = none 4157 Ground state energy = -127.689822403498 4158 Excitation energy = 1.222604929620 4159 Excited state energy = -126.467217473878 4160 4161 4162 Task times cpu: 1.1s wall: 1.1s 4163 4164 4165 NWChem Input Module 4166 ------------------- 4167 4168 4169 4170 NWChem DFT Module 4171 ----------------- 4172 4173 4174 4175 4176 Summary of "ao basis" -> "ao basis" (cartesian) 4177 ------------------------------------------------------------------------------ 4178 Tag Description Shells Functions and Types 4179 ---------------- ------------------------------ ------ --------------------- 4180 Ne user specified 6 15 3s2p1d 4181 4182 4183 Symmetry analysis of basis 4184 -------------------------- 4185 4186 ag 6 4187 au 0 4188 b1g 1 4189 b1u 2 4190 b2g 1 4191 b2u 2 4192 b3g 1 4193 b3u 2 4194 4195 int_init: cando_txs set to always be F 4196 Caching 1-el integrals 4197 4198 General Information 4199 ------------------- 4200 SCF calculation type: DFT 4201 Wavefunction type: closed shell. 4202 No. of atoms : 5 4203 No. of electrons : 10 4204 Alpha electrons : 5 4205 Beta electrons : 5 4206 Charge : 0 4207 Spin multiplicity: 1 4208 Use of symmetry is: off; symmetry adaption is: on 4209 Maximum number of iterations: 30 4210 This is a Direct SCF calculation. 4211 AO basis - number of functions: 15 4212 number of shells: 6 4213 Convergence on energy requested: 1.00D-06 4214 Convergence on density requested: 1.00D-05 4215 Convergence on gradient requested: 5.00D-04 4216 4217 XC Information 4218 -------------- 4219 Hartree-Fock (Exact) Exchange 1.000 4220 CAM-Becke88 Exchange Functional 1.000 4221 4222 Range-Separation Parameters 4223 --------------------------- 4224 Alpha : 0.19 4225 Beta : 0.46 4226 Gamma : 0.33 4227 Short-Range HF : F 4228 4229 Grid Information 4230 ---------------- 4231 Grid used for XC integration: medium 4232 Radial quadrature: Mura-Knowles 4233 Angular quadrature: Lebedev. 4234 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4235 --- ---------- --------- --------- --------- 4236 bq 0.00 0 0.0 0 4237 Ne 0.50 49 3.0 434 4238 Grid pruning is: on 4239 Number of quadrature shells: 49 4240 Spatial weights used: Erf1 4241 4242 Convergence Information 4243 ----------------------- 4244 Convergence aids based upon iterative change in 4245 total energy or number of iterations. 4246 Levelshifting, if invoked, occurs when the 4247 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4248 DIIS, if invoked, will attempt to extrapolate 4249 using up to (NFOCK): 10 stored Fock matrices. 4250 4251 Damping( 0%) Levelshifting(0.5) DIIS 4252 --------------- ------------------- --------------- 4253 dE on: start ASAP start 4254 dE off: 2 iters 30 iters 30 iters 4255 4256 4257 Screening Tolerance Information 4258 ------------------------------- 4259 Density screening/tol_rho: 1.00D-10 4260 AO Gaussian exp screening on grid/accAOfunc: 14 4261 CD Gaussian exp screening on grid/accCDfunc: 20 4262 XC Gaussian exp screening on grid/accXCfunc: 20 4263 Schwarz screening/accCoul: 1.00D-08 4264 4265 4266 Superposition of Atomic Density Guess 4267 ------------------------------------- 4268 4269 Sum of atomic energies: -128.50462544 4270 4271 Non-variational initial energy 4272 ------------------------------ 4273 4274 Total energy = -128.504625 4275 1-e energy = -182.542959 4276 2-e energy = 54.038334 4277 HOMO = -0.852608 4278 LUMO = 1.078252 4279 4280 4281 Symmetry analysis of molecular orbitals - initial 4282 ------------------------------------------------- 4283 4284 Numbering of irreducible representations: 4285 4286 1 ag 2 au 3 b1g 4 b1u 5 b2g 4287 6 b2u 7 b3g 8 b3u 4288 4289 Orbital symmetries: 4290 4291 1 ag 2 ag 3 b1u 4 b3u 5 b2u 4292 6 b1u 7 b3u 8 b2u 9 ag 10 ag 4293 11 b2g 12 b3g 13 b1g 14 ag 15 ag 4294 4295 Time after variat. SCF: 9.6 4296 Time prior to 1st pass: 9.6 4297 4298 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 4299 Record size in doubles = 12289 No. of grid_pts per rec = 3070 4300 Max. records in memory = 9 Max. recs in file = ********* 4301 4302 4303 Memory utilization after 1st SCF pass: 4304 Heap Space remaining (MW): 13.00 12996024 4305 Stack Space remaining (MW): 13.11 13106992 4306 4307 convergence iter energy DeltaE RMS-Dens Diis-err time 4308 ---------------- ----- ----------------- --------- --------- --------- ------ 4309 d= 0,ls=0.0,diis 1 -128.4718460434 -1.28D+02 8.13D-03 6.59D-02 9.7 4310 d= 0,ls=0.0,diis 2 -128.4727240065 -8.78D-04 3.79D-03 1.13D-02 9.7 4311 d= 0,ls=0.0,diis 3 -128.4733320023 -6.08D-04 1.26D-03 2.56D-03 9.8 4312 d= 0,ls=0.0,diis 4 -128.4735106051 -1.79D-04 1.37D-05 3.83D-08 9.8 4313 d= 0,ls=0.0,diis 5 -128.4735106094 -4.31D-09 8.15D-07 1.20D-09 9.9 4314 4315 4316 Total DFT energy = -128.473510609389 4317 One electron energy = -182.290879592957 4318 Coulomb energy = 65.809201351473 4319 Exchange-Corr. energy = -11.991832367905 4320 Nuclear repulsion energy = 0.000000000000 4321 4322 Numeric. integr. density = 9.999999360434 4323 4324 Total iterative time = 0.3s 4325 4326 4327 4328 Occupations of the irreducible representations 4329 ---------------------------------------------- 4330 4331 irrep alpha beta 4332 -------- -------- -------- 4333 ag 2.0 2.0 4334 au 0.0 0.0 4335 b1g 0.0 0.0 4336 b1u 1.0 1.0 4337 b2g 0.0 0.0 4338 b2u 1.0 1.0 4339 b3g 0.0 0.0 4340 b3u 1.0 1.0 4341 4342 4343 DFT Final Molecular Orbital Analysis 4344 ------------------------------------ 4345 4346 Vector 1 Occ=2.000000D+00 E=-3.100126D+01 Symmetry=ag 4347 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 4348 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4349 ----- ------------ --------------- ----- ------------ --------------- 4350 1 0.999332 5 Ne s 4351 4352 Vector 2 Occ=2.000000D+00 E=-1.489237D+00 Symmetry=ag 4353 MO Center= -1.1D-17, -2.0D-12, 1.7D-17, r^2= 2.8D-01 4354 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4355 ----- ------------ --------------- ----- ------------ --------------- 4356 2 0.564460 5 Ne s 3 0.529835 5 Ne s 4357 1 -0.259505 5 Ne s 4358 4359 Vector 3 Occ=2.000000D+00 E=-6.007625D-01 Symmetry=b1u 4360 MO Center= -1.0D-35, -3.2D-34, -2.1D-17, r^2= 3.6D-01 4361 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4362 ----- ------------ --------------- ----- ------------ --------------- 4363 6 0.802099 5 Ne pz 9 0.333451 5 Ne pz 4364 4365 Vector 4 Occ=2.000000D+00 E=-6.007604D-01 Symmetry=b3u 4366 MO Center= 1.4D-17, 2.9D-33, 6.6D-36, r^2= 3.6D-01 4367 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4368 ----- ------------ --------------- ----- ------------ --------------- 4369 4 0.802100 5 Ne px 7 0.333449 5 Ne px 4370 4371 Vector 5 Occ=2.000000D+00 E=-6.007583D-01 Symmetry=b2u 4372 MO Center= -2.4D-18, 1.1D-10, -9.2D-19, r^2= 3.6D-01 4373 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4374 ----- ------------ --------------- ----- ------------ --------------- 4375 5 0.802102 5 Ne py 8 0.333447 5 Ne py 4376 4377 Vector 6 Occ=0.000000D+00 E= 9.248848D-01 Symmetry=b1u 4378 MO Center= -6.9D-18, -7.2D-10, 4.7D-16, r^2= 1.1D+00 4379 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4380 ----- ------------ --------------- ----- ------------ --------------- 4381 9 1.074942 5 Ne pz 6 -0.789512 5 Ne pz 4382 4383 Vector 7 Occ=0.000000D+00 E= 9.248919D-01 Symmetry=b3u 4384 MO Center= -5.8D-16, -7.2D-10, -2.1D-17, r^2= 1.1D+00 4385 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4386 ----- ------------ --------------- ----- ------------ --------------- 4387 7 1.074943 5 Ne px 4 -0.789510 5 Ne px 4388 4389 Vector 8 Occ=0.000000D+00 E= 9.248989D-01 Symmetry=b2u 4390 MO Center= 4.5D-22, 2.4D-12, -6.8D-22, r^2= 1.1D+00 4391 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4392 ----- ------------ --------------- ----- ------------ --------------- 4393 8 1.074944 5 Ne py 5 -0.789508 5 Ne py 4394 4395 Vector 9 Occ=0.000000D+00 E= 1.196607D+00 Symmetry=ag 4396 MO Center= 5.8D-16, -1.5D-09, -4.5D-16, r^2= 9.3D-01 4397 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4398 ----- ------------ --------------- ----- ------------ --------------- 4399 3 2.632737 5 Ne s 2 -1.478059 5 Ne s 4400 10 -0.552800 5 Ne dxx 13 -0.552802 5 Ne dyy 4401 15 -0.552799 5 Ne dzz 4402 4403 Vector 10 Occ=0.000000D+00 E= 2.792250D+00 Symmetry=ag 4404 MO Center= -8.6D-18, 8.9D-11, -1.2D-17, r^2= 4.1D-01 4405 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4406 ----- ------------ --------------- ----- ------------ --------------- 4407 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 4408 13 -0.258819 5 Ne dyy 4409 4410 Vector 11 Occ=0.000000D+00 E= 2.792250D+00 Symmetry=b2g 4411 MO Center= 6.7D-18, -1.7D-26, 2.1D-17, r^2= 4.1D-01 4412 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4413 ----- ------------ --------------- ----- ------------ --------------- 4414 12 1.732051 5 Ne dxz 4415 4416 Vector 12 Occ=0.000000D+00 E= 2.792252D+00 Symmetry=b3g 4417 MO Center= 1.2D-19, 7.2D-10, 7.1D-19, r^2= 4.1D-01 4418 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4419 ----- ------------ --------------- ----- ------------ --------------- 4420 14 1.732051 5 Ne dyz 4421 4422 Vector 13 Occ=0.000000D+00 E= 2.792254D+00 Symmetry=b1g 4423 MO Center= 2.4D-18, 7.2D-10, 6.9D-20, r^2= 4.1D-01 4424 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4425 ----- ------------ --------------- ----- ------------ --------------- 4426 11 1.732051 5 Ne dxy 4427 4428 Vector 14 Occ=0.000000D+00 E= 2.792254D+00 Symmetry=ag 4429 MO Center= -1.1D-17, 1.2D-09, -2.3D-18, r^2= 4.1D-01 4430 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4431 ----- ------------ --------------- ----- ------------ --------------- 4432 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx 4433 15 -0.258819 5 Ne dzz 4434 4435 Vector 15 Occ=0.000000D+00 E= 4.962084D+00 Symmetry=ag 4436 MO Center= 1.3D-17, 9.3D-12, -1.8D-18, r^2= 5.6D-01 4437 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4438 ----- ------------ --------------- ----- ------------ --------------- 4439 3 2.638867 5 Ne s 10 -1.413860 5 Ne dxx 4440 13 -1.413861 5 Ne dyy 15 -1.413860 5 Ne dzz 4441 1 -0.439411 5 Ne s 2 0.399395 5 Ne s 4442 4443 4444 center of mass 4445 -------------- 4446 x = 0.00000000 y = 0.00000000 z = 0.00000000 4447 4448 moments of inertia (a.u.) 4449 ------------------ 4450 0.000000000000 0.000000000000 0.000000000000 4451 0.000000000000 0.000000000000 0.000000000000 4452 0.000000000000 0.000000000000 0.000000000000 4453 4454 Multipole analysis of the density 4455 --------------------------------- 4456 4457 L x y z total alpha beta nuclear 4458 - - - - ----- ----- ---- ------- 4459 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 4460 4461 1 1 0 0 0.000000 0.000000 0.000000 0.000000 4462 1 0 1 0 0.000000 0.000000 0.000000 0.000000 4463 1 0 0 1 0.000000 0.000000 0.000000 0.000000 4464 4465 2 2 0 0 -3.221006 -1.610503 -1.610503 0.000000 4466 2 1 1 0 0.000000 0.000000 0.000000 0.000000 4467 2 1 0 1 0.000000 0.000000 0.000000 0.000000 4468 2 0 2 0 -3.221000 -1.610500 -1.610500 0.000000 4469 2 0 1 1 0.000000 0.000000 0.000000 0.000000 4470 2 0 0 2 -3.221012 -1.610506 -1.610506 0.000000 4471 4472 int_init: cando_txs set to always be F 4473 NWChem TDDFT Module 4474 ------------------- 4475 4476 4477 General Information 4478 ------------------- 4479 No. of orbitals : 30 4480 Alpha orbitals : 15 4481 Beta orbitals : 15 4482 Alpha frozen cores : 0 4483 Beta frozen cores : 0 4484 Alpha frozen virtuals : 0 4485 Beta frozen virtuals : 0 4486 Spin multiplicity : 1 4487 Number of AO functions : 15 4488 Use of symmetry is : off 4489 Symmetry adaption is : on 4490 Schwarz screening : 0.10D-07 4491 4492 XC Information 4493 -------------- 4494 Hartree-Fock (Exact) Exchange 1.00 4495 CAM-Becke88 Exchange Functional 1.00 4496 4497 TDDFT Information 4498 ----------------- 4499 Calculation type : Tamm-Dancoff TDDFT 4500 Wavefunction type : Restricted singlets & triplets 4501 No. of electrons : 10 4502 Alpha electrons : 5 4503 Beta electrons : 5 4504 No. of roots : 1 4505 Max subspacesize : 4200 4506 Max iterations : 100 4507 Target root : 1 4508 Target symmetry : none 4509 Symmetry restriction : off 4510 Algorithm : Optimal 4511 Davidson threshold : 0.10D-03 4512 4513 Memory Information 4514 ------------------ 4515 Available GA space size is 26214175 doubles 4516 Available MA space size is 26213876 doubles 4517 Length of a trial vector is 50 4518 Algorithm : Incore multiple tensor contraction 4519 Estimated peak GA usage is 632525 doubles 4520 Estimated peak MA usage is 600 doubles 4521 4522 1 smallest eigenvalue differences (eV) 4523-------------------------------------------------------- 4524 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4525-------------------------------------------------------- 4526 1 1 5 6 b3g -0.601 0.925 41.515 4527-------------------------------------------------------- 4528 4529 Entering Davidson iterations 4530 Restricted singlet excited states 4531 4532 Iter NTrls NConv DeltaV DeltaE Time 4533 ---- ------ ------ --------- --------- --------- 4534 1 1 0 0.14E-01 0.10+100 0.1 4535 2 2 0 0.26E-01 0.54E-03 0.1 4536 3 3 0 0.14E-02 0.49E-02 0.1 4537 4 4 1 0.35E-09 0.58E-07 0.1 4538 ---- ------ ------ --------- --------- --------- 4539 Convergence criterion met 4540 4541 Ground state ag -128.473510609389 a.u. 4542 4543 ---------------------------------------------------------------------------- 4544 Root 1 singlet b3g 1.263224065 a.u. 34.3741 eV 4545 ---------------------------------------------------------------------------- 4546 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 4547 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 4548 Transition Moments YY 0.00000 YZ 0.00052 ZZ 0.00000 4549 Dipole Oscillator Strength 0.00000 4550 4551 Occ. 3 b1u --- Virt. 8 b2u 0.70649 4552 Occ. 5 b2u --- Virt. 6 b1u -0.70772 4553 4554 Target root = 1 4555 Target symmetry = none 4556 Ground state energy = -128.473510609389 4557 Excitation energy = 1.263224064894 4558 Excited state energy = -127.210286544495 4559 4560 4561 1 smallest eigenvalue differences (eV) 4562-------------------------------------------------------- 4563 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4564-------------------------------------------------------- 4565 1 1 5 6 b3g -0.601 0.925 41.515 4566-------------------------------------------------------- 4567 4568 Entering Davidson iterations 4569 Restricted triplet excited states 4570 4571 Iter NTrls NConv DeltaV DeltaE Time 4572 ---- ------ ------ --------- --------- --------- 4573 1 1 0 0.29E-01 0.10+100 0.1 4574 2 2 0 0.46E-01 0.27E-01 0.1 4575 3 3 0 0.30E-02 0.59E-03 0.1 4576 4 4 1 0.40E-09 0.30E-06 0.1 4577 ---- ------ ------ --------- --------- --------- 4578 Convergence criterion met 4579 4580 Ground state ag -128.473510609389 a.u. 4581 4582 ---------------------------------------------------------------------------- 4583 Root 1 triplet b3g 1.207424220 a.u. 32.8557 eV 4584 ---------------------------------------------------------------------------- 4585 Transition Moments Spin forbidden 4586 Oscillator Strength Spin forbidden 4587 4588 Occ. 3 b1u --- Virt. 8 b2u -0.70698 4589 Occ. 5 b2u --- Virt. 6 b1u -0.70722 4590 4591 Target root = 1 4592 Target symmetry = none 4593 Ground state energy = -128.473510609389 4594 Excitation energy = 1.207424219797 4595 Excited state energy = -127.266086389592 4596 4597 4598 Task times cpu: 1.2s wall: 1.2s 4599 4600 4601 NWChem Input Module 4602 ------------------- 4603 4604 4605 4606 NWChem DFT Module 4607 ----------------- 4608 4609 4610 4611 4612 Summary of "ao basis" -> "ao basis" (cartesian) 4613 ------------------------------------------------------------------------------ 4614 Tag Description Shells Functions and Types 4615 ---------------- ------------------------------ ------ --------------------- 4616 Ne user specified 6 15 3s2p1d 4617 4618 4619 Symmetry analysis of basis 4620 -------------------------- 4621 4622 ag 6 4623 au 0 4624 b1g 1 4625 b1u 2 4626 b2g 1 4627 b2u 2 4628 b3g 1 4629 b3u 2 4630 4631 int_init: cando_txs set to always be F 4632 Caching 1-el integrals 4633 4634 General Information 4635 ------------------- 4636 SCF calculation type: DFT 4637 Wavefunction type: closed shell. 4638 No. of atoms : 5 4639 No. of electrons : 10 4640 Alpha electrons : 5 4641 Beta electrons : 5 4642 Charge : 0 4643 Spin multiplicity: 1 4644 Use of symmetry is: off; symmetry adaption is: on 4645 Maximum number of iterations: 30 4646 This is a Direct SCF calculation. 4647 AO basis - number of functions: 15 4648 number of shells: 6 4649 Convergence on energy requested: 1.00D-06 4650 Convergence on density requested: 1.00D-05 4651 Convergence on gradient requested: 5.00D-04 4652 4653 XC Information 4654 -------------- 4655 Hartree-Fock (Exact) Exchange 1.000 4656 CAM-LSD Exchange Functional 1.000 local 4657 4658 Range-Separation Parameters 4659 --------------------------- 4660 Alpha : 0.50 4661 Beta : 0.50 4662 Gamma : 0.30 4663 Short-Range HF : F 4664 4665 Grid Information 4666 ---------------- 4667 Grid used for XC integration: medium 4668 Radial quadrature: Mura-Knowles 4669 Angular quadrature: Lebedev. 4670 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 4671 --- ---------- --------- --------- --------- 4672 bq 0.00 0 0.0 0 4673 Ne 0.50 49 3.0 434 4674 Grid pruning is: on 4675 Number of quadrature shells: 49 4676 Spatial weights used: Erf1 4677 4678 Convergence Information 4679 ----------------------- 4680 Convergence aids based upon iterative change in 4681 total energy or number of iterations. 4682 Levelshifting, if invoked, occurs when the 4683 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 4684 DIIS, if invoked, will attempt to extrapolate 4685 using up to (NFOCK): 10 stored Fock matrices. 4686 4687 Damping( 0%) Levelshifting(0.5) DIIS 4688 --------------- ------------------- --------------- 4689 dE on: start ASAP start 4690 dE off: 2 iters 30 iters 30 iters 4691 4692 4693 Screening Tolerance Information 4694 ------------------------------- 4695 Density screening/tol_rho: 1.00D-10 4696 AO Gaussian exp screening on grid/accAOfunc: 14 4697 CD Gaussian exp screening on grid/accCDfunc: 20 4698 XC Gaussian exp screening on grid/accXCfunc: 20 4699 Schwarz screening/accCoul: 1.00D-08 4700 4701 4702 Superposition of Atomic Density Guess 4703 ------------------------------------- 4704 4705 Sum of atomic energies: -128.50462544 4706 4707 Non-variational initial energy 4708 ------------------------------ 4709 4710 Total energy = -128.504625 4711 1-e energy = -182.542959 4712 2-e energy = 54.038334 4713 HOMO = -0.852608 4714 LUMO = 1.078252 4715 4716 4717 Symmetry analysis of molecular orbitals - initial 4718 ------------------------------------------------- 4719 4720 Numbering of irreducible representations: 4721 4722 1 ag 2 au 3 b1g 4 b1u 5 b2g 4723 6 b2u 7 b3g 8 b3u 4724 4725 Orbital symmetries: 4726 4727 1 ag 2 ag 3 b1u 4 b3u 5 b2u 4728 6 b1u 7 b3u 8 b2u 9 ag 10 ag 4729 11 b2g 12 b3g 13 b1g 14 ag 15 ag 4730 4731 Time after variat. SCF: 10.8 4732 Time prior to 1st pass: 10.8 4733 4734 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 4735 Record size in doubles = 12289 No. of grid_pts per rec = 3070 4736 Max. records in memory = 9 Max. recs in file = ********* 4737 4738 4739 Memory utilization after 1st SCF pass: 4740 Heap Space remaining (MW): 13.00 12996024 4741 Stack Space remaining (MW): 13.11 13106992 4742 4743 convergence iter energy DeltaE RMS-Dens Diis-err time 4744 ---------------- ----- ----------------- --------- --------- --------- ------ 4745 d= 0,ls=0.0,diis 1 -128.0376836176 -1.28D+02 5.75D-03 7.64D-02 10.9 4746 d= 0,ls=0.0,diis 2 -128.0387044989 -1.02D-03 2.68D-03 6.06D-03 10.9 4747 d= 0,ls=0.0,diis 3 -128.0390593795 -3.55D-04 8.09D-04 1.11D-03 10.9 4748 d= 0,ls=0.0,diis 4 -128.0391346722 -7.53D-05 2.57D-05 2.32D-07 11.0 4749 d= 0,ls=0.0,diis 5 -128.0391346918 -1.96D-08 6.25D-07 9.66D-10 11.0 4750 4751 4752 Total DFT energy = -128.039134691797 4753 One electron energy = -182.294822449608 4754 Coulomb energy = 65.812552143803 4755 Exchange-Corr. energy = -11.556864385992 4756 Nuclear repulsion energy = 0.000000000000 4757 4758 Numeric. integr. density = 9.999999361831 4759 4760 Total iterative time = 0.2s 4761 4762 4763 4764 Occupations of the irreducible representations 4765 ---------------------------------------------- 4766 4767 irrep alpha beta 4768 -------- -------- -------- 4769 ag 2.0 2.0 4770 au 0.0 0.0 4771 b1g 0.0 0.0 4772 b1u 1.0 1.0 4773 b2g 0.0 0.0 4774 b2u 1.0 1.0 4775 b3g 0.0 0.0 4776 b3u 1.0 1.0 4777 4778 4779 DFT Final Molecular Orbital Analysis 4780 ------------------------------------ 4781 4782 Vector 1 Occ=2.000000D+00 E=-3.157369D+01 Symmetry=ag 4783 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 4784 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4785 ----- ------------ --------------- ----- ------------ --------------- 4786 1 0.999014 5 Ne s 4787 4788 Vector 2 Occ=2.000000D+00 E=-1.680500D+00 Symmetry=ag 4789 MO Center= 1.6D-16, -1.9D-12, 1.8D-16, r^2= 2.7D-01 4790 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4791 ----- ------------ --------------- ----- ------------ --------------- 4792 2 0.565792 5 Ne s 3 0.517484 5 Ne s 4793 1 -0.258885 5 Ne s 4794 4795 Vector 3 Occ=2.000000D+00 E=-7.249513D-01 Symmetry=b1u 4796 MO Center= 5.2D-17, -1.7D-12, -2.1D-16, r^2= 3.6D-01 4797 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4798 ----- ------------ --------------- ----- ------------ --------------- 4799 6 0.802367 5 Ne pz 9 0.333086 5 Ne pz 4800 4801 Vector 4 Occ=2.000000D+00 E=-7.249495D-01 Symmetry=b3u 4802 MO Center= -1.7D-16, -2.6D-27, 2.6D-26, r^2= 3.6D-01 4803 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4804 ----- ------------ --------------- ----- ------------ --------------- 4805 4 0.802368 5 Ne px 7 0.333084 5 Ne px 4806 4807 Vector 5 Occ=2.000000D+00 E=-7.249476D-01 Symmetry=b2u 4808 MO Center= -6.4D-18, 2.0D-12, 1.1D-17, r^2= 3.6D-01 4809 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4810 ----- ------------ --------------- ----- ------------ --------------- 4811 5 0.802370 5 Ne py 8 0.333082 5 Ne py 4812 4813 Vector 6 Occ=0.000000D+00 E= 1.011312D+00 Symmetry=b1u 4814 MO Center= 5.0D-18, -3.8D-12, 2.3D-16, r^2= 1.1D+00 4815 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4816 ----- ------------ --------------- ----- ------------ --------------- 4817 9 1.075056 5 Ne pz 6 -0.789239 5 Ne pz 4818 4819 Vector 7 Occ=0.000000D+00 E= 1.011319D+00 Symmetry=b3u 4820 MO Center= 1.4D-17, 4.4D-29, -1.3D-28, r^2= 1.1D+00 4821 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4822 ----- ------------ --------------- ----- ------------ --------------- 4823 7 1.075056 5 Ne px 4 -0.789238 5 Ne px 4824 4825 Vector 8 Occ=0.000000D+00 E= 1.011326D+00 Symmetry=b2u 4826 MO Center= 1.6D-17, 4.9D-10, -1.1D-17, r^2= 1.1D+00 4827 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4828 ----- ------------ --------------- ----- ------------ --------------- 4829 8 1.075057 5 Ne py 5 -0.789236 5 Ne py 4830 4831 Vector 9 Occ=0.000000D+00 E= 1.278865D+00 Symmetry=ag 4832 MO Center= 7.9D-26, -4.8D-10, -2.7D-16, r^2= 9.3D-01 4833 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4834 ----- ------------ --------------- ----- ------------ --------------- 4835 3 2.654988 5 Ne s 2 -1.473788 5 Ne s 4836 10 -0.564258 5 Ne dxx 13 -0.564259 5 Ne dyy 4837 15 -0.564257 5 Ne dzz 4838 4839 Vector 10 Occ=0.000000D+00 E= 2.911792D+00 Symmetry=ag 4840 MO Center= -4.7D-23, 1.6D-12, -2.5D-18, r^2= 4.1D-01 4841 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4842 ----- ------------ --------------- ----- ------------ --------------- 4843 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx 4844 13 -0.258817 5 Ne dyy 4845 4846 Vector 11 Occ=0.000000D+00 E= 2.911793D+00 Symmetry=b2g 4847 MO Center= -5.7D-17, -3.2D-26, -1.6D-26, r^2= 4.1D-01 4848 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4849 ----- ------------ --------------- ----- ------------ --------------- 4850 12 1.732051 5 Ne dxz 4851 4852 Vector 12 Occ=0.000000D+00 E= 2.911795D+00 Symmetry=b3g 4853 MO Center= -3.1D-21, 5.5D-12, 3.3D-19, r^2= 4.1D-01 4854 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4855 ----- ------------ --------------- ----- ------------ --------------- 4856 14 1.732051 5 Ne dyz 4857 4858 Vector 13 Occ=0.000000D+00 E= 2.911796D+00 Symmetry=b1g 4859 MO Center= -9.9D-18, -5.7D-26, 5.5D-27, r^2= 4.1D-01 4860 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4861 ----- ------------ --------------- ----- ------------ --------------- 4862 11 1.732051 5 Ne dxy 4863 4864 Vector 14 Occ=0.000000D+00 E= 2.911797D+00 Symmetry=ag 4865 MO Center= -9.6D-20, 2.2D-11, 2.3D-17, r^2= 4.1D-01 4866 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4867 ----- ------------ --------------- ----- ------------ --------------- 4868 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx 4869 15 -0.258821 5 Ne dzz 4870 4871 Vector 15 Occ=0.000000D+00 E= 5.149414D+00 Symmetry=ag 4872 MO Center= -1.3D-27, -2.7D-11, 4.6D-17, r^2= 5.5D-01 4873 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 4874 ----- ------------ --------------- ----- ------------ --------------- 4875 3 2.618954 5 Ne s 10 -1.409316 5 Ne dxx 4876 13 -1.409317 5 Ne dyy 15 -1.409316 5 Ne dzz 4877 1 -0.440522 5 Ne s 2 0.413056 5 Ne s 4878 4879 4880 center of mass 4881 -------------- 4882 x = 0.00000000 y = 0.00000000 z = 0.00000000 4883 4884 moments of inertia (a.u.) 4885 ------------------ 4886 0.000000000000 0.000000000000 0.000000000000 4887 0.000000000000 0.000000000000 0.000000000000 4888 0.000000000000 0.000000000000 0.000000000000 4889 4890 Multipole analysis of the density 4891 --------------------------------- 4892 4893 L x y z total alpha beta nuclear 4894 - - - - ----- ----- ---- ------- 4895 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 4896 4897 1 1 0 0 0.000000 0.000000 0.000000 0.000000 4898 1 0 1 0 0.000000 0.000000 0.000000 0.000000 4899 1 0 0 1 0.000000 0.000000 0.000000 0.000000 4900 4901 2 2 0 0 -3.217186 -1.608593 -1.608593 0.000000 4902 2 1 1 0 0.000000 0.000000 0.000000 0.000000 4903 2 1 0 1 0.000000 0.000000 0.000000 0.000000 4904 2 0 2 0 -3.217181 -1.608590 -1.608590 0.000000 4905 2 0 1 1 0.000000 0.000000 0.000000 0.000000 4906 2 0 0 2 -3.217192 -1.608596 -1.608596 0.000000 4907 4908 int_init: cando_txs set to always be F 4909 NWChem TDDFT Module 4910 ------------------- 4911 4912 4913 General Information 4914 ------------------- 4915 No. of orbitals : 30 4916 Alpha orbitals : 15 4917 Beta orbitals : 15 4918 Alpha frozen cores : 0 4919 Beta frozen cores : 0 4920 Alpha frozen virtuals : 0 4921 Beta frozen virtuals : 0 4922 Spin multiplicity : 1 4923 Number of AO functions : 15 4924 Use of symmetry is : off 4925 Symmetry adaption is : on 4926 Schwarz screening : 0.10D-07 4927 4928 XC Information 4929 -------------- 4930 Hartree-Fock (Exact) Exchange 1.00 4931 CAM-LSD Exchange Functional 1.00 local 4932 4933 TDDFT Information 4934 ----------------- 4935 Calculation type : Tamm-Dancoff TDDFT 4936 Wavefunction type : Restricted singlets & triplets 4937 No. of electrons : 10 4938 Alpha electrons : 5 4939 Beta electrons : 5 4940 No. of roots : 1 4941 Max subspacesize : 4200 4942 Max iterations : 100 4943 Target root : 1 4944 Target symmetry : none 4945 Symmetry restriction : off 4946 Algorithm : Optimal 4947 Davidson threshold : 0.10D-03 4948 4949 Memory Information 4950 ------------------ 4951 Available GA space size is 26214175 doubles 4952 Available MA space size is 26213876 doubles 4953 Length of a trial vector is 50 4954 Algorithm : Incore multiple tensor contraction 4955 Estimated peak GA usage is 632525 doubles 4956 Estimated peak MA usage is 600 doubles 4957 4958 1 smallest eigenvalue differences (eV) 4959-------------------------------------------------------- 4960 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 4961-------------------------------------------------------- 4962 1 1 5 6 b3g -0.725 1.011 47.246 4963-------------------------------------------------------- 4964 4965 Entering Davidson iterations 4966 Restricted singlet excited states 4967 4968 Iter NTrls NConv DeltaV DeltaE Time 4969 ---- ------ ------ --------- --------- --------- 4970 1 1 0 0.17E-01 0.10+100 0.1 4971 2 2 0 0.59E-01 0.19E-02 0.1 4972 3 3 0 0.74E-03 0.86E-02 0.1 4973 4 4 1 0.23E-09 0.17E-07 0.1 4974 ---- ------ ------ --------- --------- --------- 4975 Convergence criterion met 4976 4977 Ground state ag -128.039134691797 a.u. 4978 4979 ---------------------------------------------------------------------------- 4980 Root 1 singlet b3g 1.280893701 a.u. 34.8549 eV 4981 ---------------------------------------------------------------------------- 4982 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 4983 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 4984 Transition Moments YY 0.00000 YZ 0.00027 ZZ 0.00000 4985 Dipole Oscillator Strength 0.00000 4986 4987 Occ. 3 b1u --- Virt. 8 b2u 0.70679 4988 Occ. 5 b2u --- Virt. 6 b1u -0.70743 4989 4990 Target root = 1 4991 Target symmetry = none 4992 Ground state energy = -128.039134691797 4993 Excitation energy = 1.280893701435 4994 Excited state energy = -126.758240990362 4995 4996 4997 1 smallest eigenvalue differences (eV) 4998-------------------------------------------------------- 4999 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5000-------------------------------------------------------- 5001 1 1 5 6 b3g -0.725 1.011 47.246 5002-------------------------------------------------------- 5003 5004 Entering Davidson iterations 5005 Restricted triplet excited states 5006 5007 Iter NTrls NConv DeltaV DeltaE Time 5008 ---- ------ ------ --------- --------- --------- 5009 1 1 0 0.25E-01 0.10+100 0.1 5010 2 2 0 0.99E-01 0.20E-01 0.1 5011 3 3 0 0.12E-01 0.26E-02 0.1 5012 4 4 1 0.70E-10 0.46E-05 0.1 5013 ---- ------ ------ --------- --------- --------- 5014 Convergence criterion met 5015 5016 Ground state ag -128.039134691797 a.u. 5017 5018 ---------------------------------------------------------------------------- 5019 Root 1 triplet b3g 1.235245298 a.u. 33.6127 eV 5020 ---------------------------------------------------------------------------- 5021 Transition Moments Spin forbidden 5022 Oscillator Strength Spin forbidden 5023 5024 Occ. 3 b1u --- Virt. 8 b2u -0.70695 5025 Occ. 5 b2u --- Virt. 6 b1u -0.70725 5026 5027 Target root = 1 5028 Target symmetry = none 5029 Ground state energy = -128.039134691797 5030 Excitation energy = 1.235245298122 5031 Excited state energy = -126.803889393674 5032 5033 5034 Task times cpu: 0.9s wall: 0.9s 5035 5036 5037 NWChem Input Module 5038 ------------------- 5039 5040 5041 5042 NWChem DFT Module 5043 ----------------- 5044 5045 5046 5047 5048 Summary of "ao basis" -> "ao basis" (cartesian) 5049 ------------------------------------------------------------------------------ 5050 Tag Description Shells Functions and Types 5051 ---------------- ------------------------------ ------ --------------------- 5052 Ne user specified 6 15 3s2p1d 5053 5054 5055 Symmetry analysis of basis 5056 -------------------------- 5057 5058 ag 6 5059 au 0 5060 b1g 1 5061 b1u 2 5062 b2g 1 5063 b2u 2 5064 b3g 1 5065 b3u 2 5066 5067 Caching 1-el integrals 5068 5069 General Information 5070 ------------------- 5071 SCF calculation type: DFT 5072 Wavefunction type: closed shell. 5073 No. of atoms : 5 5074 No. of electrons : 10 5075 Alpha electrons : 5 5076 Beta electrons : 5 5077 Charge : 0 5078 Spin multiplicity: 1 5079 Use of symmetry is: off; symmetry adaption is: on 5080 Maximum number of iterations: 30 5081 AO basis - number of functions: 15 5082 number of shells: 6 5083 Convergence on energy requested: 1.00D-06 5084 Convergence on density requested: 1.00D-05 5085 Convergence on gradient requested: 5.00D-04 5086 5087 XC Information 5088 -------------- 5089 Gill 1996 Exchange Functional 1.000 5090 5091 Grid Information 5092 ---------------- 5093 Grid used for XC integration: medium 5094 Radial quadrature: Mura-Knowles 5095 Angular quadrature: Lebedev. 5096 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 5097 --- ---------- --------- --------- --------- 5098 bq 0.00 0 0.0 0 5099 Ne 0.50 49 3.0 434 5100 Grid pruning is: on 5101 Number of quadrature shells: 49 5102 Spatial weights used: Erf1 5103 5104 Convergence Information 5105 ----------------------- 5106 Convergence aids based upon iterative change in 5107 total energy or number of iterations. 5108 Levelshifting, if invoked, occurs when the 5109 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 5110 DIIS, if invoked, will attempt to extrapolate 5111 using up to (NFOCK): 10 stored Fock matrices. 5112 5113 Damping( 0%) Levelshifting(0.5) DIIS 5114 --------------- ------------------- --------------- 5115 dE on: start ASAP start 5116 dE off: 2 iters 30 iters 30 iters 5117 5118 5119 Screening Tolerance Information 5120 ------------------------------- 5121 Density screening/tol_rho: 1.00D-10 5122 AO Gaussian exp screening on grid/accAOfunc: 14 5123 CD Gaussian exp screening on grid/accCDfunc: 20 5124 XC Gaussian exp screening on grid/accXCfunc: 20 5125 Schwarz screening/accCoul: 1.00D-08 5126 5127 5128 Superposition of Atomic Density Guess 5129 ------------------------------------- 5130 5131 Sum of atomic energies: -128.50462544 5132 5133 Non-variational initial energy 5134 ------------------------------ 5135 5136 Total energy = -128.504625 5137 1-e energy = -182.542959 5138 2-e energy = 54.038334 5139 HOMO = -0.852608 5140 LUMO = 1.078252 5141 5142 5143 Symmetry analysis of molecular orbitals - initial 5144 ------------------------------------------------- 5145 5146 Numbering of irreducible representations: 5147 5148 1 ag 2 au 3 b1g 4 b1u 5 b2g 5149 6 b2u 7 b3g 8 b3u 5150 5151 Orbital symmetries: 5152 5153 1 ag 2 ag 3 b1u 4 b3u 5 b2u 5154 6 b1u 7 b3u 8 b2u 9 ag 10 ag 5155 11 b2g 12 b3g 13 b1g 14 ag 15 ag 5156 5157 Time after variat. SCF: 11.7 5158 Time prior to 1st pass: 11.7 5159 5160 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 5161 Record size in doubles = 12289 No. of grid_pts per rec = 3070 5162 Max. records in memory = 9 Max. recs in file = ********* 5163 5164 5165 Memory utilization after 1st SCF pass: 5166 Heap Space remaining (MW): 13.00 12995161 5167 Stack Space remaining (MW): 13.11 13106992 5168 5169 convergence iter energy DeltaE RMS-Dens Diis-err time 5170 ---------------- ----- ----------------- --------- --------- --------- ------ 5171 d= 0,ls=0.0,diis 1 -128.5597862921 -1.29D+02 9.36D-03 9.03D-02 11.8 5172 d= 0,ls=0.0,diis 2 -128.5601951711 -4.09D-04 5.98D-03 1.98D-02 11.9 5173 d= 0,ls=0.0,diis 3 -128.5608888796 -6.94D-04 2.50D-03 9.90D-03 11.9 5174 d= 0,ls=0.0,diis 4 -128.5616007812 -7.12D-04 5.75D-06 6.89D-08 12.0 5175 d= 0,ls=0.0,diis 5 -128.5616007856 -4.49D-09 2.84D-07 1.15D-10 12.0 5176 5177 5178 Total DFT energy = -128.561600785637 5179 One electron energy = -182.303464327273 5180 Coulomb energy = 65.822610600433 5181 Exchange-Corr. energy = -12.080747058797 5182 Nuclear repulsion energy = 0.000000000000 5183 5184 Numeric. integr. density = 9.999999362391 5185 5186 Total iterative time = 0.3s 5187 5188 5189 5190 Occupations of the irreducible representations 5191 ---------------------------------------------- 5192 5193 irrep alpha beta 5194 -------- -------- -------- 5195 ag 2.0 2.0 5196 au 0.0 0.0 5197 b1g 0.0 0.0 5198 b1u 1.0 1.0 5199 b2g 0.0 0.0 5200 b2u 1.0 1.0 5201 b3g 0.0 0.0 5202 b3u 1.0 1.0 5203 5204 5205 DFT Final Molecular Orbital Analysis 5206 ------------------------------------ 5207 5208 Vector 1 Occ=2.000000D+00 E=-3.049040D+01 Symmetry=ag 5209 MO Center= 2.0D-19, 4.8D-12, -6.5D-21, r^2= 9.5D-03 5210 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5211 ----- ------------ --------------- ----- ------------ --------------- 5212 1 0.999101 5 Ne s 5213 5214 Vector 2 Occ=2.000000D+00 E=-1.281859D+00 Symmetry=ag 5215 MO Center= -5.5D-35, -1.0D-28, 1.7D-35, r^2= 2.8D-01 5216 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5217 ----- ------------ --------------- ----- ------------ --------------- 5218 2 0.563882 5 Ne s 3 0.532111 5 Ne s 5219 1 -0.259775 5 Ne s 5220 5221 Vector 3 Occ=2.000000D+00 E=-4.449798D-01 Symmetry=b1u 5222 MO Center= 7.1D-18, -2.7D-09, 9.3D-17, r^2= 3.6D-01 5223 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5224 ----- ------------ --------------- ----- ------------ --------------- 5225 6 0.802482 5 Ne pz 9 0.332929 5 Ne pz 5226 5227 Vector 4 Occ=2.000000D+00 E=-4.449775D-01 Symmetry=b3u 5228 MO Center= 1.0D-16, -2.7D-09, -2.1D-17, r^2= 3.6D-01 5229 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5230 ----- ------------ --------------- ----- ------------ --------------- 5231 4 0.802484 5 Ne px 7 0.332927 5 Ne px 5232 5233 Vector 5 Occ=2.000000D+00 E=-4.449752D-01 Symmetry=b2u 5234 MO Center= -6.1D-20, -1.5D-12, -6.5D-21, r^2= 3.6D-01 5235 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5236 ----- ------------ --------------- ----- ------------ --------------- 5237 5 0.802486 5 Ne py 8 0.332924 5 Ne py 5238 5239 Vector 6 Occ=0.000000D+00 E= 8.117159D-01 Symmetry=b1u 5240 MO Center= 1.3D-33, -3.6D-25, -2.1D-20, r^2= 1.1D+00 5241 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5242 ----- ------------ --------------- ----- ------------ --------------- 5243 9 1.075104 5 Ne pz 6 -0.789122 5 Ne pz 5244 5245 Vector 7 Occ=0.000000D+00 E= 8.117231D-01 Symmetry=b3u 5246 MO Center= -6.4D-20, 3.6D-25, 2.7D-33, r^2= 1.1D+00 5247 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5248 ----- ------------ --------------- ----- ------------ --------------- 5249 7 1.075105 5 Ne px 4 -0.789120 5 Ne px 5250 5251 Vector 8 Occ=0.000000D+00 E= 8.117304D-01 Symmetry=b2u 5252 MO Center= 6.1D-26, -3.3D-12, -7.0D-27, r^2= 1.1D+00 5253 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5254 ----- ------------ --------------- ----- ------------ --------------- 5255 8 1.075106 5 Ne py 5 -0.789118 5 Ne py 5256 5257 Vector 9 Occ=0.000000D+00 E= 1.080907D+00 Symmetry=ag 5258 MO Center= -8.1D-17, -3.1D-27, -1.3D-16, r^2= 9.2D-01 5259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5260 ----- ------------ --------------- ----- ------------ --------------- 5261 3 2.613098 5 Ne s 2 -1.481216 5 Ne s 5262 10 -0.542440 5 Ne dxx 13 -0.542441 5 Ne dyy 5263 15 -0.542438 5 Ne dzz 5264 5265 Vector 10 Occ=0.000000D+00 E= 2.637918D+00 Symmetry=ag 5266 MO Center= -2.4D-17, 1.2D-29, 2.9D-17, r^2= 4.1D-01 5267 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5268 ----- ------------ --------------- ----- ------------ --------------- 5269 15 0.965932 5 Ne dzz 10 -0.707093 5 Ne dxx 5270 13 -0.258835 5 Ne dyy 5271 5272 Vector 11 Occ=0.000000D+00 E= 2.637918D+00 Symmetry=b2g 5273 MO Center= -7.1D-18, 4.3D-27, 2.2D-17, r^2= 4.1D-01 5274 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5275 ----- ------------ --------------- ----- ------------ --------------- 5276 12 1.732051 5 Ne dxz 5277 5278 Vector 12 Occ=0.000000D+00 E= 2.637920D+00 Symmetry=b3g 5279 MO Center= 6.4D-20, 2.7D-09, 1.2D-27, r^2= 4.1D-01 5280 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5281 ----- ------------ --------------- ----- ------------ --------------- 5282 14 1.732051 5 Ne dyz 5283 5284 Vector 13 Occ=0.000000D+00 E= 2.637922D+00 Symmetry=b1g 5285 MO Center= -5.9D-26, 2.7D-09, -5.2D-19, r^2= 4.1D-01 5286 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5287 ----- ------------ --------------- ----- ------------ --------------- 5288 11 1.732051 5 Ne dxy 5289 5290 Vector 14 Occ=0.000000D+00 E= 2.637922D+00 Symmetry=ag 5291 MO Center= 1.0D-18, -1.2D-28, 6.1D-18, r^2= 4.1D-01 5292 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5293 ----- ------------ --------------- ----- ------------ --------------- 5294 13 0.965920 5 Ne dyy 10 -0.707121 5 Ne dxx 5295 15 -0.258803 5 Ne dzz 5296 5297 Vector 15 Occ=0.000000D+00 E= 4.775723D+00 Symmetry=ag 5298 MO Center= 3.1D-20, -1.9D-27, 7.9D-20, r^2= 5.6D-01 5299 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5300 ----- ------------ --------------- ----- ------------ --------------- 5301 3 2.657863 5 Ne s 10 -1.417869 5 Ne dxx 5302 13 -1.417869 5 Ne dyy 15 -1.417868 5 Ne dzz 5303 1 -0.439724 5 Ne s 2 0.388355 5 Ne s 5304 5305 5306 center of mass 5307 -------------- 5308 x = 0.00000000 y = 0.00000000 z = 0.00000000 5309 5310 moments of inertia (a.u.) 5311 ------------------ 5312 0.000000000000 0.000000000000 0.000000000000 5313 0.000000000000 0.000000000000 0.000000000000 5314 0.000000000000 0.000000000000 0.000000000000 5315 5316 Multipole analysis of the density 5317 --------------------------------- 5318 5319 L x y z total alpha beta nuclear 5320 - - - - ----- ----- ---- ------- 5321 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 5322 5323 1 1 0 0 0.000000 0.000000 0.000000 0.000000 5324 1 0 1 0 0.000000 0.000000 0.000000 0.000000 5325 1 0 0 1 0.000000 0.000000 0.000000 0.000000 5326 5327 2 2 0 0 -3.218676 -1.609338 -1.609338 0.000000 5328 2 1 1 0 0.000000 0.000000 0.000000 0.000000 5329 2 1 0 1 0.000000 0.000000 0.000000 0.000000 5330 2 0 2 0 -3.218670 -1.609335 -1.609335 0.000000 5331 2 0 1 1 0.000000 0.000000 0.000000 0.000000 5332 2 0 0 2 -3.218682 -1.609341 -1.609341 0.000000 5333 5334 NWChem TDDFT Module 5335 ------------------- 5336 5337 5338 General Information 5339 ------------------- 5340 No. of orbitals : 30 5341 Alpha orbitals : 15 5342 Beta orbitals : 15 5343 Alpha frozen cores : 0 5344 Beta frozen cores : 0 5345 Alpha frozen virtuals : 0 5346 Beta frozen virtuals : 0 5347 Spin multiplicity : 1 5348 Number of AO functions : 15 5349 Use of symmetry is : off 5350 Symmetry adaption is : on 5351 Schwarz screening : 0.10D-07 5352 5353 XC Information 5354 -------------- 5355 Gill 1996 Exchange Functional 1.00 5356 5357 TDDFT Information 5358 ----------------- 5359 Calculation type : Tamm-Dancoff TDDFT 5360 Wavefunction type : Restricted singlets & triplets 5361 No. of electrons : 10 5362 Alpha electrons : 5 5363 Beta electrons : 5 5364 No. of roots : 1 5365 Max subspacesize : 4200 5366 Max iterations : 100 5367 Target root : 1 5368 Target symmetry : none 5369 Symmetry restriction : off 5370 Algorithm : Optimal 5371 Davidson threshold : 0.10D-03 5372 5373 Memory Information 5374 ------------------ 5375 Available GA space size is 26214175 doubles 5376 Available MA space size is 26213013 doubles 5377 Length of a trial vector is 50 5378 Algorithm : Incore multiple tensor contraction 5379 Estimated peak GA usage is 632525 doubles 5380 Estimated peak MA usage is 600 doubles 5381 5382 1 smallest eigenvalue differences (eV) 5383-------------------------------------------------------- 5384 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5385-------------------------------------------------------- 5386 1 1 5 6 b3g -0.445 0.812 34.196 5387-------------------------------------------------------- 5388 5389 Entering Davidson iterations 5390 Restricted singlet excited states 5391 5392 Iter NTrls NConv DeltaV DeltaE Time 5393 ---- ------ ------ --------- --------- --------- 5394 1 1 0 0.13E-01 0.10+100 0.1 5395 2 2 0 0.76E-02 0.29E-03 0.1 5396 3 3 1 0.45E-05 0.23E-04 0.1 5397 ---- ------ ------ --------- --------- --------- 5398 Convergence criterion met 5399 5400 Ground state ag -128.561600785637 a.u. 5401 5402 ---------------------------------------------------------------------------- 5403 Root 1 singlet b3g 1.256171198 a.u. 34.1822 eV 5404 ---------------------------------------------------------------------------- 5405 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 5406 Transition Moments XX 0.00001 XY 0.00000 XZ 0.00000 5407 Transition Moments YY 0.00001 YZ 0.60335 ZZ 0.00001 5408 Dipole Oscillator Strength 0.00000 5409 5410 Occ. 3 b1u --- Virt. 8 b2u -0.69439 5411 Occ. 5 b2u --- Virt. 6 b1u -0.71957 5412 5413 Target root = 1 5414 Target symmetry = none 5415 Ground state energy = -128.561600785637 5416 Excitation energy = 1.256171197569 5417 Excited state energy = -127.305429588069 5418 5419 5420 1 smallest eigenvalue differences (eV) 5421-------------------------------------------------------- 5422 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5423-------------------------------------------------------- 5424 1 1 5 6 b3g -0.445 0.812 34.196 5425-------------------------------------------------------- 5426 5427 Entering Davidson iterations 5428 Restricted triplet excited states 5429 5430 Iter NTrls NConv DeltaV DeltaE Time 5431 ---- ------ ------ --------- --------- --------- 5432 1 1 0 0.35E-01 0.10+100 0.1 5433 2 2 0 0.64E-02 0.34E-01 0.1 5434 3 3 1 0.68E-04 0.13E-04 0.1 5435 ---- ------ ------ --------- --------- --------- 5436 Convergence criterion met 5437 5438 Ground state ag -128.561600785637 a.u. 5439 5440 ---------------------------------------------------------------------------- 5441 Root 1 triplet b3g 1.189574747 a.u. 32.3700 eV 5442 ---------------------------------------------------------------------------- 5443 Transition Moments Spin forbidden 5444 Oscillator Strength Spin forbidden 5445 5446 Occ. 3 b1u --- Virt. 8 b2u -0.70700 5447 Occ. 5 b2u --- Virt. 6 b1u -0.70720 5448 5449 Target root = 1 5450 Target symmetry = none 5451 Ground state energy = -128.561600785637 5452 Excitation energy = 1.189574747439 5453 Excited state energy = -127.372026038198 5454 5455 5456 Task times cpu: 0.8s wall: 0.8s 5457 5458 5459 NWChem Input Module 5460 ------------------- 5461 5462 5463 5464 NWChem DFT Module 5465 ----------------- 5466 5467 5468 5469 5470 Summary of "ao basis" -> "ao basis" (cartesian) 5471 ------------------------------------------------------------------------------ 5472 Tag Description Shells Functions and Types 5473 ---------------- ------------------------------ ------ --------------------- 5474 Ne user specified 6 15 3s2p1d 5475 5476 5477 Symmetry analysis of basis 5478 -------------------------- 5479 5480 ag 6 5481 au 0 5482 b1g 1 5483 b1u 2 5484 b2g 1 5485 b2u 2 5486 b3g 1 5487 b3u 2 5488 5489 Caching 1-el integrals 5490 5491 General Information 5492 ------------------- 5493 SCF calculation type: DFT 5494 Wavefunction type: closed shell. 5495 No. of atoms : 5 5496 No. of electrons : 10 5497 Alpha electrons : 5 5498 Beta electrons : 5 5499 Charge : 0 5500 Spin multiplicity: 1 5501 Use of symmetry is: off; symmetry adaption is: on 5502 Maximum number of iterations: 30 5503 AO basis - number of functions: 15 5504 number of shells: 6 5505 Convergence on energy requested: 1.00D-06 5506 Convergence on density requested: 1.00D-05 5507 Convergence on gradient requested: 5.00D-04 5508 5509 XC Information 5510 -------------- 5511 PerdewBurkeErnzerhof Exchange Functional 1.000 5512 5513 Grid Information 5514 ---------------- 5515 Grid used for XC integration: medium 5516 Radial quadrature: Mura-Knowles 5517 Angular quadrature: Lebedev. 5518 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 5519 --- ---------- --------- --------- --------- 5520 bq 0.00 0 0.0 0 5521 Ne 0.50 49 3.0 434 5522 Grid pruning is: on 5523 Number of quadrature shells: 49 5524 Spatial weights used: Erf1 5525 5526 Convergence Information 5527 ----------------------- 5528 Convergence aids based upon iterative change in 5529 total energy or number of iterations. 5530 Levelshifting, if invoked, occurs when the 5531 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 5532 DIIS, if invoked, will attempt to extrapolate 5533 using up to (NFOCK): 10 stored Fock matrices. 5534 5535 Damping( 0%) Levelshifting(0.5) DIIS 5536 --------------- ------------------- --------------- 5537 dE on: start ASAP start 5538 dE off: 2 iters 30 iters 30 iters 5539 5540 5541 Screening Tolerance Information 5542 ------------------------------- 5543 Density screening/tol_rho: 1.00D-10 5544 AO Gaussian exp screening on grid/accAOfunc: 14 5545 CD Gaussian exp screening on grid/accCDfunc: 20 5546 XC Gaussian exp screening on grid/accXCfunc: 20 5547 Schwarz screening/accCoul: 1.00D-08 5548 5549 5550 Superposition of Atomic Density Guess 5551 ------------------------------------- 5552 5553 Sum of atomic energies: -128.50462544 5554 5555 Non-variational initial energy 5556 ------------------------------ 5557 5558 Total energy = -128.504625 5559 1-e energy = -182.542959 5560 2-e energy = 54.038334 5561 HOMO = -0.852608 5562 LUMO = 1.078252 5563 5564 5565 Symmetry analysis of molecular orbitals - initial 5566 ------------------------------------------------- 5567 5568 Numbering of irreducible representations: 5569 5570 1 ag 2 au 3 b1g 4 b1u 5 b2g 5571 6 b2u 7 b3g 8 b3u 5572 5573 Orbital symmetries: 5574 5575 1 ag 2 ag 3 b1u 4 b3u 5 b2u 5576 6 b1u 7 b3u 8 b2u 9 ag 10 ag 5577 11 b2g 12 b3g 13 b1g 14 ag 15 ag 5578 5579 Time after variat. SCF: 12.5 5580 Time prior to 1st pass: 12.5 5581 5582 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 5583 Record size in doubles = 12289 No. of grid_pts per rec = 3070 5584 Max. records in memory = 9 Max. recs in file = ********* 5585 5586 5587 Memory utilization after 1st SCF pass: 5588 Heap Space remaining (MW): 13.00 12995161 5589 Stack Space remaining (MW): 13.11 13106992 5590 5591 convergence iter energy DeltaE RMS-Dens Diis-err time 5592 ---------------- ----- ----------------- --------- --------- --------- ------ 5593 d= 0,ls=0.0,diis 1 -128.4837734223 -1.28D+02 1.10D-02 9.68D-02 12.6 5594 d= 0,ls=0.0,diis 2 -128.4835397719 2.34D-04 7.35D-03 3.68D-02 12.6 5595 d= 0,ls=0.0,diis 3 -128.4853515445 -1.81D-03 2.63D-03 1.10D-02 12.7 5596 d= 0,ls=0.0,diis 4 -128.4861433693 -7.92D-04 9.37D-06 1.63D-07 12.7 5597 d= 0,ls=0.0,diis 5 -128.4861433806 -1.13D-08 3.51D-07 2.03D-10 12.8 5598 5599 5600 Total DFT energy = -128.486143380607 5601 One electron energy = -182.230348235775 5602 Coulomb energy = 65.739641885650 5603 Exchange-Corr. energy = -11.995437030481 5604 Nuclear repulsion energy = 0.000000000000 5605 5606 Numeric. integr. density = 9.999999352506 5607 5608 Total iterative time = 0.3s 5609 5610 5611 5612 Occupations of the irreducible representations 5613 ---------------------------------------------- 5614 5615 irrep alpha beta 5616 -------- -------- -------- 5617 ag 2.0 2.0 5618 au 0.0 0.0 5619 b1g 0.0 0.0 5620 b1u 1.0 1.0 5621 b2g 0.0 0.0 5622 b2u 1.0 1.0 5623 b3g 0.0 0.0 5624 b3u 1.0 1.0 5625 5626 5627 DFT Final Molecular Orbital Analysis 5628 ------------------------------------ 5629 5630 Vector 1 Occ=2.000000D+00 E=-3.048173D+01 Symmetry=ag 5631 MO Center= 1.7D-19, 5.5D-14, 7.8D-20, r^2= 9.5D-03 5632 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5633 ----- ------------ --------------- ----- ------------ --------------- 5634 1 0.999119 5 Ne s 5635 5636 Vector 2 Occ=2.000000D+00 E=-1.279770D+00 Symmetry=ag 5637 MO Center= -1.8D-17, -5.1D-11, 4.5D-17, r^2= 2.8D-01 5638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5639 ----- ------------ --------------- ----- ------------ --------------- 5640 2 0.565060 5 Ne s 3 0.532277 5 Ne s 5641 1 -0.260062 5 Ne s 5642 5643 Vector 3 Occ=2.000000D+00 E=-4.423019D-01 Symmetry=b1u 5644 MO Center= -3.3D-18, -2.4D-10, -4.3D-17, r^2= 3.6D-01 5645 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5646 ----- ------------ --------------- ----- ------------ --------------- 5647 6 0.800562 5 Ne pz 9 0.335541 5 Ne pz 5648 5649 Vector 4 Occ=2.000000D+00 E=-4.422997D-01 Symmetry=b3u 5650 MO Center= 1.8D-17, -6.5D-28, 2.1D-27, r^2= 3.6D-01 5651 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5652 ----- ------------ --------------- ----- ------------ --------------- 5653 4 0.800563 5 Ne px 7 0.335539 5 Ne px 5654 5655 Vector 5 Occ=2.000000D+00 E=-4.422974D-01 Symmetry=b2u 5656 MO Center= -2.9D-18, 2.1D-10, 2.9D-18, r^2= 3.6D-01 5657 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5658 ----- ------------ --------------- ----- ------------ --------------- 5659 5 0.800565 5 Ne py 8 0.335537 5 Ne py 5660 5661 Vector 6 Occ=0.000000D+00 E= 8.026783D-01 Symmetry=b1u 5662 MO Center= -1.2D-33, -7.5D-26, 8.8D-19, r^2= 1.1D+00 5663 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5664 ----- ------------ --------------- ----- ------------ --------------- 5665 9 1.074292 5 Ne pz 6 -0.791070 5 Ne pz 5666 5667 Vector 7 Occ=0.000000D+00 E= 8.026854D-01 Symmetry=b3u 5668 MO Center= 1.4D-16, -4.9D-10, 1.6D-17, r^2= 1.1D+00 5669 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5670 ----- ------------ --------------- ----- ------------ --------------- 5671 7 1.074293 5 Ne px 4 -0.791068 5 Ne px 5672 5673 Vector 8 Occ=0.000000D+00 E= 8.026925D-01 Symmetry=b2u 5674 MO Center= -1.5D-21, -3.5D-12, 1.2D-27, r^2= 1.1D+00 5675 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5676 ----- ------------ --------------- ----- ------------ --------------- 5677 8 1.074293 5 Ne py 5 -0.791067 5 Ne py 5678 5679 Vector 9 Occ=0.000000D+00 E= 1.078193D+00 Symmetry=ag 5680 MO Center= -1.6D-16, -1.1D-09, -3.0D-18, r^2= 9.2D-01 5681 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5682 ----- ------------ --------------- ----- ------------ --------------- 5683 3 2.618899 5 Ne s 2 -1.480063 5 Ne s 5684 10 -0.545361 5 Ne dxx 13 -0.545363 5 Ne dyy 5685 15 -0.545360 5 Ne dzz 5686 5687 Vector 10 Occ=0.000000D+00 E= 2.644803D+00 Symmetry=ag 5688 MO Center= 1.4D-17, 6.6D-11, -4.1D-18, r^2= 4.1D-01 5689 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5690 ----- ------------ --------------- ----- ------------ --------------- 5691 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 5692 13 -0.258819 5 Ne dyy 5693 5694 Vector 11 Occ=0.000000D+00 E= 2.644803D+00 Symmetry=b2g 5695 MO Center= 3.3D-18, -3.1D-34, -1.6D-17, r^2= 4.1D-01 5696 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5697 ----- ------------ --------------- ----- ------------ --------------- 5698 12 1.732051 5 Ne dxz 5699 5700 Vector 12 Occ=0.000000D+00 E= 2.644805D+00 Symmetry=b3g 5701 MO Center= -3.3D-27, 2.4D-10, -3.5D-18, r^2= 4.1D-01 5702 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5703 ----- ------------ --------------- ----- ------------ --------------- 5704 14 1.732051 5 Ne dyz 5705 5706 Vector 13 Occ=0.000000D+00 E= 2.644807D+00 Symmetry=b1g 5707 MO Center= 1.2D-18, 4.9D-10, 5.3D-27, r^2= 4.1D-01 5708 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5709 ----- ------------ --------------- ----- ------------ --------------- 5710 11 1.732051 5 Ne dxy 5711 5712 Vector 14 Occ=0.000000D+00 E= 2.644807D+00 Symmetry=ag 5713 MO Center= 1.2D-17, 9.1D-10, 4.8D-18, r^2= 4.1D-01 5714 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5715 ----- ------------ --------------- ----- ------------ --------------- 5716 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx 5717 15 -0.258819 5 Ne dzz 5718 5719 Vector 15 Occ=0.000000D+00 E= 4.778551D+00 Symmetry=ag 5720 MO Center= -2.3D-19, 1.9D-12, 2.9D-20, r^2= 5.6D-01 5721 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 5722 ----- ------------ --------------- ----- ------------ --------------- 5723 3 2.652114 5 Ne s 10 -1.416747 5 Ne dxx 5724 13 -1.416748 5 Ne dyy 15 -1.416747 5 Ne dzz 5725 1 -0.439533 5 Ne s 2 0.391027 5 Ne s 5726 5727 5728 center of mass 5729 -------------- 5730 x = 0.00000000 y = 0.00000000 z = 0.00000000 5731 5732 moments of inertia (a.u.) 5733 ------------------ 5734 0.000000000000 0.000000000000 0.000000000000 5735 0.000000000000 0.000000000000 0.000000000000 5736 0.000000000000 0.000000000000 0.000000000000 5737 5738 Multipole analysis of the density 5739 --------------------------------- 5740 5741 L x y z total alpha beta nuclear 5742 - - - - ----- ----- ---- ------- 5743 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 5744 5745 1 1 0 0 0.000000 0.000000 0.000000 0.000000 5746 1 0 1 0 0.000000 0.000000 0.000000 0.000000 5747 1 0 0 1 0.000000 0.000000 0.000000 0.000000 5748 5749 2 2 0 0 -3.232463 -1.616232 -1.616232 0.000000 5750 2 1 1 0 0.000000 0.000000 0.000000 0.000000 5751 2 1 0 1 0.000000 0.000000 0.000000 0.000000 5752 2 0 2 0 -3.232457 -1.616229 -1.616229 0.000000 5753 2 0 1 1 0.000000 0.000000 0.000000 0.000000 5754 2 0 0 2 -3.232469 -1.616235 -1.616235 0.000000 5755 5756 NWChem TDDFT Module 5757 ------------------- 5758 5759 5760 General Information 5761 ------------------- 5762 No. of orbitals : 30 5763 Alpha orbitals : 15 5764 Beta orbitals : 15 5765 Alpha frozen cores : 0 5766 Beta frozen cores : 0 5767 Alpha frozen virtuals : 0 5768 Beta frozen virtuals : 0 5769 Spin multiplicity : 1 5770 Number of AO functions : 15 5771 Use of symmetry is : off 5772 Symmetry adaption is : on 5773 Schwarz screening : 0.10D-07 5774 5775 XC Information 5776 -------------- 5777 PerdewBurkeErnzerhof Exchange Functional 1.00 5778 5779 TDDFT Information 5780 ----------------- 5781 Calculation type : Tamm-Dancoff TDDFT 5782 Wavefunction type : Restricted singlets & triplets 5783 No. of electrons : 10 5784 Alpha electrons : 5 5785 Beta electrons : 5 5786 No. of roots : 1 5787 Max subspacesize : 4200 5788 Max iterations : 100 5789 Target root : 1 5790 Target symmetry : none 5791 Symmetry restriction : off 5792 Algorithm : Optimal 5793 Davidson threshold : 0.10D-03 5794 5795 Memory Information 5796 ------------------ 5797 Available GA space size is 26214175 doubles 5798 Available MA space size is 26213013 doubles 5799 Length of a trial vector is 50 5800 Algorithm : Incore multiple tensor contraction 5801 Estimated peak GA usage is 632525 doubles 5802 Estimated peak MA usage is 600 doubles 5803 5804 1 smallest eigenvalue differences (eV) 5805-------------------------------------------------------- 5806 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5807-------------------------------------------------------- 5808 1 1 5 6 b3g -0.442 0.803 33.878 5809-------------------------------------------------------- 5810 5811 Entering Davidson iterations 5812 Restricted singlet excited states 5813 5814 Iter NTrls NConv DeltaV DeltaE Time 5815 ---- ------ ------ --------- --------- --------- 5816 1 1 0 0.15E-01 0.10+100 0.1 5817 2 2 0 0.10E-01 0.57E-02 0.1 5818 3 3 1 0.37E-05 0.38E-04 0.1 5819 ---- ------ ------ --------- --------- --------- 5820 Convergence criterion met 5821 5822 Ground state ag -128.486143380607 a.u. 5823 5824 ---------------------------------------------------------------------------- 5825 Root 1 singlet b3g 1.244985031 a.u. 33.8778 eV 5826 ---------------------------------------------------------------------------- 5827 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 5828 Transition Moments XX -0.00001 XY 0.00000 XZ 0.00000 5829 Transition Moments YY -0.00001 YZ -0.00050 ZZ 0.00000 5830 Dipole Oscillator Strength 0.00000 5831 5832 Occ. 3 b1u --- Virt. 8 b2u -0.70652 5833 Occ. 5 b2u --- Virt. 6 b1u 0.70770 5834 5835 Target root = 1 5836 Target symmetry = none 5837 Ground state energy = -128.486143380607 5838 Excitation energy = 1.244985030528 5839 Excited state energy = -127.241158350079 5840 5841 5842 1 smallest eigenvalue differences (eV) 5843-------------------------------------------------------- 5844 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 5845-------------------------------------------------------- 5846 1 1 5 6 b3g -0.442 0.803 33.878 5847-------------------------------------------------------- 5848 5849 Entering Davidson iterations 5850 Restricted triplet excited states 5851 5852 Iter NTrls NConv DeltaV DeltaE Time 5853 ---- ------ ------ --------- --------- --------- 5854 1 1 0 0.29E-01 0.10+100 0.1 5855 2 2 0 0.57E-02 0.28E-01 0.1 5856 3 3 1 0.68E-04 0.97E-05 0.1 5857 ---- ------ ------ --------- --------- --------- 5858 Convergence criterion met 5859 5860 Ground state ag -128.486143380607 a.u. 5861 5862 ---------------------------------------------------------------------------- 5863 Root 1 triplet b3g 1.189385206 a.u. 32.3648 eV 5864 ---------------------------------------------------------------------------- 5865 Transition Moments Spin forbidden 5866 Oscillator Strength Spin forbidden 5867 5868 Occ. 3 b1u --- Virt. 8 b2u -0.70698 5869 Occ. 5 b2u --- Virt. 6 b1u -0.70722 5870 5871 Target root = 1 5872 Target symmetry = none 5873 Ground state energy = -128.486143380607 5874 Excitation energy = 1.189385205613 5875 Excited state energy = -127.296758174994 5876 5877 5878 Task times cpu: 0.8s wall: 0.8s 5879 5880 5881 NWChem Input Module 5882 ------------------- 5883 5884 5885 5886 NWChem DFT Module 5887 ----------------- 5888 5889 5890 5891 5892 Summary of "ao basis" -> "ao basis" (cartesian) 5893 ------------------------------------------------------------------------------ 5894 Tag Description Shells Functions and Types 5895 ---------------- ------------------------------ ------ --------------------- 5896 Ne user specified 6 15 3s2p1d 5897 5898 5899 Symmetry analysis of basis 5900 -------------------------- 5901 5902 ag 6 5903 au 0 5904 b1g 1 5905 b1u 2 5906 b2g 1 5907 b2u 2 5908 b3g 1 5909 b3u 2 5910 5911 Caching 1-el integrals 5912 5913 General Information 5914 ------------------- 5915 SCF calculation type: DFT 5916 Wavefunction type: closed shell. 5917 No. of atoms : 5 5918 No. of electrons : 10 5919 Alpha electrons : 5 5920 Beta electrons : 5 5921 Charge : 0 5922 Spin multiplicity: 1 5923 Use of symmetry is: off; symmetry adaption is: on 5924 Maximum number of iterations: 30 5925 AO basis - number of functions: 15 5926 number of shells: 6 5927 Convergence on energy requested: 1.00D-06 5928 Convergence on density requested: 1.00D-05 5929 Convergence on gradient requested: 5.00D-04 5930 5931 XC Information 5932 -------------- 5933 RevPBE Exchange Functional 1.000 5934 5935 Grid Information 5936 ---------------- 5937 Grid used for XC integration: medium 5938 Radial quadrature: Mura-Knowles 5939 Angular quadrature: Lebedev. 5940 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 5941 --- ---------- --------- --------- --------- 5942 bq 0.00 0 0.0 0 5943 Ne 0.50 49 3.0 434 5944 Grid pruning is: on 5945 Number of quadrature shells: 49 5946 Spatial weights used: Erf1 5947 5948 Convergence Information 5949 ----------------------- 5950 Convergence aids based upon iterative change in 5951 total energy or number of iterations. 5952 Levelshifting, if invoked, occurs when the 5953 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 5954 DIIS, if invoked, will attempt to extrapolate 5955 using up to (NFOCK): 10 stored Fock matrices. 5956 5957 Damping( 0%) Levelshifting(0.5) DIIS 5958 --------------- ------------------- --------------- 5959 dE on: start ASAP start 5960 dE off: 2 iters 30 iters 30 iters 5961 5962 5963 Screening Tolerance Information 5964 ------------------------------- 5965 Density screening/tol_rho: 1.00D-10 5966 AO Gaussian exp screening on grid/accAOfunc: 14 5967 CD Gaussian exp screening on grid/accCDfunc: 20 5968 XC Gaussian exp screening on grid/accXCfunc: 20 5969 Schwarz screening/accCoul: 1.00D-08 5970 5971 5972 Superposition of Atomic Density Guess 5973 ------------------------------------- 5974 5975 Sum of atomic energies: -128.50462544 5976 5977 Non-variational initial energy 5978 ------------------------------ 5979 5980 Total energy = -128.504625 5981 1-e energy = -182.542959 5982 2-e energy = 54.038334 5983 HOMO = -0.852608 5984 LUMO = 1.078252 5985 5986 5987 Symmetry analysis of molecular orbitals - initial 5988 ------------------------------------------------- 5989 5990 Numbering of irreducible representations: 5991 5992 1 ag 2 au 3 b1g 4 b1u 5 b2g 5993 6 b2u 7 b3g 8 b3u 5994 5995 Orbital symmetries: 5996 5997 1 ag 2 ag 3 b1u 4 b3u 5 b2u 5998 6 b1u 7 b3u 8 b2u 9 ag 10 ag 5999 11 b2g 12 b3g 13 b1g 14 ag 15 ag 6000 6001 Time after variat. SCF: 13.3 6002 Time prior to 1st pass: 13.3 6003 6004 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 6005 Record size in doubles = 12289 No. of grid_pts per rec = 3070 6006 Max. records in memory = 9 Max. recs in file = ********* 6007 6008 6009 Memory utilization after 1st SCF pass: 6010 Heap Space remaining (MW): 13.00 12995161 6011 Stack Space remaining (MW): 13.11 13106992 6012 6013 convergence iter energy DeltaE RMS-Dens Diis-err time 6014 ---------------- ----- ----------------- --------- --------- --------- ------ 6015 d= 0,ls=0.0,diis 1 -128.5522958677 -1.29D+02 1.03D-02 8.00D-02 13.3 6016 d= 0,ls=0.0,diis 2 -128.5520554666 2.40D-04 6.74D-03 3.24D-02 13.4 6017 d= 0,ls=0.0,diis 3 -128.5537450138 -1.69D-03 2.31D-03 8.48D-03 13.4 6018 d= 0,ls=0.0,diis 4 -128.5543551002 -6.10D-04 8.68D-06 1.26D-07 13.5 6019 d= 0,ls=0.0,diis 5 -128.5543551091 -8.92D-09 9.96D-09 8.66D-14 13.5 6020 6021 6022 Total DFT energy = -128.554355109067 6023 One electron energy = -182.245771202898 6024 Coulomb energy = 65.757791044084 6025 Exchange-Corr. energy = -12.066374950253 6026 Nuclear repulsion energy = 0.000000000000 6027 6028 Numeric. integr. density = 9.999999353401 6029 6030 Total iterative time = 0.3s 6031 6032 6033 6034 Occupations of the irreducible representations 6035 ---------------------------------------------- 6036 6037 irrep alpha beta 6038 -------- -------- -------- 6039 ag 2.0 2.0 6040 au 0.0 0.0 6041 b1g 0.0 0.0 6042 b1u 1.0 1.0 6043 b2g 0.0 0.0 6044 b2u 1.0 1.0 6045 b3g 0.0 0.0 6046 b3u 1.0 1.0 6047 6048 6049 DFT Final Molecular Orbital Analysis 6050 ------------------------------------ 6051 6052 Vector 1 Occ=2.000000D+00 E=-3.049074D+01 Symmetry=ag 6053 MO Center= 5.4D-20, -4.2D-12, 5.4D-20, r^2= 9.5D-03 6054 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6055 ----- ------------ --------------- ----- ------------ --------------- 6056 1 0.999290 5 Ne s 6057 6058 Vector 2 Occ=2.000000D+00 E=-1.280832D+00 Symmetry=ag 6059 MO Center= 6.9D-17, -3.5D-10, 3.3D-17, r^2= 2.7D-01 6060 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6061 ----- ------------ --------------- ----- ------------ --------------- 6062 2 0.566494 5 Ne s 3 0.528850 5 Ne s 6063 1 -0.259744 5 Ne s 6064 6065 Vector 3 Occ=2.000000D+00 E=-4.394741D-01 Symmetry=b1u 6066 MO Center= -5.3D-18, -8.9D-10, -8.6D-17, r^2= 3.6D-01 6067 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6068 ----- ------------ --------------- ----- ------------ --------------- 6069 6 0.800733 5 Ne pz 9 0.335309 5 Ne pz 6070 6071 Vector 4 Occ=2.000000D+00 E=-4.394718D-01 Symmetry=b3u 6072 MO Center= -2.4D-16, -8.9D-10, -1.6D-17, r^2= 3.6D-01 6073 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6074 ----- ------------ --------------- ----- ------------ --------------- 6075 4 0.800734 5 Ne px 7 0.335307 5 Ne px 6076 6077 Vector 5 Occ=2.000000D+00 E=-4.394695D-01 Symmetry=b2u 6078 MO Center= 3.2D-21, 5.8D-10, 2.5D-22, r^2= 3.6D-01 6079 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6080 ----- ------------ --------------- ----- ------------ --------------- 6081 5 0.800736 5 Ne py 8 0.335305 5 Ne py 6082 6083 Vector 6 Occ=0.000000D+00 E= 8.104517D-01 Symmetry=b1u 6084 MO Center= 2.4D-18, -4.5D-10, 8.6D-16, r^2= 1.1D+00 6085 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6086 ----- ------------ --------------- ----- ------------ --------------- 6087 9 1.074364 5 Ne pz 6 -0.790897 5 Ne pz 6088 6089 Vector 7 Occ=0.000000D+00 E= 8.104588D-01 Symmetry=b3u 6090 MO Center= 2.1D-15, -4.5D-10, -4.7D-18, r^2= 1.1D+00 6091 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6092 ----- ------------ --------------- ----- ------------ --------------- 6093 7 1.074365 5 Ne px 4 -0.790895 5 Ne px 6094 6095 Vector 8 Occ=0.000000D+00 E= 8.104660D-01 Symmetry=b2u 6096 MO Center= 7.9D-21, -2.3D-10, 7.5D-22, r^2= 1.1D+00 6097 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6098 ----- ------------ --------------- ----- ------------ --------------- 6099 8 1.074366 5 Ne py 5 -0.790894 5 Ne py 6100 6101 Vector 9 Occ=0.000000D+00 E= 1.084813D+00 Symmetry=ag 6102 MO Center= -1.9D-15, -3.4D-25, -8.5D-16, r^2= 9.2D-01 6103 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6104 ----- ------------ --------------- ----- ------------ --------------- 6105 3 2.616957 5 Ne s 2 -1.479843 5 Ne s 6106 10 -0.544030 5 Ne dxx 13 -0.544032 5 Ne dyy 6107 15 -0.544029 5 Ne dzz 6108 6109 Vector 10 Occ=0.000000D+00 E= 2.643996D+00 Symmetry=ag 6110 MO Center= -9.5D-18, 4.3D-26, 3.9D-18, r^2= 4.1D-01 6111 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6112 ----- ------------ --------------- ----- ------------ --------------- 6113 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 6114 13 -0.258819 5 Ne dyy 6115 6116 Vector 11 Occ=0.000000D+00 E= 2.643996D+00 Symmetry=b2g 6117 MO Center= 2.9D-18, -7.6D-36, 2.1D-17, r^2= 4.1D-01 6118 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6119 ----- ------------ --------------- ----- ------------ --------------- 6120 12 1.732051 5 Ne dxz 6121 6122 Vector 12 Occ=0.000000D+00 E= 2.643998D+00 Symmetry=b3g 6123 MO Center= 3.2D-27, 1.3D-09, 5.2D-19, r^2= 4.1D-01 6124 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6125 ----- ------------ --------------- ----- ------------ --------------- 6126 14 1.732051 5 Ne dyz 6127 6128 Vector 13 Occ=0.000000D+00 E= 2.644000D+00 Symmetry=b1g 6129 MO Center= -2.4D-18, 1.3D-09, -3.9D-27, r^2= 4.1D-01 6130 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6131 ----- ------------ --------------- ----- ------------ --------------- 6132 11 1.732051 5 Ne dxy 6133 6134 Vector 14 Occ=0.000000D+00 E= 2.644000D+00 Symmetry=ag 6135 MO Center= 5.0D-18, 4.4D-26, 3.6D-17, r^2= 4.1D-01 6136 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6137 ----- ------------ --------------- ----- ------------ --------------- 6138 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx 6139 15 -0.258819 5 Ne dzz 6140 6141 Vector 15 Occ=0.000000D+00 E= 4.780956D+00 Symmetry=ag 6142 MO Center= -3.9D-18, -1.8D-25, -5.0D-18, r^2= 5.6D-01 6143 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6144 ----- ------------ --------------- ----- ------------ --------------- 6145 3 2.654713 5 Ne s 10 -1.417258 5 Ne dxx 6146 13 -1.417259 5 Ne dyy 15 -1.417258 5 Ne dzz 6147 1 -0.439329 5 Ne s 2 0.389789 5 Ne s 6148 6149 6150 center of mass 6151 -------------- 6152 x = 0.00000000 y = 0.00000000 z = 0.00000000 6153 6154 moments of inertia (a.u.) 6155 ------------------ 6156 0.000000000000 0.000000000000 0.000000000000 6157 0.000000000000 0.000000000000 0.000000000000 6158 0.000000000000 0.000000000000 0.000000000000 6159 6160 Multipole analysis of the density 6161 --------------------------------- 6162 6163 L x y z total alpha beta nuclear 6164 - - - - ----- ----- ---- ------- 6165 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 6166 6167 1 1 0 0 0.000000 0.000000 0.000000 0.000000 6168 1 0 1 0 0.000000 0.000000 0.000000 0.000000 6169 1 0 0 1 0.000000 0.000000 0.000000 0.000000 6170 6171 2 2 0 0 -3.229880 -1.614940 -1.614940 0.000000 6172 2 1 1 0 0.000000 0.000000 0.000000 0.000000 6173 2 1 0 1 0.000000 0.000000 0.000000 0.000000 6174 2 0 2 0 -3.229874 -1.614937 -1.614937 0.000000 6175 2 0 1 1 0.000000 0.000000 0.000000 0.000000 6176 2 0 0 2 -3.229885 -1.614943 -1.614943 0.000000 6177 6178 NWChem TDDFT Module 6179 ------------------- 6180 6181 6182 General Information 6183 ------------------- 6184 No. of orbitals : 30 6185 Alpha orbitals : 15 6186 Beta orbitals : 15 6187 Alpha frozen cores : 0 6188 Beta frozen cores : 0 6189 Alpha frozen virtuals : 0 6190 Beta frozen virtuals : 0 6191 Spin multiplicity : 1 6192 Number of AO functions : 15 6193 Use of symmetry is : off 6194 Symmetry adaption is : on 6195 Schwarz screening : 0.10D-07 6196 6197 XC Information 6198 -------------- 6199 RevPBE Exchange Functional 1.00 6200 6201 TDDFT Information 6202 ----------------- 6203 Calculation type : Tamm-Dancoff TDDFT 6204 Wavefunction type : Restricted singlets & triplets 6205 No. of electrons : 10 6206 Alpha electrons : 5 6207 Beta electrons : 5 6208 No. of roots : 1 6209 Max subspacesize : 4200 6210 Max iterations : 100 6211 Target root : 1 6212 Target symmetry : none 6213 Symmetry restriction : off 6214 Algorithm : Optimal 6215 Davidson threshold : 0.10D-03 6216 6217 Memory Information 6218 ------------------ 6219 Available GA space size is 26214175 doubles 6220 Available MA space size is 26213013 doubles 6221 Length of a trial vector is 50 6222 Algorithm : Incore multiple tensor contraction 6223 Estimated peak GA usage is 632525 doubles 6224 Estimated peak MA usage is 600 doubles 6225 6226 1 smallest eigenvalue differences (eV) 6227-------------------------------------------------------- 6228 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6229-------------------------------------------------------- 6230 1 1 5 6 b3g -0.439 0.810 34.012 6231-------------------------------------------------------- 6232 6233 Entering Davidson iterations 6234 Restricted singlet excited states 6235 6236 Iter NTrls NConv DeltaV DeltaE Time 6237 ---- ------ ------ --------- --------- --------- 6238 1 1 0 0.15E-01 0.10+100 0.1 6239 2 2 0 0.11E-01 0.37E-02 0.1 6240 3 3 1 0.14E-05 0.40E-04 0.1 6241 ---- ------ ------ --------- --------- --------- 6242 Convergence criterion met 6243 6244 Ground state ag -128.554355109067 a.u. 6245 6246 ---------------------------------------------------------------------------- 6247 Root 1 singlet b3g 1.249930656 a.u. 34.0124 eV 6248 ---------------------------------------------------------------------------- 6249 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 6250 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 6251 Transition Moments YY 0.00000 YZ -0.00076 ZZ 0.00000 6252 Dipole Oscillator Strength 0.00000 6253 6254 Occ. 3 b1u --- Virt. 8 b2u -0.70621 6255 Occ. 5 b2u --- Virt. 6 b1u 0.70800 6256 6257 Target root = 1 6258 Target symmetry = none 6259 Ground state energy = -128.554355109067 6260 Excitation energy = 1.249930655597 6261 Excited state energy = -127.304424453470 6262 6263 6264 1 smallest eigenvalue differences (eV) 6265-------------------------------------------------------- 6266 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6267-------------------------------------------------------- 6268 1 1 5 6 b3g -0.439 0.810 34.012 6269-------------------------------------------------------- 6270 6271 Entering Davidson iterations 6272 Restricted triplet excited states 6273 6274 Iter NTrls NConv DeltaV DeltaE Time 6275 ---- ------ ------ --------- --------- --------- 6276 1 1 0 0.31E-01 0.10+100 0.1 6277 2 2 0 0.55E-02 0.30E-01 0.1 6278 3 3 1 0.73E-04 0.87E-05 0.1 6279 ---- ------ ------ --------- --------- --------- 6280 Convergence criterion met 6281 6282 Ground state ag -128.554355109067 a.u. 6283 6284 ---------------------------------------------------------------------------- 6285 Root 1 triplet b3g 1.190539757 a.u. 32.3962 eV 6286 ---------------------------------------------------------------------------- 6287 Transition Moments Spin forbidden 6288 Oscillator Strength Spin forbidden 6289 6290 Occ. 3 b1u --- Virt. 8 b2u -0.70699 6291 Occ. 5 b2u --- Virt. 6 b1u -0.70722 6292 6293 Target root = 1 6294 Target symmetry = none 6295 Ground state energy = -128.554355109067 6296 Excitation energy = 1.190539756662 6297 Excited state energy = -127.363815352404 6298 6299 6300 Task times cpu: 0.8s wall: 0.8s 6301 6302 6303 NWChem Input Module 6304 ------------------- 6305 6306 6307 6308 NWChem DFT Module 6309 ----------------- 6310 6311 6312 6313 6314 Summary of "ao basis" -> "ao basis" (cartesian) 6315 ------------------------------------------------------------------------------ 6316 Tag Description Shells Functions and Types 6317 ---------------- ------------------------------ ------ --------------------- 6318 Ne user specified 6 15 3s2p1d 6319 6320 6321 Symmetry analysis of basis 6322 -------------------------- 6323 6324 ag 6 6325 au 0 6326 b1g 1 6327 b1u 2 6328 b2g 1 6329 b2u 2 6330 b3g 1 6331 b3u 2 6332 6333 Caching 1-el integrals 6334 6335 General Information 6336 ------------------- 6337 SCF calculation type: DFT 6338 Wavefunction type: closed shell. 6339 No. of atoms : 5 6340 No. of electrons : 10 6341 Alpha electrons : 5 6342 Beta electrons : 5 6343 Charge : 0 6344 Spin multiplicity: 1 6345 Use of symmetry is: off; symmetry adaption is: on 6346 Maximum number of iterations: 30 6347 AO basis - number of functions: 15 6348 number of shells: 6 6349 Convergence on energy requested: 1.00D-06 6350 Convergence on density requested: 1.00D-05 6351 Convergence on gradient requested: 5.00D-04 6352 6353 XC Information 6354 -------------- 6355 RPBE Exchange Functional 1.000 6356 6357 Grid Information 6358 ---------------- 6359 Grid used for XC integration: medium 6360 Radial quadrature: Mura-Knowles 6361 Angular quadrature: Lebedev. 6362 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 6363 --- ---------- --------- --------- --------- 6364 bq 0.00 0 0.0 0 6365 Ne 0.50 49 3.0 434 6366 Grid pruning is: on 6367 Number of quadrature shells: 49 6368 Spatial weights used: Erf1 6369 6370 Convergence Information 6371 ----------------------- 6372 Convergence aids based upon iterative change in 6373 total energy or number of iterations. 6374 Levelshifting, if invoked, occurs when the 6375 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 6376 DIIS, if invoked, will attempt to extrapolate 6377 using up to (NFOCK): 10 stored Fock matrices. 6378 6379 Damping( 0%) Levelshifting(0.5) DIIS 6380 --------------- ------------------- --------------- 6381 dE on: start ASAP start 6382 dE off: 2 iters 30 iters 30 iters 6383 6384 6385 Screening Tolerance Information 6386 ------------------------------- 6387 Density screening/tol_rho: 1.00D-10 6388 AO Gaussian exp screening on grid/accAOfunc: 14 6389 CD Gaussian exp screening on grid/accCDfunc: 20 6390 XC Gaussian exp screening on grid/accXCfunc: 20 6391 Schwarz screening/accCoul: 1.00D-08 6392 6393 6394 Superposition of Atomic Density Guess 6395 ------------------------------------- 6396 6397 Sum of atomic energies: -128.50462544 6398 6399 Non-variational initial energy 6400 ------------------------------ 6401 6402 Total energy = -128.504625 6403 1-e energy = -182.542959 6404 2-e energy = 54.038334 6405 HOMO = -0.852608 6406 LUMO = 1.078252 6407 6408 6409 Symmetry analysis of molecular orbitals - initial 6410 ------------------------------------------------- 6411 6412 Numbering of irreducible representations: 6413 6414 1 ag 2 au 3 b1g 4 b1u 5 b2g 6415 6 b2u 7 b3g 8 b3u 6416 6417 Orbital symmetries: 6418 6419 1 ag 2 ag 3 b1u 4 b3u 5 b2u 6420 6 b1u 7 b3u 8 b2u 9 ag 10 ag 6421 11 b2g 12 b3g 13 b1g 14 ag 15 ag 6422 6423 Time after variat. SCF: 14.0 6424 Time prior to 1st pass: 14.0 6425 6426 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 6427 Record size in doubles = 12289 No. of grid_pts per rec = 3070 6428 Max. records in memory = 9 Max. recs in file = ********* 6429 6430 6431 Memory utilization after 1st SCF pass: 6432 Heap Space remaining (MW): 13.00 12995161 6433 Stack Space remaining (MW): 13.11 13106992 6434 6435 convergence iter energy DeltaE RMS-Dens Diis-err time 6436 ---------------- ----- ----------------- --------- --------- --------- ------ 6437 d= 0,ls=0.0,diis 1 -128.5747004642 -1.29D+02 1.02D-02 7.51D-02 14.1 6438 d= 0,ls=0.0,diis 2 -128.5743511806 3.49D-04 6.70D-03 3.33D-02 14.1 6439 d= 0,ls=0.0,diis 3 -128.5761619735 -1.81D-03 2.20D-03 7.73D-03 14.2 6440 d= 0,ls=0.0,diis 4 -128.5767181227 -5.56D-04 9.51D-06 1.30D-07 14.3 6441 d= 0,ls=0.0,diis 5 -128.5767181322 -9.53D-09 3.62D-07 2.09D-10 14.3 6442 6443 6444 Total DFT energy = -128.576718132228 6445 One electron energy = -182.244066117536 6446 Coulomb energy = 65.756150838840 6447 Exchange-Corr. energy = -12.088802853532 6448 Nuclear repulsion energy = 0.000000000000 6449 6450 Numeric. integr. density = 9.999999352535 6451 6452 Total iterative time = 0.3s 6453 6454 6455 6456 Occupations of the irreducible representations 6457 ---------------------------------------------- 6458 6459 irrep alpha beta 6460 -------- -------- -------- 6461 ag 2.0 2.0 6462 au 0.0 0.0 6463 b1g 0.0 0.0 6464 b1u 1.0 1.0 6465 b2g 0.0 0.0 6466 b2u 1.0 1.0 6467 b3g 0.0 0.0 6468 b3u 1.0 1.0 6469 6470 6471 DFT Final Molecular Orbital Analysis 6472 ------------------------------------ 6473 6474 Vector 1 Occ=2.000000D+00 E=-3.049591D+01 Symmetry=ag 6475 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 6476 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6477 ----- ------------ --------------- ----- ------------ --------------- 6478 1 0.999355 5 Ne s 6479 6480 Vector 2 Occ=2.000000D+00 E=-1.281662D+00 Symmetry=ag 6481 MO Center= 7.3D-17, -2.2D-10, -6.9D-17, r^2= 2.7D-01 6482 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6483 ----- ------------ --------------- ----- ------------ --------------- 6484 2 0.567399 5 Ne s 3 0.527313 5 Ne s 6485 1 -0.259677 5 Ne s 6486 6487 Vector 3 Occ=2.000000D+00 E=-4.390921D-01 Symmetry=b1u 6488 MO Center= 1.5D-17, -6.3D-10, 5.2D-17, r^2= 3.6D-01 6489 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6490 ----- ------------ --------------- ----- ------------ --------------- 6491 6 0.800563 5 Ne pz 9 0.335540 5 Ne pz 6492 6493 Vector 4 Occ=2.000000D+00 E=-4.390898D-01 Symmetry=b3u 6494 MO Center= -9.4D-17, -6.3D-10, -5.2D-18, r^2= 3.6D-01 6495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6496 ----- ------------ --------------- ----- ------------ --------------- 6497 4 0.800565 5 Ne px 7 0.335538 5 Ne px 6498 6499 Vector 5 Occ=2.000000D+00 E=-4.390875D-01 Symmetry=b2u 6500 MO Center= -1.4D-20, 2.1D-10, 7.0D-21, r^2= 3.6D-01 6501 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6502 ----- ------------ --------------- ----- ------------ --------------- 6503 5 0.800566 5 Ne py 8 0.335535 5 Ne py 6504 6505 Vector 6 Occ=0.000000D+00 E= 8.098428D-01 Symmetry=b1u 6506 MO Center= -1.2D-17, -2.5D-10, -1.0D-15, r^2= 1.1D+00 6507 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6508 ----- ------------ --------------- ----- ------------ --------------- 6509 9 1.074292 5 Ne pz 6 -0.791069 5 Ne pz 6510 6511 Vector 7 Occ=0.000000D+00 E= 8.098499D-01 Symmetry=b3u 6512 MO Center= 9.5D-18, 1.1D-28, -1.3D-28, r^2= 1.1D+00 6513 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6514 ----- ------------ --------------- ----- ------------ --------------- 6515 7 1.074293 5 Ne px 4 -0.791067 5 Ne px 6516 6517 Vector 8 Occ=0.000000D+00 E= 8.098570D-01 Symmetry=b2u 6518 MO Center= 2.4D-26, 7.2D-12, 5.9D-22, r^2= 1.1D+00 6519 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6520 ----- ------------ --------------- ----- ------------ --------------- 6521 8 1.074294 5 Ne py 5 -0.791066 5 Ne py 6522 6523 Vector 9 Occ=0.000000D+00 E= 1.086777D+00 Symmetry=ag 6524 MO Center= 3.4D-17, -1.0D-25, 9.6D-16, r^2= 9.2D-01 6525 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6526 ----- ------------ --------------- ----- ------------ --------------- 6527 3 2.617239 5 Ne s 2 -1.479505 5 Ne s 6528 10 -0.544010 5 Ne dxx 13 -0.544011 5 Ne dyy 6529 15 -0.544009 5 Ne dzz 6530 6531 Vector 10 Occ=0.000000D+00 E= 2.644038D+00 Symmetry=ag 6532 MO Center= 1.6D-17, -7.5D-27, 6.1D-17, r^2= 4.1D-01 6533 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6534 ----- ------------ --------------- ----- ------------ --------------- 6535 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 6536 13 -0.258819 5 Ne dyy 6537 6538 Vector 11 Occ=0.000000D+00 E= 2.644038D+00 Symmetry=b2g 6539 MO Center= -2.8D-18, 8.2D-38, 5.2D-18, r^2= 4.1D-01 6540 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6541 ----- ------------ --------------- ----- ------------ --------------- 6542 12 1.732051 5 Ne dxz 6543 6544 Vector 12 Occ=0.000000D+00 E= 2.644040D+00 Symmetry=b3g 6545 MO Center= 1.4D-28, 8.8D-10, -9.1D-20, r^2= 4.1D-01 6546 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6547 ----- ------------ --------------- ----- ------------ --------------- 6548 14 1.732051 5 Ne dyz 6549 6550 Vector 13 Occ=0.000000D+00 E= 2.644042D+00 Symmetry=b1g 6551 MO Center= 9.4D-21, 6.3D-10, -1.0D-29, r^2= 4.1D-01 6552 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6553 ----- ------------ --------------- ----- ------------ --------------- 6554 11 1.732051 5 Ne dxy 6555 6556 Vector 14 Occ=0.000000D+00 E= 2.644042D+00 Symmetry=ag 6557 MO Center= -3.8D-17, -3.2D-25, 2.6D-17, r^2= 4.1D-01 6558 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6559 ----- ------------ --------------- ----- ------------ --------------- 6560 13 0.965924 5 Ne dyy 10 -0.707108 5 Ne dxx 6561 15 -0.258820 5 Ne dzz 6562 6563 Vector 15 Occ=0.000000D+00 E= 4.780334D+00 Symmetry=ag 6564 MO Center= -4.2D-22, 6.3D-27, -1.0D-18, r^2= 5.6D-01 6565 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6566 ----- ------------ --------------- ----- ------------ --------------- 6567 3 2.654740 5 Ne s 10 -1.417266 5 Ne dxx 6568 13 -1.417266 5 Ne dyy 15 -1.417265 5 Ne dzz 6569 1 -0.439224 5 Ne s 2 0.389757 5 Ne s 6570 6571 6572 center of mass 6573 -------------- 6574 x = 0.00000000 y = 0.00000000 z = 0.00000000 6575 6576 moments of inertia (a.u.) 6577 ------------------ 6578 0.000000000000 0.000000000000 0.000000000000 6579 0.000000000000 0.000000000000 0.000000000000 6580 0.000000000000 0.000000000000 0.000000000000 6581 6582 Multipole analysis of the density 6583 --------------------------------- 6584 6585 L x y z total alpha beta nuclear 6586 - - - - ----- ----- ---- ------- 6587 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 6588 6589 1 1 0 0 0.000000 0.000000 0.000000 0.000000 6590 1 0 1 0 0.000000 0.000000 0.000000 0.000000 6591 1 0 0 1 0.000000 0.000000 0.000000 0.000000 6592 6593 2 2 0 0 -3.230410 -1.615205 -1.615205 0.000000 6594 2 1 1 0 0.000000 0.000000 0.000000 0.000000 6595 2 1 0 1 0.000000 0.000000 0.000000 0.000000 6596 2 0 2 0 -3.230405 -1.615202 -1.615202 0.000000 6597 2 0 1 1 0.000000 0.000000 0.000000 0.000000 6598 2 0 0 2 -3.230416 -1.615208 -1.615208 0.000000 6599 6600 NWChem TDDFT Module 6601 ------------------- 6602 6603 6604 General Information 6605 ------------------- 6606 No. of orbitals : 30 6607 Alpha orbitals : 15 6608 Beta orbitals : 15 6609 Alpha frozen cores : 0 6610 Beta frozen cores : 0 6611 Alpha frozen virtuals : 0 6612 Beta frozen virtuals : 0 6613 Spin multiplicity : 1 6614 Number of AO functions : 15 6615 Use of symmetry is : off 6616 Symmetry adaption is : on 6617 Schwarz screening : 0.10D-07 6618 6619 XC Information 6620 -------------- 6621 RPBE Exchange Functional 1.00 6622 6623 TDDFT Information 6624 ----------------- 6625 Calculation type : Tamm-Dancoff TDDFT 6626 Wavefunction type : Restricted singlets & triplets 6627 No. of electrons : 10 6628 Alpha electrons : 5 6629 Beta electrons : 5 6630 No. of roots : 1 6631 Max subspacesize : 4200 6632 Max iterations : 100 6633 Target root : 1 6634 Target symmetry : none 6635 Symmetry restriction : off 6636 Algorithm : Optimal 6637 Davidson threshold : 0.10D-03 6638 6639 Memory Information 6640 ------------------ 6641 Available GA space size is 26214175 doubles 6642 Available MA space size is 26213013 doubles 6643 Length of a trial vector is 50 6644 Algorithm : Incore multiple tensor contraction 6645 Estimated peak GA usage is 632525 doubles 6646 Estimated peak MA usage is 600 doubles 6647 6648 1 smallest eigenvalue differences (eV) 6649-------------------------------------------------------- 6650 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6651-------------------------------------------------------- 6652 1 1 5 6 b3g -0.439 0.810 33.985 6653-------------------------------------------------------- 6654 6655 Entering Davidson iterations 6656 Restricted singlet excited states 6657 6658 Iter NTrls NConv DeltaV DeltaE Time 6659 ---- ------ ------ --------- --------- --------- 6660 1 1 0 0.16E-01 0.10+100 0.1 6661 2 2 0 0.11E-01 0.47E-02 0.1 6662 3 3 1 0.92E-05 0.43E-04 0.1 6663 ---- ------ ------ --------- --------- --------- 6664 Convergence criterion met 6665 6666 Ground state ag -128.576718132228 a.u. 6667 6668 ---------------------------------------------------------------------------- 6669 Root 1 singlet b3g 1.248939753 a.u. 33.9854 eV 6670 ---------------------------------------------------------------------------- 6671 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 6672 Transition Moments XX 0.00001 XY 0.00000 XZ 0.00000 6673 Transition Moments YY 0.00001 YZ -0.00060 ZZ 0.00001 6674 Dipole Oscillator Strength 0.00000 6675 6676 Occ. 3 b1u --- Virt. 8 b2u -0.70640 6677 Occ. 5 b2u --- Virt. 6 b1u 0.70781 6678 6679 Target root = 1 6680 Target symmetry = none 6681 Ground state energy = -128.576718132228 6682 Excitation energy = 1.248939753449 6683 Excited state energy = -127.327778378779 6684 6685 6686 1 smallest eigenvalue differences (eV) 6687-------------------------------------------------------- 6688 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 6689-------------------------------------------------------- 6690 1 1 5 6 b3g -0.439 0.810 33.985 6691-------------------------------------------------------- 6692 6693 Entering Davidson iterations 6694 Restricted triplet excited states 6695 6696 Iter NTrls NConv DeltaV DeltaE Time 6697 ---- ------ ------ --------- --------- --------- 6698 1 1 0 0.30E-01 0.10+100 0.1 6699 2 2 0 0.52E-02 0.29E-01 0.1 6700 3 3 1 0.74E-04 0.75E-05 0.1 6701 ---- ------ ------ --------- --------- --------- 6702 Convergence criterion met 6703 6704 Ground state ag -128.576718132228 a.u. 6705 6706 ---------------------------------------------------------------------------- 6707 Root 1 triplet b3g 1.191500450 a.u. 32.4224 eV 6708 ---------------------------------------------------------------------------- 6709 Transition Moments Spin forbidden 6710 Oscillator Strength Spin forbidden 6711 6712 Occ. 3 b1u --- Virt. 8 b2u -0.70699 6713 Occ. 5 b2u --- Virt. 6 b1u -0.70722 6714 6715 Target root = 1 6716 Target symmetry = none 6717 Ground state energy = -128.576718132228 6718 Excitation energy = 1.191500450076 6719 Excited state energy = -127.385217682152 6720 6721 6722 Task times cpu: 0.8s wall: 0.8s 6723 6724 6725 NWChem Input Module 6726 ------------------- 6727 6728 6729 6730 NWChem DFT Module 6731 ----------------- 6732 6733 6734 6735 6736 Summary of "ao basis" -> "ao basis" (cartesian) 6737 ------------------------------------------------------------------------------ 6738 Tag Description Shells Functions and Types 6739 ---------------- ------------------------------ ------ --------------------- 6740 Ne user specified 6 15 3s2p1d 6741 6742 6743 Symmetry analysis of basis 6744 -------------------------- 6745 6746 ag 6 6747 au 0 6748 b1g 1 6749 b1u 2 6750 b2g 1 6751 b2u 2 6752 b3g 1 6753 b3u 2 6754 6755 int_init: cando_txs set to always be F 6756 Caching 1-el integrals 6757 6758 General Information 6759 ------------------- 6760 SCF calculation type: DFT 6761 Wavefunction type: closed shell. 6762 No. of atoms : 5 6763 No. of electrons : 10 6764 Alpha electrons : 5 6765 Beta electrons : 5 6766 Charge : 0 6767 Spin multiplicity: 1 6768 Use of symmetry is: off; symmetry adaption is: on 6769 Maximum number of iterations: 30 6770 This is a Direct SCF calculation. 6771 AO basis - number of functions: 15 6772 number of shells: 6 6773 Convergence on energy requested: 1.00D-06 6774 Convergence on density requested: 1.00D-05 6775 Convergence on gradient requested: 5.00D-04 6776 6777 XC Information 6778 -------------- 6779 Hartree-Fock (Exact) Exchange 1.000 6780 LC-wPBE(h)Exchange Functional 1.000 6781 6782 Range-Separation Parameters 6783 --------------------------- 6784 Alpha : 0.00 6785 Beta : 1.00 6786 Gamma : 0.30 6787 Short-Range HF : F 6788 6789 Grid Information 6790 ---------------- 6791 Grid used for XC integration: medium 6792 Radial quadrature: Mura-Knowles 6793 Angular quadrature: Lebedev. 6794 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 6795 --- ---------- --------- --------- --------- 6796 bq 0.00 0 0.0 0 6797 Ne 0.50 49 3.0 434 6798 Grid pruning is: on 6799 Number of quadrature shells: 49 6800 Spatial weights used: Erf1 6801 6802 Convergence Information 6803 ----------------------- 6804 Convergence aids based upon iterative change in 6805 total energy or number of iterations. 6806 Levelshifting, if invoked, occurs when the 6807 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 6808 DIIS, if invoked, will attempt to extrapolate 6809 using up to (NFOCK): 10 stored Fock matrices. 6810 6811 Damping( 0%) Levelshifting(0.5) DIIS 6812 --------------- ------------------- --------------- 6813 dE on: start ASAP start 6814 dE off: 2 iters 30 iters 30 iters 6815 6816 6817 Screening Tolerance Information 6818 ------------------------------- 6819 Density screening/tol_rho: 1.00D-10 6820 AO Gaussian exp screening on grid/accAOfunc: 14 6821 CD Gaussian exp screening on grid/accCDfunc: 20 6822 XC Gaussian exp screening on grid/accXCfunc: 20 6823 Schwarz screening/accCoul: 1.00D-08 6824 6825 6826 Superposition of Atomic Density Guess 6827 ------------------------------------- 6828 6829 Sum of atomic energies: -128.50462544 6830 6831 Non-variational initial energy 6832 ------------------------------ 6833 6834 Total energy = -128.504625 6835 1-e energy = -182.542959 6836 2-e energy = 54.038334 6837 HOMO = -0.852608 6838 LUMO = 1.078252 6839 6840 6841 Symmetry analysis of molecular orbitals - initial 6842 ------------------------------------------------- 6843 6844 Numbering of irreducible representations: 6845 6846 1 ag 2 au 3 b1g 4 b1u 5 b2g 6847 6 b2u 7 b3g 8 b3u 6848 6849 Orbital symmetries: 6850 6851 1 ag 2 ag 3 b1u 4 b3u 5 b2u 6852 6 b1u 7 b3u 8 b2u 9 ag 10 ag 6853 11 b2g 12 b3g 13 b1g 14 ag 15 ag 6854 6855 Time after variat. SCF: 14.8 6856 Time prior to 1st pass: 14.8 6857 6858 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 6859 Record size in doubles = 12289 No. of grid_pts per rec = 3070 6860 Max. records in memory = 9 Max. recs in file = ********* 6861 6862 6863 Memory utilization after 1st SCF pass: 6864 Heap Space remaining (MW): 13.00 12996024 6865 Stack Space remaining (MW): 13.11 13106992 6866 6867 convergence iter energy DeltaE RMS-Dens Diis-err time 6868 ---------------- ----- ----------------- --------- --------- --------- ------ 6869 d= 0,ls=0.0,diis 1 -128.5057567917 -1.29D+02 9.74D-03 9.53D-02 14.8 6870 d= 0,ls=0.0,diis 2 -128.5070337230 -1.28D-03 4.47D-03 1.63D-02 14.9 6871 d= 0,ls=0.0,diis 3 -128.5078998806 -8.66D-04 1.50D-03 3.65D-03 15.0 6872 d= 0,ls=0.0,diis 4 -128.5081517336 -2.52D-04 2.54D-05 1.35D-07 15.0 6873 d= 0,ls=0.0,diis 5 -128.5081517487 -1.52D-08 1.44D-06 3.41D-09 15.1 6874 6875 6876 Total DFT energy = -128.508151748725 6877 One electron energy = -182.241765108558 6878 Coulomb energy = 65.752304438273 6879 Exchange-Corr. energy = -12.018691078440 6880 Nuclear repulsion energy = 0.000000000000 6881 6882 Numeric. integr. density = 9.999999356393 6883 6884 Total iterative time = 0.3s 6885 6886 6887 6888 Occupations of the irreducible representations 6889 ---------------------------------------------- 6890 6891 irrep alpha beta 6892 -------- -------- -------- 6893 ag 2.0 2.0 6894 au 0.0 0.0 6895 b1g 0.0 0.0 6896 b1u 1.0 1.0 6897 b2g 0.0 0.0 6898 b2u 1.0 1.0 6899 b3g 0.0 0.0 6900 b3u 1.0 1.0 6901 6902 6903 DFT Final Molecular Orbital Analysis 6904 ------------------------------------ 6905 6906 Vector 1 Occ=2.000000D+00 E=-3.064735D+01 Symmetry=ag 6907 MO Center= -1.3D-19, 4.3D-15, 2.1D-19, r^2= 9.5D-03 6908 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6909 ----- ------------ --------------- ----- ------------ --------------- 6910 1 0.999123 5 Ne s 6911 6912 Vector 2 Occ=2.000000D+00 E=-1.451034D+00 Symmetry=ag 6913 MO Center= -5.8D-18, -4.9D-12, -4.3D-17, r^2= 2.8D-01 6914 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6915 ----- ------------ --------------- ----- ------------ --------------- 6916 2 0.561554 5 Ne s 3 0.537130 5 Ne s 6917 1 -0.259893 5 Ne s 6918 6919 Vector 3 Occ=2.000000D+00 E=-6.010775D-01 Symmetry=b1u 6920 MO Center= -9.8D-18, -6.0D-12, -5.4D-17, r^2= 3.6D-01 6921 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6922 ----- ------------ --------------- ----- ------------ --------------- 6923 6 0.801317 5 Ne pz 9 0.334516 5 Ne pz 6924 6925 Vector 4 Occ=2.000000D+00 E=-6.010753D-01 Symmetry=b3u 6926 MO Center= 1.7D-18, -6.3D-12, 3.3D-18, r^2= 3.6D-01 6927 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6928 ----- ------------ --------------- ----- ------------ --------------- 6929 4 0.801318 5 Ne px 7 0.334513 5 Ne px 6930 6931 Vector 5 Occ=2.000000D+00 E=-6.010730D-01 Symmetry=b2u 6932 MO Center= 7.4D-18, 5.0D-12, -1.3D-17, r^2= 3.6D-01 6933 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6934 ----- ------------ --------------- ----- ------------ --------------- 6935 5 0.801320 5 Ne py 8 0.334511 5 Ne py 6936 6937 Vector 6 Occ=0.000000D+00 E= 9.480702D-01 Symmetry=b1u 6938 MO Center= 7.4D-18, -1.3D-11, 1.6D-15, r^2= 1.1D+00 6939 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6940 ----- ------------ --------------- ----- ------------ --------------- 6941 9 1.074612 5 Ne pz 6 -0.790305 5 Ne pz 6942 6943 Vector 7 Occ=0.000000D+00 E= 9.480773D-01 Symmetry=b3u 6944 MO Center= 7.7D-16, -1.3D-11, -2.2D-18, r^2= 1.1D+00 6945 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6946 ----- ------------ --------------- ----- ------------ --------------- 6947 7 1.074612 5 Ne px 4 -0.790304 5 Ne px 6948 6949 Vector 8 Occ=0.000000D+00 E= 9.480844D-01 Symmetry=b2u 6950 MO Center= -4.9D-18, 1.5D-09, 1.1D-17, r^2= 1.1D+00 6951 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6952 ----- ------------ --------------- ----- ------------ --------------- 6953 8 1.074613 5 Ne py 5 -0.790302 5 Ne py 6954 6955 Vector 9 Occ=0.000000D+00 E= 1.225187D+00 Symmetry=ag 6956 MO Center= -7.4D-16, -1.5D-09, -1.5D-15, r^2= 9.2D-01 6957 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6958 ----- ------------ --------------- ----- ------------ --------------- 6959 3 2.622429 5 Ne s 2 -1.480636 5 Ne s 6960 10 -0.547891 5 Ne dxx 13 -0.547893 5 Ne dyy 6961 15 -0.547890 5 Ne dzz 6962 6963 Vector 10 Occ=0.000000D+00 E= 2.797465D+00 Symmetry=ag 6964 MO Center= -2.6D-17, 5.6D-12, 2.3D-17, r^2= 4.1D-01 6965 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6966 ----- ------------ --------------- ----- ------------ --------------- 6967 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx 6968 13 -0.258817 5 Ne dyy 6969 6970 Vector 11 Occ=0.000000D+00 E= 2.797465D+00 Symmetry=b2g 6971 MO Center= 2.4D-18, -3.1D-27, -1.0D-18, r^2= 4.1D-01 6972 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6973 ----- ------------ --------------- ----- ------------ --------------- 6974 12 1.732051 5 Ne dxz 6975 6976 Vector 12 Occ=0.000000D+00 E= 2.797467D+00 Symmetry=b3g 6977 MO Center= 1.2D-20, 1.9D-11, 1.4D-18, r^2= 4.1D-01 6978 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6979 ----- ------------ --------------- ----- ------------ --------------- 6980 14 1.732051 5 Ne dyz 6981 6982 Vector 13 Occ=0.000000D+00 E= 2.797469D+00 Symmetry=b1g 6983 MO Center= -2.6D-18, 1.9D-11, 3.9D-21, r^2= 4.1D-01 6984 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6985 ----- ------------ --------------- ----- ------------ --------------- 6986 11 1.732051 5 Ne dxy 6987 6988 Vector 14 Occ=0.000000D+00 E= 2.797469D+00 Symmetry=ag 6989 MO Center= 2.0D-17, 7.8D-11, 2.9D-18, r^2= 4.1D-01 6990 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6991 ----- ------------ --------------- ----- ------------ --------------- 6992 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx 6993 15 -0.258821 5 Ne dzz 6994 6995 Vector 15 Occ=0.000000D+00 E= 4.936352D+00 Symmetry=ag 6996 MO Center= -2.5D-17, -9.9D-11, -3.0D-17, r^2= 5.6D-01 6997 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 6998 ----- ------------ --------------- ----- ------------ --------------- 6999 3 2.647644 5 Ne s 10 -1.415770 5 Ne dxx 7000 13 -1.415771 5 Ne dyy 15 -1.415770 5 Ne dzz 7001 1 -0.439626 5 Ne s 2 0.393902 5 Ne s 7002 7003 7004 center of mass 7005 -------------- 7006 x = 0.00000000 y = 0.00000000 z = 0.00000000 7007 7008 moments of inertia (a.u.) 7009 ------------------ 7010 0.000000000000 0.000000000000 0.000000000000 7011 0.000000000000 0.000000000000 0.000000000000 7012 0.000000000000 0.000000000000 0.000000000000 7013 7014 Multipole analysis of the density 7015 --------------------------------- 7016 7017 L x y z total alpha beta nuclear 7018 - - - - ----- ----- ---- ------- 7019 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 7020 7021 1 1 0 0 0.000000 0.000000 0.000000 0.000000 7022 1 0 1 0 0.000000 0.000000 0.000000 0.000000 7023 1 0 0 1 0.000000 0.000000 0.000000 0.000000 7024 7025 2 2 0 0 -3.229594 -1.614797 -1.614797 0.000000 7026 2 1 1 0 0.000000 0.000000 0.000000 0.000000 7027 2 1 0 1 0.000000 0.000000 0.000000 0.000000 7028 2 0 2 0 -3.229589 -1.614794 -1.614794 0.000000 7029 2 0 1 1 0.000000 0.000000 0.000000 0.000000 7030 2 0 0 2 -3.229600 -1.614800 -1.614800 0.000000 7031 7032 int_init: cando_txs set to always be F 7033 NWChem TDDFT Module 7034 ------------------- 7035 7036 7037 General Information 7038 ------------------- 7039 No. of orbitals : 30 7040 Alpha orbitals : 15 7041 Beta orbitals : 15 7042 Alpha frozen cores : 0 7043 Beta frozen cores : 0 7044 Alpha frozen virtuals : 0 7045 Beta frozen virtuals : 0 7046 Spin multiplicity : 1 7047 Number of AO functions : 15 7048 Use of symmetry is : off 7049 Symmetry adaption is : on 7050 Schwarz screening : 0.10D-07 7051 7052 XC Information 7053 -------------- 7054 Hartree-Fock (Exact) Exchange 1.00 7055 LC-wPBE(h)Exchange Functional 1.00 7056 7057 TDDFT Information 7058 ----------------- 7059 Calculation type : Tamm-Dancoff TDDFT 7060 Wavefunction type : Restricted singlets & triplets 7061 No. of electrons : 10 7062 Alpha electrons : 5 7063 Beta electrons : 5 7064 No. of roots : 1 7065 Max subspacesize : 4200 7066 Max iterations : 100 7067 Target root : 1 7068 Target symmetry : none 7069 Symmetry restriction : off 7070 Algorithm : Optimal 7071 Davidson threshold : 0.10D-03 7072 7073 Memory Information 7074 ------------------ 7075 Available GA space size is 26214175 doubles 7076 Available MA space size is 26213876 doubles 7077 Length of a trial vector is 50 7078 Algorithm : Incore multiple tensor contraction 7079 Estimated peak GA usage is 632525 doubles 7080 Estimated peak MA usage is 600 doubles 7081 7082 1 smallest eigenvalue differences (eV) 7083-------------------------------------------------------- 7084 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7085-------------------------------------------------------- 7086 1 1 5 6 b3g -0.601 0.948 42.154 7087-------------------------------------------------------- 7088 7089 Entering Davidson iterations 7090 Restricted singlet excited states 7091 7092 Iter NTrls NConv DeltaV DeltaE Time 7093 ---- ------ ------ --------- --------- --------- 7094 1 1 0 0.17E-01 0.10+100 0.3 7095 2 2 0 0.26E-01 0.59E-03 0.3 7096 3 3 0 0.35E-02 0.56E-02 0.3 7097 4 4 1 0.18E-08 0.38E-06 0.3 7098 ---- ------ ------ --------- --------- --------- 7099 Convergence criterion met 7100 7101 Ground state ag -128.508151748725 a.u. 7102 7103 ---------------------------------------------------------------------------- 7104 Root 1 singlet b3g 1.254637676 a.u. 34.1404 eV 7105 ---------------------------------------------------------------------------- 7106 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 7107 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 7108 Transition Moments YY 0.00000 YZ 0.00046 ZZ 0.00000 7109 Dipole Oscillator Strength 0.00000 7110 7111 Occ. 3 b1u --- Virt. 8 b2u 0.70657 7112 Occ. 5 b2u --- Virt. 6 b1u -0.70765 7113 7114 Target root = 1 7115 Target symmetry = none 7116 Ground state energy = -128.508151748725 7117 Excitation energy = 1.254637675932 7118 Excited state energy = -127.253514072793 7119 7120 7121 1 smallest eigenvalue differences (eV) 7122-------------------------------------------------------- 7123 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7124-------------------------------------------------------- 7125 1 1 5 6 b3g -0.601 0.948 42.154 7126-------------------------------------------------------- 7127 7128 Entering Davidson iterations 7129 Restricted triplet excited states 7130 7131 Iter NTrls NConv DeltaV DeltaE Time 7132 ---- ------ ------ --------- --------- --------- 7133 1 1 0 0.28E-01 0.10+100 0.3 7134 2 2 0 0.40E-01 0.27E-01 0.3 7135 3 3 0 0.30E-02 0.42E-03 0.3 7136 4 4 1 0.89E-10 0.30E-06 0.3 7137 ---- ------ ------ --------- --------- --------- 7138 Convergence criterion met 7139 7140 Ground state ag -128.508151748725 a.u. 7141 7142 ---------------------------------------------------------------------------- 7143 Root 1 triplet b3g 1.200216783 a.u. 32.6596 eV 7144 ---------------------------------------------------------------------------- 7145 Transition Moments Spin forbidden 7146 Oscillator Strength Spin forbidden 7147 7148 Occ. 3 b1u --- Virt. 8 b2u -0.70698 7149 Occ. 5 b2u --- Virt. 6 b1u -0.70723 7150 7151 Target root = 1 7152 Target symmetry = none 7153 Ground state energy = -128.508151748725 7154 Excitation energy = 1.200216783169 7155 Excited state energy = -127.307934965556 7156 7157 7158 Task times cpu: 2.5s wall: 2.5s 7159 7160 7161 NWChem Input Module 7162 ------------------- 7163 7164 7165 xc_inp: hfexch multiplicative factor not found. 7166 7167 NWChem DFT Module 7168 ----------------- 7169 7170 7171 7172 7173 Summary of "ao basis" -> "ao basis" (cartesian) 7174 ------------------------------------------------------------------------------ 7175 Tag Description Shells Functions and Types 7176 ---------------- ------------------------------ ------ --------------------- 7177 Ne user specified 6 15 3s2p1d 7178 7179 7180 Symmetry analysis of basis 7181 -------------------------- 7182 7183 ag 6 7184 au 0 7185 b1g 1 7186 b1u 2 7187 b2g 1 7188 b2u 2 7189 b3g 1 7190 b3u 2 7191 7192 Caching 1-el integrals 7193 7194 General Information 7195 ------------------- 7196 SCF calculation type: DFT 7197 Wavefunction type: closed shell. 7198 No. of atoms : 5 7199 No. of electrons : 10 7200 Alpha electrons : 5 7201 Beta electrons : 5 7202 Charge : 0 7203 Spin multiplicity: 1 7204 Use of symmetry is: off; symmetry adaption is: on 7205 Maximum number of iterations: 30 7206 AO basis - number of functions: 15 7207 number of shells: 6 7208 Convergence on energy requested: 1.00D-06 7209 Convergence on density requested: 1.00D-05 7210 Convergence on gradient requested: 5.00D-04 7211 7212 XC Information 7213 -------------- 7214 Hartree-Fock (Exact) Exchange 1.000 7215 VWN I Correlation Functional 1.000 local 7216 7217 Grid Information 7218 ---------------- 7219 Grid used for XC integration: medium 7220 Radial quadrature: Mura-Knowles 7221 Angular quadrature: Lebedev. 7222 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 7223 --- ---------- --------- --------- --------- 7224 bq 0.00 0 0.0 0 7225 Ne 0.50 49 3.0 434 7226 Grid pruning is: on 7227 Number of quadrature shells: 49 7228 Spatial weights used: Erf1 7229 7230 Convergence Information 7231 ----------------------- 7232 Convergence aids based upon iterative change in 7233 total energy or number of iterations. 7234 Levelshifting, if invoked, occurs when the 7235 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 7236 DIIS, if invoked, will attempt to extrapolate 7237 using up to (NFOCK): 10 stored Fock matrices. 7238 7239 Damping( 0%) Levelshifting(0.5) DIIS 7240 --------------- ------------------- --------------- 7241 dE on: start ASAP start 7242 dE off: 2 iters 30 iters 30 iters 7243 7244 7245 Screening Tolerance Information 7246 ------------------------------- 7247 Density screening/tol_rho: 1.00D-10 7248 AO Gaussian exp screening on grid/accAOfunc: 14 7249 CD Gaussian exp screening on grid/accCDfunc: 20 7250 XC Gaussian exp screening on grid/accXCfunc: 20 7251 Schwarz screening/accCoul: 1.00D-08 7252 7253 7254 Superposition of Atomic Density Guess 7255 ------------------------------------- 7256 7257 Sum of atomic energies: -128.50462544 7258 7259 Non-variational initial energy 7260 ------------------------------ 7261 7262 Total energy = -128.504625 7263 1-e energy = -182.542959 7264 2-e energy = 54.038334 7265 HOMO = -0.852608 7266 LUMO = 1.078252 7267 7268 7269 Symmetry analysis of molecular orbitals - initial 7270 ------------------------------------------------- 7271 7272 Numbering of irreducible representations: 7273 7274 1 ag 2 au 3 b1g 4 b1u 5 b2g 7275 6 b2u 7 b3g 8 b3u 7276 7277 Orbital symmetries: 7278 7279 1 ag 2 ag 3 b1u 4 b3u 5 b2u 7280 6 b1u 7 b3u 8 b2u 9 ag 10 ag 7281 11 b2g 12 b3g 13 b1g 14 ag 15 ag 7282 7283 Time after variat. SCF: 17.3 7284 Time prior to 1st pass: 17.3 7285 7286 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 7287 Record size in doubles = 12289 No. of grid_pts per rec = 3070 7288 Max. records in memory = 9 Max. recs in file = ********* 7289 7290 7291 Memory utilization after 1st SCF pass: 7292 Heap Space remaining (MW): 13.00 12995161 7293 Stack Space remaining (MW): 13.11 13106992 7294 7295 convergence iter energy DeltaE RMS-Dens Diis-err time 7296 ---------------- ----- ----------------- --------- --------- --------- ------ 7297 d= 0,ls=0.0,diis 1 -129.2516711135 -1.29D+02 3.34D-03 6.77D-03 17.3 7298 d= 0,ls=0.0,diis 2 -129.2520791091 -4.08D-04 9.44D-04 1.60D-03 17.4 7299 d= 0,ls=0.0,diis 3 -129.2521850549 -1.06D-04 4.31D-05 1.44D-06 17.4 7300 d= 0,ls=0.0,diis 4 -129.2521851118 -5.69D-08 1.54D-06 4.13D-09 17.5 7301 7302 7303 Total DFT energy = -129.252185111764 7304 One electron energy = -182.747701712509 7305 Coulomb energy = 66.339467518855 7306 Exchange-Corr. energy = -12.843950918110 7307 Nuclear repulsion energy = 0.000000000000 7308 7309 Numeric. integr. density = 9.999999404161 7310 7311 Total iterative time = 0.2s 7312 7313 7314 7315 Occupations of the irreducible representations 7316 ---------------------------------------------- 7317 7318 irrep alpha beta 7319 -------- -------- -------- 7320 ag 2.0 2.0 7321 au 0.0 0.0 7322 b1g 0.0 0.0 7323 b1u 1.0 1.0 7324 b2g 0.0 0.0 7325 b2u 1.0 1.0 7326 b3g 0.0 0.0 7327 b3u 1.0 1.0 7328 7329 7330 DFT Final Molecular Orbital Analysis 7331 ------------------------------------ 7332 7333 Vector 1 Occ=2.000000D+00 E=-3.281762D+01 Symmetry=ag 7334 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 7335 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7336 ----- ------------ --------------- ----- ------------ --------------- 7337 1 1.000425 5 Ne s 7338 7339 Vector 2 Occ=2.000000D+00 E=-1.992678D+00 Symmetry=ag 7340 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 7341 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7342 ----- ------------ --------------- ----- ------------ --------------- 7343 2 0.581727 5 Ne s 3 0.487697 5 Ne s 7344 1 -0.257322 5 Ne s 7345 7346 Vector 3 Occ=2.000000D+00 E=-9.121265D-01 Symmetry=b1u 7347 MO Center= 2.3D-17, -2.2D-11, 1.0D-17, r^2= 3.5D-01 7348 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7349 ----- ------------ --------------- ----- ------------ --------------- 7350 6 0.810659 5 Ne pz 9 0.321712 5 Ne pz 7351 7352 Vector 4 Occ=2.000000D+00 E=-9.121251D-01 Symmetry=b3u 7353 MO Center= -7.3D-17, -2.8D-11, -1.5D-17, r^2= 3.5D-01 7354 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7355 ----- ------------ --------------- ----- ------------ --------------- 7356 4 0.810660 5 Ne px 7 0.321710 5 Ne px 7357 7358 Vector 5 Occ=2.000000D+00 E=-9.121236D-01 Symmetry=b2u 7359 MO Center= 8.3D-22, 7.1D-28, 2.6D-23, r^2= 3.5D-01 7360 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7361 ----- ------------ --------------- ----- ------------ --------------- 7362 5 0.810662 5 Ne py 8 0.321707 5 Ne py 7363 7364 Vector 6 Occ=0.000000D+00 E= 1.031583D+00 Symmetry=b1u 7365 MO Center= -1.6D-17, -1.1D-10, -2.0D-16, r^2= 1.1D+00 7366 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7367 ----- ------------ --------------- ----- ------------ --------------- 7368 9 1.078514 5 Ne pz 6 -0.780720 5 Ne pz 7369 7370 Vector 7 Occ=0.000000D+00 E= 1.031589D+00 Symmetry=b3u 7371 MO Center= 2.2D-26, 9.6D-28, 2.6D-27, r^2= 1.1D+00 7372 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7373 ----- ------------ --------------- ----- ------------ --------------- 7374 7 1.078515 5 Ne px 4 -0.780718 5 Ne px 7375 7376 Vector 8 Occ=0.000000D+00 E= 1.031596D+00 Symmetry=b2u 7377 MO Center= 7.8D-28, -3.4D-29, -2.3D-23, r^2= 1.1D+00 7378 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7379 ----- ------------ --------------- ----- ------------ --------------- 7380 8 1.078515 5 Ne py 5 -0.780716 5 Ne py 7381 7382 Vector 9 Occ=0.000000D+00 E= 1.287426D+00 Symmetry=ag 7383 MO Center= 1.8D-17, -1.8D-43, 1.4D-16, r^2= 9.4D-01 7384 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7385 ----- ------------ --------------- ----- ------------ --------------- 7386 3 2.680101 5 Ne s 2 -1.464381 5 Ne s 7387 10 -0.574746 5 Ne dxx 13 -0.574747 5 Ne dyy 7388 15 -0.574745 5 Ne dzz 7389 7390 Vector 10 Occ=0.000000D+00 E= 2.969359D+00 Symmetry=ag 7391 MO Center= 4.7D-17, 1.1D-26, 5.5D-17, r^2= 4.1D-01 7392 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7393 ----- ------------ --------------- ----- ------------ --------------- 7394 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx 7395 13 -0.258817 5 Ne dyy 7396 7397 Vector 11 Occ=0.000000D+00 E= 2.969360D+00 Symmetry=b2g 7398 MO Center= -7.3D-18, -1.2D-36, 1.5D-17, r^2= 4.1D-01 7399 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7400 ----- ------------ --------------- ----- ------------ --------------- 7401 12 1.732051 5 Ne dxz 7402 7403 Vector 12 Occ=0.000000D+00 E= 2.969361D+00 Symmetry=b3g 7404 MO Center= -4.7D-27, 1.3D-10, -3.8D-20, r^2= 4.1D-01 7405 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7406 ----- ------------ --------------- ----- ------------ --------------- 7407 14 1.732051 5 Ne dyz 7408 7409 Vector 13 Occ=0.000000D+00 E= 2.969363D+00 Symmetry=b1g 7410 MO Center= -1.1D-19, 2.8D-11, -5.3D-27, r^2= 4.1D-01 7411 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7412 ----- ------------ --------------- ----- ------------ --------------- 7413 11 1.732051 5 Ne dxy 7414 7415 Vector 14 Occ=0.000000D+00 E= 2.969364D+00 Symmetry=ag 7416 MO Center= 8.2D-18, 4.9D-26, -4.9D-18, r^2= 4.1D-01 7417 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7418 ----- ------------ --------------- ----- ------------ --------------- 7419 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx 7420 15 -0.258821 5 Ne dzz 7421 7422 Vector 15 Occ=0.000000D+00 E= 5.290230D+00 Symmetry=ag 7423 MO Center= -1.2D-20, 1.0D-25, -1.4D-18, r^2= 5.4D-01 7424 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7425 ----- ------------ --------------- ----- ------------ --------------- 7426 3 2.599002 5 Ne s 10 -1.405021 5 Ne dxx 7427 13 -1.405022 5 Ne dyy 15 -1.405021 5 Ne dzz 7428 1 -0.438181 5 Ne s 2 0.424258 5 Ne s 7429 7430 7431 center of mass 7432 -------------- 7433 x = 0.00000000 y = 0.00000000 z = 0.00000000 7434 7435 moments of inertia (a.u.) 7436 ------------------ 7437 0.000000000000 0.000000000000 0.000000000000 7438 0.000000000000 0.000000000000 0.000000000000 7439 0.000000000000 0.000000000000 0.000000000000 7440 7441 Multipole analysis of the density 7442 --------------------------------- 7443 7444 L x y z total alpha beta nuclear 7445 - - - - ----- ----- ---- ------- 7446 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 7447 7448 1 1 0 0 0.000000 0.000000 0.000000 0.000000 7449 1 0 1 0 0.000000 0.000000 0.000000 0.000000 7450 1 0 0 1 0.000000 0.000000 0.000000 0.000000 7451 7452 2 2 0 0 -3.140944 -1.570472 -1.570472 0.000000 7453 2 1 1 0 0.000000 0.000000 0.000000 0.000000 7454 2 1 0 1 0.000000 0.000000 0.000000 0.000000 7455 2 0 2 0 -3.140938 -1.570469 -1.570469 0.000000 7456 2 0 1 1 0.000000 0.000000 0.000000 0.000000 7457 2 0 0 2 -3.140949 -1.570475 -1.570475 0.000000 7458 7459 NWChem TDDFT Module 7460 ------------------- 7461 7462 7463 General Information 7464 ------------------- 7465 No. of orbitals : 30 7466 Alpha orbitals : 15 7467 Beta orbitals : 15 7468 Alpha frozen cores : 0 7469 Beta frozen cores : 0 7470 Alpha frozen virtuals : 0 7471 Beta frozen virtuals : 0 7472 Spin multiplicity : 1 7473 Number of AO functions : 15 7474 Use of symmetry is : off 7475 Symmetry adaption is : on 7476 Schwarz screening : 0.10D-07 7477 7478 XC Information 7479 -------------- 7480 Hartree-Fock (Exact) Exchange 1.00 7481 VWN I Correlation Functional 1.00 local 7482 7483 TDDFT Information 7484 ----------------- 7485 Calculation type : Tamm-Dancoff TDDFT 7486 Wavefunction type : Restricted singlets & triplets 7487 No. of electrons : 10 7488 Alpha electrons : 5 7489 Beta electrons : 5 7490 No. of roots : 1 7491 Max subspacesize : 4200 7492 Max iterations : 100 7493 Target root : 1 7494 Target symmetry : none 7495 Symmetry restriction : off 7496 Algorithm : Optimal 7497 Davidson threshold : 0.10D-03 7498 7499 Memory Information 7500 ------------------ 7501 Available GA space size is 26214175 doubles 7502 Available MA space size is 26213013 doubles 7503 Length of a trial vector is 50 7504 Algorithm : Incore multiple tensor contraction 7505 Estimated peak GA usage is 632525 doubles 7506 Estimated peak MA usage is 600 doubles 7507 7508 1 smallest eigenvalue differences (eV) 7509-------------------------------------------------------- 7510 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7511-------------------------------------------------------- 7512 1 1 5 6 b3g -0.912 1.032 52.891 7513-------------------------------------------------------- 7514 7515 Entering Davidson iterations 7516 Restricted singlet excited states 7517 7518 Iter NTrls NConv DeltaV DeltaE Time 7519 ---- ------ ------ --------- --------- --------- 7520 1 1 0 0.13E-01 0.10+100 0.1 7521 2 2 0 0.17E-01 0.24E-03 0.1 7522 3 3 0 0.44E-01 0.51E-02 0.1 7523 4 4 1 0.79E-09 0.60E-04 0.1 7524 ---- ------ ------ --------- --------- --------- 7525 Convergence criterion met 7526 7527 Ground state ag -129.252185111764 a.u. 7528 7529 ---------------------------------------------------------------------------- 7530 Root 1 singlet b3g 1.329781100 a.u. 36.1852 eV 7531 ---------------------------------------------------------------------------- 7532 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 7533 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 7534 Transition Moments YY 0.00000 YZ 0.00052 ZZ 0.00000 7535 Dipole Oscillator Strength 0.00000 7536 7537 Occ. 3 b1u --- Virt. 8 b2u 0.70648 7538 Occ. 5 b2u --- Virt. 6 b1u -0.70773 7539 7540 Target root = 1 7541 Target symmetry = none 7542 Ground state energy = -129.252185111764 7543 Excitation energy = 1.329781100166 7544 Excited state energy = -127.922404011598 7545 7546 7547 1 smallest eigenvalue differences (eV) 7548-------------------------------------------------------- 7549 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7550-------------------------------------------------------- 7551 1 1 5 6 b3g -0.912 1.032 52.891 7552-------------------------------------------------------- 7553 7554 Entering Davidson iterations 7555 Restricted triplet excited states 7556 7557 Iter NTrls NConv DeltaV DeltaE Time 7558 ---- ------ ------ --------- --------- --------- 7559 1 1 0 0.24E-01 0.10+100 0.1 7560 2 2 0 0.16E+00 0.14E-01 0.1 7561 3 3 0 0.32E-01 0.67E-02 0.1 7562 4 4 1 0.51E-09 0.35E-04 0.1 7563 ---- ------ ------ --------- --------- --------- 7564 Convergence criterion met 7565 7566 Ground state ag -129.252185111764 a.u. 7567 7568 ---------------------------------------------------------------------------- 7569 Root 1 triplet b3g 1.289178954 a.u. 35.0804 eV 7570 ---------------------------------------------------------------------------- 7571 Transition Moments Spin forbidden 7572 Oscillator Strength Spin forbidden 7573 7574 Occ. 3 b1u --- Virt. 8 b2u -0.70693 7575 Occ. 5 b2u --- Virt. 6 b1u -0.70727 7576 7577 Target root = 1 7578 Target symmetry = none 7579 Ground state energy = -129.252185111764 7580 Excitation energy = 1.289178953516 7581 Excited state energy = -127.963006158248 7582 7583 7584 Task times cpu: 1.2s wall: 1.2s 7585 7586 7587 NWChem Input Module 7588 ------------------- 7589 7590 7591 xc_inp: hfexch multiplicative factor not found. 7592 7593 NWChem DFT Module 7594 ----------------- 7595 7596 7597 7598 7599 Summary of "ao basis" -> "ao basis" (cartesian) 7600 ------------------------------------------------------------------------------ 7601 Tag Description Shells Functions and Types 7602 ---------------- ------------------------------ ------ --------------------- 7603 Ne user specified 6 15 3s2p1d 7604 7605 7606 Symmetry analysis of basis 7607 -------------------------- 7608 7609 ag 6 7610 au 0 7611 b1g 1 7612 b1u 2 7613 b2g 1 7614 b2u 2 7615 b3g 1 7616 b3u 2 7617 7618 Caching 1-el integrals 7619 7620 General Information 7621 ------------------- 7622 SCF calculation type: DFT 7623 Wavefunction type: closed shell. 7624 No. of atoms : 5 7625 No. of electrons : 10 7626 Alpha electrons : 5 7627 Beta electrons : 5 7628 Charge : 0 7629 Spin multiplicity: 1 7630 Use of symmetry is: off; symmetry adaption is: on 7631 Maximum number of iterations: 30 7632 AO basis - number of functions: 15 7633 number of shells: 6 7634 Convergence on energy requested: 1.00D-06 7635 Convergence on density requested: 1.00D-05 7636 Convergence on gradient requested: 5.00D-04 7637 7638 XC Information 7639 -------------- 7640 Hartree-Fock (Exact) Exchange 1.000 7641 VWN I RPA Correlation Functional 1.000 local 7642 7643 Grid Information 7644 ---------------- 7645 Grid used for XC integration: medium 7646 Radial quadrature: Mura-Knowles 7647 Angular quadrature: Lebedev. 7648 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 7649 --- ---------- --------- --------- --------- 7650 bq 0.00 0 0.0 0 7651 Ne 0.50 49 3.0 434 7652 Grid pruning is: on 7653 Number of quadrature shells: 49 7654 Spatial weights used: Erf1 7655 7656 Convergence Information 7657 ----------------------- 7658 Convergence aids based upon iterative change in 7659 total energy or number of iterations. 7660 Levelshifting, if invoked, occurs when the 7661 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 7662 DIIS, if invoked, will attempt to extrapolate 7663 using up to (NFOCK): 10 stored Fock matrices. 7664 7665 Damping( 0%) Levelshifting(0.5) DIIS 7666 --------------- ------------------- --------------- 7667 dE on: start ASAP start 7668 dE off: 2 iters 30 iters 30 iters 7669 7670 7671 Screening Tolerance Information 7672 ------------------------------- 7673 Density screening/tol_rho: 1.00D-10 7674 AO Gaussian exp screening on grid/accAOfunc: 14 7675 CD Gaussian exp screening on grid/accCDfunc: 20 7676 XC Gaussian exp screening on grid/accXCfunc: 20 7677 Schwarz screening/accCoul: 1.00D-08 7678 7679 7680 Superposition of Atomic Density Guess 7681 ------------------------------------- 7682 7683 Sum of atomic energies: -128.50462544 7684 7685 Non-variational initial energy 7686 ------------------------------ 7687 7688 Total energy = -128.504625 7689 1-e energy = -182.542959 7690 2-e energy = 54.038334 7691 HOMO = -0.852608 7692 LUMO = 1.078252 7693 7694 7695 Symmetry analysis of molecular orbitals - initial 7696 ------------------------------------------------- 7697 7698 Numbering of irreducible representations: 7699 7700 1 ag 2 au 3 b1g 4 b1u 5 b2g 7701 6 b2u 7 b3g 8 b3u 7702 7703 Orbital symmetries: 7704 7705 1 ag 2 ag 3 b1u 4 b3u 5 b2u 7706 6 b1u 7 b3u 8 b2u 9 ag 10 ag 7707 11 b2g 12 b3g 13 b1g 14 ag 15 ag 7708 7709 Time after variat. SCF: 18.4 7710 Time prior to 1st pass: 18.4 7711 7712 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 7713 Record size in doubles = 12289 No. of grid_pts per rec = 3070 7714 Max. records in memory = 9 Max. recs in file = ********* 7715 7716 7717 Memory utilization after 1st SCF pass: 7718 Heap Space remaining (MW): 13.00 12995161 7719 Stack Space remaining (MW): 13.11 13106992 7720 7721 convergence iter energy DeltaE RMS-Dens Diis-err time 7722 ---------------- ----- ----------------- --------- --------- --------- ------ 7723 d= 0,ls=0.0,diis 1 -129.4532163300 -1.29D+02 3.60D-03 7.83D-03 18.5 7724 d= 0,ls=0.0,diis 2 -129.4536928802 -4.77D-04 1.01D-03 1.87D-03 18.5 7725 d= 0,ls=0.0,diis 3 -129.4538158388 -1.23D-04 4.48D-05 1.81D-06 18.6 7726 d= 0,ls=0.0,diis 4 -129.4538159083 -6.95D-08 1.89D-06 5.08D-09 18.6 7727 7728 7729 Total DFT energy = -129.453815908332 7730 One electron energy = -182.763282372077 7731 Coulomb energy = 66.357484455518 7732 Exchange-Corr. energy = -13.048017991774 7733 Nuclear repulsion energy = 0.000000000000 7734 7735 Numeric. integr. density = 9.999999405870 7736 7737 Total iterative time = 0.2s 7738 7739 7740 7741 Occupations of the irreducible representations 7742 ---------------------------------------------- 7743 7744 irrep alpha beta 7745 -------- -------- -------- 7746 ag 2.0 2.0 7747 au 0.0 0.0 7748 b1g 0.0 0.0 7749 b1u 1.0 1.0 7750 b2g 0.0 0.0 7751 b2u 1.0 1.0 7752 b3g 0.0 0.0 7753 b3u 1.0 1.0 7754 7755 7756 DFT Final Molecular Orbital Analysis 7757 ------------------------------------ 7758 7759 Vector 1 Occ=2.000000D+00 E=-3.283677D+01 Symmetry=ag 7760 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 7761 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7762 ----- ------------ --------------- ----- ------------ --------------- 7763 1 1.000425 5 Ne s 7764 7765 Vector 2 Occ=2.000000D+00 E=-2.011958D+00 Symmetry=ag 7766 MO Center= 2.9D-17, -7.7D-12, 3.7D-17, r^2= 2.7D-01 7767 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7768 ----- ------------ --------------- ----- ------------ --------------- 7769 2 0.581937 5 Ne s 3 0.487238 5 Ne s 7770 1 -0.257312 5 Ne s 7771 7772 Vector 3 Occ=2.000000D+00 E=-9.312936D-01 Symmetry=b1u 7773 MO Center= -2.6D-17, -7.3D-11, -8.5D-17, r^2= 3.5D-01 7774 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7775 ----- ------------ --------------- ----- ------------ --------------- 7776 6 0.810998 5 Ne pz 9 0.321243 5 Ne pz 7777 7778 Vector 4 Occ=2.000000D+00 E=-9.312921D-01 Symmetry=b3u 7779 MO Center= -3.1D-17, -7.3D-11, 4.6D-17, r^2= 3.5D-01 7780 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7781 ----- ------------ --------------- ----- ------------ --------------- 7782 4 0.811000 5 Ne px 7 0.321241 5 Ne px 7783 7784 Vector 5 Occ=2.000000D+00 E=-9.312907D-01 Symmetry=b2u 7785 MO Center= -6.5D-18, 7.8D-12, 1.5D-17, r^2= 3.5D-01 7786 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7787 ----- ------------ --------------- ----- ------------ --------------- 7788 5 0.811001 5 Ne py 8 0.321238 5 Ne py 7789 7790 Vector 6 Occ=0.000000D+00 E= 1.013858D+00 Symmetry=b1u 7791 MO Center= 2.4D-17, -1.9D-10, 1.5D-16, r^2= 1.1D+00 7792 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7793 ----- ------------ --------------- ----- ------------ --------------- 7794 9 1.078654 5 Ne pz 6 -0.780367 5 Ne pz 7795 7796 Vector 7 Occ=0.000000D+00 E= 1.013865D+00 Symmetry=b3u 7797 MO Center= 6.4D-17, -1.9D-10, -4.4D-17, r^2= 1.1D+00 7798 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7799 ----- ------------ --------------- ----- ------------ --------------- 7800 7 1.078654 5 Ne px 4 -0.780365 5 Ne px 7801 7802 Vector 8 Occ=0.000000D+00 E= 1.013871D+00 Symmetry=b2u 7803 MO Center= -7.0D-22, 1.1D-11, -3.7D-23, r^2= 1.1D+00 7804 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7805 ----- ------------ --------------- ----- ------------ --------------- 7806 8 1.078655 5 Ne py 5 -0.780364 5 Ne py 7807 7808 Vector 9 Occ=0.000000D+00 E= 1.269309D+00 Symmetry=ag 7809 MO Center= -4.9D-17, -3.0D-10, -1.4D-16, r^2= 9.4D-01 7810 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7811 ----- ------------ --------------- ----- ------------ --------------- 7812 3 2.679793 5 Ne s 2 -1.464356 5 Ne s 7813 10 -0.574538 5 Ne dxx 13 -0.574539 5 Ne dyy 7814 15 -0.574537 5 Ne dzz 7815 7816 Vector 10 Occ=0.000000D+00 E= 2.950201D+00 Symmetry=ag 7817 MO Center= -2.4D-18, 1.9D-11, 2.4D-17, r^2= 4.1D-01 7818 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7819 ----- ------------ --------------- ----- ------------ --------------- 7820 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx 7821 13 -0.258817 5 Ne dyy 7822 7823 Vector 11 Occ=0.000000D+00 E= 2.950202D+00 Symmetry=b2g 7824 MO Center= 1.8D-18, -1.2D-26, -1.9D-18, r^2= 4.1D-01 7825 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7826 ----- ------------ --------------- ----- ------------ --------------- 7827 12 1.732051 5 Ne dxz 7828 7829 Vector 12 Occ=0.000000D+00 E= 2.950204D+00 Symmetry=b3g 7830 MO Center= -1.4D-19, 2.6D-10, -1.5D-17, r^2= 4.1D-01 7831 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7832 ----- ------------ --------------- ----- ------------ --------------- 7833 14 1.732051 5 Ne dyz 7834 7835 Vector 13 Occ=0.000000D+00 E= 2.950205D+00 Symmetry=b1g 7836 MO Center= 6.5D-18, 2.6D-10, -6.3D-20, r^2= 4.1D-01 7837 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7838 ----- ------------ --------------- ----- ------------ --------------- 7839 11 1.732051 5 Ne dxy 7840 7841 Vector 14 Occ=0.000000D+00 E= 2.950206D+00 Symmetry=ag 7842 MO Center= -1.5D-17, 2.6D-10, 5.4D-18, r^2= 4.1D-01 7843 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7844 ----- ------------ --------------- ----- ------------ --------------- 7845 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx 7846 15 -0.258821 5 Ne dzz 7847 7848 Vector 15 Occ=0.000000D+00 E= 5.271527D+00 Symmetry=ag 7849 MO Center= 4.2D-18, 7.7D-12, 3.1D-18, r^2= 5.4D-01 7850 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 7851 ----- ------------ --------------- ----- ------------ --------------- 7852 3 2.599406 5 Ne s 10 -1.405105 5 Ne dxx 7853 13 -1.405106 5 Ne dyy 15 -1.405105 5 Ne dzz 7854 1 -0.438186 5 Ne s 2 0.424057 5 Ne s 7855 7856 7857 center of mass 7858 -------------- 7859 x = 0.00000000 y = 0.00000000 z = 0.00000000 7860 7861 moments of inertia (a.u.) 7862 ------------------ 7863 0.000000000000 0.000000000000 0.000000000000 7864 0.000000000000 0.000000000000 0.000000000000 7865 0.000000000000 0.000000000000 0.000000000000 7866 7867 Multipole analysis of the density 7868 --------------------------------- 7869 7870 L x y z total alpha beta nuclear 7871 - - - - ----- ----- ---- ------- 7872 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 7873 7874 1 1 0 0 0.000000 0.000000 0.000000 0.000000 7875 1 0 1 0 0.000000 0.000000 0.000000 0.000000 7876 1 0 0 1 0.000000 0.000000 0.000000 0.000000 7877 7878 2 2 0 0 -3.138206 -1.569103 -1.569103 0.000000 7879 2 1 1 0 0.000000 0.000000 0.000000 0.000000 7880 2 1 0 1 0.000000 0.000000 0.000000 0.000000 7881 2 0 2 0 -3.138201 -1.569100 -1.569100 0.000000 7882 2 0 1 1 0.000000 0.000000 0.000000 0.000000 7883 2 0 0 2 -3.138212 -1.569106 -1.569106 0.000000 7884 7885 NWChem TDDFT Module 7886 ------------------- 7887 7888 7889 General Information 7890 ------------------- 7891 No. of orbitals : 30 7892 Alpha orbitals : 15 7893 Beta orbitals : 15 7894 Alpha frozen cores : 0 7895 Beta frozen cores : 0 7896 Alpha frozen virtuals : 0 7897 Beta frozen virtuals : 0 7898 Spin multiplicity : 1 7899 Number of AO functions : 15 7900 Use of symmetry is : off 7901 Symmetry adaption is : on 7902 Schwarz screening : 0.10D-07 7903 7904 XC Information 7905 -------------- 7906 Hartree-Fock (Exact) Exchange 1.00 7907 VWN I RPA Correlation Functional 1.00 local 7908 7909 TDDFT Information 7910 ----------------- 7911 Calculation type : Tamm-Dancoff TDDFT 7912 Wavefunction type : Restricted singlets & triplets 7913 No. of electrons : 10 7914 Alpha electrons : 5 7915 Beta electrons : 5 7916 No. of roots : 1 7917 Max subspacesize : 4200 7918 Max iterations : 100 7919 Target root : 1 7920 Target symmetry : none 7921 Symmetry restriction : off 7922 Algorithm : Optimal 7923 Davidson threshold : 0.10D-03 7924 7925 Memory Information 7926 ------------------ 7927 Available GA space size is 26214175 doubles 7928 Available MA space size is 26213013 doubles 7929 Length of a trial vector is 50 7930 Algorithm : Incore multiple tensor contraction 7931 Estimated peak GA usage is 632525 doubles 7932 Estimated peak MA usage is 600 doubles 7933 7934 1 smallest eigenvalue differences (eV) 7935-------------------------------------------------------- 7936 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7937-------------------------------------------------------- 7938 1 1 5 6 b3g -0.931 1.014 52.930 7939-------------------------------------------------------- 7940 7941 Entering Davidson iterations 7942 Restricted singlet excited states 7943 7944 Iter NTrls NConv DeltaV DeltaE Time 7945 ---- ------ ------ --------- --------- --------- 7946 1 1 0 0.13E-01 0.10+100 0.1 7947 2 2 0 0.16E-01 0.23E-03 0.1 7948 3 3 0 0.46E-01 0.50E-02 0.1 7949 4 4 1 0.87E-09 0.63E-04 0.1 7950 ---- ------ ------ --------- --------- --------- 7951 Convergence criterion met 7952 7953 Ground state ag -129.453815908332 a.u. 7954 7955 ---------------------------------------------------------------------------- 7956 Root 1 singlet b3g 1.331319991 a.u. 36.2271 eV 7957 ---------------------------------------------------------------------------- 7958 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 7959 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 7960 Transition Moments YY 0.00000 YZ 0.00053 ZZ 0.00000 7961 Dipole Oscillator Strength 0.00000 7962 7963 Occ. 3 b1u --- Virt. 8 b2u 0.70647 7964 Occ. 5 b2u --- Virt. 6 b1u -0.70775 7965 7966 Target root = 1 7967 Target symmetry = none 7968 Ground state energy = -129.453815908332 7969 Excitation energy = 1.331319990960 7970 Excited state energy = -128.122495917373 7971 7972 7973 1 smallest eigenvalue differences (eV) 7974-------------------------------------------------------- 7975 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 7976-------------------------------------------------------- 7977 1 1 5 6 b3g -0.931 1.014 52.930 7978-------------------------------------------------------- 7979 7980 Entering Davidson iterations 7981 Restricted triplet excited states 7982 7983 Iter NTrls NConv DeltaV DeltaE Time 7984 ---- ------ ------ --------- --------- --------- 7985 1 1 0 0.24E-01 0.10+100 0.1 7986 2 2 0 0.16E+00 0.14E-01 0.1 7987 3 3 0 0.32E-01 0.65E-02 0.1 7988 4 4 1 0.41E-09 0.34E-04 0.1 7989 ---- ------ ------ --------- --------- --------- 7990 Convergence criterion met 7991 7992 Ground state ag -129.453815908332 a.u. 7993 7994 ---------------------------------------------------------------------------- 7995 Root 1 triplet b3g 1.290236893 a.u. 35.1091 eV 7996 ---------------------------------------------------------------------------- 7997 Transition Moments Spin forbidden 7998 Oscillator Strength Spin forbidden 7999 8000 Occ. 3 b1u --- Virt. 8 b2u -0.70693 8001 Occ. 5 b2u --- Virt. 6 b1u -0.70727 8002 8003 Target root = 1 8004 Target symmetry = none 8005 Ground state energy = -129.453815908332 8006 Excitation energy = 1.290236892689 8007 Excited state energy = -128.163579015644 8008 8009 8010 Task times cpu: 1.2s wall: 1.2s 8011 8012 8013 NWChem Input Module 8014 ------------------- 8015 8016 8017 xc_inp: hfexch multiplicative factor not found. 8018 8019 NWChem DFT Module 8020 ----------------- 8021 8022 8023 8024 8025 Summary of "ao basis" -> "ao basis" (cartesian) 8026 ------------------------------------------------------------------------------ 8027 Tag Description Shells Functions and Types 8028 ---------------- ------------------------------ ------ --------------------- 8029 Ne user specified 6 15 3s2p1d 8030 8031 8032 Symmetry analysis of basis 8033 -------------------------- 8034 8035 ag 6 8036 au 0 8037 b1g 1 8038 b1u 2 8039 b2g 1 8040 b2u 2 8041 b3g 1 8042 b3u 2 8043 8044 Caching 1-el integrals 8045 8046 General Information 8047 ------------------- 8048 SCF calculation type: DFT 8049 Wavefunction type: closed shell. 8050 No. of atoms : 5 8051 No. of electrons : 10 8052 Alpha electrons : 5 8053 Beta electrons : 5 8054 Charge : 0 8055 Spin multiplicity: 1 8056 Use of symmetry is: off; symmetry adaption is: on 8057 Maximum number of iterations: 30 8058 AO basis - number of functions: 15 8059 number of shells: 6 8060 Convergence on energy requested: 1.00D-06 8061 Convergence on density requested: 1.00D-05 8062 Convergence on gradient requested: 5.00D-04 8063 8064 XC Information 8065 -------------- 8066 Hartree-Fock (Exact) Exchange 1.000 8067 VWN II Correlation Functional 1.000 local 8068 8069 Grid Information 8070 ---------------- 8071 Grid used for XC integration: medium 8072 Radial quadrature: Mura-Knowles 8073 Angular quadrature: Lebedev. 8074 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 8075 --- ---------- --------- --------- --------- 8076 bq 0.00 0 0.0 0 8077 Ne 0.50 49 3.0 434 8078 Grid pruning is: on 8079 Number of quadrature shells: 49 8080 Spatial weights used: Erf1 8081 8082 Convergence Information 8083 ----------------------- 8084 Convergence aids based upon iterative change in 8085 total energy or number of iterations. 8086 Levelshifting, if invoked, occurs when the 8087 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8088 DIIS, if invoked, will attempt to extrapolate 8089 using up to (NFOCK): 10 stored Fock matrices. 8090 8091 Damping( 0%) Levelshifting(0.5) DIIS 8092 --------------- ------------------- --------------- 8093 dE on: start ASAP start 8094 dE off: 2 iters 30 iters 30 iters 8095 8096 8097 Screening Tolerance Information 8098 ------------------------------- 8099 Density screening/tol_rho: 1.00D-10 8100 AO Gaussian exp screening on grid/accAOfunc: 14 8101 CD Gaussian exp screening on grid/accCDfunc: 20 8102 XC Gaussian exp screening on grid/accXCfunc: 20 8103 Schwarz screening/accCoul: 1.00D-08 8104 8105 8106 Superposition of Atomic Density Guess 8107 ------------------------------------- 8108 8109 Sum of atomic energies: -128.50462544 8110 8111 Non-variational initial energy 8112 ------------------------------ 8113 8114 Total energy = -128.504625 8115 1-e energy = -182.542959 8116 2-e energy = 54.038334 8117 HOMO = -0.852608 8118 LUMO = 1.078252 8119 8120 8121 Symmetry analysis of molecular orbitals - initial 8122 ------------------------------------------------- 8123 8124 Numbering of irreducible representations: 8125 8126 1 ag 2 au 3 b1g 4 b1u 5 b2g 8127 6 b2u 7 b3g 8 b3u 8128 8129 Orbital symmetries: 8130 8131 1 ag 2 ag 3 b1u 4 b3u 5 b2u 8132 6 b1u 7 b3u 8 b2u 9 ag 10 ag 8133 11 b2g 12 b3g 13 b1g 14 ag 15 ag 8134 8135 Time after variat. SCF: 19.6 8136 Time prior to 1st pass: 19.6 8137 8138 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 8139 Record size in doubles = 12289 No. of grid_pts per rec = 3070 8140 Max. records in memory = 9 Max. recs in file = ********* 8141 8142 8143 Memory utilization after 1st SCF pass: 8144 Heap Space remaining (MW): 13.00 12995161 8145 Stack Space remaining (MW): 13.11 13106992 8146 8147 convergence iter energy DeltaE RMS-Dens Diis-err time 8148 ---------------- ----- ----------------- --------- --------- --------- ------ 8149 d= 0,ls=0.0,diis 1 -129.2516711135 -1.29D+02 3.34D-03 6.77D-03 19.7 8150 d= 0,ls=0.0,diis 2 -129.2520791091 -4.08D-04 9.44D-04 1.60D-03 19.7 8151 d= 0,ls=0.0,diis 3 -129.2521850549 -1.06D-04 4.31D-05 1.44D-06 19.8 8152 d= 0,ls=0.0,diis 4 -129.2521851118 -5.69D-08 1.54D-06 4.13D-09 19.8 8153 8154 8155 Total DFT energy = -129.252185111764 8156 One electron energy = -182.747701712509 8157 Coulomb energy = 66.339467518855 8158 Exchange-Corr. energy = -12.843950918110 8159 Nuclear repulsion energy = 0.000000000000 8160 8161 Numeric. integr. density = 9.999999404161 8162 8163 Total iterative time = 0.2s 8164 8165 8166 8167 Occupations of the irreducible representations 8168 ---------------------------------------------- 8169 8170 irrep alpha beta 8171 -------- -------- -------- 8172 ag 2.0 2.0 8173 au 0.0 0.0 8174 b1g 0.0 0.0 8175 b1u 1.0 1.0 8176 b2g 0.0 0.0 8177 b2u 1.0 1.0 8178 b3g 0.0 0.0 8179 b3u 1.0 1.0 8180 8181 8182 DFT Final Molecular Orbital Analysis 8183 ------------------------------------ 8184 8185 Vector 1 Occ=2.000000D+00 E=-3.281762D+01 Symmetry=ag 8186 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 8187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8188 ----- ------------ --------------- ----- ------------ --------------- 8189 1 1.000425 5 Ne s 8190 8191 Vector 2 Occ=2.000000D+00 E=-1.992678D+00 Symmetry=ag 8192 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 8193 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8194 ----- ------------ --------------- ----- ------------ --------------- 8195 2 0.581727 5 Ne s 3 0.487697 5 Ne s 8196 1 -0.257322 5 Ne s 8197 8198 Vector 3 Occ=2.000000D+00 E=-9.121265D-01 Symmetry=b1u 8199 MO Center= 2.3D-17, -2.2D-11, 1.0D-17, r^2= 3.5D-01 8200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8201 ----- ------------ --------------- ----- ------------ --------------- 8202 6 0.810659 5 Ne pz 9 0.321712 5 Ne pz 8203 8204 Vector 4 Occ=2.000000D+00 E=-9.121251D-01 Symmetry=b3u 8205 MO Center= -7.3D-17, -2.8D-11, -1.5D-17, r^2= 3.5D-01 8206 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8207 ----- ------------ --------------- ----- ------------ --------------- 8208 4 0.810660 5 Ne px 7 0.321710 5 Ne px 8209 8210 Vector 5 Occ=2.000000D+00 E=-9.121236D-01 Symmetry=b2u 8211 MO Center= 8.3D-22, 7.1D-28, 2.6D-23, r^2= 3.5D-01 8212 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8213 ----- ------------ --------------- ----- ------------ --------------- 8214 5 0.810662 5 Ne py 8 0.321707 5 Ne py 8215 8216 Vector 6 Occ=0.000000D+00 E= 1.031583D+00 Symmetry=b1u 8217 MO Center= -1.6D-17, -1.1D-10, -2.0D-16, r^2= 1.1D+00 8218 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8219 ----- ------------ --------------- ----- ------------ --------------- 8220 9 1.078514 5 Ne pz 6 -0.780720 5 Ne pz 8221 8222 Vector 7 Occ=0.000000D+00 E= 1.031589D+00 Symmetry=b3u 8223 MO Center= 2.2D-26, 9.6D-28, 2.6D-27, r^2= 1.1D+00 8224 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8225 ----- ------------ --------------- ----- ------------ --------------- 8226 7 1.078515 5 Ne px 4 -0.780718 5 Ne px 8227 8228 Vector 8 Occ=0.000000D+00 E= 1.031596D+00 Symmetry=b2u 8229 MO Center= 7.8D-28, -3.4D-29, -2.3D-23, r^2= 1.1D+00 8230 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8231 ----- ------------ --------------- ----- ------------ --------------- 8232 8 1.078515 5 Ne py 5 -0.780716 5 Ne py 8233 8234 Vector 9 Occ=0.000000D+00 E= 1.287426D+00 Symmetry=ag 8235 MO Center= 1.8D-17, -1.8D-43, 1.4D-16, r^2= 9.4D-01 8236 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8237 ----- ------------ --------------- ----- ------------ --------------- 8238 3 2.680101 5 Ne s 2 -1.464381 5 Ne s 8239 10 -0.574746 5 Ne dxx 13 -0.574747 5 Ne dyy 8240 15 -0.574745 5 Ne dzz 8241 8242 Vector 10 Occ=0.000000D+00 E= 2.969359D+00 Symmetry=ag 8243 MO Center= 4.7D-17, 1.1D-26, 5.5D-17, r^2= 4.1D-01 8244 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8245 ----- ------------ --------------- ----- ------------ --------------- 8246 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx 8247 13 -0.258817 5 Ne dyy 8248 8249 Vector 11 Occ=0.000000D+00 E= 2.969360D+00 Symmetry=b2g 8250 MO Center= -7.3D-18, -1.2D-36, 1.5D-17, r^2= 4.1D-01 8251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8252 ----- ------------ --------------- ----- ------------ --------------- 8253 12 1.732051 5 Ne dxz 8254 8255 Vector 12 Occ=0.000000D+00 E= 2.969361D+00 Symmetry=b3g 8256 MO Center= -4.7D-27, 1.3D-10, -3.8D-20, r^2= 4.1D-01 8257 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8258 ----- ------------ --------------- ----- ------------ --------------- 8259 14 1.732051 5 Ne dyz 8260 8261 Vector 13 Occ=0.000000D+00 E= 2.969363D+00 Symmetry=b1g 8262 MO Center= -1.1D-19, 2.8D-11, -5.3D-27, r^2= 4.1D-01 8263 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8264 ----- ------------ --------------- ----- ------------ --------------- 8265 11 1.732051 5 Ne dxy 8266 8267 Vector 14 Occ=0.000000D+00 E= 2.969364D+00 Symmetry=ag 8268 MO Center= 8.2D-18, 4.9D-26, -4.9D-18, r^2= 4.1D-01 8269 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8270 ----- ------------ --------------- ----- ------------ --------------- 8271 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx 8272 15 -0.258821 5 Ne dzz 8273 8274 Vector 15 Occ=0.000000D+00 E= 5.290230D+00 Symmetry=ag 8275 MO Center= -1.2D-20, 1.0D-25, -1.4D-18, r^2= 5.4D-01 8276 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8277 ----- ------------ --------------- ----- ------------ --------------- 8278 3 2.599002 5 Ne s 10 -1.405021 5 Ne dxx 8279 13 -1.405022 5 Ne dyy 15 -1.405021 5 Ne dzz 8280 1 -0.438181 5 Ne s 2 0.424258 5 Ne s 8281 8282 8283 center of mass 8284 -------------- 8285 x = 0.00000000 y = 0.00000000 z = 0.00000000 8286 8287 moments of inertia (a.u.) 8288 ------------------ 8289 0.000000000000 0.000000000000 0.000000000000 8290 0.000000000000 0.000000000000 0.000000000000 8291 0.000000000000 0.000000000000 0.000000000000 8292 8293 Multipole analysis of the density 8294 --------------------------------- 8295 8296 L x y z total alpha beta nuclear 8297 - - - - ----- ----- ---- ------- 8298 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 8299 8300 1 1 0 0 0.000000 0.000000 0.000000 0.000000 8301 1 0 1 0 0.000000 0.000000 0.000000 0.000000 8302 1 0 0 1 0.000000 0.000000 0.000000 0.000000 8303 8304 2 2 0 0 -3.140944 -1.570472 -1.570472 0.000000 8305 2 1 1 0 0.000000 0.000000 0.000000 0.000000 8306 2 1 0 1 0.000000 0.000000 0.000000 0.000000 8307 2 0 2 0 -3.140938 -1.570469 -1.570469 0.000000 8308 2 0 1 1 0.000000 0.000000 0.000000 0.000000 8309 2 0 0 2 -3.140949 -1.570475 -1.570475 0.000000 8310 8311 NWChem TDDFT Module 8312 ------------------- 8313 8314 8315 General Information 8316 ------------------- 8317 No. of orbitals : 30 8318 Alpha orbitals : 15 8319 Beta orbitals : 15 8320 Alpha frozen cores : 0 8321 Beta frozen cores : 0 8322 Alpha frozen virtuals : 0 8323 Beta frozen virtuals : 0 8324 Spin multiplicity : 1 8325 Number of AO functions : 15 8326 Use of symmetry is : off 8327 Symmetry adaption is : on 8328 Schwarz screening : 0.10D-07 8329 8330 XC Information 8331 -------------- 8332 Hartree-Fock (Exact) Exchange 1.00 8333 VWN II Correlation Functional 1.00 local 8334 8335 TDDFT Information 8336 ----------------- 8337 Calculation type : Tamm-Dancoff TDDFT 8338 Wavefunction type : Restricted singlets & triplets 8339 No. of electrons : 10 8340 Alpha electrons : 5 8341 Beta electrons : 5 8342 No. of roots : 1 8343 Max subspacesize : 4200 8344 Max iterations : 100 8345 Target root : 1 8346 Target symmetry : none 8347 Symmetry restriction : off 8348 Algorithm : Optimal 8349 Davidson threshold : 0.10D-03 8350 8351 Memory Information 8352 ------------------ 8353 Available GA space size is 26214175 doubles 8354 Available MA space size is 26213013 doubles 8355 Length of a trial vector is 50 8356 Algorithm : Incore multiple tensor contraction 8357 Estimated peak GA usage is 632525 doubles 8358 Estimated peak MA usage is 600 doubles 8359 8360 1 smallest eigenvalue differences (eV) 8361-------------------------------------------------------- 8362 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 8363-------------------------------------------------------- 8364 1 1 5 6 b3g -0.912 1.032 52.891 8365-------------------------------------------------------- 8366 8367 Entering Davidson iterations 8368 Restricted singlet excited states 8369 8370 Iter NTrls NConv DeltaV DeltaE Time 8371 ---- ------ ------ --------- --------- --------- 8372 1 1 0 0.13E-01 0.10+100 0.1 8373 2 2 0 0.17E-01 0.24E-03 0.1 8374 3 3 0 0.44E-01 0.51E-02 0.1 8375 4 4 1 0.79E-09 0.60E-04 0.1 8376 ---- ------ ------ --------- --------- --------- 8377 Convergence criterion met 8378 8379 Ground state ag -129.252185111764 a.u. 8380 8381 ---------------------------------------------------------------------------- 8382 Root 1 singlet b3g 1.329781100 a.u. 36.1852 eV 8383 ---------------------------------------------------------------------------- 8384 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 8385 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 8386 Transition Moments YY 0.00000 YZ 0.00052 ZZ 0.00000 8387 Dipole Oscillator Strength 0.00000 8388 8389 Occ. 3 b1u --- Virt. 8 b2u 0.70648 8390 Occ. 5 b2u --- Virt. 6 b1u -0.70773 8391 8392 Target root = 1 8393 Target symmetry = none 8394 Ground state energy = -129.252185111764 8395 Excitation energy = 1.329781100166 8396 Excited state energy = -127.922404011598 8397 8398 8399 1 smallest eigenvalue differences (eV) 8400-------------------------------------------------------- 8401 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 8402-------------------------------------------------------- 8403 1 1 5 6 b3g -0.912 1.032 52.891 8404-------------------------------------------------------- 8405 8406 Entering Davidson iterations 8407 Restricted triplet excited states 8408 8409 Iter NTrls NConv DeltaV DeltaE Time 8410 ---- ------ ------ --------- --------- --------- 8411 1 1 0 0.24E-01 0.10+100 0.1 8412 2 2 0 0.16E+00 0.15E-01 0.1 8413 3 3 0 0.31E-01 0.64E-02 0.1 8414 4 4 1 0.46E-09 0.32E-04 0.1 8415 ---- ------ ------ --------- --------- --------- 8416 Convergence criterion met 8417 8418 Ground state ag -129.252185111764 a.u. 8419 8420 ---------------------------------------------------------------------------- 8421 Root 1 triplet b3g 1.287369881 a.u. 35.0311 eV 8422 ---------------------------------------------------------------------------- 8423 Transition Moments Spin forbidden 8424 Oscillator Strength Spin forbidden 8425 8426 Occ. 3 b1u --- Virt. 8 b2u -0.70694 8427 Occ. 5 b2u --- Virt. 6 b1u -0.70726 8428 8429 Target root = 1 8430 Target symmetry = none 8431 Ground state energy = -129.252185111764 8432 Excitation energy = 1.287369880634 8433 Excited state energy = -127.964815231130 8434 8435 8436 Task times cpu: 1.3s wall: 1.3s 8437 8438 8439 NWChem Input Module 8440 ------------------- 8441 8442 8443 xc_inp: hfexch multiplicative factor not found. 8444 8445 NWChem DFT Module 8446 ----------------- 8447 8448 8449 8450 8451 Summary of "ao basis" -> "ao basis" (cartesian) 8452 ------------------------------------------------------------------------------ 8453 Tag Description Shells Functions and Types 8454 ---------------- ------------------------------ ------ --------------------- 8455 Ne user specified 6 15 3s2p1d 8456 8457 8458 Symmetry analysis of basis 8459 -------------------------- 8460 8461 ag 6 8462 au 0 8463 b1g 1 8464 b1u 2 8465 b2g 1 8466 b2u 2 8467 b3g 1 8468 b3u 2 8469 8470 Caching 1-el integrals 8471 8472 General Information 8473 ------------------- 8474 SCF calculation type: DFT 8475 Wavefunction type: closed shell. 8476 No. of atoms : 5 8477 No. of electrons : 10 8478 Alpha electrons : 5 8479 Beta electrons : 5 8480 Charge : 0 8481 Spin multiplicity: 1 8482 Use of symmetry is: off; symmetry adaption is: on 8483 Maximum number of iterations: 30 8484 AO basis - number of functions: 15 8485 number of shells: 6 8486 Convergence on energy requested: 1.00D-06 8487 Convergence on density requested: 1.00D-05 8488 Convergence on gradient requested: 5.00D-04 8489 8490 XC Information 8491 -------------- 8492 Hartree-Fock (Exact) Exchange 1.000 8493 VWN III Correlation Functional 1.000 local 8494 8495 Grid Information 8496 ---------------- 8497 Grid used for XC integration: medium 8498 Radial quadrature: Mura-Knowles 8499 Angular quadrature: Lebedev. 8500 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 8501 --- ---------- --------- --------- --------- 8502 bq 0.00 0 0.0 0 8503 Ne 0.50 49 3.0 434 8504 Grid pruning is: on 8505 Number of quadrature shells: 49 8506 Spatial weights used: Erf1 8507 8508 Convergence Information 8509 ----------------------- 8510 Convergence aids based upon iterative change in 8511 total energy or number of iterations. 8512 Levelshifting, if invoked, occurs when the 8513 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8514 DIIS, if invoked, will attempt to extrapolate 8515 using up to (NFOCK): 10 stored Fock matrices. 8516 8517 Damping( 0%) Levelshifting(0.5) DIIS 8518 --------------- ------------------- --------------- 8519 dE on: start ASAP start 8520 dE off: 2 iters 30 iters 30 iters 8521 8522 8523 Screening Tolerance Information 8524 ------------------------------- 8525 Density screening/tol_rho: 1.00D-10 8526 AO Gaussian exp screening on grid/accAOfunc: 14 8527 CD Gaussian exp screening on grid/accCDfunc: 20 8528 XC Gaussian exp screening on grid/accXCfunc: 20 8529 Schwarz screening/accCoul: 1.00D-08 8530 8531 8532 Superposition of Atomic Density Guess 8533 ------------------------------------- 8534 8535 Sum of atomic energies: -128.50462544 8536 8537 Non-variational initial energy 8538 ------------------------------ 8539 8540 Total energy = -128.504625 8541 1-e energy = -182.542959 8542 2-e energy = 54.038334 8543 HOMO = -0.852608 8544 LUMO = 1.078252 8545 8546 8547 Symmetry analysis of molecular orbitals - initial 8548 ------------------------------------------------- 8549 8550 Numbering of irreducible representations: 8551 8552 1 ag 2 au 3 b1g 4 b1u 5 b2g 8553 6 b2u 7 b3g 8 b3u 8554 8555 Orbital symmetries: 8556 8557 1 ag 2 ag 3 b1u 4 b3u 5 b2u 8558 6 b1u 7 b3u 8 b2u 9 ag 10 ag 8559 11 b2g 12 b3g 13 b1g 14 ag 15 ag 8560 8561 Time after variat. SCF: 20.9 8562 Time prior to 1st pass: 20.9 8563 8564 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 8565 Record size in doubles = 12289 No. of grid_pts per rec = 3070 8566 Max. records in memory = 9 Max. recs in file = ********* 8567 8568 8569 Memory utilization after 1st SCF pass: 8570 Heap Space remaining (MW): 13.00 12995161 8571 Stack Space remaining (MW): 13.11 13106992 8572 8573 convergence iter energy DeltaE RMS-Dens Diis-err time 8574 ---------------- ----- ----------------- --------- --------- --------- ------ 8575 d= 0,ls=0.0,diis 1 -129.2516711135 -1.29D+02 3.34D-03 6.77D-03 20.9 8576 d= 0,ls=0.0,diis 2 -129.2520791091 -4.08D-04 9.44D-04 1.60D-03 21.0 8577 d= 0,ls=0.0,diis 3 -129.2521850549 -1.06D-04 4.31D-05 1.44D-06 21.0 8578 d= 0,ls=0.0,diis 4 -129.2521851118 -5.69D-08 1.54D-06 4.13D-09 21.1 8579 8580 8581 Total DFT energy = -129.252185111764 8582 One electron energy = -182.747701712509 8583 Coulomb energy = 66.339467518855 8584 Exchange-Corr. energy = -12.843950918110 8585 Nuclear repulsion energy = 0.000000000000 8586 8587 Numeric. integr. density = 9.999999404161 8588 8589 Total iterative time = 0.2s 8590 8591 8592 8593 Occupations of the irreducible representations 8594 ---------------------------------------------- 8595 8596 irrep alpha beta 8597 -------- -------- -------- 8598 ag 2.0 2.0 8599 au 0.0 0.0 8600 b1g 0.0 0.0 8601 b1u 1.0 1.0 8602 b2g 0.0 0.0 8603 b2u 1.0 1.0 8604 b3g 0.0 0.0 8605 b3u 1.0 1.0 8606 8607 8608 DFT Final Molecular Orbital Analysis 8609 ------------------------------------ 8610 8611 Vector 1 Occ=2.000000D+00 E=-3.281762D+01 Symmetry=ag 8612 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 8613 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8614 ----- ------------ --------------- ----- ------------ --------------- 8615 1 1.000425 5 Ne s 8616 8617 Vector 2 Occ=2.000000D+00 E=-1.992678D+00 Symmetry=ag 8618 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 8619 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8620 ----- ------------ --------------- ----- ------------ --------------- 8621 2 0.581727 5 Ne s 3 0.487697 5 Ne s 8622 1 -0.257322 5 Ne s 8623 8624 Vector 3 Occ=2.000000D+00 E=-9.121265D-01 Symmetry=b1u 8625 MO Center= 2.3D-17, -2.2D-11, 1.0D-17, r^2= 3.5D-01 8626 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8627 ----- ------------ --------------- ----- ------------ --------------- 8628 6 0.810659 5 Ne pz 9 0.321712 5 Ne pz 8629 8630 Vector 4 Occ=2.000000D+00 E=-9.121251D-01 Symmetry=b3u 8631 MO Center= -7.3D-17, -2.8D-11, -1.5D-17, r^2= 3.5D-01 8632 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8633 ----- ------------ --------------- ----- ------------ --------------- 8634 4 0.810660 5 Ne px 7 0.321710 5 Ne px 8635 8636 Vector 5 Occ=2.000000D+00 E=-9.121236D-01 Symmetry=b2u 8637 MO Center= 8.3D-22, 7.1D-28, 2.6D-23, r^2= 3.5D-01 8638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8639 ----- ------------ --------------- ----- ------------ --------------- 8640 5 0.810662 5 Ne py 8 0.321707 5 Ne py 8641 8642 Vector 6 Occ=0.000000D+00 E= 1.031583D+00 Symmetry=b1u 8643 MO Center= -1.6D-17, -1.1D-10, -2.0D-16, r^2= 1.1D+00 8644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8645 ----- ------------ --------------- ----- ------------ --------------- 8646 9 1.078514 5 Ne pz 6 -0.780720 5 Ne pz 8647 8648 Vector 7 Occ=0.000000D+00 E= 1.031589D+00 Symmetry=b3u 8649 MO Center= 2.2D-26, 9.6D-28, 2.6D-27, r^2= 1.1D+00 8650 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8651 ----- ------------ --------------- ----- ------------ --------------- 8652 7 1.078515 5 Ne px 4 -0.780718 5 Ne px 8653 8654 Vector 8 Occ=0.000000D+00 E= 1.031596D+00 Symmetry=b2u 8655 MO Center= 7.8D-28, -3.4D-29, -2.3D-23, r^2= 1.1D+00 8656 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8657 ----- ------------ --------------- ----- ------------ --------------- 8658 8 1.078515 5 Ne py 5 -0.780716 5 Ne py 8659 8660 Vector 9 Occ=0.000000D+00 E= 1.287426D+00 Symmetry=ag 8661 MO Center= 1.8D-17, -1.8D-43, 1.4D-16, r^2= 9.4D-01 8662 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8663 ----- ------------ --------------- ----- ------------ --------------- 8664 3 2.680101 5 Ne s 2 -1.464381 5 Ne s 8665 10 -0.574746 5 Ne dxx 13 -0.574747 5 Ne dyy 8666 15 -0.574745 5 Ne dzz 8667 8668 Vector 10 Occ=0.000000D+00 E= 2.969359D+00 Symmetry=ag 8669 MO Center= 4.7D-17, 1.1D-26, 5.5D-17, r^2= 4.1D-01 8670 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8671 ----- ------------ --------------- ----- ------------ --------------- 8672 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx 8673 13 -0.258817 5 Ne dyy 8674 8675 Vector 11 Occ=0.000000D+00 E= 2.969360D+00 Symmetry=b2g 8676 MO Center= -7.3D-18, -1.2D-36, 1.5D-17, r^2= 4.1D-01 8677 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8678 ----- ------------ --------------- ----- ------------ --------------- 8679 12 1.732051 5 Ne dxz 8680 8681 Vector 12 Occ=0.000000D+00 E= 2.969361D+00 Symmetry=b3g 8682 MO Center= -4.7D-27, 1.3D-10, -3.8D-20, r^2= 4.1D-01 8683 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8684 ----- ------------ --------------- ----- ------------ --------------- 8685 14 1.732051 5 Ne dyz 8686 8687 Vector 13 Occ=0.000000D+00 E= 2.969363D+00 Symmetry=b1g 8688 MO Center= -1.1D-19, 2.8D-11, -5.3D-27, r^2= 4.1D-01 8689 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8690 ----- ------------ --------------- ----- ------------ --------------- 8691 11 1.732051 5 Ne dxy 8692 8693 Vector 14 Occ=0.000000D+00 E= 2.969364D+00 Symmetry=ag 8694 MO Center= 8.2D-18, 4.9D-26, -4.9D-18, r^2= 4.1D-01 8695 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8696 ----- ------------ --------------- ----- ------------ --------------- 8697 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx 8698 15 -0.258821 5 Ne dzz 8699 8700 Vector 15 Occ=0.000000D+00 E= 5.290230D+00 Symmetry=ag 8701 MO Center= -1.2D-20, 1.0D-25, -1.4D-18, r^2= 5.4D-01 8702 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 8703 ----- ------------ --------------- ----- ------------ --------------- 8704 3 2.599002 5 Ne s 10 -1.405021 5 Ne dxx 8705 13 -1.405022 5 Ne dyy 15 -1.405021 5 Ne dzz 8706 1 -0.438181 5 Ne s 2 0.424258 5 Ne s 8707 8708 8709 center of mass 8710 -------------- 8711 x = 0.00000000 y = 0.00000000 z = 0.00000000 8712 8713 moments of inertia (a.u.) 8714 ------------------ 8715 0.000000000000 0.000000000000 0.000000000000 8716 0.000000000000 0.000000000000 0.000000000000 8717 0.000000000000 0.000000000000 0.000000000000 8718 8719 Multipole analysis of the density 8720 --------------------------------- 8721 8722 L x y z total alpha beta nuclear 8723 - - - - ----- ----- ---- ------- 8724 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 8725 8726 1 1 0 0 0.000000 0.000000 0.000000 0.000000 8727 1 0 1 0 0.000000 0.000000 0.000000 0.000000 8728 1 0 0 1 0.000000 0.000000 0.000000 0.000000 8729 8730 2 2 0 0 -3.140944 -1.570472 -1.570472 0.000000 8731 2 1 1 0 0.000000 0.000000 0.000000 0.000000 8732 2 1 0 1 0.000000 0.000000 0.000000 0.000000 8733 2 0 2 0 -3.140938 -1.570469 -1.570469 0.000000 8734 2 0 1 1 0.000000 0.000000 0.000000 0.000000 8735 2 0 0 2 -3.140949 -1.570475 -1.570475 0.000000 8736 8737 NWChem TDDFT Module 8738 ------------------- 8739 8740 8741 General Information 8742 ------------------- 8743 No. of orbitals : 30 8744 Alpha orbitals : 15 8745 Beta orbitals : 15 8746 Alpha frozen cores : 0 8747 Beta frozen cores : 0 8748 Alpha frozen virtuals : 0 8749 Beta frozen virtuals : 0 8750 Spin multiplicity : 1 8751 Number of AO functions : 15 8752 Use of symmetry is : off 8753 Symmetry adaption is : on 8754 Schwarz screening : 0.10D-07 8755 8756 XC Information 8757 -------------- 8758 Hartree-Fock (Exact) Exchange 1.00 8759 VWN III Correlation Functional 1.00 local 8760 8761 TDDFT Information 8762 ----------------- 8763 Calculation type : Tamm-Dancoff TDDFT 8764 Wavefunction type : Restricted singlets & triplets 8765 No. of electrons : 10 8766 Alpha electrons : 5 8767 Beta electrons : 5 8768 No. of roots : 1 8769 Max subspacesize : 4200 8770 Max iterations : 100 8771 Target root : 1 8772 Target symmetry : none 8773 Symmetry restriction : off 8774 Algorithm : Optimal 8775 Davidson threshold : 0.10D-03 8776 8777 Memory Information 8778 ------------------ 8779 Available GA space size is 26214175 doubles 8780 Available MA space size is 26213013 doubles 8781 Length of a trial vector is 50 8782 Algorithm : Incore multiple tensor contraction 8783 Estimated peak GA usage is 632525 doubles 8784 Estimated peak MA usage is 600 doubles 8785 8786 1 smallest eigenvalue differences (eV) 8787-------------------------------------------------------- 8788 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 8789-------------------------------------------------------- 8790 1 1 5 6 b3g -0.912 1.032 52.891 8791-------------------------------------------------------- 8792 8793 Entering Davidson iterations 8794 Restricted singlet excited states 8795 8796 Iter NTrls NConv DeltaV DeltaE Time 8797 ---- ------ ------ --------- --------- --------- 8798 1 1 0 0.13E-01 0.10+100 0.1 8799 2 2 0 0.17E-01 0.24E-03 0.1 8800 3 3 0 0.44E-01 0.51E-02 0.1 8801 4 4 1 0.79E-09 0.60E-04 0.1 8802 ---- ------ ------ --------- --------- --------- 8803 Convergence criterion met 8804 8805 Ground state ag -129.252185111764 a.u. 8806 8807 ---------------------------------------------------------------------------- 8808 Root 1 singlet b3g 1.329781100 a.u. 36.1852 eV 8809 ---------------------------------------------------------------------------- 8810 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 8811 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 8812 Transition Moments YY 0.00000 YZ 0.00052 ZZ 0.00000 8813 Dipole Oscillator Strength 0.00000 8814 8815 Occ. 3 b1u --- Virt. 8 b2u 0.70648 8816 Occ. 5 b2u --- Virt. 6 b1u -0.70773 8817 8818 Target root = 1 8819 Target symmetry = none 8820 Ground state energy = -129.252185111764 8821 Excitation energy = 1.329781100166 8822 Excited state energy = -127.922404011598 8823 8824 8825 1 smallest eigenvalue differences (eV) 8826-------------------------------------------------------- 8827 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 8828-------------------------------------------------------- 8829 1 1 5 6 b3g -0.912 1.032 52.891 8830-------------------------------------------------------- 8831 8832 Entering Davidson iterations 8833 Restricted triplet excited states 8834 8835 Iter NTrls NConv DeltaV DeltaE Time 8836 ---- ------ ------ --------- --------- --------- 8837 1 1 0 0.24E-01 0.10+100 0.1 8838 2 2 0 0.15E+00 0.15E-01 0.1 8839 3 3 0 0.31E-01 0.63E-02 0.1 8840 4 4 1 0.46E-09 0.32E-04 0.1 8841 ---- ------ ------ --------- --------- --------- 8842 Convergence criterion met 8843 8844 Ground state ag -129.252185111764 a.u. 8845 8846 ---------------------------------------------------------------------------- 8847 Root 1 triplet b3g 1.287293702 a.u. 35.0291 eV 8848 ---------------------------------------------------------------------------- 8849 Transition Moments Spin forbidden 8850 Oscillator Strength Spin forbidden 8851 8852 Occ. 3 b1u --- Virt. 8 b2u -0.70694 8853 Occ. 5 b2u --- Virt. 6 b1u -0.70726 8854 8855 Target root = 1 8856 Target symmetry = none 8857 Ground state energy = -129.252185111764 8858 Excitation energy = 1.287293701751 8859 Excited state energy = -127.964891410014 8860 8861 8862 Task times cpu: 1.3s wall: 1.3s 8863 8864 8865 NWChem Input Module 8866 ------------------- 8867 8868 8869 xc_inp: hfexch multiplicative factor not found. 8870 8871 NWChem DFT Module 8872 ----------------- 8873 8874 8875 8876 8877 Summary of "ao basis" -> "ao basis" (cartesian) 8878 ------------------------------------------------------------------------------ 8879 Tag Description Shells Functions and Types 8880 ---------------- ------------------------------ ------ --------------------- 8881 Ne user specified 6 15 3s2p1d 8882 8883 8884 Symmetry analysis of basis 8885 -------------------------- 8886 8887 ag 6 8888 au 0 8889 b1g 1 8890 b1u 2 8891 b2g 1 8892 b2u 2 8893 b3g 1 8894 b3u 2 8895 8896 Caching 1-el integrals 8897 8898 General Information 8899 ------------------- 8900 SCF calculation type: DFT 8901 Wavefunction type: closed shell. 8902 No. of atoms : 5 8903 No. of electrons : 10 8904 Alpha electrons : 5 8905 Beta electrons : 5 8906 Charge : 0 8907 Spin multiplicity: 1 8908 Use of symmetry is: off; symmetry adaption is: on 8909 Maximum number of iterations: 30 8910 AO basis - number of functions: 15 8911 number of shells: 6 8912 Convergence on energy requested: 1.00D-06 8913 Convergence on density requested: 1.00D-05 8914 Convergence on gradient requested: 5.00D-04 8915 8916 XC Information 8917 -------------- 8918 Hartree-Fock (Exact) Exchange 1.000 8919 VWN IV Correlation Functional 1.000 local 8920 8921 Grid Information 8922 ---------------- 8923 Grid used for XC integration: medium 8924 Radial quadrature: Mura-Knowles 8925 Angular quadrature: Lebedev. 8926 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 8927 --- ---------- --------- --------- --------- 8928 bq 0.00 0 0.0 0 8929 Ne 0.50 49 3.0 434 8930 Grid pruning is: on 8931 Number of quadrature shells: 49 8932 Spatial weights used: Erf1 8933 8934 Convergence Information 8935 ----------------------- 8936 Convergence aids based upon iterative change in 8937 total energy or number of iterations. 8938 Levelshifting, if invoked, occurs when the 8939 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 8940 DIIS, if invoked, will attempt to extrapolate 8941 using up to (NFOCK): 10 stored Fock matrices. 8942 8943 Damping( 0%) Levelshifting(0.5) DIIS 8944 --------------- ------------------- --------------- 8945 dE on: start ASAP start 8946 dE off: 2 iters 30 iters 30 iters 8947 8948 8949 Screening Tolerance Information 8950 ------------------------------- 8951 Density screening/tol_rho: 1.00D-10 8952 AO Gaussian exp screening on grid/accAOfunc: 14 8953 CD Gaussian exp screening on grid/accCDfunc: 20 8954 XC Gaussian exp screening on grid/accXCfunc: 20 8955 Schwarz screening/accCoul: 1.00D-08 8956 8957 8958 Superposition of Atomic Density Guess 8959 ------------------------------------- 8960 8961 Sum of atomic energies: -128.50462544 8962 8963 Non-variational initial energy 8964 ------------------------------ 8965 8966 Total energy = -128.504625 8967 1-e energy = -182.542959 8968 2-e energy = 54.038334 8969 HOMO = -0.852608 8970 LUMO = 1.078252 8971 8972 8973 Symmetry analysis of molecular orbitals - initial 8974 ------------------------------------------------- 8975 8976 Numbering of irreducible representations: 8977 8978 1 ag 2 au 3 b1g 4 b1u 5 b2g 8979 6 b2u 7 b3g 8 b3u 8980 8981 Orbital symmetries: 8982 8983 1 ag 2 ag 3 b1u 4 b3u 5 b2u 8984 6 b1u 7 b3u 8 b2u 9 ag 10 ag 8985 11 b2g 12 b3g 13 b1g 14 ag 15 ag 8986 8987 Time after variat. SCF: 22.1 8988 Time prior to 1st pass: 22.1 8989 8990 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 8991 Record size in doubles = 12289 No. of grid_pts per rec = 3070 8992 Max. records in memory = 9 Max. recs in file = ********* 8993 8994 8995 Memory utilization after 1st SCF pass: 8996 Heap Space remaining (MW): 13.00 12995161 8997 Stack Space remaining (MW): 13.11 13106992 8998 8999 convergence iter energy DeltaE RMS-Dens Diis-err time 9000 ---------------- ----- ----------------- --------- --------- --------- ------ 9001 d= 0,ls=0.0,diis 1 -129.2516711135 -1.29D+02 3.34D-03 6.77D-03 22.2 9002 d= 0,ls=0.0,diis 2 -129.2520791091 -4.08D-04 9.44D-04 1.60D-03 22.3 9003 d= 0,ls=0.0,diis 3 -129.2521850549 -1.06D-04 4.31D-05 1.44D-06 22.3 9004 d= 0,ls=0.0,diis 4 -129.2521851118 -5.69D-08 1.54D-06 4.13D-09 22.4 9005 9006 9007 Total DFT energy = -129.252185111764 9008 One electron energy = -182.747701712509 9009 Coulomb energy = 66.339467518855 9010 Exchange-Corr. energy = -12.843950918110 9011 Nuclear repulsion energy = 0.000000000000 9012 9013 Numeric. integr. density = 9.999999404161 9014 9015 Total iterative time = 0.2s 9016 9017 9018 9019 Occupations of the irreducible representations 9020 ---------------------------------------------- 9021 9022 irrep alpha beta 9023 -------- -------- -------- 9024 ag 2.0 2.0 9025 au 0.0 0.0 9026 b1g 0.0 0.0 9027 b1u 1.0 1.0 9028 b2g 0.0 0.0 9029 b2u 1.0 1.0 9030 b3g 0.0 0.0 9031 b3u 1.0 1.0 9032 9033 9034 DFT Final Molecular Orbital Analysis 9035 ------------------------------------ 9036 9037 Vector 1 Occ=2.000000D+00 E=-3.281762D+01 Symmetry=ag 9038 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 9039 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9040 ----- ------------ --------------- ----- ------------ --------------- 9041 1 1.000425 5 Ne s 9042 9043 Vector 2 Occ=2.000000D+00 E=-1.992678D+00 Symmetry=ag 9044 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 9045 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9046 ----- ------------ --------------- ----- ------------ --------------- 9047 2 0.581727 5 Ne s 3 0.487697 5 Ne s 9048 1 -0.257322 5 Ne s 9049 9050 Vector 3 Occ=2.000000D+00 E=-9.121265D-01 Symmetry=b1u 9051 MO Center= 2.3D-17, -2.2D-11, 1.0D-17, r^2= 3.5D-01 9052 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9053 ----- ------------ --------------- ----- ------------ --------------- 9054 6 0.810659 5 Ne pz 9 0.321712 5 Ne pz 9055 9056 Vector 4 Occ=2.000000D+00 E=-9.121251D-01 Symmetry=b3u 9057 MO Center= -7.3D-17, -2.8D-11, -1.5D-17, r^2= 3.5D-01 9058 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9059 ----- ------------ --------------- ----- ------------ --------------- 9060 4 0.810660 5 Ne px 7 0.321710 5 Ne px 9061 9062 Vector 5 Occ=2.000000D+00 E=-9.121236D-01 Symmetry=b2u 9063 MO Center= 8.3D-22, 7.1D-28, 2.6D-23, r^2= 3.5D-01 9064 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9065 ----- ------------ --------------- ----- ------------ --------------- 9066 5 0.810662 5 Ne py 8 0.321707 5 Ne py 9067 9068 Vector 6 Occ=0.000000D+00 E= 1.031583D+00 Symmetry=b1u 9069 MO Center= -1.6D-17, -1.1D-10, -2.0D-16, r^2= 1.1D+00 9070 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9071 ----- ------------ --------------- ----- ------------ --------------- 9072 9 1.078514 5 Ne pz 6 -0.780720 5 Ne pz 9073 9074 Vector 7 Occ=0.000000D+00 E= 1.031589D+00 Symmetry=b3u 9075 MO Center= 2.2D-26, 9.6D-28, 2.6D-27, r^2= 1.1D+00 9076 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9077 ----- ------------ --------------- ----- ------------ --------------- 9078 7 1.078515 5 Ne px 4 -0.780718 5 Ne px 9079 9080 Vector 8 Occ=0.000000D+00 E= 1.031596D+00 Symmetry=b2u 9081 MO Center= 7.8D-28, -3.4D-29, -2.3D-23, r^2= 1.1D+00 9082 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9083 ----- ------------ --------------- ----- ------------ --------------- 9084 8 1.078515 5 Ne py 5 -0.780716 5 Ne py 9085 9086 Vector 9 Occ=0.000000D+00 E= 1.287426D+00 Symmetry=ag 9087 MO Center= 1.8D-17, -1.8D-43, 1.4D-16, r^2= 9.4D-01 9088 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9089 ----- ------------ --------------- ----- ------------ --------------- 9090 3 2.680101 5 Ne s 2 -1.464381 5 Ne s 9091 10 -0.574746 5 Ne dxx 13 -0.574747 5 Ne dyy 9092 15 -0.574745 5 Ne dzz 9093 9094 Vector 10 Occ=0.000000D+00 E= 2.969359D+00 Symmetry=ag 9095 MO Center= 4.7D-17, 1.1D-26, 5.5D-17, r^2= 4.1D-01 9096 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9097 ----- ------------ --------------- ----- ------------ --------------- 9098 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx 9099 13 -0.258817 5 Ne dyy 9100 9101 Vector 11 Occ=0.000000D+00 E= 2.969360D+00 Symmetry=b2g 9102 MO Center= -7.3D-18, -1.2D-36, 1.5D-17, r^2= 4.1D-01 9103 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9104 ----- ------------ --------------- ----- ------------ --------------- 9105 12 1.732051 5 Ne dxz 9106 9107 Vector 12 Occ=0.000000D+00 E= 2.969361D+00 Symmetry=b3g 9108 MO Center= -4.7D-27, 1.3D-10, -3.8D-20, r^2= 4.1D-01 9109 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9110 ----- ------------ --------------- ----- ------------ --------------- 9111 14 1.732051 5 Ne dyz 9112 9113 Vector 13 Occ=0.000000D+00 E= 2.969363D+00 Symmetry=b1g 9114 MO Center= -1.1D-19, 2.8D-11, -5.3D-27, r^2= 4.1D-01 9115 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9116 ----- ------------ --------------- ----- ------------ --------------- 9117 11 1.732051 5 Ne dxy 9118 9119 Vector 14 Occ=0.000000D+00 E= 2.969364D+00 Symmetry=ag 9120 MO Center= 8.2D-18, 4.9D-26, -4.9D-18, r^2= 4.1D-01 9121 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9122 ----- ------------ --------------- ----- ------------ --------------- 9123 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx 9124 15 -0.258821 5 Ne dzz 9125 9126 Vector 15 Occ=0.000000D+00 E= 5.290230D+00 Symmetry=ag 9127 MO Center= -1.2D-20, 1.0D-25, -1.4D-18, r^2= 5.4D-01 9128 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9129 ----- ------------ --------------- ----- ------------ --------------- 9130 3 2.599002 5 Ne s 10 -1.405021 5 Ne dxx 9131 13 -1.405022 5 Ne dyy 15 -1.405021 5 Ne dzz 9132 1 -0.438181 5 Ne s 2 0.424258 5 Ne s 9133 9134 9135 center of mass 9136 -------------- 9137 x = 0.00000000 y = 0.00000000 z = 0.00000000 9138 9139 moments of inertia (a.u.) 9140 ------------------ 9141 0.000000000000 0.000000000000 0.000000000000 9142 0.000000000000 0.000000000000 0.000000000000 9143 0.000000000000 0.000000000000 0.000000000000 9144 9145 Multipole analysis of the density 9146 --------------------------------- 9147 9148 L x y z total alpha beta nuclear 9149 - - - - ----- ----- ---- ------- 9150 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 9151 9152 1 1 0 0 0.000000 0.000000 0.000000 0.000000 9153 1 0 1 0 0.000000 0.000000 0.000000 0.000000 9154 1 0 0 1 0.000000 0.000000 0.000000 0.000000 9155 9156 2 2 0 0 -3.140944 -1.570472 -1.570472 0.000000 9157 2 1 1 0 0.000000 0.000000 0.000000 0.000000 9158 2 1 0 1 0.000000 0.000000 0.000000 0.000000 9159 2 0 2 0 -3.140938 -1.570469 -1.570469 0.000000 9160 2 0 1 1 0.000000 0.000000 0.000000 0.000000 9161 2 0 0 2 -3.140949 -1.570475 -1.570475 0.000000 9162 9163 NWChem TDDFT Module 9164 ------------------- 9165 9166 9167 General Information 9168 ------------------- 9169 No. of orbitals : 30 9170 Alpha orbitals : 15 9171 Beta orbitals : 15 9172 Alpha frozen cores : 0 9173 Beta frozen cores : 0 9174 Alpha frozen virtuals : 0 9175 Beta frozen virtuals : 0 9176 Spin multiplicity : 1 9177 Number of AO functions : 15 9178 Use of symmetry is : off 9179 Symmetry adaption is : on 9180 Schwarz screening : 0.10D-07 9181 9182 XC Information 9183 -------------- 9184 Hartree-Fock (Exact) Exchange 1.00 9185 VWN IV Correlation Functional 1.00 local 9186 9187 TDDFT Information 9188 ----------------- 9189 Calculation type : Tamm-Dancoff TDDFT 9190 Wavefunction type : Restricted singlets & triplets 9191 No. of electrons : 10 9192 Alpha electrons : 5 9193 Beta electrons : 5 9194 No. of roots : 1 9195 Max subspacesize : 4200 9196 Max iterations : 100 9197 Target root : 1 9198 Target symmetry : none 9199 Symmetry restriction : off 9200 Algorithm : Optimal 9201 Davidson threshold : 0.10D-03 9202 9203 Memory Information 9204 ------------------ 9205 Available GA space size is 26214175 doubles 9206 Available MA space size is 26213013 doubles 9207 Length of a trial vector is 50 9208 Algorithm : Incore multiple tensor contraction 9209 Estimated peak GA usage is 632525 doubles 9210 Estimated peak MA usage is 600 doubles 9211 9212 1 smallest eigenvalue differences (eV) 9213-------------------------------------------------------- 9214 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 9215-------------------------------------------------------- 9216 1 1 5 6 b3g -0.912 1.032 52.891 9217-------------------------------------------------------- 9218 9219 Entering Davidson iterations 9220 Restricted singlet excited states 9221 9222 Iter NTrls NConv DeltaV DeltaE Time 9223 ---- ------ ------ --------- --------- --------- 9224 1 1 0 0.13E-01 0.10+100 0.1 9225 2 2 0 0.17E-01 0.24E-03 0.1 9226 3 3 0 0.44E-01 0.51E-02 0.1 9227 4 4 1 0.79E-09 0.60E-04 0.1 9228 ---- ------ ------ --------- --------- --------- 9229 Convergence criterion met 9230 9231 Ground state ag -129.252185111764 a.u. 9232 9233 ---------------------------------------------------------------------------- 9234 Root 1 singlet b3g 1.329781100 a.u. 36.1852 eV 9235 ---------------------------------------------------------------------------- 9236 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 9237 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 9238 Transition Moments YY 0.00000 YZ 0.00052 ZZ 0.00000 9239 Dipole Oscillator Strength 0.00000 9240 9241 Occ. 3 b1u --- Virt. 8 b2u 0.70648 9242 Occ. 5 b2u --- Virt. 6 b1u -0.70773 9243 9244 Target root = 1 9245 Target symmetry = none 9246 Ground state energy = -129.252185111764 9247 Excitation energy = 1.329781100166 9248 Excited state energy = -127.922404011598 9249 9250 9251 1 smallest eigenvalue differences (eV) 9252-------------------------------------------------------- 9253 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 9254-------------------------------------------------------- 9255 1 1 5 6 b3g -0.912 1.032 52.891 9256-------------------------------------------------------- 9257 9258 Entering Davidson iterations 9259 Restricted triplet excited states 9260 9261 Iter NTrls NConv DeltaV DeltaE Time 9262 ---- ------ ------ --------- --------- --------- 9263 1 1 0 0.25E-01 0.10+100 0.1 9264 2 2 0 0.15E+00 0.15E-01 0.1 9265 3 3 0 0.31E-01 0.62E-02 0.1 9266 4 4 1 0.40E-09 0.32E-04 0.1 9267 ---- ------ ------ --------- --------- --------- 9268 Convergence criterion met 9269 9270 Ground state ag -129.252185111764 a.u. 9271 9272 ---------------------------------------------------------------------------- 9273 Root 1 triplet b3g 1.286865938 a.u. 35.0174 eV 9274 ---------------------------------------------------------------------------- 9275 Transition Moments Spin forbidden 9276 Oscillator Strength Spin forbidden 9277 9278 Occ. 3 b1u --- Virt. 8 b2u -0.70694 9279 Occ. 5 b2u --- Virt. 6 b1u -0.70726 9280 9281 Target root = 1 9282 Target symmetry = none 9283 Ground state energy = -129.252185111764 9284 Excitation energy = 1.286865938004 9285 Excited state energy = -127.965319173761 9286 9287 9288 Task times cpu: 1.2s wall: 1.2s 9289 9290 9291 NWChem Input Module 9292 ------------------- 9293 9294 9295 xc_inp: hfexch multiplicative factor not found. 9296 9297 NWChem DFT Module 9298 ----------------- 9299 9300 9301 9302 9303 Summary of "ao basis" -> "ao basis" (cartesian) 9304 ------------------------------------------------------------------------------ 9305 Tag Description Shells Functions and Types 9306 ---------------- ------------------------------ ------ --------------------- 9307 Ne user specified 6 15 3s2p1d 9308 9309 9310 Symmetry analysis of basis 9311 -------------------------- 9312 9313 ag 6 9314 au 0 9315 b1g 1 9316 b1u 2 9317 b2g 1 9318 b2u 2 9319 b3g 1 9320 b3u 2 9321 9322 Caching 1-el integrals 9323 9324 General Information 9325 ------------------- 9326 SCF calculation type: DFT 9327 Wavefunction type: closed shell. 9328 No. of atoms : 5 9329 No. of electrons : 10 9330 Alpha electrons : 5 9331 Beta electrons : 5 9332 Charge : 0 9333 Spin multiplicity: 1 9334 Use of symmetry is: off; symmetry adaption is: on 9335 Maximum number of iterations: 30 9336 AO basis - number of functions: 15 9337 number of shells: 6 9338 Convergence on energy requested: 1.00D-06 9339 Convergence on density requested: 1.00D-05 9340 Convergence on gradient requested: 5.00D-04 9341 9342 XC Information 9343 -------------- 9344 Hartree-Fock (Exact) Exchange 1.000 9345 VWN V Correlation Functional 1.000 local 9346 9347 Grid Information 9348 ---------------- 9349 Grid used for XC integration: medium 9350 Radial quadrature: Mura-Knowles 9351 Angular quadrature: Lebedev. 9352 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 9353 --- ---------- --------- --------- --------- 9354 bq 0.00 0 0.0 0 9355 Ne 0.50 49 3.0 434 9356 Grid pruning is: on 9357 Number of quadrature shells: 49 9358 Spatial weights used: Erf1 9359 9360 Convergence Information 9361 ----------------------- 9362 Convergence aids based upon iterative change in 9363 total energy or number of iterations. 9364 Levelshifting, if invoked, occurs when the 9365 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 9366 DIIS, if invoked, will attempt to extrapolate 9367 using up to (NFOCK): 10 stored Fock matrices. 9368 9369 Damping( 0%) Levelshifting(0.5) DIIS 9370 --------------- ------------------- --------------- 9371 dE on: start ASAP start 9372 dE off: 2 iters 30 iters 30 iters 9373 9374 9375 Screening Tolerance Information 9376 ------------------------------- 9377 Density screening/tol_rho: 1.00D-10 9378 AO Gaussian exp screening on grid/accAOfunc: 14 9379 CD Gaussian exp screening on grid/accCDfunc: 20 9380 XC Gaussian exp screening on grid/accXCfunc: 20 9381 Schwarz screening/accCoul: 1.00D-08 9382 9383 9384 Superposition of Atomic Density Guess 9385 ------------------------------------- 9386 9387 Sum of atomic energies: -128.50462544 9388 9389 Non-variational initial energy 9390 ------------------------------ 9391 9392 Total energy = -128.504625 9393 1-e energy = -182.542959 9394 2-e energy = 54.038334 9395 HOMO = -0.852608 9396 LUMO = 1.078252 9397 9398 9399 Symmetry analysis of molecular orbitals - initial 9400 ------------------------------------------------- 9401 9402 Numbering of irreducible representations: 9403 9404 1 ag 2 au 3 b1g 4 b1u 5 b2g 9405 6 b2u 7 b3g 8 b3u 9406 9407 Orbital symmetries: 9408 9409 1 ag 2 ag 3 b1u 4 b3u 5 b2u 9410 6 b1u 7 b3u 8 b2u 9 ag 10 ag 9411 11 b2g 12 b3g 13 b1g 14 ag 15 ag 9412 9413 Time after variat. SCF: 23.4 9414 Time prior to 1st pass: 23.4 9415 9416 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 9417 Record size in doubles = 12289 No. of grid_pts per rec = 3070 9418 Max. records in memory = 9 Max. recs in file = ********* 9419 9420 9421 Memory utilization after 1st SCF pass: 9422 Heap Space remaining (MW): 13.00 12995161 9423 Stack Space remaining (MW): 13.11 13106992 9424 9425 convergence iter energy DeltaE RMS-Dens Diis-err time 9426 ---------------- ----- ----------------- --------- --------- --------- ------ 9427 d= 0,ls=0.0,diis 1 -129.2516711135 -1.29D+02 3.34D-03 6.77D-03 23.4 9428 d= 0,ls=0.0,diis 2 -129.2520791091 -4.08D-04 9.44D-04 1.60D-03 23.5 9429 d= 0,ls=0.0,diis 3 -129.2521850549 -1.06D-04 4.31D-05 1.44D-06 23.5 9430 d= 0,ls=0.0,diis 4 -129.2521851118 -5.69D-08 1.54D-06 4.13D-09 23.6 9431 9432 9433 Total DFT energy = -129.252185111764 9434 One electron energy = -182.747701712509 9435 Coulomb energy = 66.339467518855 9436 Exchange-Corr. energy = -12.843950918110 9437 Nuclear repulsion energy = 0.000000000000 9438 9439 Numeric. integr. density = 9.999999404161 9440 9441 Total iterative time = 0.2s 9442 9443 9444 9445 Occupations of the irreducible representations 9446 ---------------------------------------------- 9447 9448 irrep alpha beta 9449 -------- -------- -------- 9450 ag 2.0 2.0 9451 au 0.0 0.0 9452 b1g 0.0 0.0 9453 b1u 1.0 1.0 9454 b2g 0.0 0.0 9455 b2u 1.0 1.0 9456 b3g 0.0 0.0 9457 b3u 1.0 1.0 9458 9459 9460 DFT Final Molecular Orbital Analysis 9461 ------------------------------------ 9462 9463 Vector 1 Occ=2.000000D+00 E=-3.281762D+01 Symmetry=ag 9464 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 9465 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9466 ----- ------------ --------------- ----- ------------ --------------- 9467 1 1.000425 5 Ne s 9468 9469 Vector 2 Occ=2.000000D+00 E=-1.992678D+00 Symmetry=ag 9470 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 9471 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9472 ----- ------------ --------------- ----- ------------ --------------- 9473 2 0.581727 5 Ne s 3 0.487697 5 Ne s 9474 1 -0.257322 5 Ne s 9475 9476 Vector 3 Occ=2.000000D+00 E=-9.121265D-01 Symmetry=b1u 9477 MO Center= 2.3D-17, -2.2D-11, 1.0D-17, r^2= 3.5D-01 9478 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9479 ----- ------------ --------------- ----- ------------ --------------- 9480 6 0.810659 5 Ne pz 9 0.321712 5 Ne pz 9481 9482 Vector 4 Occ=2.000000D+00 E=-9.121251D-01 Symmetry=b3u 9483 MO Center= -7.3D-17, -2.8D-11, -1.5D-17, r^2= 3.5D-01 9484 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9485 ----- ------------ --------------- ----- ------------ --------------- 9486 4 0.810660 5 Ne px 7 0.321710 5 Ne px 9487 9488 Vector 5 Occ=2.000000D+00 E=-9.121236D-01 Symmetry=b2u 9489 MO Center= 8.3D-22, 7.1D-28, 2.6D-23, r^2= 3.5D-01 9490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9491 ----- ------------ --------------- ----- ------------ --------------- 9492 5 0.810662 5 Ne py 8 0.321707 5 Ne py 9493 9494 Vector 6 Occ=0.000000D+00 E= 1.031583D+00 Symmetry=b1u 9495 MO Center= -1.6D-17, -1.1D-10, -2.0D-16, r^2= 1.1D+00 9496 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9497 ----- ------------ --------------- ----- ------------ --------------- 9498 9 1.078514 5 Ne pz 6 -0.780720 5 Ne pz 9499 9500 Vector 7 Occ=0.000000D+00 E= 1.031589D+00 Symmetry=b3u 9501 MO Center= 2.2D-26, 9.6D-28, 2.6D-27, r^2= 1.1D+00 9502 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9503 ----- ------------ --------------- ----- ------------ --------------- 9504 7 1.078515 5 Ne px 4 -0.780718 5 Ne px 9505 9506 Vector 8 Occ=0.000000D+00 E= 1.031596D+00 Symmetry=b2u 9507 MO Center= 7.8D-28, -3.4D-29, -2.3D-23, r^2= 1.1D+00 9508 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9509 ----- ------------ --------------- ----- ------------ --------------- 9510 8 1.078515 5 Ne py 5 -0.780716 5 Ne py 9511 9512 Vector 9 Occ=0.000000D+00 E= 1.287426D+00 Symmetry=ag 9513 MO Center= 1.8D-17, -1.8D-43, 1.4D-16, r^2= 9.4D-01 9514 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9515 ----- ------------ --------------- ----- ------------ --------------- 9516 3 2.680101 5 Ne s 2 -1.464381 5 Ne s 9517 10 -0.574746 5 Ne dxx 13 -0.574747 5 Ne dyy 9518 15 -0.574745 5 Ne dzz 9519 9520 Vector 10 Occ=0.000000D+00 E= 2.969359D+00 Symmetry=ag 9521 MO Center= 4.7D-17, 1.1D-26, 5.5D-17, r^2= 4.1D-01 9522 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9523 ----- ------------ --------------- ----- ------------ --------------- 9524 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx 9525 13 -0.258817 5 Ne dyy 9526 9527 Vector 11 Occ=0.000000D+00 E= 2.969360D+00 Symmetry=b2g 9528 MO Center= -7.3D-18, -1.2D-36, 1.5D-17, r^2= 4.1D-01 9529 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9530 ----- ------------ --------------- ----- ------------ --------------- 9531 12 1.732051 5 Ne dxz 9532 9533 Vector 12 Occ=0.000000D+00 E= 2.969361D+00 Symmetry=b3g 9534 MO Center= -4.7D-27, 1.3D-10, -3.8D-20, r^2= 4.1D-01 9535 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9536 ----- ------------ --------------- ----- ------------ --------------- 9537 14 1.732051 5 Ne dyz 9538 9539 Vector 13 Occ=0.000000D+00 E= 2.969363D+00 Symmetry=b1g 9540 MO Center= -1.1D-19, 2.8D-11, -5.3D-27, r^2= 4.1D-01 9541 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9542 ----- ------------ --------------- ----- ------------ --------------- 9543 11 1.732051 5 Ne dxy 9544 9545 Vector 14 Occ=0.000000D+00 E= 2.969364D+00 Symmetry=ag 9546 MO Center= 8.2D-18, 4.9D-26, -4.9D-18, r^2= 4.1D-01 9547 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9548 ----- ------------ --------------- ----- ------------ --------------- 9549 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx 9550 15 -0.258821 5 Ne dzz 9551 9552 Vector 15 Occ=0.000000D+00 E= 5.290230D+00 Symmetry=ag 9553 MO Center= -1.2D-20, 1.0D-25, -1.4D-18, r^2= 5.4D-01 9554 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9555 ----- ------------ --------------- ----- ------------ --------------- 9556 3 2.599002 5 Ne s 10 -1.405021 5 Ne dxx 9557 13 -1.405022 5 Ne dyy 15 -1.405021 5 Ne dzz 9558 1 -0.438181 5 Ne s 2 0.424258 5 Ne s 9559 9560 9561 center of mass 9562 -------------- 9563 x = 0.00000000 y = 0.00000000 z = 0.00000000 9564 9565 moments of inertia (a.u.) 9566 ------------------ 9567 0.000000000000 0.000000000000 0.000000000000 9568 0.000000000000 0.000000000000 0.000000000000 9569 0.000000000000 0.000000000000 0.000000000000 9570 9571 Multipole analysis of the density 9572 --------------------------------- 9573 9574 L x y z total alpha beta nuclear 9575 - - - - ----- ----- ---- ------- 9576 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 9577 9578 1 1 0 0 0.000000 0.000000 0.000000 0.000000 9579 1 0 1 0 0.000000 0.000000 0.000000 0.000000 9580 1 0 0 1 0.000000 0.000000 0.000000 0.000000 9581 9582 2 2 0 0 -3.140944 -1.570472 -1.570472 0.000000 9583 2 1 1 0 0.000000 0.000000 0.000000 0.000000 9584 2 1 0 1 0.000000 0.000000 0.000000 0.000000 9585 2 0 2 0 -3.140938 -1.570469 -1.570469 0.000000 9586 2 0 1 1 0.000000 0.000000 0.000000 0.000000 9587 2 0 0 2 -3.140949 -1.570475 -1.570475 0.000000 9588 9589 NWChem TDDFT Module 9590 ------------------- 9591 9592 9593 General Information 9594 ------------------- 9595 No. of orbitals : 30 9596 Alpha orbitals : 15 9597 Beta orbitals : 15 9598 Alpha frozen cores : 0 9599 Beta frozen cores : 0 9600 Alpha frozen virtuals : 0 9601 Beta frozen virtuals : 0 9602 Spin multiplicity : 1 9603 Number of AO functions : 15 9604 Use of symmetry is : off 9605 Symmetry adaption is : on 9606 Schwarz screening : 0.10D-07 9607 9608 XC Information 9609 -------------- 9610 Hartree-Fock (Exact) Exchange 1.00 9611 VWN V Correlation Functional 1.00 local 9612 9613 TDDFT Information 9614 ----------------- 9615 Calculation type : Tamm-Dancoff TDDFT 9616 Wavefunction type : Restricted singlets & triplets 9617 No. of electrons : 10 9618 Alpha electrons : 5 9619 Beta electrons : 5 9620 No. of roots : 1 9621 Max subspacesize : 4200 9622 Max iterations : 100 9623 Target root : 1 9624 Target symmetry : none 9625 Symmetry restriction : off 9626 Algorithm : Optimal 9627 Davidson threshold : 0.10D-03 9628 9629 Memory Information 9630 ------------------ 9631 Available GA space size is 26214175 doubles 9632 Available MA space size is 26213013 doubles 9633 Length of a trial vector is 50 9634 Algorithm : Incore multiple tensor contraction 9635 Estimated peak GA usage is 632525 doubles 9636 Estimated peak MA usage is 600 doubles 9637 9638 1 smallest eigenvalue differences (eV) 9639-------------------------------------------------------- 9640 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 9641-------------------------------------------------------- 9642 1 1 5 6 b3g -0.912 1.032 52.891 9643-------------------------------------------------------- 9644 9645 Entering Davidson iterations 9646 Restricted singlet excited states 9647 9648 Iter NTrls NConv DeltaV DeltaE Time 9649 ---- ------ ------ --------- --------- --------- 9650 1 1 0 0.13E-01 0.10+100 0.1 9651 2 2 0 0.17E-01 0.24E-03 0.1 9652 3 3 0 0.44E-01 0.51E-02 0.1 9653 4 4 1 0.79E-09 0.60E-04 0.1 9654 ---- ------ ------ --------- --------- --------- 9655 Convergence criterion met 9656 9657 Ground state ag -129.252185111764 a.u. 9658 9659 ---------------------------------------------------------------------------- 9660 Root 1 singlet b3g 1.329781100 a.u. 36.1852 eV 9661 ---------------------------------------------------------------------------- 9662 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 9663 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 9664 Transition Moments YY 0.00000 YZ 0.00052 ZZ 0.00000 9665 Dipole Oscillator Strength 0.00000 9666 9667 Occ. 3 b1u --- Virt. 8 b2u 0.70648 9668 Occ. 5 b2u --- Virt. 6 b1u -0.70773 9669 9670 Target root = 1 9671 Target symmetry = none 9672 Ground state energy = -129.252185111764 9673 Excitation energy = 1.329781100166 9674 Excited state energy = -127.922404011598 9675 9676 9677 1 smallest eigenvalue differences (eV) 9678-------------------------------------------------------- 9679 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 9680-------------------------------------------------------- 9681 1 1 5 6 b3g -0.912 1.032 52.891 9682-------------------------------------------------------- 9683 9684 Entering Davidson iterations 9685 Restricted triplet excited states 9686 9687 Iter NTrls NConv DeltaV DeltaE Time 9688 ---- ------ ------ --------- --------- --------- 9689 1 1 0 0.24E-01 0.10+100 0.1 9690 2 2 0 0.15E+00 0.15E-01 0.1 9691 3 3 0 0.31E-01 0.63E-02 0.1 9692 4 4 1 0.44E-09 0.32E-04 0.1 9693 ---- ------ ------ --------- --------- --------- 9694 Convergence criterion met 9695 9696 Ground state ag -129.252185111764 a.u. 9697 9698 ---------------------------------------------------------------------------- 9699 Root 1 triplet b3g 1.287205963 a.u. 35.0267 eV 9700 ---------------------------------------------------------------------------- 9701 Transition Moments Spin forbidden 9702 Oscillator Strength Spin forbidden 9703 9704 Occ. 3 b1u --- Virt. 8 b2u -0.70694 9705 Occ. 5 b2u --- Virt. 6 b1u -0.70726 9706 9707 Target root = 1 9708 Target symmetry = none 9709 Ground state energy = -129.252185111764 9710 Excitation energy = 1.287205962973 9711 Excited state energy = -127.964979148792 9712 9713 9714 Task times cpu: 1.2s wall: 1.2s 9715 9716 9717 NWChem Input Module 9718 ------------------- 9719 9720 9721 xc_inp: hfexch multiplicative factor not found. 9722 9723 NWChem DFT Module 9724 ----------------- 9725 9726 9727 9728 9729 Summary of "ao basis" -> "ao basis" (cartesian) 9730 ------------------------------------------------------------------------------ 9731 Tag Description Shells Functions and Types 9732 ---------------- ------------------------------ ------ --------------------- 9733 Ne user specified 6 15 3s2p1d 9734 9735 9736 Symmetry analysis of basis 9737 -------------------------- 9738 9739 ag 6 9740 au 0 9741 b1g 1 9742 b1u 2 9743 b2g 1 9744 b2u 2 9745 b3g 1 9746 b3u 2 9747 9748 Caching 1-el integrals 9749 9750 General Information 9751 ------------------- 9752 SCF calculation type: DFT 9753 Wavefunction type: closed shell. 9754 No. of atoms : 5 9755 No. of electrons : 10 9756 Alpha electrons : 5 9757 Beta electrons : 5 9758 Charge : 0 9759 Spin multiplicity: 1 9760 Use of symmetry is: off; symmetry adaption is: on 9761 Maximum number of iterations: 30 9762 AO basis - number of functions: 15 9763 number of shells: 6 9764 Convergence on energy requested: 1.00D-06 9765 Convergence on density requested: 1.00D-05 9766 Convergence on gradient requested: 5.00D-04 9767 9768 XC Information 9769 -------------- 9770 Hartree-Fock (Exact) Exchange 1.000 9771 Perdew 1991 LDA Correlation Functional 1.000 local 9772 9773 Grid Information 9774 ---------------- 9775 Grid used for XC integration: medium 9776 Radial quadrature: Mura-Knowles 9777 Angular quadrature: Lebedev. 9778 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 9779 --- ---------- --------- --------- --------- 9780 bq 0.00 0 0.0 0 9781 Ne 0.50 49 3.0 434 9782 Grid pruning is: on 9783 Number of quadrature shells: 49 9784 Spatial weights used: Erf1 9785 9786 Convergence Information 9787 ----------------------- 9788 Convergence aids based upon iterative change in 9789 total energy or number of iterations. 9790 Levelshifting, if invoked, occurs when the 9791 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 9792 DIIS, if invoked, will attempt to extrapolate 9793 using up to (NFOCK): 10 stored Fock matrices. 9794 9795 Damping( 0%) Levelshifting(0.5) DIIS 9796 --------------- ------------------- --------------- 9797 dE on: start ASAP start 9798 dE off: 2 iters 30 iters 30 iters 9799 9800 9801 Screening Tolerance Information 9802 ------------------------------- 9803 Density screening/tol_rho: 1.00D-10 9804 AO Gaussian exp screening on grid/accAOfunc: 14 9805 CD Gaussian exp screening on grid/accCDfunc: 20 9806 XC Gaussian exp screening on grid/accXCfunc: 20 9807 Schwarz screening/accCoul: 1.00D-08 9808 9809 9810 Superposition of Atomic Density Guess 9811 ------------------------------------- 9812 9813 Sum of atomic energies: -128.50462544 9814 9815 Non-variational initial energy 9816 ------------------------------ 9817 9818 Total energy = -128.504625 9819 1-e energy = -182.542959 9820 2-e energy = 54.038334 9821 HOMO = -0.852608 9822 LUMO = 1.078252 9823 9824 9825 Symmetry analysis of molecular orbitals - initial 9826 ------------------------------------------------- 9827 9828 Numbering of irreducible representations: 9829 9830 1 ag 2 au 3 b1g 4 b1u 5 b2g 9831 6 b2u 7 b3g 8 b3u 9832 9833 Orbital symmetries: 9834 9835 1 ag 2 ag 3 b1u 4 b3u 5 b2u 9836 6 b1u 7 b3u 8 b2u 9 ag 10 ag 9837 11 b2g 12 b3g 13 b1g 14 ag 15 ag 9838 9839 Time after variat. SCF: 24.6 9840 Time prior to 1st pass: 24.6 9841 9842 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 9843 Record size in doubles = 12289 No. of grid_pts per rec = 3070 9844 Max. records in memory = 9 Max. recs in file = ********* 9845 9846 9847 Memory utilization after 1st SCF pass: 9848 Heap Space remaining (MW): 13.00 12995161 9849 Stack Space remaining (MW): 13.11 13106992 9850 9851 convergence iter energy DeltaE RMS-Dens Diis-err time 9852 ---------------- ----- ----------------- --------- --------- --------- ------ 9853 d= 0,ls=0.0,diis 1 -129.2480843390 -1.29D+02 3.31D-03 6.64D-03 24.6 9854 d= 0,ls=0.0,diis 2 -129.2484835184 -3.99D-04 9.35D-04 1.57D-03 24.7 9855 d= 0,ls=0.0,diis 3 -129.2485872559 -1.04D-04 4.28D-05 1.40D-06 24.7 9856 d= 0,ls=0.0,diis 4 -129.2485873112 -5.54D-08 1.50D-06 4.09D-09 24.8 9857 9858 9859 Total DFT energy = -129.248587311231 9860 One electron energy = -182.745614582019 9861 Coulomb energy = 66.337056538496 9862 Exchange-Corr. energy = -12.840029267708 9863 Nuclear repulsion energy = 0.000000000000 9864 9865 Numeric. integr. density = 9.999999403933 9866 9867 Total iterative time = 0.2s 9868 9869 9870 9871 Occupations of the irreducible representations 9872 ---------------------------------------------- 9873 9874 irrep alpha beta 9875 -------- -------- -------- 9876 ag 2.0 2.0 9877 au 0.0 0.0 9878 b1g 0.0 0.0 9879 b1u 1.0 1.0 9880 b2g 0.0 0.0 9881 b2u 1.0 1.0 9882 b3g 0.0 0.0 9883 b3u 1.0 1.0 9884 9885 9886 DFT Final Molecular Orbital Analysis 9887 ------------------------------------ 9888 9889 Vector 1 Occ=2.000000D+00 E=-3.281754D+01 Symmetry=ag 9890 MO Center= -8.4D-20, 1.1D-13, -1.3D-19, r^2= 9.5D-03 9891 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9892 ----- ------------ --------------- ----- ------------ --------------- 9893 1 1.000425 5 Ne s 9894 9895 Vector 2 Occ=2.000000D+00 E=-1.992419D+00 Symmetry=ag 9896 MO Center= 4.6D-17, 6.0D-11, 2.2D-18, r^2= 2.7D-01 9897 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9898 ----- ------------ --------------- ----- ------------ --------------- 9899 2 0.581694 5 Ne s 3 0.487772 5 Ne s 9900 1 -0.257323 5 Ne s 9901 9902 Vector 3 Occ=2.000000D+00 E=-9.118819D-01 Symmetry=b1u 9903 MO Center= 1.4D-17, -2.5D-11, -1.4D-17, r^2= 3.5D-01 9904 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9905 ----- ------------ --------------- ----- ------------ --------------- 9906 6 0.810614 5 Ne pz 9 0.321774 5 Ne pz 9907 9908 Vector 4 Occ=2.000000D+00 E=-9.118805D-01 Symmetry=b3u 9909 MO Center= -4.9D-17, -2.6D-11, -2.0D-17, r^2= 3.5D-01 9910 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9911 ----- ------------ --------------- ----- ------------ --------------- 9912 4 0.810615 5 Ne px 7 0.321772 5 Ne px 9913 9914 Vector 5 Occ=2.000000D+00 E=-9.118791D-01 Symmetry=b2u 9915 MO Center= 2.0D-17, -3.5D-11, -3.3D-17, r^2= 3.5D-01 9916 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9917 ----- ------------ --------------- ----- ------------ --------------- 9918 5 0.810617 5 Ne py 8 0.321770 5 Ne py 9919 9920 Vector 6 Occ=0.000000D+00 E= 1.031649D+00 Symmetry=b1u 9921 MO Center= -2.5D-33, 2.3D-27, -1.6D-18, r^2= 1.1D+00 9922 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9923 ----- ------------ --------------- ----- ------------ --------------- 9924 9 1.078495 5 Ne pz 6 -0.780767 5 Ne pz 9925 9926 Vector 7 Occ=0.000000D+00 E= 1.031656D+00 Symmetry=b3u 9927 MO Center= 1.2D-16, -1.1D-10, 2.8D-18, r^2= 1.1D+00 9928 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9929 ----- ------------ --------------- ----- ------------ --------------- 9930 7 1.078496 5 Ne px 4 -0.780765 5 Ne px 9931 9932 Vector 8 Occ=0.000000D+00 E= 1.031663D+00 Symmetry=b2u 9933 MO Center= 1.1D-22, 5.5D-12, -9.4D-28, r^2= 1.1D+00 9934 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9935 ----- ------------ --------------- ----- ------------ --------------- 9936 8 1.078497 5 Ne py 5 -0.780763 5 Ne py 9937 9938 Vector 9 Occ=0.000000D+00 E= 1.287507D+00 Symmetry=ag 9939 MO Center= -1.1D-16, -2.2D-10, 1.0D-17, r^2= 9.4D-01 9940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9941 ----- ------------ --------------- ----- ------------ --------------- 9942 3 2.680139 5 Ne s 2 -1.464387 5 Ne s 9943 10 -0.574773 5 Ne dxx 13 -0.574774 5 Ne dyy 9944 15 -0.574772 5 Ne dzz 9945 9946 Vector 10 Occ=0.000000D+00 E= 2.969601D+00 Symmetry=ag 9947 MO Center= 4.0D-19, 1.2D-11, 6.5D-18, r^2= 4.1D-01 9948 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9949 ----- ------------ --------------- ----- ------------ --------------- 9950 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx 9951 13 -0.258817 5 Ne dyy 9952 9953 Vector 11 Occ=0.000000D+00 E= 2.969601D+00 Symmetry=b2g 9954 MO Center= -1.4D-17, -4.5D-36, 1.7D-17, r^2= 4.1D-01 9955 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9956 ----- ------------ --------------- ----- ------------ --------------- 9957 12 1.732051 5 Ne dxz 9958 9959 Vector 12 Occ=0.000000D+00 E= 2.969603D+00 Symmetry=b3g 9960 MO Center= 1.4D-26, 2.5D-11, 3.3D-17, r^2= 4.1D-01 9961 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9962 ----- ------------ --------------- ----- ------------ --------------- 9963 14 1.732051 5 Ne dyz 9964 9965 Vector 13 Occ=0.000000D+00 E= 2.969605D+00 Symmetry=b1g 9966 MO Center= -2.0D-17, 1.3D-10, 3.9D-26, r^2= 4.1D-01 9967 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9968 ----- ------------ --------------- ----- ------------ --------------- 9969 11 1.732051 5 Ne dxy 9970 9971 Vector 14 Occ=0.000000D+00 E= 2.969605D+00 Symmetry=ag 9972 MO Center= -9.0D-18, 1.7D-10, -3.3D-18, r^2= 4.1D-01 9973 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9974 ----- ------------ --------------- ----- ------------ --------------- 9975 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx 9976 15 -0.258821 5 Ne dzz 9977 9978 Vector 15 Occ=0.000000D+00 E= 5.290401D+00 Symmetry=ag 9979 MO Center= 6.3D-18, 5.0D-12, 1.1D-20, r^2= 5.4D-01 9980 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 9981 ----- ------------ --------------- ----- ------------ --------------- 9982 3 2.598949 5 Ne s 10 -1.405010 5 Ne dxx 9983 13 -1.405011 5 Ne dyy 15 -1.405010 5 Ne dzz 9984 1 -0.438179 5 Ne s 2 0.424284 5 Ne s 9985 9986 9987 center of mass 9988 -------------- 9989 x = 0.00000000 y = 0.00000000 z = 0.00000000 9990 9991 moments of inertia (a.u.) 9992 ------------------ 9993 0.000000000000 0.000000000000 0.000000000000 9994 0.000000000000 0.000000000000 0.000000000000 9995 0.000000000000 0.000000000000 0.000000000000 9996 9997 Multipole analysis of the density 9998 --------------------------------- 9999 10000 L x y z total alpha beta nuclear 10001 - - - - ----- ----- ---- ------- 10002 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 10003 10004 1 1 0 0 0.000000 0.000000 0.000000 0.000000 10005 1 0 1 0 0.000000 0.000000 0.000000 0.000000 10006 1 0 0 1 0.000000 0.000000 0.000000 0.000000 10007 10008 2 2 0 0 -3.141312 -1.570656 -1.570656 0.000000 10009 2 1 1 0 0.000000 0.000000 0.000000 0.000000 10010 2 1 0 1 0.000000 0.000000 0.000000 0.000000 10011 2 0 2 0 -3.141307 -1.570653 -1.570653 0.000000 10012 2 0 1 1 0.000000 0.000000 0.000000 0.000000 10013 2 0 0 2 -3.141318 -1.570659 -1.570659 0.000000 10014 10015 NWChem TDDFT Module 10016 ------------------- 10017 10018 10019 General Information 10020 ------------------- 10021 No. of orbitals : 30 10022 Alpha orbitals : 15 10023 Beta orbitals : 15 10024 Alpha frozen cores : 0 10025 Beta frozen cores : 0 10026 Alpha frozen virtuals : 0 10027 Beta frozen virtuals : 0 10028 Spin multiplicity : 1 10029 Number of AO functions : 15 10030 Use of symmetry is : off 10031 Symmetry adaption is : on 10032 Schwarz screening : 0.10D-07 10033 10034 XC Information 10035 -------------- 10036 Hartree-Fock (Exact) Exchange 1.00 10037 Perdew 1991 LDA Correlation Functional 1.00 local 10038 10039 TDDFT Information 10040 ----------------- 10041 Calculation type : Tamm-Dancoff TDDFT 10042 Wavefunction type : Restricted singlets & triplets 10043 No. of electrons : 10 10044 Alpha electrons : 5 10045 Beta electrons : 5 10046 No. of roots : 1 10047 Max subspacesize : 4200 10048 Max iterations : 100 10049 Target root : 1 10050 Target symmetry : none 10051 Symmetry restriction : off 10052 Algorithm : Optimal 10053 Davidson threshold : 0.10D-03 10054 10055 Memory Information 10056 ------------------ 10057 Available GA space size is 26214175 doubles 10058 Available MA space size is 26213013 doubles 10059 Length of a trial vector is 50 10060 Algorithm : Incore multiple tensor contraction 10061 Estimated peak GA usage is 632525 doubles 10062 Estimated peak MA usage is 600 doubles 10063 10064 1 smallest eigenvalue differences (eV) 10065-------------------------------------------------------- 10066 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 10067-------------------------------------------------------- 10068 1 1 5 6 b3g -0.912 1.032 52.886 10069-------------------------------------------------------- 10070 10071 Entering Davidson iterations 10072 Restricted singlet excited states 10073 10074 Iter NTrls NConv DeltaV DeltaE Time 10075 ---- ------ ------ --------- --------- --------- 10076 1 1 0 0.13E-01 0.10+100 0.1 10077 2 2 0 0.17E-01 0.24E-03 0.1 10078 3 3 0 0.44E-01 0.51E-02 0.1 10079 4 4 1 0.54E-09 0.59E-04 0.1 10080 ---- ------ ------ --------- --------- --------- 10081 Convergence criterion met 10082 10083 Ground state ag -129.248587311231 a.u. 10084 10085 ---------------------------------------------------------------------------- 10086 Root 1 singlet b3g 1.329590500 a.u. 36.1800 eV 10087 ---------------------------------------------------------------------------- 10088 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 10089 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 10090 Transition Moments YY 0.00000 YZ 0.00051 ZZ 0.00000 10091 Dipole Oscillator Strength 0.00000 10092 10093 Occ. 3 b1u --- Virt. 8 b2u 0.70649 10094 Occ. 5 b2u --- Virt. 6 b1u -0.70773 10095 10096 Target root = 1 10097 Target symmetry = none 10098 Ground state energy = -129.248587311231 10099 Excitation energy = 1.329590500463 10100 Excited state energy = -127.918996810768 10101 10102 10103 1 smallest eigenvalue differences (eV) 10104-------------------------------------------------------- 10105 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 10106-------------------------------------------------------- 10107 1 1 5 6 b3g -0.912 1.032 52.886 10108-------------------------------------------------------- 10109 10110 Entering Davidson iterations 10111 Restricted triplet excited states 10112 10113 Iter NTrls NConv DeltaV DeltaE Time 10114 ---- ------ ------ --------- --------- --------- 10115 1 1 0 0.24E-01 0.10+100 0.1 10116 2 2 0 0.16E+00 0.15E-01 0.1 10117 3 3 0 0.32E-01 0.64E-02 0.1 10118 4 4 1 0.51E-09 0.33E-04 0.1 10119 ---- ------ ------ --------- --------- --------- 10120 Convergence criterion met 10121 10122 Ground state ag -129.248587311231 a.u. 10123 10124 ---------------------------------------------------------------------------- 10125 Root 1 triplet b3g 1.287298978 a.u. 35.0292 eV 10126 ---------------------------------------------------------------------------- 10127 Transition Moments Spin forbidden 10128 Oscillator Strength Spin forbidden 10129 10130 Occ. 3 b1u --- Virt. 8 b2u -0.70694 10131 Occ. 5 b2u --- Virt. 6 b1u -0.70726 10132 10133 Target root = 1 10134 Target symmetry = none 10135 Ground state energy = -129.248587311231 10136 Excitation energy = 1.287298977501 10137 Excited state energy = -127.961288333729 10138 10139 10140 Task times cpu: 1.2s wall: 1.2s 10141 10142 10143 NWChem Input Module 10144 ------------------- 10145 10146 10147 xc_inp: hfexch multiplicative factor not found. 10148 10149 NWChem DFT Module 10150 ----------------- 10151 10152 10153 10154 10155 Summary of "ao basis" -> "ao basis" (cartesian) 10156 ------------------------------------------------------------------------------ 10157 Tag Description Shells Functions and Types 10158 ---------------- ------------------------------ ------ --------------------- 10159 Ne user specified 6 15 3s2p1d 10160 10161 10162 Symmetry analysis of basis 10163 -------------------------- 10164 10165 ag 6 10166 au 0 10167 b1g 1 10168 b1u 2 10169 b2g 1 10170 b2u 2 10171 b3g 1 10172 b3u 2 10173 10174 Caching 1-el integrals 10175 10176 General Information 10177 ------------------- 10178 SCF calculation type: DFT 10179 Wavefunction type: closed shell. 10180 No. of atoms : 5 10181 No. of electrons : 10 10182 Alpha electrons : 5 10183 Beta electrons : 5 10184 Charge : 0 10185 Spin multiplicity: 1 10186 Use of symmetry is: off; symmetry adaption is: on 10187 Maximum number of iterations: 30 10188 AO basis - number of functions: 15 10189 number of shells: 6 10190 Convergence on energy requested: 1.00D-06 10191 Convergence on density requested: 1.00D-05 10192 Convergence on gradient requested: 5.00D-04 10193 10194 XC Information 10195 -------------- 10196 Hartree-Fock (Exact) Exchange 1.000 10197 Becke 1997 Correlation Potential 1.000 10198 10199 Grid Information 10200 ---------------- 10201 Grid used for XC integration: medium 10202 Radial quadrature: Mura-Knowles 10203 Angular quadrature: Lebedev. 10204 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 10205 --- ---------- --------- --------- --------- 10206 bq 0.00 0 0.0 0 10207 Ne 0.50 49 3.0 434 10208 Grid pruning is: on 10209 Number of quadrature shells: 49 10210 Spatial weights used: Erf1 10211 10212 Convergence Information 10213 ----------------------- 10214 Convergence aids based upon iterative change in 10215 total energy or number of iterations. 10216 Levelshifting, if invoked, occurs when the 10217 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 10218 DIIS, if invoked, will attempt to extrapolate 10219 using up to (NFOCK): 10 stored Fock matrices. 10220 10221 Damping( 0%) Levelshifting(0.5) DIIS 10222 --------------- ------------------- --------------- 10223 dE on: start ASAP start 10224 dE off: 2 iters 30 iters 30 iters 10225 10226 10227 Screening Tolerance Information 10228 ------------------------------- 10229 Density screening/tol_rho: 1.00D-10 10230 AO Gaussian exp screening on grid/accAOfunc: 14 10231 CD Gaussian exp screening on grid/accCDfunc: 20 10232 XC Gaussian exp screening on grid/accXCfunc: 20 10233 Schwarz screening/accCoul: 1.00D-08 10234 10235 10236 Superposition of Atomic Density Guess 10237 ------------------------------------- 10238 10239 Sum of atomic energies: -128.50462544 10240 10241 Non-variational initial energy 10242 ------------------------------ 10243 10244 Total energy = -128.504625 10245 1-e energy = -182.542959 10246 2-e energy = 54.038334 10247 HOMO = -0.852608 10248 LUMO = 1.078252 10249 10250 10251 Symmetry analysis of molecular orbitals - initial 10252 ------------------------------------------------- 10253 10254 Numbering of irreducible representations: 10255 10256 1 ag 2 au 3 b1g 4 b1u 5 b2g 10257 6 b2u 7 b3g 8 b3u 10258 10259 Orbital symmetries: 10260 10261 1 ag 2 ag 3 b1u 4 b3u 5 b2u 10262 6 b1u 7 b3u 8 b2u 9 ag 10 ag 10263 11 b2g 12 b3g 13 b1g 14 ag 15 ag 10264 10265 Time after variat. SCF: 25.7 10266 Time prior to 1st pass: 25.7 10267 10268 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 10269 Record size in doubles = 12289 No. of grid_pts per rec = 3070 10270 Max. records in memory = 9 Max. recs in file = ********* 10271 10272 10273 Memory utilization after 1st SCF pass: 10274 Heap Space remaining (MW): 13.00 12995161 10275 Stack Space remaining (MW): 13.11 13106992 10276 10277 convergence iter energy DeltaE RMS-Dens Diis-err time 10278 ---------------- ----- ----------------- --------- --------- --------- ------ 10279 d= 0,ls=0.0,diis 1 -128.9884868478 -1.29D+02 2.59D-03 3.65D-03 25.9 10280 d= 0,ls=0.0,diis 2 -128.9887251543 -2.38D-04 7.05D-04 9.25D-04 26.1 10281 d= 0,ls=0.0,diis 3 -128.9886295579 9.56D-05 4.29D-05 1.66D-06 26.2 10282 d= 0,ls=0.0,diis 4 -128.9886296439 -8.60D-08 4.47D-06 1.89D-08 26.4 10283 10284 10285 Total DFT energy = -128.988629643903 10286 One electron energy = -182.702287437598 10287 Coulomb energy = 66.286621062495 10288 Exchange-Corr. energy = -12.572963268801 10289 Nuclear repulsion energy = 0.000000000000 10290 10291 Numeric. integr. density = 9.999999399614 10292 10293 Total iterative time = 0.7s 10294 10295 10296 10297 Occupations of the irreducible representations 10298 ---------------------------------------------- 10299 10300 irrep alpha beta 10301 -------- -------- -------- 10302 ag 2.0 2.0 10303 au 0.0 0.0 10304 b1g 0.0 0.0 10305 b1u 1.0 1.0 10306 b2g 0.0 0.0 10307 b2u 1.0 1.0 10308 b3g 0.0 0.0 10309 b3u 1.0 1.0 10310 10311 10312 DFT Final Molecular Orbital Analysis 10313 ------------------------------------ 10314 10315 Vector 1 Occ=2.000000D+00 E=-3.278817D+01 Symmetry=ag 10316 MO Center= -1.5D-20, -9.7D-14, -2.7D-21, r^2= 9.5D-03 10317 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10318 ----- ------------ --------------- ----- ------------ --------------- 10319 1 1.000344 5 Ne s 10320 10321 Vector 2 Occ=2.000000D+00 E=-1.979114D+00 Symmetry=ag 10322 MO Center= -8.0D-18, -3.0D-11, -6.0D-18, r^2= 2.7D-01 10323 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10324 ----- ------------ --------------- ----- ------------ --------------- 10325 2 0.580664 5 Ne s 3 0.489206 5 Ne s 10326 1 -0.257377 5 Ne s 10327 10328 Vector 3 Occ=2.000000D+00 E=-8.993016D-01 Symmetry=b1u 10329 MO Center= -2.0D-18, 6.4D-11, 6.0D-18, r^2= 3.5D-01 10330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10331 ----- ------------ --------------- ----- ------------ --------------- 10332 6 0.809755 5 Ne pz 9 0.322959 5 Ne pz 10333 10334 Vector 4 Occ=2.000000D+00 E=-8.993001D-01 Symmetry=b3u 10335 MO Center= 1.0D-17, 6.4D-11, -3.4D-18, r^2= 3.5D-01 10336 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10337 ----- ------------ --------------- ----- ------------ --------------- 10338 4 0.809757 5 Ne px 7 0.322957 5 Ne px 10339 10340 Vector 5 Occ=2.000000D+00 E=-8.992987D-01 Symmetry=b2u 10341 MO Center= -2.3D-21, 3.9D-11, 7.9D-23, r^2= 3.5D-01 10342 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10343 ----- ------------ --------------- ----- ------------ --------------- 10344 5 0.809759 5 Ne py 8 0.322955 5 Ne py 10345 10346 Vector 6 Occ=0.000000D+00 E= 1.042040D+00 Symmetry=b1u 10347 MO Center= -8.6D-35, -5.9D-27, 1.8D-20, r^2= 1.1D+00 10348 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10349 ----- ------------ --------------- ----- ------------ --------------- 10350 9 1.078141 5 Ne pz 6 -0.781657 5 Ne pz 10351 10352 Vector 7 Occ=0.000000D+00 E= 1.042047D+00 Symmetry=b3u 10353 MO Center= -3.8D-20, 2.9D-27, -2.0D-34, r^2= 1.1D+00 10354 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10355 ----- ------------ --------------- ----- ------------ --------------- 10356 7 1.078142 5 Ne px 4 -0.781655 5 Ne px 10357 10358 Vector 8 Occ=0.000000D+00 E= 1.042054D+00 Symmetry=b2u 10359 MO Center= 3.4D-27, -9.5D-12, 3.3D-28, r^2= 1.1D+00 10360 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10361 ----- ------------ --------------- ----- ------------ --------------- 10362 8 1.078143 5 Ne py 5 -0.781653 5 Ne py 10363 10364 Vector 9 Occ=0.000000D+00 E= 1.295478D+00 Symmetry=ag 10365 MO Center= 3.0D-19, 2.7D-28, 1.8D-18, r^2= 9.4D-01 10366 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10367 ----- ------------ --------------- ----- ------------ --------------- 10368 3 2.682108 5 Ne s 2 -1.464398 5 Ne s 10369 10 -0.576021 5 Ne dxx 13 -0.576022 5 Ne dyy 10370 15 -0.576020 5 Ne dzz 10371 10372 Vector 10 Occ=0.000000D+00 E= 2.981800D+00 Symmetry=ag 10373 MO Center= -3.0D-18, 1.3D-27, -9.1D-19, r^2= 4.1D-01 10374 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10375 ----- ------------ --------------- ----- ------------ --------------- 10376 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx 10377 13 -0.258817 5 Ne dyy 10378 10379 Vector 11 Occ=0.000000D+00 E= 2.981800D+00 Symmetry=b2g 10380 MO Center= 2.0D-18, -1.0D-27, 3.4D-18, r^2= 4.1D-01 10381 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10382 ----- ------------ --------------- ----- ------------ --------------- 10383 12 1.732051 5 Ne dxz 10384 10385 Vector 12 Occ=0.000000D+00 E= 2.981802D+00 Symmetry=b3g 10386 MO Center= -3.5D-20, -6.4D-11, 3.6D-27, r^2= 4.1D-01 10387 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10388 ----- ------------ --------------- ----- ------------ --------------- 10389 14 1.732051 5 Ne dyz 10390 10391 Vector 13 Occ=0.000000D+00 E= 2.981804D+00 Symmetry=b1g 10392 MO Center= 2.1D-19, -6.4D-11, 1.8D-21, r^2= 4.1D-01 10393 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10394 ----- ------------ --------------- ----- ------------ --------------- 10395 11 1.732051 5 Ne dxy 10396 10397 Vector 14 Occ=0.000000D+00 E= 2.981804D+00 Symmetry=ag 10398 MO Center= 4.2D-19, 6.5D-26, -9.4D-19, r^2= 4.1D-01 10399 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10400 ----- ------------ --------------- ----- ------------ --------------- 10401 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx 10402 15 -0.258821 5 Ne dzz 10403 10404 Vector 15 Occ=0.000000D+00 E= 5.303641D+00 Symmetry=ag 10405 MO Center= 2.3D-20, -4.4D-25, -1.9D-20, r^2= 5.4D-01 10406 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10407 ----- ------------ --------------- ----- ------------ --------------- 10408 3 2.596649 5 Ne s 10 -1.404501 5 Ne dxx 10409 13 -1.404502 5 Ne dyy 15 -1.404501 5 Ne dzz 10410 1 -0.438331 5 Ne s 2 0.425654 5 Ne s 10411 10412 10413 center of mass 10414 -------------- 10415 x = 0.00000000 y = 0.00000000 z = 0.00000000 10416 10417 moments of inertia (a.u.) 10418 ------------------ 10419 0.000000000000 0.000000000000 0.000000000000 10420 0.000000000000 0.000000000000 0.000000000000 10421 0.000000000000 0.000000000000 0.000000000000 10422 10423 Multipole analysis of the density 10424 --------------------------------- 10425 10426 L x y z total alpha beta nuclear 10427 - - - - ----- ----- ---- ------- 10428 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 10429 10430 1 1 0 0 0.000000 0.000000 0.000000 0.000000 10431 1 0 1 0 0.000000 0.000000 0.000000 0.000000 10432 1 0 0 1 0.000000 0.000000 0.000000 0.000000 10433 10434 2 2 0 0 -3.148618 -1.574309 -1.574309 0.000000 10435 2 1 1 0 0.000000 0.000000 0.000000 0.000000 10436 2 1 0 1 0.000000 0.000000 0.000000 0.000000 10437 2 0 2 0 -3.148613 -1.574306 -1.574306 0.000000 10438 2 0 1 1 0.000000 0.000000 0.000000 0.000000 10439 2 0 0 2 -3.148624 -1.574312 -1.574312 0.000000 10440 10441 NWChem TDDFT Module 10442 ------------------- 10443 10444 10445 General Information 10446 ------------------- 10447 No. of orbitals : 30 10448 Alpha orbitals : 15 10449 Beta orbitals : 15 10450 Alpha frozen cores : 0 10451 Beta frozen cores : 0 10452 Alpha frozen virtuals : 0 10453 Beta frozen virtuals : 0 10454 Spin multiplicity : 1 10455 Number of AO functions : 15 10456 Use of symmetry is : off 10457 Symmetry adaption is : on 10458 Schwarz screening : 0.10D-07 10459 10460 XC Information 10461 -------------- 10462 Hartree-Fock (Exact) Exchange 1.00 10463 Becke 1997 Correlation Potential 1.00 10464 10465 TDDFT Information 10466 ----------------- 10467 Calculation type : Tamm-Dancoff TDDFT 10468 Wavefunction type : Restricted singlets & triplets 10469 No. of electrons : 10 10470 Alpha electrons : 5 10471 Beta electrons : 5 10472 No. of roots : 1 10473 Max subspacesize : 4200 10474 Max iterations : 100 10475 Target root : 1 10476 Target symmetry : none 10477 Symmetry restriction : off 10478 Algorithm : Optimal 10479 Davidson threshold : 0.10D-03 10480 10481 Memory Information 10482 ------------------ 10483 Available GA space size is 26214175 doubles 10484 Available MA space size is 26213013 doubles 10485 Length of a trial vector is 50 10486 Algorithm : Incore multiple tensor contraction 10487 Estimated peak GA usage is 632525 doubles 10488 Estimated peak MA usage is 600 doubles 10489 10490 1 smallest eigenvalue differences (eV) 10491-------------------------------------------------------- 10492 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 10493-------------------------------------------------------- 10494 1 1 5 6 b3g -0.899 1.042 52.827 10495-------------------------------------------------------- 10496 10497 Entering Davidson iterations 10498 Restricted singlet excited states 10499 10500 Iter NTrls NConv DeltaV DeltaE Time 10501 ---- ------ ------ --------- --------- --------- 10502 1 1 0 0.13E-01 0.10+100 0.2 10503 2 2 0 0.24E-01 0.39E-03 0.3 10504 3 3 0 0.34E-01 0.61E-02 0.3 10505 4 4 1 0.11E-08 0.36E-04 0.3 10506 ---- ------ ------ --------- --------- --------- 10507 Convergence criterion met 10508 10509 Ground state ag -128.988629643903 a.u. 10510 10511 ---------------------------------------------------------------------------- 10512 Root 1 singlet b3g 1.327157849 a.u. 36.1138 eV 10513 ---------------------------------------------------------------------------- 10514 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 10515 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 10516 Transition Moments YY 0.00000 YZ 0.00043 ZZ 0.00000 10517 Dipole Oscillator Strength 0.00000 10518 10519 Occ. 3 b1u --- Virt. 8 b2u 0.70659 10520 Occ. 5 b2u --- Virt. 6 b1u -0.70762 10521 10522 Target root = 1 10523 Target symmetry = none 10524 Ground state energy = -128.988629643903 10525 Excitation energy = 1.327157848532 10526 Excited state energy = -127.661471795371 10527 10528 10529 1 smallest eigenvalue differences (eV) 10530-------------------------------------------------------- 10531 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 10532-------------------------------------------------------- 10533 1 1 5 6 b3g -0.899 1.042 52.827 10534-------------------------------------------------------- 10535 10536 Entering Davidson iterations 10537 Restricted triplet excited states 10538 10539 Iter NTrls NConv DeltaV DeltaE Time 10540 ---- ------ ------ --------- --------- --------- 10541 1 1 0 0.20E-01 0.10+100 0.3 10542 2 2 0 0.15E+00 0.77E-02 0.3 10543 3 3 0 0.41E-01 0.85E-02 0.3 10544 4 4 1 0.25E-08 0.54E-04 0.3 10545 ---- ------ ------ --------- --------- --------- 10546 Convergence criterion met 10547 10548 Ground state ag -128.988629643903 a.u. 10549 10550 ---------------------------------------------------------------------------- 10551 Root 1 triplet b3g 1.294762013 a.u. 35.2323 eV 10552 ---------------------------------------------------------------------------- 10553 Transition Moments Spin forbidden 10554 Oscillator Strength Spin forbidden 10555 10556 Occ. 3 b1u --- Virt. 8 b2u -0.70689 10557 Occ. 5 b2u --- Virt. 6 b1u -0.70731 10558 10559 Target root = 1 10560 Target symmetry = none 10561 Ground state energy = -128.988629643903 10562 Excitation energy = 1.294762013468 10563 Excited state energy = -127.693867630436 10564 10565 10566 Task times cpu: 2.7s wall: 2.7s 10567 10568 10569 NWChem Input Module 10570 ------------------- 10571 10572 10573 xc_inp: hfexch multiplicative factor not found. 10574 10575 NWChem DFT Module 10576 ----------------- 10577 10578 10579 10580 10581 Summary of "ao basis" -> "ao basis" (cartesian) 10582 ------------------------------------------------------------------------------ 10583 Tag Description Shells Functions and Types 10584 ---------------- ------------------------------ ------ --------------------- 10585 Ne user specified 6 15 3s2p1d 10586 10587 10588 Symmetry analysis of basis 10589 -------------------------- 10590 10591 ag 6 10592 au 0 10593 b1g 1 10594 b1u 2 10595 b2g 1 10596 b2u 2 10597 b3g 1 10598 b3u 2 10599 10600 Caching 1-el integrals 10601 10602 General Information 10603 ------------------- 10604 SCF calculation type: DFT 10605 Wavefunction type: closed shell. 10606 No. of atoms : 5 10607 No. of electrons : 10 10608 Alpha electrons : 5 10609 Beta electrons : 5 10610 Charge : 0 10611 Spin multiplicity: 1 10612 Use of symmetry is: off; symmetry adaption is: on 10613 Maximum number of iterations: 30 10614 AO basis - number of functions: 15 10615 number of shells: 6 10616 Convergence on energy requested: 1.00D-06 10617 Convergence on density requested: 1.00D-05 10618 Convergence on gradient requested: 5.00D-04 10619 10620 XC Information 10621 -------------- 10622 Hartree-Fock (Exact) Exchange 1.000 10623 Becke 1997-1 Correlation Potential 1.000 10624 10625 Grid Information 10626 ---------------- 10627 Grid used for XC integration: medium 10628 Radial quadrature: Mura-Knowles 10629 Angular quadrature: Lebedev. 10630 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 10631 --- ---------- --------- --------- --------- 10632 bq 0.00 0 0.0 0 10633 Ne 0.50 49 3.0 434 10634 Grid pruning is: on 10635 Number of quadrature shells: 49 10636 Spatial weights used: Erf1 10637 10638 Convergence Information 10639 ----------------------- 10640 Convergence aids based upon iterative change in 10641 total energy or number of iterations. 10642 Levelshifting, if invoked, occurs when the 10643 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 10644 DIIS, if invoked, will attempt to extrapolate 10645 using up to (NFOCK): 10 stored Fock matrices. 10646 10647 Damping( 0%) Levelshifting(0.5) DIIS 10648 --------------- ------------------- --------------- 10649 dE on: start ASAP start 10650 dE off: 2 iters 30 iters 30 iters 10651 10652 10653 Screening Tolerance Information 10654 ------------------------------- 10655 Density screening/tol_rho: 1.00D-10 10656 AO Gaussian exp screening on grid/accAOfunc: 14 10657 CD Gaussian exp screening on grid/accCDfunc: 20 10658 XC Gaussian exp screening on grid/accXCfunc: 20 10659 Schwarz screening/accCoul: 1.00D-08 10660 10661 10662 Superposition of Atomic Density Guess 10663 ------------------------------------- 10664 10665 Sum of atomic energies: -128.50462544 10666 10667 Non-variational initial energy 10668 ------------------------------ 10669 10670 Total energy = -128.504625 10671 1-e energy = -182.542959 10672 2-e energy = 54.038334 10673 HOMO = -0.852608 10674 LUMO = 1.078252 10675 10676 10677 Symmetry analysis of molecular orbitals - initial 10678 ------------------------------------------------- 10679 10680 Numbering of irreducible representations: 10681 10682 1 ag 2 au 3 b1g 4 b1u 5 b2g 10683 6 b2u 7 b3g 8 b3u 10684 10685 Orbital symmetries: 10686 10687 1 ag 2 ag 3 b1u 4 b3u 5 b2u 10688 6 b1u 7 b3u 8 b2u 9 ag 10 ag 10689 11 b2g 12 b3g 13 b1g 14 ag 15 ag 10690 10691 Time after variat. SCF: 28.5 10692 Time prior to 1st pass: 28.5 10693 10694 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 10695 Record size in doubles = 12289 No. of grid_pts per rec = 3070 10696 Max. records in memory = 9 Max. recs in file = ********* 10697 10698 10699 Memory utilization after 1st SCF pass: 10700 Heap Space remaining (MW): 13.00 12995161 10701 Stack Space remaining (MW): 13.11 13106992 10702 10703 convergence iter energy DeltaE RMS-Dens Diis-err time 10704 ---------------- ----- ----------------- --------- --------- --------- ------ 10705 d= 0,ls=0.0,diis 1 -128.9625428722 -1.29D+02 2.54D-03 3.46D-03 28.6 10706 d= 0,ls=0.0,diis 2 -128.9627720607 -2.29D-04 6.88D-04 8.88D-04 28.8 10707 d= 0,ls=0.0,diis 3 -128.9626221808 1.50D-04 4.53D-05 1.94D-06 28.9 10708 d= 0,ls=0.0,diis 4 -128.9626222917 -1.11D-07 5.58D-06 2.91D-08 29.1 10709 10710 10711 Total DFT energy = -128.962622291730 10712 One electron energy = -182.699829163174 10713 Coulomb energy = 66.283702891228 10714 Exchange-Corr. energy = -12.546496019783 10715 Nuclear repulsion energy = 0.000000000000 10716 10717 Numeric. integr. density = 9.999999399442 10718 10719 Total iterative time = 0.7s 10720 10721 10722 10723 Occupations of the irreducible representations 10724 ---------------------------------------------- 10725 10726 irrep alpha beta 10727 -------- -------- -------- 10728 ag 2.0 2.0 10729 au 0.0 0.0 10730 b1g 0.0 0.0 10731 b1u 1.0 1.0 10732 b2g 0.0 0.0 10733 b2u 1.0 1.0 10734 b3g 0.0 0.0 10735 b3u 1.0 1.0 10736 10737 10738 DFT Final Molecular Orbital Analysis 10739 ------------------------------------ 10740 10741 Vector 1 Occ=2.000000D+00 E=-3.278518D+01 Symmetry=ag 10742 MO Center= -2.2D-20, -2.0D-13, -3.0D-20, r^2= 9.5D-03 10743 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10744 ----- ------------ --------------- ----- ------------ --------------- 10745 1 1.000327 5 Ne s 10746 10747 Vector 2 Occ=2.000000D+00 E=-1.978570D+00 Symmetry=ag 10748 MO Center= -4.4D-18, -1.5D-10, -1.1D-17, r^2= 2.7D-01 10749 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10750 ----- ------------ --------------- ----- ------------ --------------- 10751 2 0.580504 5 Ne s 3 0.489452 5 Ne s 10752 1 -0.257393 5 Ne s 10753 10754 Vector 3 Occ=2.000000D+00 E=-8.989849D-01 Symmetry=b1u 10755 MO Center= 9.4D-36, 7.0D-34, 1.2D-17, r^2= 3.5D-01 10756 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10757 ----- ------------ --------------- ----- ------------ --------------- 10758 6 0.809720 5 Ne pz 9 0.323007 5 Ne pz 10759 10760 Vector 4 Occ=2.000000D+00 E=-8.989834D-01 Symmetry=b3u 10761 MO Center= -1.5D-17, 3.6D-11, -5.5D-18, r^2= 3.5D-01 10762 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10763 ----- ------------ --------------- ----- ------------ --------------- 10764 4 0.809722 5 Ne px 7 0.323005 5 Ne px 10765 10766 Vector 5 Occ=2.000000D+00 E=-8.989820D-01 Symmetry=b2u 10767 MO Center= -6.8D-18, 1.0D-10, 3.2D-17, r^2= 3.5D-01 10768 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10769 ----- ------------ --------------- ----- ------------ --------------- 10770 5 0.809724 5 Ne py 8 0.323003 5 Ne py 10771 10772 Vector 6 Occ=0.000000D+00 E= 1.042338D+00 Symmetry=b1u 10773 MO Center= 7.3D-34, 8.5D-34, -3.5D-19, r^2= 1.1D+00 10774 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10775 ----- ------------ --------------- ----- ------------ --------------- 10776 9 1.078127 5 Ne pz 6 -0.781693 5 Ne pz 10777 10778 Vector 7 Occ=0.000000D+00 E= 1.042345D+00 Symmetry=b3u 10779 MO Center= -4.4D-17, 2.1D-10, -8.7D-19, r^2= 1.1D+00 10780 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10781 ----- ------------ --------------- ----- ------------ --------------- 10782 7 1.078127 5 Ne px 4 -0.781691 5 Ne px 10783 10784 Vector 8 Occ=0.000000D+00 E= 1.042352D+00 Symmetry=b2u 10785 MO Center= 9.9D-22, -1.4D-11, -1.2D-27, r^2= 1.1D+00 10786 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10787 ----- ------------ --------------- ----- ------------ --------------- 10788 8 1.078128 5 Ne py 5 -0.781690 5 Ne py 10789 10790 Vector 9 Occ=0.000000D+00 E= 1.295202D+00 Symmetry=ag 10791 MO Center= 4.4D-17, 4.4D-10, 1.5D-33, r^2= 9.4D-01 10792 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10793 ----- ------------ --------------- ----- ------------ --------------- 10794 3 2.682326 5 Ne s 2 -1.464415 5 Ne s 10795 10 -0.576168 5 Ne dxx 13 -0.576170 5 Ne dyy 10796 15 -0.576167 5 Ne dzz 10797 10798 Vector 10 Occ=0.000000D+00 E= 2.982172D+00 Symmetry=ag 10799 MO Center= 1.7D-17, -2.5D-11, 1.4D-20, r^2= 4.1D-01 10800 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10801 ----- ------------ --------------- ----- ------------ --------------- 10802 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx 10803 13 -0.258817 5 Ne dyy 10804 10805 Vector 11 Occ=0.000000D+00 E= 2.982173D+00 Symmetry=b2g 10806 MO Center= 5.0D-27, 4.9D-27, 6.5D-18, r^2= 4.1D-01 10807 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10808 ----- ------------ --------------- ----- ------------ --------------- 10809 12 1.732051 5 Ne dxz 10810 10811 Vector 12 Occ=0.000000D+00 E= 2.982174D+00 Symmetry=b3g 10812 MO Center= 3.7D-27, -1.6D-27, -3.2D-17, r^2= 4.1D-01 10813 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10814 ----- ------------ --------------- ----- ------------ --------------- 10815 14 1.732051 5 Ne dyz 10816 10817 Vector 13 Occ=0.000000D+00 E= 2.982176D+00 Symmetry=b1g 10818 MO Center= 6.7D-18, -2.5D-10, -4.6D-20, r^2= 4.1D-01 10819 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10820 ----- ------------ --------------- ----- ------------ --------------- 10821 11 1.732051 5 Ne dxy 10822 10823 Vector 14 Occ=0.000000D+00 E= 2.982176D+00 Symmetry=ag 10824 MO Center= 3.0D-18, -3.5D-10, -1.4D-27, r^2= 4.1D-01 10825 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10826 ----- ------------ --------------- ----- ------------ --------------- 10827 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx 10828 15 -0.258821 5 Ne dzz 10829 10830 Vector 15 Occ=0.000000D+00 E= 5.304161D+00 Symmetry=ag 10831 MO Center= 2.9D-19, -1.0D-11, 9.4D-35, r^2= 5.4D-01 10832 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 10833 ----- ------------ --------------- ----- ------------ --------------- 10834 3 2.596377 5 Ne s 10 -1.404441 5 Ne dxx 10835 13 -1.404442 5 Ne dyy 15 -1.404441 5 Ne dzz 10836 1 -0.438360 5 Ne s 2 0.425815 5 Ne s 10837 10838 10839 center of mass 10840 -------------- 10841 x = 0.00000000 y = 0.00000000 z = 0.00000000 10842 10843 moments of inertia (a.u.) 10844 ------------------ 10845 0.000000000000 0.000000000000 0.000000000000 10846 0.000000000000 0.000000000000 0.000000000000 10847 0.000000000000 0.000000000000 0.000000000000 10848 10849 Multipole analysis of the density 10850 --------------------------------- 10851 10852 L x y z total alpha beta nuclear 10853 - - - - ----- ----- ---- ------- 10854 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 10855 10856 1 1 0 0 0.000000 0.000000 0.000000 0.000000 10857 1 0 1 0 0.000000 0.000000 0.000000 0.000000 10858 1 0 0 1 0.000000 0.000000 0.000000 0.000000 10859 10860 2 2 0 0 -3.149013 -1.574507 -1.574507 0.000000 10861 2 1 1 0 0.000000 0.000000 0.000000 0.000000 10862 2 1 0 1 0.000000 0.000000 0.000000 0.000000 10863 2 0 2 0 -3.149008 -1.574504 -1.574504 0.000000 10864 2 0 1 1 0.000000 0.000000 0.000000 0.000000 10865 2 0 0 2 -3.149019 -1.574509 -1.574509 0.000000 10866 10867 NWChem TDDFT Module 10868 ------------------- 10869 10870 10871 General Information 10872 ------------------- 10873 No. of orbitals : 30 10874 Alpha orbitals : 15 10875 Beta orbitals : 15 10876 Alpha frozen cores : 0 10877 Beta frozen cores : 0 10878 Alpha frozen virtuals : 0 10879 Beta frozen virtuals : 0 10880 Spin multiplicity : 1 10881 Number of AO functions : 15 10882 Use of symmetry is : off 10883 Symmetry adaption is : on 10884 Schwarz screening : 0.10D-07 10885 10886 XC Information 10887 -------------- 10888 Hartree-Fock (Exact) Exchange 1.00 10889 Becke 1997-1 Correlation Potential 1.00 10890 10891 TDDFT Information 10892 ----------------- 10893 Calculation type : Tamm-Dancoff TDDFT 10894 Wavefunction type : Restricted singlets & triplets 10895 No. of electrons : 10 10896 Alpha electrons : 5 10897 Beta electrons : 5 10898 No. of roots : 1 10899 Max subspacesize : 4200 10900 Max iterations : 100 10901 Target root : 1 10902 Target symmetry : none 10903 Symmetry restriction : off 10904 Algorithm : Optimal 10905 Davidson threshold : 0.10D-03 10906 10907 Memory Information 10908 ------------------ 10909 Available GA space size is 26214175 doubles 10910 Available MA space size is 26213013 doubles 10911 Length of a trial vector is 50 10912 Algorithm : Incore multiple tensor contraction 10913 Estimated peak GA usage is 632525 doubles 10914 Estimated peak MA usage is 600 doubles 10915 10916 1 smallest eigenvalue differences (eV) 10917-------------------------------------------------------- 10918 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 10919-------------------------------------------------------- 10920 1 1 5 6 b3g -0.899 1.042 52.826 10921-------------------------------------------------------- 10922 10923 Entering Davidson iterations 10924 Restricted singlet excited states 10925 10926 Iter NTrls NConv DeltaV DeltaE Time 10927 ---- ------ ------ --------- --------- --------- 10928 1 1 0 0.13E-01 0.10+100 0.2 10929 2 2 0 0.26E-01 0.41E-03 0.2 10930 3 3 0 0.33E-01 0.63E-02 0.3 10931 4 4 1 0.99E-09 0.33E-04 0.2 10932 ---- ------ ------ --------- --------- --------- 10933 Convergence criterion met 10934 10935 Ground state ag -128.962622291730 a.u. 10936 10937 ---------------------------------------------------------------------------- 10938 Root 1 singlet b3g 1.327129219 a.u. 36.1130 eV 10939 ---------------------------------------------------------------------------- 10940 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 10941 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 10942 Transition Moments YY 0.00000 YZ 0.00042 ZZ 0.00000 10943 Dipole Oscillator Strength 0.00000 10944 10945 Occ. 3 b1u --- Virt. 8 b2u 0.70660 10946 Occ. 5 b2u --- Virt. 6 b1u -0.70761 10947 10948 Target root = 1 10949 Target symmetry = none 10950 Ground state energy = -128.962622291730 10951 Excitation energy = 1.327129219334 10952 Excited state energy = -127.635493072396 10953 10954 10955 1 smallest eigenvalue differences (eV) 10956-------------------------------------------------------- 10957 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 10958-------------------------------------------------------- 10959 1 1 5 6 b3g -0.899 1.042 52.826 10960-------------------------------------------------------- 10961 10962 Entering Davidson iterations 10963 Restricted triplet excited states 10964 10965 Iter NTrls NConv DeltaV DeltaE Time 10966 ---- ------ ------ --------- --------- --------- 10967 1 1 0 0.19E-01 0.10+100 0.2 10968 2 2 0 0.14E+00 0.63E-02 0.2 10969 3 3 0 0.44E-01 0.88E-02 0.2 10970 4 4 1 0.35E-08 0.62E-04 0.2 10971 ---- ------ ------ --------- --------- --------- 10972 Convergence criterion met 10973 10974 Ground state ag -128.962622291730 a.u. 10975 10976 ---------------------------------------------------------------------------- 10977 Root 1 triplet b3g 1.296911589 a.u. 35.2908 eV 10978 ---------------------------------------------------------------------------- 10979 Transition Moments Spin forbidden 10980 Oscillator Strength Spin forbidden 10981 10982 Occ. 3 b1u --- Virt. 8 b2u -0.70687 10983 Occ. 5 b2u --- Virt. 6 b1u -0.70733 10984 10985 Target root = 1 10986 Target symmetry = none 10987 Ground state energy = -128.962622291730 10988 Excitation energy = 1.296911588631 10989 Excited state energy = -127.665710703099 10990 10991 10992 Task times cpu: 2.7s wall: 2.7s 10993 10994 10995 NWChem Input Module 10996 ------------------- 10997 10998 10999 xc_inp: hfexch multiplicative factor not found. 11000 11001 NWChem DFT Module 11002 ----------------- 11003 11004 11005 11006 11007 Summary of "ao basis" -> "ao basis" (cartesian) 11008 ------------------------------------------------------------------------------ 11009 Tag Description Shells Functions and Types 11010 ---------------- ------------------------------ ------ --------------------- 11011 Ne user specified 6 15 3s2p1d 11012 11013 11014 Symmetry analysis of basis 11015 -------------------------- 11016 11017 ag 6 11018 au 0 11019 b1g 1 11020 b1u 2 11021 b2g 1 11022 b2u 2 11023 b3g 1 11024 b3u 2 11025 11026 Caching 1-el integrals 11027 11028 General Information 11029 ------------------- 11030 SCF calculation type: DFT 11031 Wavefunction type: closed shell. 11032 No. of atoms : 5 11033 No. of electrons : 10 11034 Alpha electrons : 5 11035 Beta electrons : 5 11036 Charge : 0 11037 Spin multiplicity: 1 11038 Use of symmetry is: off; symmetry adaption is: on 11039 Maximum number of iterations: 30 11040 AO basis - number of functions: 15 11041 number of shells: 6 11042 Convergence on energy requested: 1.00D-06 11043 Convergence on density requested: 1.00D-05 11044 Convergence on gradient requested: 5.00D-04 11045 11046 XC Information 11047 -------------- 11048 Hartree-Fock (Exact) Exchange 1.000 11049 Lee-Yang-Parr Correlation Functional 1.000 11050 11051 Grid Information 11052 ---------------- 11053 Grid used for XC integration: medium 11054 Radial quadrature: Mura-Knowles 11055 Angular quadrature: Lebedev. 11056 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 11057 --- ---------- --------- --------- --------- 11058 bq 0.00 0 0.0 0 11059 Ne 0.50 49 3.0 434 11060 Grid pruning is: on 11061 Number of quadrature shells: 49 11062 Spatial weights used: Erf1 11063 11064 Convergence Information 11065 ----------------------- 11066 Convergence aids based upon iterative change in 11067 total energy or number of iterations. 11068 Levelshifting, if invoked, occurs when the 11069 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 11070 DIIS, if invoked, will attempt to extrapolate 11071 using up to (NFOCK): 10 stored Fock matrices. 11072 11073 Damping( 0%) Levelshifting(0.5) DIIS 11074 --------------- ------------------- --------------- 11075 dE on: start ASAP start 11076 dE off: 2 iters 30 iters 30 iters 11077 11078 11079 Screening Tolerance Information 11080 ------------------------------- 11081 Density screening/tol_rho: 1.00D-10 11082 AO Gaussian exp screening on grid/accAOfunc: 14 11083 CD Gaussian exp screening on grid/accCDfunc: 20 11084 XC Gaussian exp screening on grid/accXCfunc: 20 11085 Schwarz screening/accCoul: 1.00D-08 11086 11087 11088 Superposition of Atomic Density Guess 11089 ------------------------------------- 11090 11091 Sum of atomic energies: -128.50462544 11092 11093 Non-variational initial energy 11094 ------------------------------ 11095 11096 Total energy = -128.504625 11097 1-e energy = -182.542959 11098 2-e energy = 54.038334 11099 HOMO = -0.852608 11100 LUMO = 1.078252 11101 11102 11103 Symmetry analysis of molecular orbitals - initial 11104 ------------------------------------------------- 11105 11106 Numbering of irreducible representations: 11107 11108 1 ag 2 au 3 b1g 4 b1u 5 b2g 11109 6 b2u 7 b3g 8 b3u 11110 11111 Orbital symmetries: 11112 11113 1 ag 2 ag 3 b1u 4 b3u 5 b2u 11114 6 b1u 7 b3u 8 b2u 9 ag 10 ag 11115 11 b2g 12 b3g 13 b1g 14 ag 15 ag 11116 11117 Time after variat. SCF: 31.2 11118 Time prior to 1st pass: 31.2 11119 11120 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 11121 Record size in doubles = 12289 No. of grid_pts per rec = 3070 11122 Max. records in memory = 9 Max. recs in file = ********* 11123 11124 11125 Memory utilization after 1st SCF pass: 11126 Heap Space remaining (MW): 13.00 12995161 11127 Stack Space remaining (MW): 13.11 13106992 11128 11129 convergence iter energy DeltaE RMS-Dens Diis-err time 11130 ---------------- ----- ----------------- --------- --------- --------- ------ 11131 d= 0,ls=0.0,diis 1 -128.8900790669 -1.29D+02 1.66D-03 1.45D-03 31.2 11132 d= 0,ls=0.0,diis 2 -128.8901693119 -9.02D-05 4.55D-04 3.68D-04 31.3 11133 d= 0,ls=0.0,diis 3 -128.8901937900 -2.45D-05 3.07D-05 3.41D-07 31.4 11134 d= 0,ls=0.0,diis 4 -128.8901938069 -1.69D-08 5.50D-07 2.09D-10 31.4 11135 11136 11137 Total DFT energy = -128.890193806883 11138 One electron energy = -182.644271394322 11139 Coulomb energy = 66.219724209339 11140 Exchange-Corr. energy = -12.465646621900 11141 Nuclear repulsion energy = 0.000000000000 11142 11143 Numeric. integr. density = 9.999999392985 11144 11145 Total iterative time = 0.3s 11146 11147 11148 11149 Occupations of the irreducible representations 11150 ---------------------------------------------- 11151 11152 irrep alpha beta 11153 -------- -------- -------- 11154 ag 2.0 2.0 11155 au 0.0 0.0 11156 b1g 0.0 0.0 11157 b1u 1.0 1.0 11158 b2g 0.0 0.0 11159 b2u 1.0 1.0 11160 b3g 0.0 0.0 11161 b3u 1.0 1.0 11162 11163 11164 DFT Final Molecular Orbital Analysis 11165 ------------------------------------ 11166 11167 Vector 1 Occ=2.000000D+00 E=-3.278074D+01 Symmetry=ag 11168 MO Center= 3.6D-21, -1.1D-13, -1.1D-20, r^2= 9.5D-03 11169 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11170 ----- ------------ --------------- ----- ------------ --------------- 11171 1 1.000337 5 Ne s 11172 11173 Vector 2 Occ=2.000000D+00 E=-1.968979D+00 Symmetry=ag 11174 MO Center= -6.3D-19, -6.1D-12, -5.2D-18, r^2= 2.7D-01 11175 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11176 ----- ------------ --------------- ----- ------------ --------------- 11177 2 0.580156 5 Ne s 3 0.490924 5 Ne s 11178 1 -0.257487 5 Ne s 11179 11180 Vector 3 Occ=2.000000D+00 E=-8.901090D-01 Symmetry=b1u 11181 MO Center= -5.8D-19, 1.2D-10, 2.5D-17, r^2= 3.5D-01 11182 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11183 ----- ------------ --------------- ----- ------------ --------------- 11184 6 0.808449 5 Ne pz 9 0.324758 5 Ne pz 11185 11186 Vector 4 Occ=2.000000D+00 E=-8.901075D-01 Symmetry=b3u 11187 MO Center= 4.8D-19, -2.2D-30, 1.0D-30, r^2= 3.5D-01 11188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11189 ----- ------------ --------------- ----- ------------ --------------- 11190 4 0.808451 5 Ne px 7 0.324756 5 Ne px 11191 11192 Vector 5 Occ=2.000000D+00 E=-8.901061D-01 Symmetry=b2u 11193 MO Center= 8.9D-18, -4.5D-12, -1.7D-17, r^2= 3.5D-01 11194 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11195 ----- ------------ --------------- ----- ------------ --------------- 11196 5 0.808453 5 Ne py 8 0.324754 5 Ne py 11197 11198 Vector 6 Occ=0.000000D+00 E= 1.043488D+00 Symmetry=b1u 11199 MO Center= -9.5D-35, 1.6D-26, -9.6D-20, r^2= 1.1D+00 11200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11201 ----- ------------ --------------- ----- ------------ --------------- 11202 9 1.077601 5 Ne pz 6 -0.783007 5 Ne pz 11203 11204 Vector 7 Occ=0.000000D+00 E= 1.043495D+00 Symmetry=b3u 11205 MO Center= -8.8D-17, 3.0D-10, -8.6D-19, r^2= 1.1D+00 11206 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11207 ----- ------------ --------------- ----- ------------ --------------- 11208 7 1.077601 5 Ne px 4 -0.783006 5 Ne px 11209 11210 Vector 8 Occ=0.000000D+00 E= 1.043502D+00 Symmetry=b2u 11211 MO Center= -6.8D-22, -1.9D-11, 5.5D-28, r^2= 1.1D+00 11212 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11213 ----- ------------ --------------- ----- ------------ --------------- 11214 8 1.077602 5 Ne py 5 -0.783004 5 Ne py 11215 11216 Vector 9 Occ=0.000000D+00 E= 1.302163D+00 Symmetry=ag 11217 MO Center= 8.8D-17, 5.1D-10, -3.8D-19, r^2= 9.4D-01 11218 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11219 ----- ------------ --------------- ----- ------------ --------------- 11220 3 2.682731 5 Ne s 2 -1.464503 5 Ne s 11221 10 -0.576473 5 Ne dxx 13 -0.576474 5 Ne dyy 11222 15 -0.576472 5 Ne dzz 11223 11224 Vector 10 Occ=0.000000D+00 E= 2.991947D+00 Symmetry=ag 11225 MO Center= -1.8D-18, -3.1D-11, -1.9D-17, r^2= 4.1D-01 11226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11227 ----- ------------ --------------- ----- ------------ --------------- 11228 15 0.965928 5 Ne dzz 10 -0.707103 5 Ne dxx 11229 13 -0.258821 5 Ne dyy 11230 11231 Vector 11 Occ=0.000000D+00 E= 2.991947D+00 Symmetry=b2g 11232 MO Center= 5.8D-19, -2.2D-35, 8.6D-19, r^2= 4.1D-01 11233 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11234 ----- ------------ --------------- ----- ------------ --------------- 11235 12 1.732051 5 Ne dxz 11236 11237 Vector 12 Occ=0.000000D+00 E= 2.991949D+00 Symmetry=b3g 11238 MO Center= -1.5D-27, -1.2D-10, 1.7D-17, r^2= 4.1D-01 11239 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11240 ----- ------------ --------------- ----- ------------ --------------- 11241 14 1.732051 5 Ne dyz 11242 11243 Vector 13 Occ=0.000000D+00 E= 2.991951D+00 Symmetry=b1g 11244 MO Center= -8.9D-18, -3.0D-10, -8.4D-28, r^2= 4.1D-01 11245 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11246 ----- ------------ --------------- ----- ------------ --------------- 11247 11 1.732051 5 Ne dxy 11248 11249 Vector 14 Occ=0.000000D+00 E= 2.991951D+00 Symmetry=ag 11250 MO Center= 2.3D-19, -4.3D-10, -3.2D-19, r^2= 4.1D-01 11251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11252 ----- ------------ --------------- ----- ------------ --------------- 11253 13 0.965924 5 Ne dyy 10 -0.707110 5 Ne dxx 11254 15 -0.258817 5 Ne dzz 11255 11256 Vector 15 Occ=0.000000D+00 E= 5.309816D+00 Symmetry=ag 11257 MO Center= 1.5D-18, -1.2D-11, -1.4D-20, r^2= 5.4D-01 11258 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11259 ----- ------------ --------------- ----- ------------ --------------- 11260 3 2.595681 5 Ne s 10 -1.404321 5 Ne dxx 11261 13 -1.404321 5 Ne dyy 15 -1.404320 5 Ne dzz 11262 1 -0.438282 5 Ne s 2 0.425985 5 Ne s 11263 11264 11265 center of mass 11266 -------------- 11267 x = 0.00000000 y = 0.00000000 z = 0.00000000 11268 11269 moments of inertia (a.u.) 11270 ------------------ 11271 0.000000000000 0.000000000000 0.000000000000 11272 0.000000000000 0.000000000000 0.000000000000 11273 0.000000000000 0.000000000000 0.000000000000 11274 11275 Multipole analysis of the density 11276 --------------------------------- 11277 11278 L x y z total alpha beta nuclear 11279 - - - - ----- ----- ---- ------- 11280 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 11281 11282 1 1 0 0 0.000000 0.000000 0.000000 0.000000 11283 1 0 1 0 0.000000 0.000000 0.000000 0.000000 11284 1 0 0 1 0.000000 0.000000 0.000000 0.000000 11285 11286 2 2 0 0 -3.158953 -1.579477 -1.579477 0.000000 11287 2 1 1 0 0.000000 0.000000 0.000000 0.000000 11288 2 1 0 1 0.000000 0.000000 0.000000 0.000000 11289 2 0 2 0 -3.158948 -1.579474 -1.579474 0.000000 11290 2 0 1 1 0.000000 0.000000 0.000000 0.000000 11291 2 0 0 2 -3.158959 -1.579480 -1.579480 0.000000 11292 11293 NWChem TDDFT Module 11294 ------------------- 11295 11296 11297 General Information 11298 ------------------- 11299 No. of orbitals : 30 11300 Alpha orbitals : 15 11301 Beta orbitals : 15 11302 Alpha frozen cores : 0 11303 Beta frozen cores : 0 11304 Alpha frozen virtuals : 0 11305 Beta frozen virtuals : 0 11306 Spin multiplicity : 1 11307 Number of AO functions : 15 11308 Use of symmetry is : off 11309 Symmetry adaption is : on 11310 Schwarz screening : 0.10D-07 11311 11312 XC Information 11313 -------------- 11314 Hartree-Fock (Exact) Exchange 1.00 11315 Lee-Yang-Parr Correlation Functional 1.00 11316 11317 TDDFT Information 11318 ----------------- 11319 Calculation type : Tamm-Dancoff TDDFT 11320 Wavefunction type : Restricted singlets & triplets 11321 No. of electrons : 10 11322 Alpha electrons : 5 11323 Beta electrons : 5 11324 No. of roots : 1 11325 Max subspacesize : 4200 11326 Max iterations : 100 11327 Target root : 1 11328 Target symmetry : none 11329 Symmetry restriction : off 11330 Algorithm : Optimal 11331 Davidson threshold : 0.10D-03 11332 11333 Memory Information 11334 ------------------ 11335 Available GA space size is 26214175 doubles 11336 Available MA space size is 26213013 doubles 11337 Length of a trial vector is 50 11338 Algorithm : Incore multiple tensor contraction 11339 Estimated peak GA usage is 632525 doubles 11340 Estimated peak MA usage is 600 doubles 11341 11342 1 smallest eigenvalue differences (eV) 11343-------------------------------------------------------- 11344 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 11345-------------------------------------------------------- 11346 1 1 5 6 b3g -0.890 1.043 52.616 11347-------------------------------------------------------- 11348 11349 Entering Davidson iterations 11350 Restricted singlet excited states 11351 11352 Iter NTrls NConv DeltaV DeltaE Time 11353 ---- ------ ------ --------- --------- --------- 11354 1 1 0 0.15E-01 0.10+100 0.1 11355 2 2 0 0.46E-01 0.10E-02 0.1 11356 3 3 0 0.25E-01 0.81E-02 0.1 11357 4 4 1 0.84E-08 0.19E-04 0.1 11358 ---- ------ ------ --------- --------- --------- 11359 Convergence criterion met 11360 11361 Ground state ag -128.890193806883 a.u. 11362 11363 ---------------------------------------------------------------------------- 11364 Root 1 singlet b3g 1.319045438 a.u. 35.8931 eV 11365 ---------------------------------------------------------------------------- 11366 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 11367 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 11368 Transition Moments YY 0.00000 YZ -0.00031 ZZ 0.00000 11369 Dipole Oscillator Strength 0.00000 11370 11371 Occ. 3 b1u --- Virt. 8 b2u -0.70674 11372 Occ. 5 b2u --- Virt. 6 b1u 0.70748 11373 11374 Target root = 1 11375 Target symmetry = none 11376 Ground state energy = -128.890193806883 11377 Excitation energy = 1.319045438466 11378 Excited state energy = -127.571148368417 11379 11380 11381 1 smallest eigenvalue differences (eV) 11382-------------------------------------------------------- 11383 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 11384-------------------------------------------------------- 11385 1 1 5 6 b3g -0.890 1.043 52.616 11386-------------------------------------------------------- 11387 11388 Entering Davidson iterations 11389 Restricted triplet excited states 11390 11391 Iter NTrls NConv DeltaV DeltaE Time 11392 ---- ------ ------ --------- --------- --------- 11393 1 1 0 0.25E-01 0.10+100 0.1 11394 2 2 0 0.15E+00 0.15E-01 0.1 11395 3 3 0 0.31E-01 0.64E-02 0.1 11396 4 4 1 0.87E-09 0.31E-04 0.1 11397 ---- ------ ------ --------- --------- --------- 11398 Convergence criterion met 11399 11400 Ground state ag -128.890193806883 a.u. 11401 11402 ---------------------------------------------------------------------------- 11403 Root 1 triplet b3g 1.275307036 a.u. 34.7029 eV 11404 ---------------------------------------------------------------------------- 11405 Transition Moments Spin forbidden 11406 Oscillator Strength Spin forbidden 11407 11408 Occ. 3 b1u --- Virt. 8 b2u -0.70694 11409 Occ. 5 b2u --- Virt. 6 b1u -0.70725 11410 11411 Target root = 1 11412 Target symmetry = none 11413 Ground state energy = -128.890193806883 11414 Excitation energy = 1.275307035539 11415 Excited state energy = -127.614886771344 11416 11417 11418 Task times cpu: 1.4s wall: 1.4s 11419 11420 11421 NWChem Input Module 11422 ------------------- 11423 11424 11425 xc_inp: hfexch multiplicative factor not found. 11426 11427 NWChem DFT Module 11428 ----------------- 11429 11430 11431 11432 11433 Summary of "ao basis" -> "ao basis" (cartesian) 11434 ------------------------------------------------------------------------------ 11435 Tag Description Shells Functions and Types 11436 ---------------- ------------------------------ ------ --------------------- 11437 Ne user specified 6 15 3s2p1d 11438 11439 11440 Symmetry analysis of basis 11441 -------------------------- 11442 11443 ag 6 11444 au 0 11445 b1g 1 11446 b1u 2 11447 b2g 1 11448 b2u 2 11449 b3g 1 11450 b3u 2 11451 11452 Caching 1-el integrals 11453 11454 General Information 11455 ------------------- 11456 SCF calculation type: DFT 11457 Wavefunction type: closed shell. 11458 No. of atoms : 5 11459 No. of electrons : 10 11460 Alpha electrons : 5 11461 Beta electrons : 5 11462 Charge : 0 11463 Spin multiplicity: 1 11464 Use of symmetry is: off; symmetry adaption is: on 11465 Maximum number of iterations: 30 11466 AO basis - number of functions: 15 11467 number of shells: 6 11468 Convergence on energy requested: 1.00D-06 11469 Convergence on density requested: 1.00D-05 11470 Convergence on gradient requested: 5.00D-04 11471 11472 XC Information 11473 -------------- 11474 Hartree-Fock (Exact) Exchange 1.000 11475 Perdew 1981 Correlation Functional 1.000 local 11476 11477 Grid Information 11478 ---------------- 11479 Grid used for XC integration: medium 11480 Radial quadrature: Mura-Knowles 11481 Angular quadrature: Lebedev. 11482 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 11483 --- ---------- --------- --------- --------- 11484 bq 0.00 0 0.0 0 11485 Ne 0.50 49 3.0 434 11486 Grid pruning is: on 11487 Number of quadrature shells: 49 11488 Spatial weights used: Erf1 11489 11490 Convergence Information 11491 ----------------------- 11492 Convergence aids based upon iterative change in 11493 total energy or number of iterations. 11494 Levelshifting, if invoked, occurs when the 11495 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 11496 DIIS, if invoked, will attempt to extrapolate 11497 using up to (NFOCK): 10 stored Fock matrices. 11498 11499 Damping( 0%) Levelshifting(0.5) DIIS 11500 --------------- ------------------- --------------- 11501 dE on: start ASAP start 11502 dE off: 2 iters 30 iters 30 iters 11503 11504 11505 Screening Tolerance Information 11506 ------------------------------- 11507 Density screening/tol_rho: 1.00D-10 11508 AO Gaussian exp screening on grid/accAOfunc: 14 11509 CD Gaussian exp screening on grid/accCDfunc: 20 11510 XC Gaussian exp screening on grid/accXCfunc: 20 11511 Schwarz screening/accCoul: 1.00D-08 11512 11513 11514 Superposition of Atomic Density Guess 11515 ------------------------------------- 11516 11517 Sum of atomic energies: -128.50462544 11518 11519 Non-variational initial energy 11520 ------------------------------ 11521 11522 Total energy = -128.504625 11523 1-e energy = -182.542959 11524 2-e energy = 54.038334 11525 HOMO = -0.852608 11526 LUMO = 1.078252 11527 11528 11529 Symmetry analysis of molecular orbitals - initial 11530 ------------------------------------------------- 11531 11532 Numbering of irreducible representations: 11533 11534 1 ag 2 au 3 b1g 4 b1u 5 b2g 11535 6 b2u 7 b3g 8 b3u 11536 11537 Orbital symmetries: 11538 11539 1 ag 2 ag 3 b1u 4 b3u 5 b2u 11540 6 b1u 7 b3u 8 b2u 9 ag 10 ag 11541 11 b2g 12 b3g 13 b1g 14 ag 15 ag 11542 11543 Time after variat. SCF: 32.5 11544 Time prior to 1st pass: 32.5 11545 11546 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 11547 Record size in doubles = 12289 No. of grid_pts per rec = 3070 11548 Max. records in memory = 9 Max. recs in file = ********* 11549 11550 11551 Memory utilization after 1st SCF pass: 11552 Heap Space remaining (MW): 13.00 12995161 11553 Stack Space remaining (MW): 13.11 13106992 11554 11555 convergence iter energy DeltaE RMS-Dens Diis-err time 11556 ---------------- ----- ----------------- --------- --------- --------- ------ 11557 d= 0,ls=0.0,diis 1 -129.2454247589 -1.29D+02 3.24D-03 6.45D-03 32.6 11558 d= 0,ls=0.0,diis 2 -129.2458097527 -3.85D-04 9.20D-04 1.52D-03 32.6 11559 d= 0,ls=0.0,diis 3 -129.2459101121 -1.00D-04 4.17D-05 1.29D-06 32.7 11560 d= 0,ls=0.0,diis 4 -129.2459101639 -5.17D-08 1.46D-06 4.17D-09 32.7 11561 11562 11563 Total DFT energy = -129.245910163854 11564 One electron energy = -182.742374318562 11565 Coulomb energy = 66.333322168992 11566 Exchange-Corr. energy = -12.836858014285 11567 Nuclear repulsion energy = 0.000000000000 11568 11569 Numeric. integr. density = 9.999999403573 11570 11571 Total iterative time = 0.2s 11572 11573 11574 11575 Occupations of the irreducible representations 11576 ---------------------------------------------- 11577 11578 irrep alpha beta 11579 -------- -------- -------- 11580 ag 2.0 2.0 11581 au 0.0 0.0 11582 b1g 0.0 0.0 11583 b1u 1.0 1.0 11584 b2g 0.0 0.0 11585 b2u 1.0 1.0 11586 b3g 0.0 0.0 11587 b3u 1.0 1.0 11588 11589 11590 DFT Final Molecular Orbital Analysis 11591 ------------------------------------ 11592 11593 Vector 1 Occ=2.000000D+00 E=-3.281833D+01 Symmetry=ag 11594 MO Center= -1.5D-19, 9.8D-14, -2.2D-19, r^2= 9.5D-03 11595 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11596 ----- ------------ --------------- ----- ------------ --------------- 11597 1 1.000428 5 Ne s 11598 11599 Vector 2 Occ=2.000000D+00 E=-1.992210D+00 Symmetry=ag 11600 MO Center= 5.6D-17, 6.0D-11, 1.9D-17, r^2= 2.7D-01 11601 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11602 ----- ------------ --------------- ----- ------------ --------------- 11603 2 0.581633 5 Ne s 3 0.487976 5 Ne s 11604 1 -0.257331 5 Ne s 11605 11606 Vector 3 Occ=2.000000D+00 E=-9.117244D-01 Symmetry=b1u 11607 MO Center= -1.4D-35, 9.0D-34, -2.2D-17, r^2= 3.5D-01 11608 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11609 ----- ------------ --------------- ----- ------------ --------------- 11610 6 0.810542 5 Ne pz 9 0.321873 5 Ne pz 11611 11612 Vector 4 Occ=2.000000D+00 E=-9.117229D-01 Symmetry=b3u 11613 MO Center= -5.9D-17, -1.6D-32, -3.8D-35, r^2= 3.5D-01 11614 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11615 ----- ------------ --------------- ----- ------------ --------------- 11616 4 0.810544 5 Ne px 7 0.321871 5 Ne px 11617 11618 Vector 5 Occ=2.000000D+00 E=-9.117215D-01 Symmetry=b2u 11619 MO Center= -1.8D-26, -6.8D-11, 2.9D-27, r^2= 3.5D-01 11620 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11621 ----- ------------ --------------- ----- ------------ --------------- 11622 5 0.810545 5 Ne py 8 0.321869 5 Ne py 11623 11624 Vector 6 Occ=0.000000D+00 E= 1.031453D+00 Symmetry=b1u 11625 MO Center= -6.8D-18, -1.1D-10, -9.6D-17, r^2= 1.1D+00 11626 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11627 ----- ------------ --------------- ----- ------------ --------------- 11628 9 1.078466 5 Ne pz 6 -0.780841 5 Ne pz 11629 11630 Vector 7 Occ=0.000000D+00 E= 1.031460D+00 Symmetry=b3u 11631 MO Center= 3.1D-16, -1.1D-10, 1.7D-17, r^2= 1.1D+00 11632 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11633 ----- ------------ --------------- ----- ------------ --------------- 11634 7 1.078467 5 Ne px 4 -0.780839 5 Ne px 11635 11636 Vector 8 Occ=0.000000D+00 E= 1.031467D+00 Symmetry=b2u 11637 MO Center= -2.2D-22, 7.0D-12, -1.4D-22, r^2= 1.1D+00 11638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11639 ----- ------------ --------------- ----- ------------ --------------- 11640 8 1.078467 5 Ne py 5 -0.780837 5 Ne py 11641 11642 Vector 9 Occ=0.000000D+00 E= 1.287277D+00 Symmetry=ag 11643 MO Center= -2.8D-16, -1.7D-26, 8.9D-17, r^2= 9.4D-01 11644 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11645 ----- ------------ --------------- ----- ------------ --------------- 11646 3 2.680180 5 Ne s 2 -1.464405 5 Ne s 11647 10 -0.574809 5 Ne dxx 13 -0.574810 5 Ne dyy 11648 15 -0.574808 5 Ne dzz 11649 11650 Vector 10 Occ=0.000000D+00 E= 2.969846D+00 Symmetry=ag 11651 MO Center= -2.1D-17, -6.6D-27, 3.1D-18, r^2= 4.1D-01 11652 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11653 ----- ------------ --------------- ----- ------------ --------------- 11654 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx 11655 13 -0.258817 5 Ne dyy 11656 11657 Vector 11 Occ=0.000000D+00 E= 2.969846D+00 Symmetry=b2g 11658 MO Center= 6.8D-18, 9.5D-28, -1.7D-17, r^2= 4.1D-01 11659 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11660 ----- ------------ --------------- ----- ------------ --------------- 11661 12 1.732051 5 Ne dxz 11662 11663 Vector 12 Occ=0.000000D+00 E= 2.969848D+00 Symmetry=b3g 11664 MO Center= -2.3D-21, 1.1D-10, -2.6D-20, r^2= 4.1D-01 11665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11666 ----- ------------ --------------- ----- ------------ --------------- 11667 14 1.732051 5 Ne dyz 11668 11669 Vector 13 Occ=0.000000D+00 E= 2.969850D+00 Symmetry=b1g 11670 MO Center= -7.2D-19, 1.1D-10, 5.0D-21, r^2= 4.1D-01 11671 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11672 ----- ------------ --------------- ----- ------------ --------------- 11673 11 1.732051 5 Ne dxy 11674 11675 Vector 14 Occ=0.000000D+00 E= 2.969850D+00 Symmetry=ag 11676 MO Center= -5.6D-18, -5.4D-26, 1.3D-18, r^2= 4.1D-01 11677 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11678 ----- ------------ --------------- ----- ------------ --------------- 11679 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx 11680 15 -0.258821 5 Ne dzz 11681 11682 Vector 15 Occ=0.000000D+00 E= 5.290425D+00 Symmetry=ag 11683 MO Center= 3.9D-18, 1.7D-27, 5.6D-18, r^2= 5.4D-01 11684 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 11685 ----- ------------ --------------- ----- ------------ --------------- 11686 3 2.598868 5 Ne s 10 -1.404996 5 Ne dxx 11687 13 -1.404996 5 Ne dyy 15 -1.404995 5 Ne dzz 11688 1 -0.438168 5 Ne s 2 0.424305 5 Ne s 11689 11690 11691 center of mass 11692 -------------- 11693 x = 0.00000000 y = 0.00000000 z = 0.00000000 11694 11695 moments of inertia (a.u.) 11696 ------------------ 11697 0.000000000000 0.000000000000 0.000000000000 11698 0.000000000000 0.000000000000 0.000000000000 11699 0.000000000000 0.000000000000 0.000000000000 11700 11701 Multipole analysis of the density 11702 --------------------------------- 11703 11704 L x y z total alpha beta nuclear 11705 - - - - ----- ----- ---- ------- 11706 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 11707 11708 1 1 0 0 0.000000 0.000000 0.000000 0.000000 11709 1 0 1 0 0.000000 0.000000 0.000000 0.000000 11710 1 0 0 1 0.000000 0.000000 0.000000 0.000000 11711 11712 2 2 0 0 -3.141907 -1.570954 -1.570954 0.000000 11713 2 1 1 0 0.000000 0.000000 0.000000 0.000000 11714 2 1 0 1 0.000000 0.000000 0.000000 0.000000 11715 2 0 2 0 -3.141902 -1.570951 -1.570951 0.000000 11716 2 0 1 1 0.000000 0.000000 0.000000 0.000000 11717 2 0 0 2 -3.141913 -1.570956 -1.570956 0.000000 11718 11719 NWChem TDDFT Module 11720 ------------------- 11721 11722 11723 General Information 11724 ------------------- 11725 No. of orbitals : 30 11726 Alpha orbitals : 15 11727 Beta orbitals : 15 11728 Alpha frozen cores : 0 11729 Beta frozen cores : 0 11730 Alpha frozen virtuals : 0 11731 Beta frozen virtuals : 0 11732 Spin multiplicity : 1 11733 Number of AO functions : 15 11734 Use of symmetry is : off 11735 Symmetry adaption is : on 11736 Schwarz screening : 0.10D-07 11737 11738 XC Information 11739 -------------- 11740 Hartree-Fock (Exact) Exchange 1.00 11741 Perdew 1981 Correlation Functional 1.00 local 11742 11743 TDDFT Information 11744 ----------------- 11745 Calculation type : Tamm-Dancoff TDDFT 11746 Wavefunction type : Restricted singlets & triplets 11747 No. of electrons : 10 11748 Alpha electrons : 5 11749 Beta electrons : 5 11750 No. of roots : 1 11751 Max subspacesize : 4200 11752 Max iterations : 100 11753 Target root : 1 11754 Target symmetry : none 11755 Symmetry restriction : off 11756 Algorithm : Optimal 11757 Davidson threshold : 0.10D-03 11758 11759 Memory Information 11760 ------------------ 11761 Available GA space size is 26214175 doubles 11762 Available MA space size is 26213013 doubles 11763 Length of a trial vector is 50 11764 Algorithm : Incore multiple tensor contraction 11765 Estimated peak GA usage is 632525 doubles 11766 Estimated peak MA usage is 600 doubles 11767 11768 1 smallest eigenvalue differences (eV) 11769-------------------------------------------------------- 11770 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 11771-------------------------------------------------------- 11772 1 1 5 6 b3g -0.912 1.031 52.876 11773-------------------------------------------------------- 11774 11775 Entering Davidson iterations 11776 Restricted singlet excited states 11777 11778 Iter NTrls NConv DeltaV DeltaE Time 11779 ---- ------ ------ --------- --------- --------- 11780 1 1 0 0.13E-01 0.10+100 0.1 11781 2 2 0 0.17E-01 0.24E-03 0.1 11782 3 3 0 0.44E-01 0.51E-02 0.1 11783 4 4 1 0.78E-09 0.59E-04 0.1 11784 ---- ------ ------ --------- --------- --------- 11785 Convergence criterion met 11786 11787 Ground state ag -129.245910163854 a.u. 11788 11789 ---------------------------------------------------------------------------- 11790 Root 1 singlet b3g 1.329216402 a.u. 36.1698 eV 11791 ---------------------------------------------------------------------------- 11792 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 11793 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 11794 Transition Moments YY 0.00000 YZ 0.00051 ZZ 0.00000 11795 Dipole Oscillator Strength 0.00000 11796 11797 Occ. 3 b1u --- Virt. 8 b2u 0.70649 11798 Occ. 5 b2u --- Virt. 6 b1u -0.70773 11799 11800 Target root = 1 11801 Target symmetry = none 11802 Ground state energy = -129.245910163854 11803 Excitation energy = 1.329216401967 11804 Excited state energy = -127.916693761887 11805 11806 11807 1 smallest eigenvalue differences (eV) 11808-------------------------------------------------------- 11809 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 11810-------------------------------------------------------- 11811 1 1 5 6 b3g -0.912 1.031 52.876 11812-------------------------------------------------------- 11813 11814 Entering Davidson iterations 11815 Restricted triplet excited states 11816 11817 Iter NTrls NConv DeltaV DeltaE Time 11818 ---- ------ ------ --------- --------- --------- 11819 1 1 0 0.24E-01 0.10+100 0.1 11820 2 2 0 0.16E+00 0.14E-01 0.1 11821 3 3 0 0.32E-01 0.67E-02 0.1 11822 4 4 1 0.53E-09 0.35E-04 0.1 11823 ---- ------ ------ --------- --------- --------- 11824 Convergence criterion met 11825 11826 Ground state ag -129.245910163854 a.u. 11827 11828 ---------------------------------------------------------------------------- 11829 Root 1 triplet b3g 1.288513037 a.u. 35.0622 eV 11830 ---------------------------------------------------------------------------- 11831 Transition Moments Spin forbidden 11832 Oscillator Strength Spin forbidden 11833 11834 Occ. 3 b1u --- Virt. 8 b2u -0.70693 11835 Occ. 5 b2u --- Virt. 6 b1u -0.70727 11836 11837 Target root = 1 11838 Target symmetry = none 11839 Ground state energy = -129.245910163854 11840 Excitation energy = 1.288513037494 11841 Excited state energy = -127.957397126360 11842 11843 11844 Task times cpu: 1.0s wall: 1.1s 11845 11846 11847 NWChem Input Module 11848 ------------------- 11849 11850 11851 xc_inp: hfexch multiplicative factor not found. 11852 perdew86 is a nonlocal functional; adding perdew81 local functional. 11853 11854 NWChem DFT Module 11855 ----------------- 11856 11857 11858 11859 11860 Summary of "ao basis" -> "ao basis" (cartesian) 11861 ------------------------------------------------------------------------------ 11862 Tag Description Shells Functions and Types 11863 ---------------- ------------------------------ ------ --------------------- 11864 Ne user specified 6 15 3s2p1d 11865 11866 11867 Symmetry analysis of basis 11868 -------------------------- 11869 11870 ag 6 11871 au 0 11872 b1g 1 11873 b1u 2 11874 b2g 1 11875 b2u 2 11876 b3g 1 11877 b3u 2 11878 11879 Caching 1-el integrals 11880 11881 General Information 11882 ------------------- 11883 SCF calculation type: DFT 11884 Wavefunction type: closed shell. 11885 No. of atoms : 5 11886 No. of electrons : 10 11887 Alpha electrons : 5 11888 Beta electrons : 5 11889 Charge : 0 11890 Spin multiplicity: 1 11891 Use of symmetry is: off; symmetry adaption is: on 11892 Maximum number of iterations: 30 11893 AO basis - number of functions: 15 11894 number of shells: 6 11895 Convergence on energy requested: 1.00D-06 11896 Convergence on density requested: 1.00D-05 11897 Convergence on gradient requested: 5.00D-04 11898 11899 XC Information 11900 -------------- 11901 Hartree-Fock (Exact) Exchange 1.000 11902 Perdew 1981 Correlation Functional 1.000 local 11903 Perdew 1986 Correlation Functional 1.000 non-local 11904 11905 Grid Information 11906 ---------------- 11907 Grid used for XC integration: medium 11908 Radial quadrature: Mura-Knowles 11909 Angular quadrature: Lebedev. 11910 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 11911 --- ---------- --------- --------- --------- 11912 bq 0.00 0 0.0 0 11913 Ne 0.50 49 3.0 434 11914 Grid pruning is: on 11915 Number of quadrature shells: 49 11916 Spatial weights used: Erf1 11917 11918 Convergence Information 11919 ----------------------- 11920 Convergence aids based upon iterative change in 11921 total energy or number of iterations. 11922 Levelshifting, if invoked, occurs when the 11923 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 11924 DIIS, if invoked, will attempt to extrapolate 11925 using up to (NFOCK): 10 stored Fock matrices. 11926 11927 Damping( 0%) Levelshifting(0.5) DIIS 11928 --------------- ------------------- --------------- 11929 dE on: start ASAP start 11930 dE off: 2 iters 30 iters 30 iters 11931 11932 11933 Screening Tolerance Information 11934 ------------------------------- 11935 Density screening/tol_rho: 1.00D-10 11936 AO Gaussian exp screening on grid/accAOfunc: 14 11937 CD Gaussian exp screening on grid/accCDfunc: 20 11938 XC Gaussian exp screening on grid/accXCfunc: 20 11939 Schwarz screening/accCoul: 1.00D-08 11940 11941 11942 Superposition of Atomic Density Guess 11943 ------------------------------------- 11944 11945 Sum of atomic energies: -128.50462544 11946 11947 Non-variational initial energy 11948 ------------------------------ 11949 11950 Total energy = -128.504625 11951 1-e energy = -182.542959 11952 2-e energy = 54.038334 11953 HOMO = -0.852608 11954 LUMO = 1.078252 11955 11956 11957 Symmetry analysis of molecular orbitals - initial 11958 ------------------------------------------------- 11959 11960 Numbering of irreducible representations: 11961 11962 1 ag 2 au 3 b1g 4 b1u 5 b2g 11963 6 b2u 7 b3g 8 b3u 11964 11965 Orbital symmetries: 11966 11967 1 ag 2 ag 3 b1u 4 b3u 5 b2u 11968 6 b1u 7 b3u 8 b2u 9 ag 10 ag 11969 11 b2g 12 b3g 13 b1g 14 ag 15 ag 11970 11971 Time after variat. SCF: 33.6 11972 Time prior to 1st pass: 33.6 11973 11974 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 11975 Record size in doubles = 12289 No. of grid_pts per rec = 3070 11976 Max. records in memory = 9 Max. recs in file = ********* 11977 11978 11979 Memory utilization after 1st SCF pass: 11980 Heap Space remaining (MW): 13.00 12995161 11981 Stack Space remaining (MW): 13.11 13106992 11982 11983 convergence iter energy DeltaE RMS-Dens Diis-err time 11984 ---------------- ----- ----------------- --------- --------- --------- ------ 11985 d= 0,ls=0.0,diis 1 -128.8924526088 -1.29D+02 2.11D-03 2.39D-03 33.7 11986 d= 0,ls=0.0,diis 2 -128.8925846741 -1.32D-04 4.82D-04 3.51D-04 33.7 11987 d= 0,ls=0.0,diis 3 -128.8926059740 -2.13D-05 8.07D-05 5.67D-06 33.8 11988 d= 0,ls=0.0,diis 4 -128.8926064189 -4.45D-07 1.14D-06 3.53D-09 33.8 11989 11990 11991 Total DFT energy = -128.892606418864 11992 One electron energy = -182.646997925410 11993 Coulomb energy = 66.223128041391 11994 Exchange-Corr. energy = -12.468736534845 11995 Nuclear repulsion energy = 0.000000000000 11996 11997 Numeric. integr. density = 9.999999393596 11998 11999 Total iterative time = 0.3s 12000 12001 12002 12003 Occupations of the irreducible representations 12004 ---------------------------------------------- 12005 12006 irrep alpha beta 12007 -------- -------- -------- 12008 ag 2.0 2.0 12009 au 0.0 0.0 12010 b1g 0.0 0.0 12011 b1u 1.0 1.0 12012 b2g 0.0 0.0 12013 b2u 1.0 1.0 12014 b3g 0.0 0.0 12015 b3u 1.0 1.0 12016 12017 12018 DFT Final Molecular Orbital Analysis 12019 ------------------------------------ 12020 12021 Vector 1 Occ=2.000000D+00 E=-3.276900D+01 Symmetry=ag 12022 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 12023 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12024 ----- ------------ --------------- ----- ------------ --------------- 12025 1 1.000423 5 Ne s 12026 12027 Vector 2 Occ=2.000000D+00 E=-1.980521D+00 Symmetry=ag 12028 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 12029 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12030 ----- ------------ --------------- ----- ------------ --------------- 12031 2 0.580485 5 Ne s 3 0.487074 5 Ne s 12032 1 -0.256979 5 Ne s 12033 12034 Vector 3 Occ=2.000000D+00 E=-8.962529D-01 Symmetry=b1u 12035 MO Center= -5.0D-19, -3.7D-11, 3.3D-18, r^2= 3.5D-01 12036 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12037 ----- ------------ --------------- ----- ------------ --------------- 12038 6 0.808565 5 Ne pz 9 0.324599 5 Ne pz 12039 12040 Vector 4 Occ=2.000000D+00 E=-8.962515D-01 Symmetry=b3u 12041 MO Center= -1.3D-28, 1.3D-29, -2.0D-29, r^2= 3.5D-01 12042 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12043 ----- ------------ --------------- ----- ------------ --------------- 12044 4 0.808567 5 Ne px 7 0.324597 5 Ne px 12045 12046 Vector 5 Occ=2.000000D+00 E=-8.962500D-01 Symmetry=b2u 12047 MO Center= 6.1D-18, 4.2D-11, 6.0D-18, r^2= 3.5D-01 12048 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12049 ----- ------------ --------------- ----- ------------ --------------- 12050 5 0.808569 5 Ne py 8 0.324594 5 Ne py 12051 12052 Vector 6 Occ=0.000000D+00 E= 1.050365D+00 Symmetry=b1u 12053 MO Center= 1.6D-34, 1.2D-26, -5.9D-28, r^2= 1.1D+00 12054 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12055 ----- ------------ --------------- ----- ------------ --------------- 12056 9 1.077649 5 Ne pz 6 -0.782888 5 Ne pz 12057 12058 Vector 7 Occ=0.000000D+00 E= 1.050372D+00 Symmetry=b3u 12059 MO Center= 7.7D-17, -1.4D-10, 6.4D-18, r^2= 1.1D+00 12060 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12061 ----- ------------ --------------- ----- ------------ --------------- 12062 7 1.077649 5 Ne px 4 -0.782886 5 Ne px 12063 12064 Vector 8 Occ=0.000000D+00 E= 1.050379D+00 Symmetry=b2u 12065 MO Center= -1.5D-24, -4.1D-25, 2.7D-29, r^2= 1.1D+00 12066 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12067 ----- ------------ --------------- ----- ------------ --------------- 12068 8 1.077650 5 Ne py 5 -0.782884 5 Ne py 12069 12070 Vector 9 Occ=0.000000D+00 E= 1.300450D+00 Symmetry=ag 12071 MO Center= -7.3D-17, -2.9D-10, 2.7D-19, r^2= 9.4D-01 12072 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12073 ----- ------------ --------------- ----- ------------ --------------- 12074 3 2.679469 5 Ne s 2 -1.464785 5 Ne s 12075 10 -0.574570 5 Ne dxx 13 -0.574571 5 Ne dyy 12076 15 -0.574569 5 Ne dzz 12077 12078 Vector 10 Occ=0.000000D+00 E= 2.977245D+00 Symmetry=ag 12079 MO Center= -2.2D-18, 1.6D-11, -3.7D-18, r^2= 4.1D-01 12080 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12081 ----- ------------ --------------- ----- ------------ --------------- 12082 15 0.965927 5 Ne dzz 10 -0.707107 5 Ne dxx 12083 13 -0.258816 5 Ne dyy 12084 12085 Vector 11 Occ=0.000000D+00 E= 2.977245D+00 Symmetry=b2g 12086 MO Center= 4.9D-19, 6.9D-28, -6.4D-18, r^2= 4.1D-01 12087 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12088 ----- ------------ --------------- ----- ------------ --------------- 12089 12 1.732051 5 Ne dxz 12090 12091 Vector 12 Occ=0.000000D+00 E= 2.977247D+00 Symmetry=b3g 12092 MO Center= 1.0D-20, 3.7D-11, -6.0D-18, r^2= 4.1D-01 12093 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12094 ----- ------------ --------------- ----- ------------ --------------- 12095 14 1.732051 5 Ne dyz 12096 12097 Vector 13 Occ=0.000000D+00 E= 2.977249D+00 Symmetry=b1g 12098 MO Center= -6.1D-18, 1.4D-10, 1.4D-20, r^2= 4.1D-01 12099 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12100 ----- ------------ --------------- ----- ------------ --------------- 12101 11 1.732051 5 Ne dxy 12102 12103 Vector 14 Occ=0.000000D+00 E= 2.977249D+00 Symmetry=ag 12104 MO Center= 1.4D-19, 2.3D-10, 1.4D-19, r^2= 4.1D-01 12105 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12106 ----- ------------ --------------- ----- ------------ --------------- 12107 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx 12108 15 -0.258822 5 Ne dzz 12109 12110 Vector 15 Occ=0.000000D+00 E= 5.305813D+00 Symmetry=ag 12111 MO Center= -1.7D-18, 5.8D-12, -2.3D-20, r^2= 5.4D-01 12112 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12113 ----- ------------ --------------- ----- ------------ --------------- 12114 3 2.599770 5 Ne s 10 -1.405085 5 Ne dxx 12115 13 -1.405086 5 Ne dyy 15 -1.405085 5 Ne dzz 12116 1 -0.438391 5 Ne s 2 0.424566 5 Ne s 12117 12118 12119 center of mass 12120 -------------- 12121 x = 0.00000000 y = 0.00000000 z = 0.00000000 12122 12123 moments of inertia (a.u.) 12124 ------------------ 12125 0.000000000000 0.000000000000 0.000000000000 12126 0.000000000000 0.000000000000 0.000000000000 12127 0.000000000000 0.000000000000 0.000000000000 12128 12129 Multipole analysis of the density 12130 --------------------------------- 12131 12132 L x y z total alpha beta nuclear 12133 - - - - ----- ----- ---- ------- 12134 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 12135 12136 1 1 0 0 0.000000 0.000000 0.000000 0.000000 12137 1 0 1 0 0.000000 0.000000 0.000000 0.000000 12138 1 0 0 1 0.000000 0.000000 0.000000 0.000000 12139 12140 2 2 0 0 -3.157619 -1.578809 -1.578809 0.000000 12141 2 1 1 0 0.000000 0.000000 0.000000 0.000000 12142 2 1 0 1 0.000000 0.000000 0.000000 0.000000 12143 2 0 2 0 -3.157613 -1.578807 -1.578807 0.000000 12144 2 0 1 1 0.000000 0.000000 0.000000 0.000000 12145 2 0 0 2 -3.157624 -1.578812 -1.578812 0.000000 12146 12147 NWChem TDDFT Module 12148 ------------------- 12149 12150 12151 General Information 12152 ------------------- 12153 No. of orbitals : 30 12154 Alpha orbitals : 15 12155 Beta orbitals : 15 12156 Alpha frozen cores : 0 12157 Beta frozen cores : 0 12158 Alpha frozen virtuals : 0 12159 Beta frozen virtuals : 0 12160 Spin multiplicity : 1 12161 Number of AO functions : 15 12162 Use of symmetry is : off 12163 Symmetry adaption is : on 12164 Schwarz screening : 0.10D-07 12165 12166 XC Information 12167 -------------- 12168 Hartree-Fock (Exact) Exchange 1.00 12169 Perdew 1981 Correlation Functional 1.00 local 12170 Perdew 1986 Correlation Functional 1.00 non-local 12171 12172 TDDFT Information 12173 ----------------- 12174 Calculation type : Tamm-Dancoff TDDFT 12175 Wavefunction type : Restricted singlets & triplets 12176 No. of electrons : 10 12177 Alpha electrons : 5 12178 Beta electrons : 5 12179 No. of roots : 1 12180 Max subspacesize : 4200 12181 Max iterations : 100 12182 Target root : 1 12183 Target symmetry : none 12184 Symmetry restriction : off 12185 Algorithm : Optimal 12186 Davidson threshold : 0.10D-03 12187 12188 Memory Information 12189 ------------------ 12190 Available GA space size is 26214175 doubles 12191 Available MA space size is 26213013 doubles 12192 Length of a trial vector is 50 12193 Algorithm : Incore multiple tensor contraction 12194 Estimated peak GA usage is 632525 doubles 12195 Estimated peak MA usage is 600 doubles 12196 12197 1 smallest eigenvalue differences (eV) 12198-------------------------------------------------------- 12199 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 12200-------------------------------------------------------- 12201 1 1 5 6 b3g -0.896 1.050 52.970 12202-------------------------------------------------------- 12203 12204 Entering Davidson iterations 12205 Restricted singlet excited states 12206 12207 Iter NTrls NConv DeltaV DeltaE Time 12208 ---- ------ ------ --------- --------- --------- 12209 1 1 0 0.13E-01 0.10+100 0.1 12210 2 2 0 0.16E-01 0.23E-03 0.1 12211 3 3 0 0.42E-01 0.50E-02 0.1 12212 4 4 1 0.20E-08 0.52E-04 0.1 12213 ---- ------ ------ --------- --------- --------- 12214 Convergence criterion met 12215 12216 Ground state ag -128.892606418864 a.u. 12217 12218 ---------------------------------------------------------------------------- 12219 Root 1 singlet b3g 1.332098927 a.u. 36.2483 eV 12220 ---------------------------------------------------------------------------- 12221 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 12222 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 12223 Transition Moments YY 0.00000 YZ 0.00053 ZZ 0.00000 12224 Dipole Oscillator Strength 0.00000 12225 12226 Occ. 3 b1u --- Virt. 8 b2u 0.70647 12227 Occ. 5 b2u --- Virt. 6 b1u -0.70775 12228 12229 Target root = 1 12230 Target symmetry = none 12231 Ground state energy = -128.892606418864 12232 Excitation energy = 1.332098926885 12233 Excited state energy = -127.560507491979 12234 12235 12236 1 smallest eigenvalue differences (eV) 12237-------------------------------------------------------- 12238 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 12239-------------------------------------------------------- 12240 1 1 5 6 b3g -0.896 1.050 52.970 12241-------------------------------------------------------- 12242 12243 Entering Davidson iterations 12244 Restricted triplet excited states 12245 12246 Iter NTrls NConv DeltaV DeltaE Time 12247 ---- ------ ------ --------- --------- --------- 12248 1 1 0 0.24E-01 0.10+100 0.1 12249 2 2 0 0.16E+00 0.13E-01 0.1 12250 3 3 0 0.33E-01 0.69E-02 0.1 12251 4 4 1 0.54E-09 0.35E-04 0.1 12252 ---- ------ ------ --------- --------- --------- 12253 Convergence criterion met 12254 12255 Ground state ag -128.892606418864 a.u. 12256 12257 ---------------------------------------------------------------------------- 12258 Root 1 triplet b3g 1.291266354 a.u. 35.1372 eV 12259 ---------------------------------------------------------------------------- 12260 Transition Moments Spin forbidden 12261 Oscillator Strength Spin forbidden 12262 12263 Occ. 3 b1u --- Virt. 8 b2u -0.70693 12264 Occ. 5 b2u --- Virt. 6 b1u -0.70727 12265 12266 Target root = 1 12267 Target symmetry = none 12268 Ground state energy = -128.892606418864 12269 Excitation energy = 1.291266353575 12270 Excited state energy = -127.601340065290 12271 12272 12273 Task times cpu: 1.4s wall: 1.4s 12274 12275 12276 NWChem Input Module 12277 ------------------- 12278 12279 12280 xc_inp: hfexch multiplicative factor not found. 12281 perdew91 is a nonlocal functional; adding pw91lda local functional. 12282 12283 NWChem DFT Module 12284 ----------------- 12285 12286 12287 12288 12289 Summary of "ao basis" -> "ao basis" (cartesian) 12290 ------------------------------------------------------------------------------ 12291 Tag Description Shells Functions and Types 12292 ---------------- ------------------------------ ------ --------------------- 12293 Ne user specified 6 15 3s2p1d 12294 12295 12296 Symmetry analysis of basis 12297 -------------------------- 12298 12299 ag 6 12300 au 0 12301 b1g 1 12302 b1u 2 12303 b2g 1 12304 b2u 2 12305 b3g 1 12306 b3u 2 12307 12308 Caching 1-el integrals 12309 12310 General Information 12311 ------------------- 12312 SCF calculation type: DFT 12313 Wavefunction type: closed shell. 12314 No. of atoms : 5 12315 No. of electrons : 10 12316 Alpha electrons : 5 12317 Beta electrons : 5 12318 Charge : 0 12319 Spin multiplicity: 1 12320 Use of symmetry is: off; symmetry adaption is: on 12321 Maximum number of iterations: 30 12322 AO basis - number of functions: 15 12323 number of shells: 6 12324 Convergence on energy requested: 1.00D-06 12325 Convergence on density requested: 1.00D-05 12326 Convergence on gradient requested: 5.00D-04 12327 12328 XC Information 12329 -------------- 12330 Hartree-Fock (Exact) Exchange 1.000 12331 Perdew 1991 Correlation Functional 1.000 non-local 12332 Perdew 1991 LDA Correlation Functional 1.000 local 12333 12334 Grid Information 12335 ---------------- 12336 Grid used for XC integration: medium 12337 Radial quadrature: Mura-Knowles 12338 Angular quadrature: Lebedev. 12339 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 12340 --- ---------- --------- --------- --------- 12341 bq 0.00 0 0.0 0 12342 Ne 0.50 49 3.0 434 12343 Grid pruning is: on 12344 Number of quadrature shells: 49 12345 Spatial weights used: Erf1 12346 12347 Convergence Information 12348 ----------------------- 12349 Convergence aids based upon iterative change in 12350 total energy or number of iterations. 12351 Levelshifting, if invoked, occurs when the 12352 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 12353 DIIS, if invoked, will attempt to extrapolate 12354 using up to (NFOCK): 10 stored Fock matrices. 12355 12356 Damping( 0%) Levelshifting(0.5) DIIS 12357 --------------- ------------------- --------------- 12358 dE on: start ASAP start 12359 dE off: 2 iters 30 iters 30 iters 12360 12361 12362 Screening Tolerance Information 12363 ------------------------------- 12364 Density screening/tol_rho: 1.00D-10 12365 AO Gaussian exp screening on grid/accAOfunc: 14 12366 CD Gaussian exp screening on grid/accCDfunc: 20 12367 XC Gaussian exp screening on grid/accXCfunc: 20 12368 Schwarz screening/accCoul: 1.00D-08 12369 12370 12371 Superposition of Atomic Density Guess 12372 ------------------------------------- 12373 12374 Sum of atomic energies: -128.50462544 12375 12376 Non-variational initial energy 12377 ------------------------------ 12378 12379 Total energy = -128.504625 12380 1-e energy = -182.542959 12381 2-e energy = 54.038334 12382 HOMO = -0.852608 12383 LUMO = 1.078252 12384 12385 12386 Symmetry analysis of molecular orbitals - initial 12387 ------------------------------------------------- 12388 12389 Numbering of irreducible representations: 12390 12391 1 ag 2 au 3 b1g 4 b1u 5 b2g 12392 6 b2u 7 b3g 8 b3u 12393 12394 Orbital symmetries: 12395 12396 1 ag 2 ag 3 b1u 4 b3u 5 b2u 12397 6 b1u 7 b3u 8 b2u 9 ag 10 ag 12398 11 b2g 12 b3g 13 b1g 14 ag 15 ag 12399 12400 Time after variat. SCF: 35.0 12401 Time prior to 1st pass: 35.0 12402 12403 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 12404 Record size in doubles = 12289 No. of grid_pts per rec = 3070 12405 Max. records in memory = 9 Max. recs in file = ********* 12406 12407 12408 Memory utilization after 1st SCF pass: 12409 Heap Space remaining (MW): 13.00 12995161 12410 Stack Space remaining (MW): 13.11 13106992 12411 12412 convergence iter energy DeltaE RMS-Dens Diis-err time 12413 ---------------- ----- ----------------- --------- --------- --------- ------ 12414 d= 0,ls=0.0,diis 1 -128.8858421996 -1.29D+02 2.80D-03 3.69D-03 35.1 12415 d= 0,ls=0.0,diis 2 -128.8860877576 -2.46D-04 6.49D-04 7.23D-04 35.2 12416 d= 0,ls=0.0,diis 3 -128.8861318832 -4.41D-05 8.14D-05 4.24D-06 35.3 12417 d= 0,ls=0.0,diis 4 -128.8861322229 -3.40D-07 2.19D-06 3.79D-09 35.4 12418 12419 12420 Total DFT energy = -128.886132222929 12421 One electron energy = -182.686372478261 12422 Coulomb energy = 66.268240762330 12423 Exchange-Corr. energy = -12.468000506999 12424 Nuclear repulsion energy = 0.000000000000 12425 12426 Numeric. integr. density = 9.999999398248 12427 12428 Total iterative time = 0.4s 12429 12430 12431 12432 Occupations of the irreducible representations 12433 ---------------------------------------------- 12434 12435 irrep alpha beta 12436 -------- -------- -------- 12437 ag 2.0 2.0 12438 au 0.0 0.0 12439 b1g 0.0 0.0 12440 b1u 1.0 1.0 12441 b2g 0.0 0.0 12442 b2u 1.0 1.0 12443 b3g 0.0 0.0 12444 b3u 1.0 1.0 12445 12446 12447 DFT Final Molecular Orbital Analysis 12448 ------------------------------------ 12449 12450 Vector 1 Occ=2.000000D+00 E=-3.275909D+01 Symmetry=ag 12451 MO Center= 1.8D-20, -2.4D-15, -2.0D-20, r^2= 9.5D-03 12452 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12453 ----- ------------ --------------- ----- ------------ --------------- 12454 1 1.000354 5 Ne s 12455 12456 Vector 2 Occ=2.000000D+00 E=-1.976764D+00 Symmetry=ag 12457 MO Center= 1.0D-18, 1.3D-12, -2.1D-18, r^2= 2.7D-01 12458 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12459 ----- ------------ --------------- ----- ------------ --------------- 12460 2 0.580841 5 Ne s 3 0.485325 5 Ne s 12461 1 -0.256918 5 Ne s 12462 12463 Vector 3 Occ=2.000000D+00 E=-8.933984D-01 Symmetry=b1u 12464 MO Center= 9.1D-37, -7.9D-35, 1.8D-18, r^2= 3.5D-01 12465 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12466 ----- ------------ --------------- ----- ------------ --------------- 12467 6 0.809486 5 Ne pz 9 0.323330 5 Ne pz 12468 12469 Vector 4 Occ=2.000000D+00 E=-8.933970D-01 Symmetry=b3u 12470 MO Center= -1.2D-18, -1.8D-34, -5.8D-37, r^2= 3.5D-01 12471 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12472 ----- ------------ --------------- ----- ------------ --------------- 12473 4 0.809488 5 Ne px 7 0.323328 5 Ne px 12474 12475 Vector 5 Occ=2.000000D+00 E=-8.933955D-01 Symmetry=b2u 12476 MO Center= 3.7D-19, -2.7D-12, 8.8D-18, r^2= 3.5D-01 12477 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12478 ----- ------------ --------------- ----- ------------ --------------- 12479 5 0.809489 5 Ne py 8 0.323326 5 Ne py 12480 12481 Vector 6 Occ=0.000000D+00 E= 1.056313D+00 Symmetry=b1u 12482 MO Center= -2.0D-35, -2.5D-36, 2.4D-19, r^2= 1.1D+00 12483 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12484 ----- ------------ --------------- ----- ------------ --------------- 12485 9 1.078030 5 Ne pz 6 -0.781936 5 Ne pz 12486 12487 Vector 7 Occ=0.000000D+00 E= 1.056320D+00 Symmetry=b3u 12488 MO Center= 8.8D-18, 6.2D-14, -3.3D-18, r^2= 1.1D+00 12489 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12490 ----- ------------ --------------- ----- ------------ --------------- 12491 7 1.078031 5 Ne px 4 -0.781934 5 Ne px 12492 12493 Vector 8 Occ=0.000000D+00 E= 1.056327D+00 Symmetry=b2u 12494 MO Center= -7.5D-18, -3.5D-12, 2.6D-17, r^2= 1.1D+00 12495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12496 ----- ------------ --------------- ----- ------------ --------------- 12497 8 1.078031 5 Ne py 5 -0.781932 5 Ne py 12498 12499 Vector 9 Occ=0.000000D+00 E= 1.307843D+00 Symmetry=ag 12500 MO Center= -9.1D-18, 4.5D-12, -2.0D-28, r^2= 9.4D-01 12501 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12502 ----- ------------ --------------- ----- ------------ --------------- 12503 3 2.678770 5 Ne s 2 -1.464730 5 Ne s 12504 10 -0.574099 5 Ne dxx 13 -0.574100 5 Ne dyy 12505 15 -0.574097 5 Ne dzz 12506 12507 Vector 10 Occ=0.000000D+00 E= 2.980207D+00 Symmetry=ag 12508 MO Center= -1.0D-18, -1.4D-14, -1.7D-23, r^2= 4.1D-01 12509 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12510 ----- ------------ --------------- ----- ------------ --------------- 12511 15 0.965927 5 Ne dzz 10 -0.707107 5 Ne dxx 12512 13 -0.258817 5 Ne dyy 12513 12514 Vector 11 Occ=0.000000D+00 E= 2.980208D+00 Symmetry=b2g 12515 MO Center= 3.1D-27, 9.0D-27, 3.3D-18, r^2= 4.1D-01 12516 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12517 ----- ------------ --------------- ----- ------------ --------------- 12518 12 1.732051 5 Ne dxz 12519 12520 Vector 12 Occ=0.000000D+00 E= 2.980210D+00 Symmetry=b3g 12521 MO Center= 2.1D-26, 4.0D-27, -3.5D-17, r^2= 4.1D-01 12522 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12523 ----- ------------ --------------- ----- ------------ --------------- 12524 14 1.732051 5 Ne dyz 12525 12526 Vector 13 Occ=0.000000D+00 E= 2.980211D+00 Symmetry=b1g 12527 MO Center= 7.1D-18, -6.2D-14, -1.7D-23, r^2= 4.1D-01 12528 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12529 ----- ------------ --------------- ----- ------------ --------------- 12530 11 1.732051 5 Ne dxy 12531 12532 Vector 14 Occ=0.000000D+00 E= 2.980212D+00 Symmetry=ag 12533 MO Center= 3.4D-19, -1.9D-13, -1.1D-23, r^2= 4.1D-01 12534 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12535 ----- ------------ --------------- ----- ------------ --------------- 12536 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx 12537 15 -0.258822 5 Ne dzz 12538 12539 Vector 15 Occ=0.000000D+00 E= 5.312152D+00 Symmetry=ag 12540 MO Center= 1.1D-18, 5.1D-13, 1.2D-30, r^2= 5.4D-01 12541 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12542 ----- ------------ --------------- ----- ------------ --------------- 12543 3 2.600819 5 Ne s 10 -1.405272 5 Ne dxx 12544 13 -1.405273 5 Ne dyy 15 -1.405272 5 Ne dzz 12545 1 -0.438584 5 Ne s 2 0.424268 5 Ne s 12546 12547 12548 center of mass 12549 -------------- 12550 x = 0.00000000 y = 0.00000000 z = 0.00000000 12551 12552 moments of inertia (a.u.) 12553 ------------------ 12554 0.000000000000 0.000000000000 0.000000000000 12555 0.000000000000 0.000000000000 0.000000000000 12556 0.000000000000 0.000000000000 0.000000000000 12557 12558 Multipole analysis of the density 12559 --------------------------------- 12560 12561 L x y z total alpha beta nuclear 12562 - - - - ----- ----- ---- ------- 12563 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 12564 12565 1 1 0 0 0.000000 0.000000 0.000000 0.000000 12566 1 0 1 0 0.000000 0.000000 0.000000 0.000000 12567 1 0 0 1 0.000000 0.000000 0.000000 0.000000 12568 12569 2 2 0 0 -3.150306 -1.575153 -1.575153 0.000000 12570 2 1 1 0 0.000000 0.000000 0.000000 0.000000 12571 2 1 0 1 0.000000 0.000000 0.000000 0.000000 12572 2 0 2 0 -3.150301 -1.575150 -1.575150 0.000000 12573 2 0 1 1 0.000000 0.000000 0.000000 0.000000 12574 2 0 0 2 -3.150312 -1.575156 -1.575156 0.000000 12575 12576 NWChem TDDFT Module 12577 ------------------- 12578 12579 12580 General Information 12581 ------------------- 12582 No. of orbitals : 30 12583 Alpha orbitals : 15 12584 Beta orbitals : 15 12585 Alpha frozen cores : 0 12586 Beta frozen cores : 0 12587 Alpha frozen virtuals : 0 12588 Beta frozen virtuals : 0 12589 Spin multiplicity : 1 12590 Number of AO functions : 15 12591 Use of symmetry is : off 12592 Symmetry adaption is : on 12593 Schwarz screening : 0.10D-07 12594 12595 XC Information 12596 -------------- 12597 Hartree-Fock (Exact) Exchange 1.00 12598 Perdew 1991 Correlation Functional 1.00 non-local 12599 Perdew 1991 LDA Correlation Functional 1.00 local 12600 12601 TDDFT Information 12602 ----------------- 12603 Calculation type : Tamm-Dancoff TDDFT 12604 Wavefunction type : Restricted singlets & triplets 12605 No. of electrons : 10 12606 Alpha electrons : 5 12607 Beta electrons : 5 12608 No. of roots : 1 12609 Max subspacesize : 4200 12610 Max iterations : 100 12611 Target root : 1 12612 Target symmetry : none 12613 Symmetry restriction : off 12614 Algorithm : Optimal 12615 Davidson threshold : 0.10D-03 12616 12617 Memory Information 12618 ------------------ 12619 Available GA space size is 26214175 doubles 12620 Available MA space size is 26213013 doubles 12621 Length of a trial vector is 50 12622 Algorithm : Incore multiple tensor contraction 12623 Estimated peak GA usage is 632525 doubles 12624 Estimated peak MA usage is 600 doubles 12625 12626 1 smallest eigenvalue differences (eV) 12627-------------------------------------------------------- 12628 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 12629-------------------------------------------------------- 12630 1 1 5 6 b3g -0.893 1.056 53.054 12631-------------------------------------------------------- 12632 12633 Entering Davidson iterations 12634 Restricted singlet excited states 12635 12636 Iter NTrls NConv DeltaV DeltaE Time 12637 ---- ------ ------ --------- --------- --------- 12638 1 1 0 0.14E-01 0.10+100 0.2 12639 2 2 0 0.16E-01 0.24E-03 0.2 12640 3 3 0 0.40E-01 0.52E-02 0.2 12641 4 4 1 0.26E-11 0.48E-04 0.2 12642 ---- ------ ------ --------- --------- --------- 12643 Convergence criterion met 12644 12645 Ground state ag -128.886132222929 a.u. 12646 12647 ---------------------------------------------------------------------------- 12648 Root 1 singlet b3g 1.335451454 a.u. 36.3395 eV 12649 ---------------------------------------------------------------------------- 12650 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 12651 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 12652 Transition Moments YY 0.00000 YZ 0.00052 ZZ 0.00000 12653 Dipole Oscillator Strength 0.00000 12654 12655 Occ. 3 b1u --- Virt. 8 b2u 0.70649 12656 Occ. 5 b2u --- Virt. 6 b1u -0.70773 12657 12658 Target root = 1 12659 Target symmetry = none 12660 Ground state energy = -128.886132222929 12661 Excitation energy = 1.335451453683 12662 Excited state energy = -127.550680769247 12663 12664 12665 1 smallest eigenvalue differences (eV) 12666-------------------------------------------------------- 12667 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 12668-------------------------------------------------------- 12669 1 1 5 6 b3g -0.893 1.056 53.054 12670-------------------------------------------------------- 12671 12672 Entering Davidson iterations 12673 Restricted triplet excited states 12674 12675 Iter NTrls NConv DeltaV DeltaE Time 12676 ---- ------ ------ --------- --------- --------- 12677 1 1 0 0.27E-01 0.10+100 0.2 12678 2 2 0 0.15E+00 0.19E-01 0.2 12679 3 3 0 0.28E-01 0.47E-02 0.2 12680 4 4 1 0.13E-09 0.26E-04 0.2 12681 ---- ------ ------ --------- --------- --------- 12682 Convergence criterion met 12683 12684 Ground state ag -128.886132222929 a.u. 12685 12686 ---------------------------------------------------------------------------- 12687 Root 1 triplet b3g 1.287092052 a.u. 35.0236 eV 12688 ---------------------------------------------------------------------------- 12689 Transition Moments Spin forbidden 12690 Oscillator Strength Spin forbidden 12691 12692 Occ. 3 b1u --- Virt. 8 b2u -0.70696 12693 Occ. 5 b2u --- Virt. 6 b1u -0.70724 12694 12695 Target root = 1 12696 Target symmetry = none 12697 Ground state energy = -128.886132222929 12698 Excitation energy = 1.287092052254 12699 Excited state energy = -127.599040170675 12700 12701 12702 Task times cpu: 1.9s wall: 1.9s 12703 12704 12705 NWChem Input Module 12706 ------------------- 12707 12708 12709 xc_inp: hfexch multiplicative factor not found. 12710 pbe96 is a nonlocal functional; adding pw91lda local functional. 12711 12712 NWChem DFT Module 12713 ----------------- 12714 12715 12716 12717 12718 Summary of "ao basis" -> "ao basis" (cartesian) 12719 ------------------------------------------------------------------------------ 12720 Tag Description Shells Functions and Types 12721 ---------------- ------------------------------ ------ --------------------- 12722 Ne user specified 6 15 3s2p1d 12723 12724 12725 Symmetry analysis of basis 12726 -------------------------- 12727 12728 ag 6 12729 au 0 12730 b1g 1 12731 b1u 2 12732 b2g 1 12733 b2u 2 12734 b3g 1 12735 b3u 2 12736 12737 Caching 1-el integrals 12738 12739 General Information 12740 ------------------- 12741 SCF calculation type: DFT 12742 Wavefunction type: closed shell. 12743 No. of atoms : 5 12744 No. of electrons : 10 12745 Alpha electrons : 5 12746 Beta electrons : 5 12747 Charge : 0 12748 Spin multiplicity: 1 12749 Use of symmetry is: off; symmetry adaption is: on 12750 Maximum number of iterations: 30 12751 AO basis - number of functions: 15 12752 number of shells: 6 12753 Convergence on energy requested: 1.00D-06 12754 Convergence on density requested: 1.00D-05 12755 Convergence on gradient requested: 5.00D-04 12756 12757 XC Information 12758 -------------- 12759 Hartree-Fock (Exact) Exchange 1.000 12760 Perdew 1991 LDA Correlation Functional 1.000 local 12761 PerdewBurkeErnz. Correlation Functional 1.000 non-local 12762 12763 Grid Information 12764 ---------------- 12765 Grid used for XC integration: medium 12766 Radial quadrature: Mura-Knowles 12767 Angular quadrature: Lebedev. 12768 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 12769 --- ---------- --------- --------- --------- 12770 bq 0.00 0 0.0 0 12771 Ne 0.50 49 3.0 434 12772 Grid pruning is: on 12773 Number of quadrature shells: 49 12774 Spatial weights used: Erf1 12775 12776 Convergence Information 12777 ----------------------- 12778 Convergence aids based upon iterative change in 12779 total energy or number of iterations. 12780 Levelshifting, if invoked, occurs when the 12781 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 12782 DIIS, if invoked, will attempt to extrapolate 12783 using up to (NFOCK): 10 stored Fock matrices. 12784 12785 Damping( 0%) Levelshifting(0.5) DIIS 12786 --------------- ------------------- --------------- 12787 dE on: start ASAP start 12788 dE off: 2 iters 30 iters 30 iters 12789 12790 12791 Screening Tolerance Information 12792 ------------------------------- 12793 Density screening/tol_rho: 1.00D-10 12794 AO Gaussian exp screening on grid/accAOfunc: 14 12795 CD Gaussian exp screening on grid/accCDfunc: 20 12796 XC Gaussian exp screening on grid/accXCfunc: 20 12797 Schwarz screening/accCoul: 1.00D-08 12798 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 = -0.852608 12812 LUMO = 1.078252 12813 12814 12815 Symmetry analysis of molecular orbitals - initial 12816 ------------------------------------------------- 12817 12818 Numbering of irreducible representations: 12819 12820 1 ag 2 au 3 b1g 4 b1u 5 b2g 12821 6 b2u 7 b3g 8 b3u 12822 12823 Orbital symmetries: 12824 12825 1 ag 2 ag 3 b1u 4 b3u 5 b2u 12826 6 b1u 7 b3u 8 b2u 9 ag 10 ag 12827 11 b2g 12 b3g 13 b1g 14 ag 15 ag 12828 12829 Time after variat. SCF: 36.9 12830 Time prior to 1st pass: 36.9 12831 12832 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 12833 Record size in doubles = 12289 No. of grid_pts per rec = 3070 12834 Max. records in memory = 9 Max. recs in file = ********* 12835 12836 12837 Memory utilization after 1st SCF pass: 12838 Heap Space remaining (MW): 13.00 12995161 12839 Stack Space remaining (MW): 13.11 13106992 12840 12841 convergence iter energy DeltaE RMS-Dens Diis-err time 12842 ---------------- ----- ----------------- --------- --------- --------- ------ 12843 d= 0,ls=0.0,diis 1 -128.8544149635 -1.29D+02 2.79D-03 3.57D-03 37.0 12844 d= 0,ls=0.0,diis 2 -128.8546503569 -2.35D-04 6.24D-04 6.39D-04 37.1 12845 d= 0,ls=0.0,diis 3 -128.8546885606 -3.82D-05 9.31D-05 6.34D-06 37.2 12846 d= 0,ls=0.0,diis 4 -128.8546890834 -5.23D-07 2.02D-06 3.22D-09 37.3 12847 12848 12849 Total DFT energy = -128.854689083429 12850 One electron energy = -182.678445576032 12851 Coulomb energy = 66.259068687582 12852 Exchange-Corr. energy = -12.435312194979 12853 Nuclear repulsion energy = 0.000000000000 12854 12855 Numeric. integr. density = 9.999999397428 12856 12857 Total iterative time = 0.3s 12858 12859 12860 12861 Occupations of the irreducible representations 12862 ---------------------------------------------- 12863 12864 irrep alpha beta 12865 -------- -------- -------- 12866 ag 2.0 2.0 12867 au 0.0 0.0 12868 b1g 0.0 0.0 12869 b1u 1.0 1.0 12870 b2g 0.0 0.0 12871 b2u 1.0 1.0 12872 b3g 0.0 0.0 12873 b3u 1.0 1.0 12874 12875 12876 DFT Final Molecular Orbital Analysis 12877 ------------------------------------ 12878 12879 Vector 1 Occ=2.000000D+00 E=-3.275152D+01 Symmetry=ag 12880 MO Center= -1.3D-20, 1.6D-16, -4.8D-21, r^2= 9.5D-03 12881 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12882 ----- ------------ --------------- ----- ------------ --------------- 12883 1 1.000347 5 Ne s 12884 12885 Vector 2 Occ=2.000000D+00 E=-1.976158D+00 Symmetry=ag 12886 MO Center= -3.4D-18, -6.8D-14, 1.5D-18, r^2= 2.7D-01 12887 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12888 ----- ------------ --------------- ----- ------------ --------------- 12889 2 0.580848 5 Ne s 3 0.484680 5 Ne s 12890 1 -0.256849 5 Ne s 12891 12892 Vector 3 Occ=2.000000D+00 E=-8.921834D-01 Symmetry=b1u 12893 MO Center= -2.1D-18, 5.1D-14, -1.8D-18, r^2= 3.5D-01 12894 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12895 ----- ------------ --------------- ----- ------------ --------------- 12896 6 0.809323 5 Ne pz 9 0.323555 5 Ne pz 12897 12898 Vector 4 Occ=2.000000D+00 E=-8.921820D-01 Symmetry=b3u 12899 MO Center= 4.3D-18, -1.2D-13, -8.0D-19, r^2= 3.5D-01 12900 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12901 ----- ------------ --------------- ----- ------------ --------------- 12902 4 0.809325 5 Ne px 7 0.323553 5 Ne px 12903 12904 Vector 5 Occ=2.000000D+00 E=-8.921805D-01 Symmetry=b2u 12905 MO Center= -1.7D-17, 1.0D-12, -5.2D-17, r^2= 3.5D-01 12906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12907 ----- ------------ --------------- ----- ------------ --------------- 12908 5 0.809326 5 Ne py 8 0.323550 5 Ne py 12909 12910 Vector 6 Occ=0.000000D+00 E= 1.058332D+00 Symmetry=b1u 12911 MO Center= -2.6D-17, 7.5D-14, -6.1D-17, r^2= 1.1D+00 12912 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12913 ----- ------------ --------------- ----- ------------ --------------- 12914 9 1.077963 5 Ne pz 6 -0.782104 5 Ne pz 12915 12916 Vector 7 Occ=0.000000D+00 E= 1.058338D+00 Symmetry=b3u 12917 MO Center= -2.0D-17, 1.0D-13, -1.7D-17, r^2= 1.1D+00 12918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12919 ----- ------------ --------------- ----- ------------ --------------- 12920 7 1.077963 5 Ne px 4 -0.782102 5 Ne px 12921 12922 Vector 8 Occ=0.000000D+00 E= 1.058345D+00 Symmetry=b2u 12923 MO Center= -5.7D-18, -4.7D-12, -1.9D-17, r^2= 1.1D+00 12924 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12925 ----- ------------ --------------- ----- ------------ --------------- 12926 8 1.077964 5 Ne py 5 -0.782101 5 Ne py 12927 12928 Vector 9 Occ=0.000000D+00 E= 1.309675D+00 Symmetry=ag 12929 MO Center= 1.0D-17, 3.8D-12, 6.1D-17, r^2= 9.4D-01 12930 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12931 ----- ------------ --------------- ----- ------------ --------------- 12932 3 2.678698 5 Ne s 2 -1.464712 5 Ne s 12933 10 -0.574044 5 Ne dxx 13 -0.574045 5 Ne dyy 12934 15 -0.574042 5 Ne dzz 12935 12936 Vector 10 Occ=0.000000D+00 E= 2.980149D+00 Symmetry=ag 12937 MO Center= -2.0D-19, -1.8D-14, -4.3D-18, r^2= 4.1D-01 12938 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12939 ----- ------------ --------------- ----- ------------ --------------- 12940 15 0.965927 5 Ne dzz 10 -0.707107 5 Ne dxx 12941 13 -0.258816 5 Ne dyy 12942 12943 Vector 11 Occ=0.000000D+00 E= 2.980149D+00 Symmetry=b2g 12944 MO Center= 2.8D-17, -3.5D-27, 1.8D-17, r^2= 4.1D-01 12945 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12946 ----- ------------ --------------- ----- ------------ --------------- 12947 12 1.732051 5 Ne dxz 12948 12949 Vector 12 Occ=0.000000D+00 E= 2.980151D+00 Symmetry=b3g 12950 MO Center= -2.3D-23, -1.3D-13, 7.1D-17, r^2= 4.1D-01 12951 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12952 ----- ------------ --------------- ----- ------------ --------------- 12953 14 1.732051 5 Ne dyz 12954 12955 Vector 13 Occ=0.000000D+00 E= 2.980153D+00 Symmetry=b1g 12956 MO Center= 2.2D-17, 1.8D-14, 2.1D-24, r^2= 4.1D-01 12957 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12958 ----- ------------ --------------- ----- ------------ --------------- 12959 11 1.732051 5 Ne dxy 12960 12961 Vector 14 Occ=0.000000D+00 E= 2.980153D+00 Symmetry=ag 12962 MO Center= 1.0D-17, -3.0D-13, 3.4D-18, r^2= 4.1D-01 12963 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12964 ----- ------------ --------------- ----- ------------ --------------- 12965 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx 12966 15 -0.258822 5 Ne dzz 12967 12968 Vector 15 Occ=0.000000D+00 E= 5.313463D+00 Symmetry=ag 12969 MO Center= -1.8D-18, 2.8D-13, 1.6D-18, r^2= 5.4D-01 12970 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 12971 ----- ------------ --------------- ----- ------------ --------------- 12972 3 2.601013 5 Ne s 10 -1.405292 5 Ne dxx 12973 13 -1.405292 5 Ne dyy 15 -1.405291 5 Ne dzz 12974 1 -0.438641 5 Ne s 2 0.424320 5 Ne s 12975 12976 12977 center of mass 12978 -------------- 12979 x = 0.00000000 y = 0.00000000 z = 0.00000000 12980 12981 moments of inertia (a.u.) 12982 ------------------ 12983 0.000000000000 0.000000000000 0.000000000000 12984 0.000000000000 0.000000000000 0.000000000000 12985 0.000000000000 0.000000000000 0.000000000000 12986 12987 Multipole analysis of the density 12988 --------------------------------- 12989 12990 L x y z total alpha beta nuclear 12991 - - - - ----- ----- ---- ------- 12992 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 12993 12994 1 1 0 0 0.000000 0.000000 0.000000 0.000000 12995 1 0 1 0 0.000000 0.000000 0.000000 0.000000 12996 1 0 0 1 0.000000 0.000000 0.000000 0.000000 12997 12998 2 2 0 0 -3.151496 -1.575748 -1.575748 0.000000 12999 2 1 1 0 0.000000 0.000000 0.000000 0.000000 13000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 13001 2 0 2 0 -3.151490 -1.575745 -1.575745 0.000000 13002 2 0 1 1 0.000000 0.000000 0.000000 0.000000 13003 2 0 0 2 -3.151501 -1.575751 -1.575751 0.000000 13004 13005 NWChem TDDFT Module 13006 ------------------- 13007 13008 13009 General Information 13010 ------------------- 13011 No. of orbitals : 30 13012 Alpha orbitals : 15 13013 Beta orbitals : 15 13014 Alpha frozen cores : 0 13015 Beta frozen cores : 0 13016 Alpha frozen virtuals : 0 13017 Beta frozen virtuals : 0 13018 Spin multiplicity : 1 13019 Number of AO functions : 15 13020 Use of symmetry is : off 13021 Symmetry adaption is : on 13022 Schwarz screening : 0.10D-07 13023 13024 XC Information 13025 -------------- 13026 Hartree-Fock (Exact) Exchange 1.00 13027 Perdew 1991 LDA Correlation Functional 1.00 local 13028 PerdewBurkeErnz. Correlation Functional 1.00 non-local 13029 13030 TDDFT Information 13031 ----------------- 13032 Calculation type : Tamm-Dancoff TDDFT 13033 Wavefunction type : Restricted singlets & triplets 13034 No. of electrons : 10 13035 Alpha electrons : 5 13036 Beta electrons : 5 13037 No. of roots : 1 13038 Max subspacesize : 4200 13039 Max iterations : 100 13040 Target root : 1 13041 Target symmetry : none 13042 Symmetry restriction : off 13043 Algorithm : Optimal 13044 Davidson threshold : 0.10D-03 13045 13046 Memory Information 13047 ------------------ 13048 Available GA space size is 26214175 doubles 13049 Available MA space size is 26213013 doubles 13050 Length of a trial vector is 50 13051 Algorithm : Incore multiple tensor contraction 13052 Estimated peak GA usage is 632525 doubles 13053 Estimated peak MA usage is 600 doubles 13054 13055 1 smallest eigenvalue differences (eV) 13056-------------------------------------------------------- 13057 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 13058-------------------------------------------------------- 13059 1 1 5 6 b3g -0.892 1.058 53.076 13060-------------------------------------------------------- 13061 13062 Entering Davidson iterations 13063 Restricted singlet excited states 13064 13065 Iter NTrls NConv DeltaV DeltaE Time 13066 ---- ------ ------ --------- --------- --------- 13067 1 1 0 0.14E-01 0.10+100 0.2 13068 2 2 0 0.15E-01 0.24E-03 0.2 13069 3 3 0 0.39E-01 0.52E-02 0.2 13070 4 4 1 0.50E-11 0.46E-04 0.2 13071 ---- ------ ------ --------- --------- --------- 13072 Convergence criterion met 13073 13074 Ground state ag -128.854689083429 a.u. 13075 13076 ---------------------------------------------------------------------------- 13077 Root 1 singlet b3g 1.336209167 a.u. 36.3601 eV 13078 ---------------------------------------------------------------------------- 13079 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 13080 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 13081 Transition Moments YY 0.00000 YZ 0.00051 ZZ 0.00000 13082 Dipole Oscillator Strength 0.00000 13083 13084 Occ. 3 b1u --- Virt. 8 b2u 0.70649 13085 Occ. 5 b2u --- Virt. 6 b1u -0.70772 13086 13087 Target root = 1 13088 Target symmetry = none 13089 Ground state energy = -128.854689083429 13090 Excitation energy = 1.336209166531 13091 Excited state energy = -127.518479916899 13092 13093 13094 1 smallest eigenvalue differences (eV) 13095-------------------------------------------------------- 13096 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 13097-------------------------------------------------------- 13098 1 1 5 6 b3g -0.892 1.058 53.076 13099-------------------------------------------------------- 13100 13101 Entering Davidson iterations 13102 Restricted triplet excited states 13103 13104 Iter NTrls NConv DeltaV DeltaE Time 13105 ---- ------ ------ --------- --------- --------- 13106 1 1 0 0.27E-01 0.10+100 0.2 13107 2 2 0 0.15E+00 0.20E-01 0.2 13108 3 3 0 0.27E-01 0.47E-02 0.2 13109 4 4 1 0.12E-09 0.25E-04 0.2 13110 ---- ------ ------ --------- --------- --------- 13111 Convergence criterion met 13112 13113 Ground state ag -128.854689083429 a.u. 13114 13115 ---------------------------------------------------------------------------- 13116 Root 1 triplet b3g 1.287635630 a.u. 35.0384 eV 13117 ---------------------------------------------------------------------------- 13118 Transition Moments Spin forbidden 13119 Oscillator Strength Spin forbidden 13120 13121 Occ. 3 b1u --- Virt. 8 b2u -0.70696 13122 Occ. 5 b2u --- Virt. 6 b1u -0.70724 13123 13124 Target root = 1 13125 Target symmetry = none 13126 Ground state energy = -128.854689083429 13127 Excitation energy = 1.287635629734 13128 Excited state energy = -127.567053453695 13129 13130 13131 Task times cpu: 1.8s wall: 1.9s 13132 13133 13134 NWChem Input Module 13135 ------------------- 13136 13137 13138 13139 NWChem DFT Module 13140 ----------------- 13141 13142 13143 13144 13145 Summary of "ao basis" -> "ao basis" (cartesian) 13146 ------------------------------------------------------------------------------ 13147 Tag Description Shells Functions and Types 13148 ---------------- ------------------------------ ------ --------------------- 13149 Ne user specified 6 15 3s2p1d 13150 13151 13152 Symmetry analysis of basis 13153 -------------------------- 13154 13155 ag 6 13156 au 0 13157 b1g 1 13158 b1u 2 13159 b2g 1 13160 b2u 2 13161 b3g 1 13162 b3u 2 13163 13164 Caching 1-el integrals 13165 13166 General Information 13167 ------------------- 13168 SCF calculation type: DFT 13169 Wavefunction type: closed shell. 13170 No. of atoms : 5 13171 No. of electrons : 10 13172 Alpha electrons : 5 13173 Beta electrons : 5 13174 Charge : 0 13175 Spin multiplicity: 1 13176 Use of symmetry is: off; symmetry adaption is: on 13177 Maximum number of iterations: 30 13178 AO basis - number of functions: 15 13179 number of shells: 6 13180 Convergence on energy requested: 1.00D-06 13181 Convergence on density requested: 1.00D-05 13182 Convergence on gradient requested: 5.00D-04 13183 13184 XC Information 13185 -------------- 13186 Adiabatic Connection Method XC Potential 13187 Hartree-Fock (Exact) Exchange 0.200 13188 Slater Exchange Functional 0.800 local 13189 Becke 1988 Exchange Functional 0.720 non-local 13190 VWN V Correlation Functional 1.000 local 13191 Perdew 1991 Correlation Functional 0.810 non-local 13192 13193 Grid Information 13194 ---------------- 13195 Grid used for XC integration: medium 13196 Radial quadrature: Mura-Knowles 13197 Angular quadrature: Lebedev. 13198 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 13199 --- ---------- --------- --------- --------- 13200 bq 0.00 0 0.0 0 13201 Ne 0.50 49 3.0 434 13202 Grid pruning is: on 13203 Number of quadrature shells: 49 13204 Spatial weights used: Erf1 13205 13206 Convergence Information 13207 ----------------------- 13208 Convergence aids based upon iterative change in 13209 total energy or number of iterations. 13210 Levelshifting, if invoked, occurs when the 13211 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 13212 DIIS, if invoked, will attempt to extrapolate 13213 using up to (NFOCK): 10 stored Fock matrices. 13214 13215 Damping( 0%) Levelshifting(0.5) DIIS 13216 --------------- ------------------- --------------- 13217 dE on: start ASAP start 13218 dE off: 2 iters 30 iters 30 iters 13219 13220 13221 Screening Tolerance Information 13222 ------------------------------- 13223 Density screening/tol_rho: 1.00D-10 13224 AO Gaussian exp screening on grid/accAOfunc: 14 13225 CD Gaussian exp screening on grid/accCDfunc: 20 13226 XC Gaussian exp screening on grid/accXCfunc: 20 13227 Schwarz screening/accCoul: 1.00D-08 13228 13229 13230 Superposition of Atomic Density Guess 13231 ------------------------------------- 13232 13233 Sum of atomic energies: -128.50462544 13234 13235 Non-variational initial energy 13236 ------------------------------ 13237 13238 Total energy = -128.504625 13239 1-e energy = -182.542959 13240 2-e energy = 54.038334 13241 HOMO = -0.852608 13242 LUMO = 1.078252 13243 13244 13245 Symmetry analysis of molecular orbitals - initial 13246 ------------------------------------------------- 13247 13248 Numbering of irreducible representations: 13249 13250 1 ag 2 au 3 b1g 4 b1u 5 b2g 13251 6 b2u 7 b3g 8 b3u 13252 13253 Orbital symmetries: 13254 13255 1 ag 2 ag 3 b1u 4 b3u 5 b2u 13256 6 b1u 7 b3u 8 b2u 9 ag 10 ag 13257 11 b2g 12 b3g 13 b1g 14 ag 15 ag 13258 13259 Time after variat. SCF: 38.8 13260 Time prior to 1st pass: 38.8 13261 13262 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 13263 Record size in doubles = 12289 No. of grid_pts per rec = 3070 13264 Max. records in memory = 9 Max. recs in file = ********* 13265 13266 13267 Memory utilization after 1st SCF pass: 13268 Heap Space remaining (MW): 13.00 12995161 13269 Stack Space remaining (MW): 13.11 13106992 13270 13271 convergence iter energy DeltaE RMS-Dens Diis-err time 13272 ---------------- ----- ----------------- --------- --------- --------- ------ 13273 d= 0,ls=0.0,diis 1 -128.9086769603 -1.29D+02 4.47D-03 5.45D-02 38.9 13274 d= 0,ls=0.0,diis 2 -128.9092021471 -5.25D-04 2.18D-03 2.19D-03 39.0 13275 d= 0,ls=0.0,diis 3 -128.9092369955 -3.48D-05 1.03D-03 1.71D-03 39.1 13276 d= 0,ls=0.0,diis 4 -128.9093588493 -1.22D-04 2.94D-06 2.66D-09 39.2 13277 d= 0,ls=0.0,diis 5 -128.9093588495 -2.25D-10 2.11D-07 7.80D-11 39.2 13278 13279 13280 Total DFT energy = -128.909358849484 13281 One electron energy = -182.449136569437 13282 Coulomb energy = 65.989993563977 13283 Exchange-Corr. energy = -12.450215844024 13284 Nuclear repulsion energy = 0.000000000000 13285 13286 Numeric. integr. density = 9.999999377086 13287 13288 Total iterative time = 0.5s 13289 13290 13291 13292 Occupations of the irreducible representations 13293 ---------------------------------------------- 13294 13295 irrep alpha beta 13296 -------- -------- -------- 13297 ag 2.0 2.0 13298 au 0.0 0.0 13299 b1g 0.0 0.0 13300 b1u 1.0 1.0 13301 b2g 0.0 0.0 13302 b2u 1.0 1.0 13303 b3g 0.0 0.0 13304 b3u 1.0 1.0 13305 13306 13307 DFT Final Molecular Orbital Analysis 13308 ------------------------------------ 13309 13310 Vector 1 Occ=2.000000D+00 E=-3.095071D+01 Symmetry=ag 13311 MO Center= 3.5D-20, 5.4D-13, 9.2D-20, r^2= 9.5D-03 13312 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13313 ----- ------------ --------------- ----- ------------ --------------- 13314 1 0.999286 5 Ne s 13315 13316 Vector 2 Occ=2.000000D+00 E=-1.456275D+00 Symmetry=ag 13317 MO Center= 2.0D-17, 2.0D-10, -4.4D-17, r^2= 2.7D-01 13318 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13319 ----- ------------ --------------- ----- ------------ --------------- 13320 2 0.568960 5 Ne s 3 0.517328 5 Ne s 13321 1 -0.259000 5 Ne s 13322 13323 Vector 3 Occ=2.000000D+00 E=-5.681302D-01 Symmetry=b1u 13324 MO Center= 3.2D-18, -6.2D-10, 1.4D-16, r^2= 3.5D-01 13325 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13326 ----- ------------ --------------- ----- ------------ --------------- 13327 6 0.805344 5 Ne pz 9 0.329021 5 Ne pz 13328 13329 Vector 4 Occ=2.000000D+00 E=-5.681280D-01 Symmetry=b3u 13330 MO Center= -5.0D-17, -6.5D-10, 1.6D-18, r^2= 3.5D-01 13331 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13332 ----- ------------ --------------- ----- ------------ --------------- 13333 4 0.805345 5 Ne px 7 0.329019 5 Ne px 13334 13335 Vector 5 Occ=2.000000D+00 E=-5.681259D-01 Symmetry=b2u 13336 MO Center= 5.0D-20, -2.4D-10, -3.5D-21, r^2= 3.5D-01 13337 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13338 ----- ------------ --------------- ----- ------------ --------------- 13339 5 0.805347 5 Ne py 8 0.329017 5 Ne py 13340 13341 Vector 6 Occ=0.000000D+00 E= 8.356236D-01 Symmetry=b1u 13342 MO Center= -7.0D-34, -5.6D-26, -3.1D-18, r^2= 1.1D+00 13343 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13344 ----- ------------ --------------- ----- ------------ --------------- 13345 9 1.076307 5 Ne pz 6 -0.786201 5 Ne pz 13346 13347 Vector 7 Occ=0.000000D+00 E= 8.356307D-01 Symmetry=b3u 13348 MO Center= -2.4D-16, -1.6D-09, 1.1D-18, r^2= 1.1D+00 13349 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13350 ----- ------------ --------------- ----- ------------ --------------- 13351 7 1.076307 5 Ne px 4 -0.786200 5 Ne px 13352 13353 Vector 8 Occ=0.000000D+00 E= 8.356379D-01 Symmetry=b2u 13354 MO Center= 2.7D-20, 4.0D-11, 8.3D-27, r^2= 1.1D+00 13355 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13356 ----- ------------ --------------- ----- ------------ --------------- 13357 8 1.076308 5 Ne py 5 -0.786198 5 Ne py 13358 13359 Vector 9 Occ=0.000000D+00 E= 1.099113D+00 Symmetry=ag 13360 MO Center= 2.6D-16, 9.1D-27, 5.3D-20, r^2= 9.3D-01 13361 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13362 ----- ------------ --------------- ----- ------------ --------------- 13363 3 2.625747 5 Ne s 2 -1.477447 5 Ne s 13364 10 -0.548097 5 Ne dxx 13 -0.548098 5 Ne dyy 13365 15 -0.548095 5 Ne dzz 13366 13367 Vector 10 Occ=0.000000D+00 E= 2.669693D+00 Symmetry=ag 13368 MO Center= -1.3D-17, -2.6D-27, -9.0D-17, r^2= 4.1D-01 13369 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13370 ----- ------------ --------------- ----- ------------ --------------- 13371 15 0.965928 5 Ne dzz 10 -0.707103 5 Ne dxx 13372 13 -0.258821 5 Ne dyy 13373 13374 Vector 11 Occ=0.000000D+00 E= 2.669693D+00 Symmetry=b2g 13375 MO Center= -3.3D-18, 7.1D-29, -2.2D-18, r^2= 4.1D-01 13376 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13377 ----- ------------ --------------- ----- ------------ --------------- 13378 12 1.732051 5 Ne dxz 13379 13380 Vector 12 Occ=0.000000D+00 E= 2.669695D+00 Symmetry=b3g 13381 MO Center= 1.1D-19, 6.2D-10, 3.4D-20, r^2= 4.1D-01 13382 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13383 ----- ------------ --------------- ----- ------------ --------------- 13384 14 1.732051 5 Ne dyz 13385 13386 Vector 13 Occ=0.000000D+00 E= 2.669697D+00 Symmetry=b1g 13387 MO Center= -2.1D-18, 2.2D-09, -4.8D-19, r^2= 4.1D-01 13388 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13389 ----- ------------ --------------- ----- ------------ --------------- 13390 11 1.732051 5 Ne dxy 13391 13392 Vector 14 Occ=0.000000D+00 E= 2.669697D+00 Symmetry=ag 13393 MO Center= 1.4D-17, 2.7D-26, -8.4D-19, r^2= 4.1D-01 13394 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13395 ----- ------------ --------------- ----- ------------ --------------- 13396 13 0.965924 5 Ne dyy 10 -0.707110 5 Ne dxx 13397 15 -0.258817 5 Ne dzz 13398 13399 Vector 15 Occ=0.000000D+00 E= 4.854274D+00 Symmetry=ag 13400 MO Center= 4.7D-18, 5.8D-26, -1.1D-19, r^2= 5.6D-01 13401 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13402 ----- ------------ --------------- ----- ------------ --------------- 13403 3 2.648297 5 Ne s 10 -1.415684 5 Ne dxx 13404 13 -1.415684 5 Ne dyy 15 -1.415683 5 Ne dzz 13405 1 -0.439807 5 Ne s 2 0.395251 5 Ne s 13406 13407 13408 center of mass 13409 -------------- 13410 x = 0.00000000 y = 0.00000000 z = 0.00000000 13411 13412 moments of inertia (a.u.) 13413 ------------------ 13414 0.000000000000 0.000000000000 0.000000000000 13415 0.000000000000 0.000000000000 0.000000000000 13416 0.000000000000 0.000000000000 0.000000000000 13417 13418 Multipole analysis of the density 13419 --------------------------------- 13420 13421 L x y z total alpha beta nuclear 13422 - - - - ----- ----- ---- ------- 13423 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 13424 13425 1 1 0 0 0.000000 0.000000 0.000000 0.000000 13426 1 0 1 0 0.000000 0.000000 0.000000 0.000000 13427 1 0 0 1 0.000000 0.000000 0.000000 0.000000 13428 13429 2 2 0 0 -3.192246 -1.596123 -1.596123 0.000000 13430 2 1 1 0 0.000000 0.000000 0.000000 0.000000 13431 2 1 0 1 0.000000 0.000000 0.000000 0.000000 13432 2 0 2 0 -3.192241 -1.596120 -1.596120 0.000000 13433 2 0 1 1 0.000000 0.000000 0.000000 0.000000 13434 2 0 0 2 -3.192252 -1.596126 -1.596126 0.000000 13435 13436 NWChem TDDFT Module 13437 ------------------- 13438 13439 13440 General Information 13441 ------------------- 13442 No. of orbitals : 30 13443 Alpha orbitals : 15 13444 Beta orbitals : 15 13445 Alpha frozen cores : 0 13446 Beta frozen cores : 0 13447 Alpha frozen virtuals : 0 13448 Beta frozen virtuals : 0 13449 Spin multiplicity : 1 13450 Number of AO functions : 15 13451 Use of symmetry is : off 13452 Symmetry adaption is : on 13453 Schwarz screening : 0.10D-07 13454 13455 XC Information 13456 -------------- 13457 Adiabatic Connection Method XC Potential 13458 Hartree-Fock (Exact) Exchange 0.20 13459 Slater Exchange Functional 0.80 local 13460 Becke 1988 Exchange Functional 0.72 non-local 13461 VWN V Correlation Functional 1.00 local 13462 Perdew 1991 Correlation Functional 0.81 non-local 13463 13464 TDDFT Information 13465 ----------------- 13466 Calculation type : Tamm-Dancoff TDDFT 13467 Wavefunction type : Restricted singlets & triplets 13468 No. of electrons : 10 13469 Alpha electrons : 5 13470 Beta electrons : 5 13471 No. of roots : 1 13472 Max subspacesize : 4200 13473 Max iterations : 100 13474 Target root : 1 13475 Target symmetry : none 13476 Symmetry restriction : off 13477 Algorithm : Optimal 13478 Davidson threshold : 0.10D-03 13479 13480 Memory Information 13481 ------------------ 13482 Available GA space size is 26214175 doubles 13483 Available MA space size is 26213013 doubles 13484 Length of a trial vector is 50 13485 Algorithm : Incore multiple tensor contraction 13486 Estimated peak GA usage is 632525 doubles 13487 Estimated peak MA usage is 600 doubles 13488 13489 1 smallest eigenvalue differences (eV) 13490-------------------------------------------------------- 13491 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 13492-------------------------------------------------------- 13493 1 1 5 6 b3g -0.568 0.836 38.198 13494-------------------------------------------------------- 13495 13496 Entering Davidson iterations 13497 Restricted singlet excited states 13498 13499 Iter NTrls NConv DeltaV DeltaE Time 13500 ---- ------ ------ --------- --------- --------- 13501 1 1 0 0.14E-01 0.10+100 0.2 13502 2 2 0 0.12E-01 0.24E-03 0.2 13503 3 3 0 0.99E-03 0.25E-02 0.2 13504 4 4 1 0.10E-07 0.30E-07 0.2 13505 ---- ------ ------ --------- --------- --------- 13506 Convergence criterion met 13507 13508 Ground state ag -128.909358849484 a.u. 13509 13510 ---------------------------------------------------------------------------- 13511 Root 1 singlet b3g 1.280674243 a.u. 34.8489 eV 13512 ---------------------------------------------------------------------------- 13513 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 13514 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 13515 Transition Moments YY 0.00000 YZ -0.00107 ZZ 0.00000 13516 Dipole Oscillator Strength 0.00000 13517 13518 Occ. 3 b1u --- Virt. 8 b2u -0.70584 13519 Occ. 5 b2u --- Virt. 6 b1u 0.70837 13520 13521 Target root = 1 13522 Target symmetry = none 13523 Ground state energy = -128.909358849484 13524 Excitation energy = 1.280674242788 13525 Excited state energy = -127.628684606695 13526 13527 13528 1 smallest eigenvalue differences (eV) 13529-------------------------------------------------------- 13530 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 13531-------------------------------------------------------- 13532 1 1 5 6 b3g -0.568 0.836 38.198 13533-------------------------------------------------------- 13534 13535 Entering Davidson iterations 13536 Restricted triplet excited states 13537 13538 Iter NTrls NConv DeltaV DeltaE Time 13539 ---- ------ ------ --------- --------- --------- 13540 1 1 0 0.28E-01 0.10+100 0.2 13541 2 2 0 0.20E-01 0.27E-01 0.2 13542 3 3 0 0.76E-03 0.11E-03 0.2 13543 4 4 1 0.21E-09 0.19E-07 0.2 13544 ---- ------ ------ --------- --------- --------- 13545 Convergence criterion met 13546 13547 Ground state ag -128.909358849484 a.u. 13548 13549 ---------------------------------------------------------------------------- 13550 Root 1 triplet b3g 1.227207827 a.u. 33.3940 eV 13551 ---------------------------------------------------------------------------- 13552 Transition Moments Spin forbidden 13553 Oscillator Strength Spin forbidden 13554 13555 Occ. 3 b1u --- Virt. 8 b2u -0.70697 13556 Occ. 5 b2u --- Virt. 6 b1u -0.70723 13557 13558 Target root = 1 13559 Target symmetry = none 13560 Ground state energy = -128.909358849484 13561 Excitation energy = 1.227207826665 13562 Excited state energy = -127.682151022819 13563 13564 13565 Task times cpu: 2.2s wall: 2.2s 13566 13567 13568 NWChem Input Module 13569 ------------------- 13570 13571 13572 13573 NWChem DFT Module 13574 ----------------- 13575 13576 13577 13578 13579 Summary of "ao basis" -> "ao basis" (cartesian) 13580 ------------------------------------------------------------------------------ 13581 Tag Description Shells Functions and Types 13582 ---------------- ------------------------------ ------ --------------------- 13583 Ne user specified 6 15 3s2p1d 13584 13585 13586 Symmetry analysis of basis 13587 -------------------------- 13588 13589 ag 6 13590 au 0 13591 b1g 1 13592 b1u 2 13593 b2g 1 13594 b2u 2 13595 b3g 1 13596 b3u 2 13597 13598 Caching 1-el integrals 13599 13600 General Information 13601 ------------------- 13602 SCF calculation type: DFT 13603 Wavefunction type: closed shell. 13604 No. of atoms : 5 13605 No. of electrons : 10 13606 Alpha electrons : 5 13607 Beta electrons : 5 13608 Charge : 0 13609 Spin multiplicity: 1 13610 Use of symmetry is: off; symmetry adaption is: on 13611 Maximum number of iterations: 30 13612 AO basis - number of functions: 15 13613 number of shells: 6 13614 Convergence on energy requested: 1.00D-06 13615 Convergence on density requested: 1.00D-05 13616 Convergence on gradient requested: 5.00D-04 13617 13618 XC Information 13619 -------------- 13620 B3LYP Method XC Potential 13621 Hartree-Fock (Exact) Exchange 0.530 13622 Becke 1988 Exchange Functional 0.470 13623 Lee-Yang-Parr Correlation Functional 0.730 13624 13625 Grid Information 13626 ---------------- 13627 Grid used for XC integration: medium 13628 Radial quadrature: Mura-Knowles 13629 Angular quadrature: Lebedev. 13630 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 13631 --- ---------- --------- --------- --------- 13632 bq 0.00 0 0.0 0 13633 Ne 0.50 49 3.0 434 13634 Grid pruning is: on 13635 Number of quadrature shells: 49 13636 Spatial weights used: Erf1 13637 13638 Convergence Information 13639 ----------------------- 13640 Convergence aids based upon iterative change in 13641 total energy or number of iterations. 13642 Levelshifting, if invoked, occurs when the 13643 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 13644 DIIS, if invoked, will attempt to extrapolate 13645 using up to (NFOCK): 10 stored Fock matrices. 13646 13647 Damping( 0%) Levelshifting(0.5) DIIS 13648 --------------- ------------------- --------------- 13649 dE on: start ASAP start 13650 dE off: 2 iters 30 iters 30 iters 13651 13652 13653 Screening Tolerance Information 13654 ------------------------------- 13655 Density screening/tol_rho: 1.00D-10 13656 AO Gaussian exp screening on grid/accAOfunc: 14 13657 CD Gaussian exp screening on grid/accCDfunc: 20 13658 XC Gaussian exp screening on grid/accXCfunc: 20 13659 Schwarz screening/accCoul: 1.00D-08 13660 13661 13662 Superposition of Atomic Density Guess 13663 ------------------------------------- 13664 13665 Sum of atomic energies: -128.50462544 13666 13667 Non-variational initial energy 13668 ------------------------------ 13669 13670 Total energy = -128.504625 13671 1-e energy = -182.542959 13672 2-e energy = 54.038334 13673 HOMO = -0.852608 13674 LUMO = 1.078252 13675 13676 13677 Symmetry analysis of molecular orbitals - initial 13678 ------------------------------------------------- 13679 13680 Numbering of irreducible representations: 13681 13682 1 ag 2 au 3 b1g 4 b1u 5 b2g 13683 6 b2u 7 b3g 8 b3u 13684 13685 Orbital symmetries: 13686 13687 1 ag 2 ag 3 b1u 4 b3u 5 b2u 13688 6 b1u 7 b3u 8 b2u 9 ag 10 ag 13689 11 b2g 12 b3g 13 b1g 14 ag 15 ag 13690 13691 Time after variat. SCF: 41.0 13692 Time prior to 1st pass: 41.0 13693 13694 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 13695 Record size in doubles = 12289 No. of grid_pts per rec = 3070 13696 Max. records in memory = 9 Max. recs in file = ********* 13697 13698 13699 Memory utilization after 1st SCF pass: 13700 Heap Space remaining (MW): 13.00 12995161 13701 Stack Space remaining (MW): 13.11 13106992 13702 13703 convergence iter energy DeltaE RMS-Dens Diis-err time 13704 ---------------- ----- ----------------- --------- --------- --------- ------ 13705 d= 0,ls=0.0,diis 1 -128.8090855420 -1.29D+02 2.69D-03 1.69D-02 41.0 13706 d= 0,ls=0.0,diis 2 -128.8092891635 -2.04D-04 9.73D-04 5.65D-04 41.1 13707 d= 0,ls=0.0,diis 3 -128.8093110506 -2.19D-05 4.02D-04 2.62D-04 41.2 13708 d= 0,ls=0.0,diis 4 -128.8093294671 -1.84D-05 5.33D-06 7.19D-09 41.2 13709 d= 0,ls=0.0,diis 5 -128.8093294679 -7.89D-10 3.70D-07 2.48D-10 41.3 13710 13711 13712 Total DFT energy = -128.809329467871 13713 One electron energy = -182.484005158478 13714 Coulomb energy = 66.032450452735 13715 Exchange-Corr. energy = -12.357774762128 13716 Nuclear repulsion energy = 0.000000000000 13717 13718 Numeric. integr. density = 9.999999377991 13719 13720 Total iterative time = 0.3s 13721 13722 13723 13724 Occupations of the irreducible representations 13725 ---------------------------------------------- 13726 13727 irrep alpha beta 13728 -------- -------- -------- 13729 ag 2.0 2.0 13730 au 0.0 0.0 13731 b1g 0.0 0.0 13732 b1u 1.0 1.0 13733 b2g 0.0 0.0 13734 b2u 1.0 1.0 13735 b3g 0.0 0.0 13736 b3u 1.0 1.0 13737 13738 13739 DFT Final Molecular Orbital Analysis 13740 ------------------------------------ 13741 13742 Vector 1 Occ=2.000000D+00 E=-3.171344D+01 Symmetry=ag 13743 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 13744 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13745 ----- ------------ --------------- ----- ------------ --------------- 13746 1 0.999786 5 Ne s 13747 13748 Vector 2 Occ=2.000000D+00 E=-1.651780D+00 Symmetry=ag 13749 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 13750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13751 ----- ------------ --------------- ----- ------------ --------------- 13752 2 0.573225 5 Ne s 3 0.509417 5 Ne s 13753 1 -0.258596 5 Ne s 13754 13755 Vector 3 Occ=2.000000D+00 E=-6.867994D-01 Symmetry=b1u 13756 MO Center= 6.2D-18, -1.8D-10, -1.5D-17, r^2= 3.5D-01 13757 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13758 ----- ------------ --------------- ----- ------------ --------------- 13759 6 0.805514 5 Ne pz 9 0.328788 5 Ne pz 13760 13761 Vector 4 Occ=2.000000D+00 E=-6.867976D-01 Symmetry=b3u 13762 MO Center= 8.2D-17, -1.7D-10, -5.0D-18, r^2= 3.5D-01 13763 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13764 ----- ------------ --------------- ----- ------------ --------------- 13765 4 0.805516 5 Ne px 7 0.328786 5 Ne px 13766 13767 Vector 5 Occ=2.000000D+00 E=-6.867958D-01 Symmetry=b2u 13768 MO Center= 4.8D-18, 2.9D-10, 9.8D-18, r^2= 3.5D-01 13769 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13770 ----- ------------ --------------- ----- ------------ --------------- 13771 5 0.805517 5 Ne py 8 0.328783 5 Ne py 13772 13773 Vector 6 Occ=0.000000D+00 E= 9.262763D-01 Symmetry=b1u 13774 MO Center= -9.9D-18, -7.2D-10, -1.5D-16, r^2= 1.1D+00 13775 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13776 ----- ------------ --------------- ----- ------------ --------------- 13777 9 1.076378 5 Ne pz 6 -0.786027 5 Ne pz 13778 13779 Vector 7 Occ=0.000000D+00 E= 9.262832D-01 Symmetry=b3u 13780 MO Center= -2.4D-26, -4.7D-29, -4.8D-29, r^2= 1.1D+00 13781 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13782 ----- ------------ --------------- ----- ------------ --------------- 13783 7 1.076379 5 Ne px 4 -0.786025 5 Ne px 13784 13785 Vector 8 Occ=0.000000D+00 E= 9.262901D-01 Symmetry=b2u 13786 MO Center= 1.0D-27, 2.8D-24, 1.8D-21, r^2= 1.1D+00 13787 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13788 ----- ------------ --------------- ----- ------------ --------------- 13789 8 1.076379 5 Ne py 5 -0.786023 5 Ne py 13790 13791 Vector 9 Occ=0.000000D+00 E= 1.191774D+00 Symmetry=ag 13792 MO Center= -6.4D-17, -1.6D-09, 1.1D-16, r^2= 9.3D-01 13793 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13794 ----- ------------ --------------- ----- ------------ --------------- 13795 3 2.652509 5 Ne s 2 -1.471929 5 Ne s 13796 10 -0.561626 5 Ne dxx 13 -0.561628 5 Ne dyy 13797 15 -0.561625 5 Ne dzz 13798 13799 Vector 10 Occ=0.000000D+00 E= 2.820240D+00 Symmetry=ag 13800 MO Center= -2.2D-18, 8.4D-11, 5.9D-17, r^2= 4.1D-01 13801 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13802 ----- ------------ --------------- ----- ------------ --------------- 13803 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 13804 13 -0.258819 5 Ne dyy 13805 13806 Vector 11 Occ=0.000000D+00 E= 2.820240D+00 Symmetry=b2g 13807 MO Center= 3.6D-18, 1.8D-27, 5.0D-18, r^2= 4.1D-01 13808 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13809 ----- ------------ --------------- ----- ------------ --------------- 13810 12 1.732051 5 Ne dxz 13811 13812 Vector 12 Occ=0.000000D+00 E= 2.820242D+00 Symmetry=b3g 13813 MO Center= 1.3D-19, 9.0D-10, -9.7D-18, r^2= 4.1D-01 13814 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13815 ----- ------------ --------------- ----- ------------ --------------- 13816 14 1.732051 5 Ne dyz 13817 13818 Vector 13 Occ=0.000000D+00 E= 2.820244D+00 Symmetry=b1g 13819 MO Center= -4.1D-18, 1.7D-10, -9.0D-21, r^2= 4.1D-01 13820 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13821 ----- ------------ --------------- ----- ------------ --------------- 13822 11 1.732051 5 Ne dxy 13823 13824 Vector 14 Occ=0.000000D+00 E= 2.820244D+00 Symmetry=ag 13825 MO Center= -1.6D-17, 1.2D-09, -8.1D-19, r^2= 4.1D-01 13826 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13827 ----- ------------ --------------- ----- ------------ --------------- 13828 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx 13829 15 -0.258819 5 Ne dzz 13830 13831 Vector 15 Occ=0.000000D+00 E= 5.051740D+00 Symmetry=ag 13832 MO Center= 1.7D-19, 2.0D-11, -3.7D-18, r^2= 5.5D-01 13833 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 13834 ----- ------------ --------------- ----- ------------ --------------- 13835 3 2.623037 5 Ne s 10 -1.410362 5 Ne dxx 13836 13 -1.410362 5 Ne dyy 15 -1.410361 5 Ne dzz 13837 1 -0.438939 5 Ne s 2 0.409438 5 Ne s 13838 13839 13840 center of mass 13841 -------------- 13842 x = 0.00000000 y = 0.00000000 z = 0.00000000 13843 13844 moments of inertia (a.u.) 13845 ------------------ 13846 0.000000000000 0.000000000000 0.000000000000 13847 0.000000000000 0.000000000000 0.000000000000 13848 0.000000000000 0.000000000000 0.000000000000 13849 13850 Multipole analysis of the density 13851 --------------------------------- 13852 13853 L x y z total alpha beta nuclear 13854 - - - - ----- ----- ---- ------- 13855 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 13856 13857 1 1 0 0 0.000000 0.000000 0.000000 0.000000 13858 1 0 1 0 0.000000 0.000000 0.000000 0.000000 13859 1 0 0 1 0.000000 0.000000 0.000000 0.000000 13860 13861 2 2 0 0 -3.187334 -1.593667 -1.593667 0.000000 13862 2 1 1 0 0.000000 0.000000 0.000000 0.000000 13863 2 1 0 1 0.000000 0.000000 0.000000 0.000000 13864 2 0 2 0 -3.187328 -1.593664 -1.593664 0.000000 13865 2 0 1 1 0.000000 0.000000 0.000000 0.000000 13866 2 0 0 2 -3.187339 -1.593670 -1.593670 0.000000 13867 13868 NWChem TDDFT Module 13869 ------------------- 13870 13871 13872 General Information 13873 ------------------- 13874 No. of orbitals : 30 13875 Alpha orbitals : 15 13876 Beta orbitals : 15 13877 Alpha frozen cores : 0 13878 Beta frozen cores : 0 13879 Alpha frozen virtuals : 0 13880 Beta frozen virtuals : 0 13881 Spin multiplicity : 1 13882 Number of AO functions : 15 13883 Use of symmetry is : off 13884 Symmetry adaption is : on 13885 Schwarz screening : 0.10D-07 13886 13887 XC Information 13888 -------------- 13889 B3LYP Method XC Potential 13890 Hartree-Fock (Exact) Exchange 0.53 13891 Becke 1988 Exchange Functional 0.47 13892 Lee-Yang-Parr Correlation Functional 0.73 13893 13894 TDDFT Information 13895 ----------------- 13896 Calculation type : Tamm-Dancoff TDDFT 13897 Wavefunction type : Restricted singlets & triplets 13898 No. of electrons : 10 13899 Alpha electrons : 5 13900 Beta electrons : 5 13901 No. of roots : 1 13902 Max subspacesize : 4200 13903 Max iterations : 100 13904 Target root : 1 13905 Target symmetry : none 13906 Symmetry restriction : off 13907 Algorithm : Optimal 13908 Davidson threshold : 0.10D-03 13909 13910 Memory Information 13911 ------------------ 13912 Available GA space size is 26214175 doubles 13913 Available MA space size is 26213013 doubles 13914 Length of a trial vector is 50 13915 Algorithm : Incore multiple tensor contraction 13916 Estimated peak GA usage is 632525 doubles 13917 Estimated peak MA usage is 600 doubles 13918 13919 1 smallest eigenvalue differences (eV) 13920-------------------------------------------------------- 13921 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 13922-------------------------------------------------------- 13923 1 1 5 6 b3g -0.687 0.926 43.894 13924-------------------------------------------------------- 13925 13926 Entering Davidson iterations 13927 Restricted singlet excited states 13928 13929 Iter NTrls NConv DeltaV DeltaE Time 13930 ---- ------ ------ --------- --------- --------- 13931 1 1 0 0.14E-01 0.10+100 0.1 13932 2 2 0 0.34E-01 0.72E-03 0.1 13933 3 3 0 0.32E-02 0.57E-02 0.1 13934 4 4 1 0.37E-08 0.32E-06 0.1 13935 ---- ------ ------ --------- --------- --------- 13936 Convergence criterion met 13937 13938 Ground state ag -128.809329467871 a.u. 13939 13940 ---------------------------------------------------------------------------- 13941 Root 1 singlet b3g 1.286931753 a.u. 35.0192 eV 13942 ---------------------------------------------------------------------------- 13943 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 13944 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 13945 Transition Moments YY 0.00000 YZ 0.00044 ZZ 0.00000 13946 Dipole Oscillator Strength 0.00000 13947 13948 Occ. 3 b1u --- Virt. 8 b2u 0.70659 13949 Occ. 5 b2u --- Virt. 6 b1u -0.70763 13950 13951 Target root = 1 13952 Target symmetry = none 13953 Ground state energy = -128.809329467871 13954 Excitation energy = 1.286931753378 13955 Excited state energy = -127.522397714492 13956 13957 13958 1 smallest eigenvalue differences (eV) 13959-------------------------------------------------------- 13960 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 13961-------------------------------------------------------- 13962 1 1 5 6 b3g -0.687 0.926 43.894 13963-------------------------------------------------------- 13964 13965 Entering Davidson iterations 13966 Restricted triplet excited states 13967 13968 Iter NTrls NConv DeltaV DeltaE Time 13969 ---- ------ ------ --------- --------- --------- 13970 1 1 0 0.27E-01 0.10+100 0.1 13971 2 2 0 0.75E-01 0.24E-01 0.1 13972 3 3 0 0.67E-02 0.15E-02 0.1 13973 4 4 1 0.65E-09 0.14E-05 0.1 13974 ---- ------ ------ --------- --------- --------- 13975 Convergence criterion met 13976 13977 Ground state ag -128.809329467871 a.u. 13978 13979 ---------------------------------------------------------------------------- 13980 Root 1 triplet b3g 1.236459201 a.u. 33.6458 eV 13981 ---------------------------------------------------------------------------- 13982 Transition Moments Spin forbidden 13983 Oscillator Strength Spin forbidden 13984 13985 Occ. 3 b1u --- Virt. 8 b2u -0.70696 13986 Occ. 5 b2u --- Virt. 6 b1u -0.70723 13987 13988 Target root = 1 13989 Target symmetry = none 13990 Ground state energy = -128.809329467871 13991 Excitation energy = 1.236459200568 13992 Excited state energy = -127.572870267302 13993 13994 13995 Task times cpu: 1.5s wall: 1.5s 13996 13997 13998 NWChem Input Module 13999 ------------------- 14000 14001 14002 14003 NWChem DFT Module 14004 ----------------- 14005 14006 14007 14008 14009 Summary of "ao basis" -> "ao basis" (cartesian) 14010 ------------------------------------------------------------------------------ 14011 Tag Description Shells Functions and Types 14012 ---------------- ------------------------------ ------ --------------------- 14013 Ne user specified 6 15 3s2p1d 14014 14015 14016 Symmetry analysis of basis 14017 -------------------------- 14018 14019 ag 6 14020 au 0 14021 b1g 1 14022 b1u 2 14023 b2g 1 14024 b2u 2 14025 b3g 1 14026 b3u 2 14027 14028 Caching 1-el integrals 14029 14030 General Information 14031 ------------------- 14032 SCF calculation type: DFT 14033 Wavefunction type: closed shell. 14034 No. of atoms : 5 14035 No. of electrons : 10 14036 Alpha electrons : 5 14037 Beta electrons : 5 14038 Charge : 0 14039 Spin multiplicity: 1 14040 Use of symmetry is: off; symmetry adaption is: on 14041 Maximum number of iterations: 30 14042 AO basis - number of functions: 15 14043 number of shells: 6 14044 Convergence on energy requested: 1.00D-06 14045 Convergence on density requested: 1.00D-05 14046 Convergence on gradient requested: 5.00D-04 14047 14048 XC Information 14049 -------------- 14050 B3LYP Method XC Potential 14051 Hartree-Fock (Exact) Exchange 0.200 14052 Slater Exchange Functional 0.800 local 14053 Becke 1988 Exchange Functional 0.720 non-local 14054 Lee-Yang-Parr Correlation Functional 0.810 14055 VWN I RPA Correlation Functional 0.190 local 14056 14057 Grid Information 14058 ---------------- 14059 Grid used for XC integration: medium 14060 Radial quadrature: Mura-Knowles 14061 Angular quadrature: Lebedev. 14062 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 14063 --- ---------- --------- --------- --------- 14064 bq 0.00 0 0.0 0 14065 Ne 0.50 49 3.0 434 14066 Grid pruning is: on 14067 Number of quadrature shells: 49 14068 Spatial weights used: Erf1 14069 14070 Convergence Information 14071 ----------------------- 14072 Convergence aids based upon iterative change in 14073 total energy or number of iterations. 14074 Levelshifting, if invoked, occurs when the 14075 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 14076 DIIS, if invoked, will attempt to extrapolate 14077 using up to (NFOCK): 10 stored Fock matrices. 14078 14079 Damping( 0%) Levelshifting(0.5) DIIS 14080 --------------- ------------------- --------------- 14081 dE on: start ASAP start 14082 dE off: 2 iters 30 iters 30 iters 14083 14084 14085 Screening Tolerance Information 14086 ------------------------------- 14087 Density screening/tol_rho: 1.00D-10 14088 AO Gaussian exp screening on grid/accAOfunc: 14 14089 CD Gaussian exp screening on grid/accCDfunc: 20 14090 XC Gaussian exp screening on grid/accXCfunc: 20 14091 Schwarz screening/accCoul: 1.00D-08 14092 14093 14094 Superposition of Atomic Density Guess 14095 ------------------------------------- 14096 14097 Sum of atomic energies: -128.50462544 14098 14099 Non-variational initial energy 14100 ------------------------------ 14101 14102 Total energy = -128.504625 14103 1-e energy = -182.542959 14104 2-e energy = 54.038334 14105 HOMO = -0.852608 14106 LUMO = 1.078252 14107 14108 14109 Symmetry analysis of molecular orbitals - initial 14110 ------------------------------------------------- 14111 14112 Numbering of irreducible representations: 14113 14114 1 ag 2 au 3 b1g 4 b1u 5 b2g 14115 6 b2u 7 b3g 8 b3u 14116 14117 Orbital symmetries: 14118 14119 1 ag 2 ag 3 b1u 4 b3u 5 b2u 14120 6 b1u 7 b3u 8 b2u 9 ag 10 ag 14121 11 b2g 12 b3g 13 b1g 14 ag 15 ag 14122 14123 Time after variat. SCF: 42.5 14124 Time prior to 1st pass: 42.5 14125 14126 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 14127 Record size in doubles = 12289 No. of grid_pts per rec = 3070 14128 Max. records in memory = 9 Max. recs in file = ********* 14129 14130 14131 Memory utilization after 1st SCF pass: 14132 Heap Space remaining (MW): 13.00 12995161 14133 Stack Space remaining (MW): 13.11 13106992 14134 14135 convergence iter energy DeltaE RMS-Dens Diis-err time 14136 ---------------- ----- ----------------- --------- --------- --------- ------ 14137 d= 0,ls=0.0,diis 1 -128.9476256004 -1.29D+02 5.67D-03 5.90D-02 42.6 14138 d= 0,ls=0.0,diis 2 -128.9482231888 -5.98D-04 2.86D-03 3.94D-03 42.6 14139 d= 0,ls=0.0,diis 3 -128.9483025765 -7.94D-05 1.32D-03 2.81D-03 42.7 14140 d= 0,ls=0.0,diis 4 -128.9485032546 -2.01D-04 2.76D-06 2.26D-09 42.8 14141 d= 0,ls=0.0,diis 5 -128.9485032549 -2.48D-10 2.42D-07 9.96D-11 42.9 14142 14143 14144 Total DFT energy = -128.948503254857 14145 One electron energy = -182.419111088566 14146 Coulomb energy = 65.955772546355 14147 Exchange-Corr. energy = -12.485164712645 14148 Nuclear repulsion energy = 0.000000000000 14149 14150 Numeric. integr. density = 9.999999373270 14151 14152 Total iterative time = 0.4s 14153 14154 14155 14156 Occupations of the irreducible representations 14157 ---------------------------------------------- 14158 14159 irrep alpha beta 14160 -------- -------- -------- 14161 ag 2.0 2.0 14162 au 0.0 0.0 14163 b1g 0.0 0.0 14164 b1u 1.0 1.0 14165 b2g 0.0 0.0 14166 b2u 1.0 1.0 14167 b3g 0.0 0.0 14168 b3u 1.0 1.0 14169 14170 14171 DFT Final Molecular Orbital Analysis 14172 ------------------------------------ 14173 14174 Vector 1 Occ=2.000000D+00 E=-3.097122D+01 Symmetry=ag 14175 MO Center= -2.3D-20, 1.8D-12, -1.5D-19, r^2= 9.5D-03 14176 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14177 ----- ------------ --------------- ----- ------------ --------------- 14178 1 0.999269 5 Ne s 14179 14180 Vector 2 Occ=2.000000D+00 E=-1.453453D+00 Symmetry=ag 14181 MO Center= -8.3D-37, -1.5D-27, 2.1D-34, r^2= 2.7D-01 14182 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14183 ----- ------------ --------------- ----- ------------ --------------- 14184 2 0.568431 5 Ne s 3 0.521966 5 Ne s 14185 1 -0.259487 5 Ne s 14186 14187 Vector 3 Occ=2.000000D+00 E=-5.690474D-01 Symmetry=b1u 14188 MO Center= -1.2D-17, -2.8D-10, 4.9D-17, r^2= 3.5D-01 14189 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14190 ----- ------------ --------------- ----- ------------ --------------- 14191 6 0.804598 5 Ne pz 9 0.330041 5 Ne pz 14192 14193 Vector 4 Occ=2.000000D+00 E=-5.690453D-01 Symmetry=b3u 14194 MO Center= -1.6D-17, -3.1D-10, 2.5D-18, r^2= 3.5D-01 14195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14196 ----- ------------ --------------- ----- ------------ --------------- 14197 4 0.804600 5 Ne px 7 0.330039 5 Ne px 14198 14199 Vector 5 Occ=2.000000D+00 E=-5.690432D-01 Symmetry=b2u 14200 MO Center= 4.2D-21, -8.7D-13, -4.8D-21, r^2= 3.5D-01 14201 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14202 ----- ------------ --------------- ----- ------------ --------------- 14203 5 0.804602 5 Ne py 8 0.330037 5 Ne py 14204 14205 Vector 6 Occ=0.000000D+00 E= 8.223102D-01 Symmetry=b1u 14206 MO Center= 2.3D-33, 5.1D-26, 6.1D-20, r^2= 1.1D+00 14207 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14208 ----- ------------ --------------- ----- ------------ --------------- 14209 9 1.075994 5 Ne pz 6 -0.786964 5 Ne pz 14210 14211 Vector 7 Occ=0.000000D+00 E= 8.223173D-01 Symmetry=b3u 14212 MO Center= -2.3D-16, -1.3D-09, -4.5D-18, r^2= 1.1D+00 14213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14214 ----- ------------ --------------- ----- ------------ --------------- 14215 7 1.075995 5 Ne px 4 -0.786962 5 Ne px 14216 14217 Vector 8 Occ=0.000000D+00 E= 8.223244D-01 Symmetry=b2u 14218 MO Center= -7.4D-21, -9.7D-13, 2.7D-27, r^2= 1.1D+00 14219 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14220 ----- ------------ --------------- ----- ------------ --------------- 14221 8 1.075996 5 Ne py 5 -0.786961 5 Ne py 14222 14223 Vector 9 Occ=0.000000D+00 E= 1.092067D+00 Symmetry=ag 14224 MO Center= 2.5D-16, -3.3D-27, -5.2D-17, r^2= 9.3D-01 14225 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14226 ----- ------------ --------------- ----- ------------ --------------- 14227 3 2.629132 5 Ne s 2 -1.477262 5 Ne s 14228 10 -0.550091 5 Ne dxx 13 -0.550092 5 Ne dyy 14229 15 -0.550089 5 Ne dzz 14230 14231 Vector 10 Occ=0.000000D+00 E= 2.675867D+00 Symmetry=ag 14232 MO Center= -3.1D-18, -3.4D-30, 2.1D-18, r^2= 4.1D-01 14233 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14234 ----- ------------ --------------- ----- ------------ --------------- 14235 15 0.965928 5 Ne dzz 10 -0.707104 5 Ne dxx 14236 13 -0.258821 5 Ne dyy 14237 14238 Vector 11 Occ=0.000000D+00 E= 2.675867D+00 Symmetry=b2g 14239 MO Center= 1.2D-17, 1.4D-27, 2.0D-18, r^2= 4.1D-01 14240 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14241 ----- ------------ --------------- ----- ------------ --------------- 14242 12 1.732051 5 Ne dxz 14243 14244 Vector 12 Occ=0.000000D+00 E= 2.675869D+00 Symmetry=b3g 14245 MO Center= -3.4D-20, 2.8D-10, -5.0D-28, r^2= 4.1D-01 14246 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14247 ----- ------------ --------------- ----- ------------ --------------- 14248 14 1.732051 5 Ne dyz 14249 14250 Vector 13 Occ=0.000000D+00 E= 2.675871D+00 Symmetry=b1g 14251 MO Center= 6.3D-26, 1.6D-09, -5.3D-21, r^2= 4.1D-01 14252 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14253 ----- ------------ --------------- ----- ------------ --------------- 14254 11 1.732051 5 Ne dxy 14255 14256 Vector 14 Occ=0.000000D+00 E= 2.675871D+00 Symmetry=ag 14257 MO Center= -6.6D-18, 4.1D-29, 1.6D-18, r^2= 4.1D-01 14258 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14259 ----- ------------ --------------- ----- ------------ --------------- 14260 13 0.965924 5 Ne dyy 10 -0.707110 5 Ne dxx 14261 15 -0.258818 5 Ne dzz 14262 14263 Vector 15 Occ=0.000000D+00 E= 4.849191D+00 Symmetry=ag 14264 MO Center= 1.2D-17, 7.4D-28, 4.1D-20, r^2= 5.6D-01 14265 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14266 ----- ------------ --------------- ----- ------------ --------------- 14267 3 2.644025 5 Ne s 10 -1.414915 5 Ne dxx 14268 13 -1.414915 5 Ne dyy 15 -1.414914 5 Ne dzz 14269 1 -0.439562 5 Ne s 2 0.396703 5 Ne s 14270 14271 14272 center of mass 14273 -------------- 14274 x = 0.00000000 y = 0.00000000 z = 0.00000000 14275 14276 moments of inertia (a.u.) 14277 ------------------ 14278 0.000000000000 0.000000000000 0.000000000000 14279 0.000000000000 0.000000000000 0.000000000000 14280 0.000000000000 0.000000000000 0.000000000000 14281 14282 Multipole analysis of the density 14283 --------------------------------- 14284 14285 L x y z total alpha beta nuclear 14286 - - - - ----- ----- ---- ------- 14287 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 14288 14289 1 1 0 0 0.000000 0.000000 0.000000 0.000000 14290 1 0 1 0 0.000000 0.000000 0.000000 0.000000 14291 1 0 0 1 0.000000 0.000000 0.000000 0.000000 14292 14293 2 2 0 0 -3.198590 -1.599295 -1.599295 0.000000 14294 2 1 1 0 0.000000 0.000000 0.000000 0.000000 14295 2 1 0 1 0.000000 0.000000 0.000000 0.000000 14296 2 0 2 0 -3.198584 -1.599292 -1.599292 0.000000 14297 2 0 1 1 0.000000 0.000000 0.000000 0.000000 14298 2 0 0 2 -3.198596 -1.599298 -1.599298 0.000000 14299 14300 NWChem TDDFT Module 14301 ------------------- 14302 14303 14304 General Information 14305 ------------------- 14306 No. of orbitals : 30 14307 Alpha orbitals : 15 14308 Beta orbitals : 15 14309 Alpha frozen cores : 0 14310 Beta frozen cores : 0 14311 Alpha frozen virtuals : 0 14312 Beta frozen virtuals : 0 14313 Spin multiplicity : 1 14314 Number of AO functions : 15 14315 Use of symmetry is : off 14316 Symmetry adaption is : on 14317 Schwarz screening : 0.10D-07 14318 14319 XC Information 14320 -------------- 14321 B3LYP Method XC Potential 14322 Hartree-Fock (Exact) Exchange 0.20 14323 Slater Exchange Functional 0.80 local 14324 Becke 1988 Exchange Functional 0.72 non-local 14325 Lee-Yang-Parr Correlation Functional 0.81 14326 VWN I RPA Correlation Functional 0.19 local 14327 14328 TDDFT Information 14329 ----------------- 14330 Calculation type : Tamm-Dancoff TDDFT 14331 Wavefunction type : Restricted singlets & triplets 14332 No. of electrons : 10 14333 Alpha electrons : 5 14334 Beta electrons : 5 14335 No. of roots : 1 14336 Max subspacesize : 4200 14337 Max iterations : 100 14338 Target root : 1 14339 Target symmetry : none 14340 Symmetry restriction : off 14341 Algorithm : Optimal 14342 Davidson threshold : 0.10D-03 14343 14344 Memory Information 14345 ------------------ 14346 Available GA space size is 26214175 doubles 14347 Available MA space size is 26213013 doubles 14348 Length of a trial vector is 50 14349 Algorithm : Incore multiple tensor contraction 14350 Estimated peak GA usage is 632525 doubles 14351 Estimated peak MA usage is 600 doubles 14352 14353 1 smallest eigenvalue differences (eV) 14354-------------------------------------------------------- 14355 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 14356-------------------------------------------------------- 14357 1 1 5 6 b3g -0.569 0.822 37.861 14358-------------------------------------------------------- 14359 14360 Entering Davidson iterations 14361 Restricted singlet excited states 14362 14363 Iter NTrls NConv DeltaV DeltaE Time 14364 ---- ------ ------ --------- --------- --------- 14365 1 1 0 0.14E-01 0.10+100 0.2 14366 2 2 0 0.49E-01 0.15E-02 0.2 14367 3 3 0 0.37E-03 0.40E-02 0.2 14368 4 4 1 0.22E-07 0.43E-08 0.2 14369 ---- ------ ------ --------- --------- --------- 14370 Convergence criterion met 14371 14372 Ground state ag -128.948503254857 a.u. 14373 14374 ---------------------------------------------------------------------------- 14375 Root 1 singlet b3g 1.268236905 a.u. 34.5105 eV 14376 ---------------------------------------------------------------------------- 14377 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 14378 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 14379 Transition Moments YY 0.00000 YZ 0.00051 ZZ 0.00000 14380 Dipole Oscillator Strength 0.00000 14381 14382 Occ. 3 b1u --- Virt. 8 b2u 0.70650 14383 Occ. 5 b2u --- Virt. 6 b1u -0.70771 14384 14385 Target root = 1 14386 Target symmetry = none 14387 Ground state energy = -128.948503254857 14388 Excitation energy = 1.268236904704 14389 Excited state energy = -127.680266350152 14390 14391 14392 1 smallest eigenvalue differences (eV) 14393-------------------------------------------------------- 14394 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 14395-------------------------------------------------------- 14396 1 1 5 6 b3g -0.569 0.822 37.861 14397-------------------------------------------------------- 14398 14399 Entering Davidson iterations 14400 Restricted triplet excited states 14401 14402 Iter NTrls NConv DeltaV DeltaE Time 14403 ---- ------ ------ --------- --------- --------- 14404 1 1 0 0.26E-01 0.10+100 0.2 14405 2 2 0 0.23E-01 0.25E-01 0.2 14406 3 3 0 0.83E-03 0.16E-03 0.2 14407 4 4 1 0.31E-09 0.22E-07 0.2 14408 ---- ------ ------ --------- --------- --------- 14409 Convergence criterion met 14410 14411 Ground state ag -128.948503254857 a.u. 14412 14413 ---------------------------------------------------------------------------- 14414 Root 1 triplet b3g 1.218742318 a.u. 33.1637 eV 14415 ---------------------------------------------------------------------------- 14416 Transition Moments Spin forbidden 14417 Oscillator Strength Spin forbidden 14418 14419 Occ. 3 b1u --- Virt. 8 b2u -0.70696 14420 Occ. 5 b2u --- Virt. 6 b1u -0.70724 14421 14422 Target root = 1 14423 Target symmetry = none 14424 Ground state energy = -128.948503254857 14425 Excitation energy = 1.218742317681 14426 Excited state energy = -127.729760937176 14427 14428 14429 Task times cpu: 1.7s wall: 1.7s 14430 14431 14432 NWChem Input Module 14433 ------------------- 14434 14435 14436 14437 NWChem DFT Module 14438 ----------------- 14439 14440 14441 14442 14443 Summary of "ao basis" -> "ao basis" (cartesian) 14444 ------------------------------------------------------------------------------ 14445 Tag Description Shells Functions and Types 14446 ---------------- ------------------------------ ------ --------------------- 14447 Ne user specified 6 15 3s2p1d 14448 14449 14450 Symmetry analysis of basis 14451 -------------------------- 14452 14453 ag 6 14454 au 0 14455 b1g 1 14456 b1u 2 14457 b2g 1 14458 b2u 2 14459 b3g 1 14460 b3u 2 14461 14462 Caching 1-el integrals 14463 14464 General Information 14465 ------------------- 14466 SCF calculation type: DFT 14467 Wavefunction type: closed shell. 14468 No. of atoms : 5 14469 No. of electrons : 10 14470 Alpha electrons : 5 14471 Beta electrons : 5 14472 Charge : 0 14473 Spin multiplicity: 1 14474 Use of symmetry is: off; symmetry adaption is: on 14475 Maximum number of iterations: 30 14476 AO basis - number of functions: 15 14477 number of shells: 6 14478 Convergence on energy requested: 1.00D-06 14479 Convergence on density requested: 1.00D-05 14480 Convergence on gradient requested: 5.00D-04 14481 14482 XC Information 14483 -------------- 14484 B3P86 Method XC Functional 14485 Hartree-Fock (Exact) Exchange 0.200 14486 Slater Exchange Functional 0.800 local 14487 Becke 1988 Exchange Functional 0.720 non-local 14488 Perdew 1986 Correlation Functional 0.810 non-local 14489 VWN I RPA Correlation Functional 1.000 local 14490 14491 Grid Information 14492 ---------------- 14493 Grid used for XC integration: medium 14494 Radial quadrature: Mura-Knowles 14495 Angular quadrature: Lebedev. 14496 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 14497 --- ---------- --------- --------- --------- 14498 bq 0.00 0 0.0 0 14499 Ne 0.50 49 3.0 434 14500 Grid pruning is: on 14501 Number of quadrature shells: 49 14502 Spatial weights used: Erf1 14503 14504 Convergence Information 14505 ----------------------- 14506 Convergence aids based upon iterative change in 14507 total energy or number of iterations. 14508 Levelshifting, if invoked, occurs when the 14509 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 14510 DIIS, if invoked, will attempt to extrapolate 14511 using up to (NFOCK): 10 stored Fock matrices. 14512 14513 Damping( 0%) Levelshifting(0.5) DIIS 14514 --------------- ------------------- --------------- 14515 dE on: start ASAP start 14516 dE off: 2 iters 30 iters 30 iters 14517 14518 14519 Screening Tolerance Information 14520 ------------------------------- 14521 Density screening/tol_rho: 1.00D-10 14522 AO Gaussian exp screening on grid/accAOfunc: 14 14523 CD Gaussian exp screening on grid/accCDfunc: 20 14524 XC Gaussian exp screening on grid/accXCfunc: 20 14525 Schwarz screening/accCoul: 1.00D-08 14526 14527 14528 Superposition of Atomic Density Guess 14529 ------------------------------------- 14530 14531 Sum of atomic energies: -128.50462544 14532 14533 Non-variational initial energy 14534 ------------------------------ 14535 14536 Total energy = -128.504625 14537 1-e energy = -182.542959 14538 2-e energy = 54.038334 14539 HOMO = -0.852608 14540 LUMO = 1.078252 14541 14542 14543 Symmetry analysis of molecular orbitals - initial 14544 ------------------------------------------------- 14545 14546 Numbering of irreducible representations: 14547 14548 1 ag 2 au 3 b1g 4 b1u 5 b2g 14549 6 b2u 7 b3g 8 b3u 14550 14551 Orbital symmetries: 14552 14553 1 ag 2 ag 3 b1u 4 b3u 5 b2u 14554 6 b1u 7 b3u 8 b2u 9 ag 10 ag 14555 11 b2g 12 b3g 13 b1g 14 ag 15 ag 14556 14557 Time after variat. SCF: 44.2 14558 Time prior to 1st pass: 44.2 14559 14560 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 14561 Record size in doubles = 12289 No. of grid_pts per rec = 3070 14562 Max. records in memory = 9 Max. recs in file = ********* 14563 14564 14565 Memory utilization after 1st SCF pass: 14566 Heap Space remaining (MW): 13.00 12995161 14567 Stack Space remaining (MW): 13.11 13106992 14568 14569 convergence iter energy DeltaE RMS-Dens Diis-err time 14570 ---------------- ----- ----------------- --------- --------- --------- ------ 14571 d= 0,ls=0.0,diis 1 -129.1178593423 -1.29D+02 4.77D-03 5.16D-02 44.3 14572 d= 0,ls=0.0,diis 2 -129.1183627958 -5.03D-04 2.41D-03 2.80D-03 44.4 14573 d= 0,ls=0.0,diis 3 -129.1184217938 -5.90D-05 1.11D-03 1.97D-03 44.4 14574 d= 0,ls=0.0,diis 4 -129.1185628374 -1.41D-04 2.82D-06 1.84D-09 44.5 14575 d= 0,ls=0.0,diis 5 -129.1185628376 -1.84D-10 1.91D-07 6.43D-11 44.6 14576 14577 14578 Total DFT energy = -129.118562837576 14579 One electron energy = -182.435641114367 14580 Coulomb energy = 65.974768714488 14581 Exchange-Corr. energy = -12.657690437696 14582 Nuclear repulsion energy = 0.000000000000 14583 14584 Numeric. integr. density = 9.999999375300 14585 14586 Total iterative time = 0.4s 14587 14588 14589 14590 Occupations of the irreducible representations 14591 ---------------------------------------------- 14592 14593 irrep alpha beta 14594 -------- -------- -------- 14595 ag 2.0 2.0 14596 au 0.0 0.0 14597 b1g 0.0 0.0 14598 b1u 1.0 1.0 14599 b2g 0.0 0.0 14600 b2u 1.0 1.0 14601 b3g 0.0 0.0 14602 b3u 1.0 1.0 14603 14604 14605 DFT Final Molecular Orbital Analysis 14606 ------------------------------------ 14607 14608 Vector 1 Occ=2.000000D+00 E=-3.097712D+01 Symmetry=ag 14609 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 14610 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14611 ----- ------------ --------------- ----- ------------ --------------- 14612 1 0.999341 5 Ne s 14613 14614 Vector 2 Occ=2.000000D+00 E=-1.478825D+00 Symmetry=ag 14615 MO Center= -1.3D-17, 2.7D-09, 1.2D-17, r^2= 2.7D-01 14616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14617 ----- ------------ --------------- ----- ------------ --------------- 14618 2 0.568973 5 Ne s 3 0.518105 5 Ne s 14619 1 -0.259042 5 Ne s 14620 14621 Vector 3 Occ=2.000000D+00 E=-5.898843D-01 Symmetry=b1u 14622 MO Center= -3.4D-18, -3.5D-10, -6.0D-17, r^2= 3.5D-01 14623 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14624 ----- ------------ --------------- ----- ------------ --------------- 14625 6 0.804994 5 Ne pz 9 0.329500 5 Ne pz 14626 14627 Vector 4 Occ=2.000000D+00 E=-5.898822D-01 Symmetry=b3u 14628 MO Center= 3.2D-17, -3.5D-10, 8.1D-18, r^2= 3.5D-01 14629 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14630 ----- ------------ --------------- ----- ------------ --------------- 14631 4 0.804996 5 Ne px 7 0.329498 5 Ne px 14632 14633 Vector 5 Occ=2.000000D+00 E=-5.898801D-01 Symmetry=b2u 14634 MO Center= -8.1D-20, -2.8D-09, 2.6D-20, r^2= 3.5D-01 14635 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14636 ----- ------------ --------------- ----- ------------ --------------- 14637 5 0.804997 5 Ne py 8 0.329495 5 Ne py 14638 14639 Vector 6 Occ=0.000000D+00 E= 8.130864D-01 Symmetry=b1u 14640 MO Center= 4.5D-33, -1.6D-26, -6.3D-18, r^2= 1.1D+00 14641 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14642 ----- ------------ --------------- ----- ------------ --------------- 14643 9 1.076160 5 Ne pz 6 -0.786559 5 Ne pz 14644 14645 Vector 7 Occ=0.000000D+00 E= 8.130935D-01 Symmetry=b3u 14646 MO Center= -1.0D-16, -1.8D-09, 2.6D-17, r^2= 1.1D+00 14647 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14648 ----- ------------ --------------- ----- ------------ --------------- 14649 7 1.076161 5 Ne px 4 -0.786558 5 Ne px 14650 14651 Vector 8 Occ=0.000000D+00 E= 8.131007D-01 Symmetry=b2u 14652 MO Center= -1.5D-20, 1.2D-10, 1.7D-26, r^2= 1.1D+00 14653 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14654 ----- ------------ --------------- ----- ------------ --------------- 14655 8 1.076162 5 Ne py 5 -0.786556 5 Ne py 14656 14657 Vector 9 Occ=0.000000D+00 E= 1.075213D+00 Symmetry=ag 14658 MO Center= 8.2D-17, -8.9D-25, 6.1D-17, r^2= 9.3D-01 14659 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14660 ----- ------------ --------------- ----- ------------ --------------- 14661 3 2.626074 5 Ne s 2 -1.477426 5 Ne s 14662 10 -0.548286 5 Ne dxx 13 -0.548288 5 Ne dyy 14663 15 -0.548285 5 Ne dzz 14664 14665 Vector 10 Occ=0.000000D+00 E= 2.647964D+00 Symmetry=ag 14666 MO Center= 1.8D-18, -1.9D-26, -6.0D-18, r^2= 4.1D-01 14667 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14668 ----- ------------ --------------- ----- ------------ --------------- 14669 15 0.965928 5 Ne dzz 10 -0.707103 5 Ne dxx 14670 13 -0.258822 5 Ne dyy 14671 14672 Vector 11 Occ=0.000000D+00 E= 2.647964D+00 Symmetry=b2g 14673 MO Center= 3.5D-18, 3.2D-28, -3.4D-17, r^2= 4.1D-01 14674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14675 ----- ------------ --------------- ----- ------------ --------------- 14676 12 1.732051 5 Ne dxz 14677 14678 Vector 12 Occ=0.000000D+00 E= 2.647966D+00 Symmetry=b3g 14679 MO Center= -1.1D-19, 3.5D-10, 1.4D-20, r^2= 4.1D-01 14680 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14681 ----- ------------ --------------- ----- ------------ --------------- 14682 14 1.732051 5 Ne dyz 14683 14684 Vector 13 Occ=0.000000D+00 E= 2.647967D+00 Symmetry=b1g 14685 MO Center= -3.0D-25, 2.1D-09, -4.9D-20, r^2= 4.1D-01 14686 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14687 ----- ------------ --------------- ----- ------------ --------------- 14688 11 1.732051 5 Ne dxy 14689 14690 Vector 14 Occ=0.000000D+00 E= 2.647968D+00 Symmetry=ag 14691 MO Center= -7.6D-18, -5.4D-26, -1.1D-18, r^2= 4.1D-01 14692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14693 ----- ------------ --------------- ----- ------------ --------------- 14694 13 0.965924 5 Ne dyy 10 -0.707111 5 Ne dxx 14695 15 -0.258816 5 Ne dzz 14696 14697 Vector 15 Occ=0.000000D+00 E= 4.830389D+00 Symmetry=ag 14698 MO Center= 6.2D-18, 5.4D-27, -7.7D-20, r^2= 5.6D-01 14699 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 14700 ----- ------------ --------------- ----- ------------ --------------- 14701 3 2.647821 5 Ne s 10 -1.415611 5 Ne dxx 14702 13 -1.415612 5 Ne dyy 15 -1.415611 5 Ne dzz 14703 1 -0.439658 5 Ne s 2 0.395314 5 Ne s 14704 14705 14706 center of mass 14707 -------------- 14708 x = 0.00000000 y = 0.00000000 z = 0.00000000 14709 14710 moments of inertia (a.u.) 14711 ------------------ 14712 0.000000000000 0.000000000000 0.000000000000 14713 0.000000000000 0.000000000000 0.000000000000 14714 0.000000000000 0.000000000000 0.000000000000 14715 14716 Multipole analysis of the density 14717 --------------------------------- 14718 14719 L x y z total alpha beta nuclear 14720 - - - - ----- ----- ---- ------- 14721 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 14722 14723 1 1 0 0 0.000000 0.000000 0.000000 0.000000 14724 1 0 1 0 0.000000 0.000000 0.000000 0.000000 14725 1 0 0 1 0.000000 0.000000 0.000000 0.000000 14726 14727 2 2 0 0 -3.194940 -1.597470 -1.597470 0.000000 14728 2 1 1 0 0.000000 0.000000 0.000000 0.000000 14729 2 1 0 1 0.000000 0.000000 0.000000 0.000000 14730 2 0 2 0 -3.194934 -1.597467 -1.597467 0.000000 14731 2 0 1 1 0.000000 0.000000 0.000000 0.000000 14732 2 0 0 2 -3.194946 -1.597473 -1.597473 0.000000 14733 14734 NWChem TDDFT Module 14735 ------------------- 14736 14737 14738 General Information 14739 ------------------- 14740 No. of orbitals : 30 14741 Alpha orbitals : 15 14742 Beta orbitals : 15 14743 Alpha frozen cores : 0 14744 Beta frozen cores : 0 14745 Alpha frozen virtuals : 0 14746 Beta frozen virtuals : 0 14747 Spin multiplicity : 1 14748 Number of AO functions : 15 14749 Use of symmetry is : off 14750 Symmetry adaption is : on 14751 Schwarz screening : 0.10D-07 14752 14753 XC Information 14754 -------------- 14755 B3P86 Method XC Functional 14756 Hartree-Fock (Exact) Exchange 0.20 14757 Slater Exchange Functional 0.80 local 14758 Becke 1988 Exchange Functional 0.72 non-local 14759 Perdew 1986 Correlation Functional 0.81 non-local 14760 VWN I RPA Correlation Functional 1.00 local 14761 14762 TDDFT Information 14763 ----------------- 14764 Calculation type : Tamm-Dancoff TDDFT 14765 Wavefunction type : Restricted singlets & triplets 14766 No. of electrons : 10 14767 Alpha electrons : 5 14768 Beta electrons : 5 14769 No. of roots : 1 14770 Max subspacesize : 4200 14771 Max iterations : 100 14772 Target root : 1 14773 Target symmetry : none 14774 Symmetry restriction : off 14775 Algorithm : Optimal 14776 Davidson threshold : 0.10D-03 14777 14778 Memory Information 14779 ------------------ 14780 Available GA space size is 26214175 doubles 14781 Available MA space size is 26213013 doubles 14782 Length of a trial vector is 50 14783 Algorithm : Incore multiple tensor contraction 14784 Estimated peak GA usage is 632525 doubles 14785 Estimated peak MA usage is 600 doubles 14786 14787 1 smallest eigenvalue differences (eV) 14788-------------------------------------------------------- 14789 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 14790-------------------------------------------------------- 14791 1 1 5 6 b3g -0.590 0.813 38.177 14792-------------------------------------------------------- 14793 14794 Entering Davidson iterations 14795 Restricted singlet excited states 14796 14797 Iter NTrls NConv DeltaV DeltaE Time 14798 ---- ------ ------ --------- --------- --------- 14799 1 1 0 0.14E-01 0.10+100 0.2 14800 2 2 0 0.11E-01 0.21E-03 0.2 14801 3 3 0 0.10E-02 0.23E-02 0.2 14802 4 4 1 0.22E-07 0.32E-07 0.2 14803 ---- ------ ------ --------- --------- --------- 14804 Convergence criterion met 14805 14806 Ground state ag -129.118562837576 a.u. 14807 14808 ---------------------------------------------------------------------------- 14809 Root 1 singlet b3g 1.279871892 a.u. 34.8271 eV 14810 ---------------------------------------------------------------------------- 14811 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 14812 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 14813 Transition Moments YY 0.00000 YZ -0.00117 ZZ 0.00000 14814 Dipole Oscillator Strength 0.00000 14815 14816 Occ. 3 b1u --- Virt. 8 b2u -0.70573 14817 Occ. 5 b2u --- Virt. 6 b1u 0.70848 14818 14819 Target root = 1 14820 Target symmetry = none 14821 Ground state energy = -129.118562837576 14822 Excitation energy = 1.279871891850 14823 Excited state energy = -127.838690945726 14824 14825 14826 1 smallest eigenvalue differences (eV) 14827-------------------------------------------------------- 14828 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 14829-------------------------------------------------------- 14830 1 1 5 6 b3g -0.590 0.813 38.177 14831-------------------------------------------------------- 14832 14833 Entering Davidson iterations 14834 Restricted triplet excited states 14835 14836 Iter NTrls NConv DeltaV DeltaE Time 14837 ---- ------ ------ --------- --------- --------- 14838 1 1 0 0.25E-01 0.10+100 0.2 14839 2 2 0 0.24E-01 0.24E-01 0.2 14840 3 3 0 0.84E-03 0.17E-03 0.2 14841 4 4 1 0.89E-10 0.23E-07 0.2 14842 ---- ------ ------ --------- --------- --------- 14843 Convergence criterion met 14844 14845 Ground state ag -129.118562837576 a.u. 14846 14847 ---------------------------------------------------------------------------- 14848 Root 1 triplet b3g 1.232490395 a.u. 33.5378 eV 14849 ---------------------------------------------------------------------------- 14850 Transition Moments Spin forbidden 14851 Oscillator Strength Spin forbidden 14852 14853 Occ. 3 b1u --- Virt. 8 b2u -0.70696 14854 Occ. 5 b2u --- Virt. 6 b1u -0.70724 14855 14856 Target root = 1 14857 Target symmetry = none 14858 Ground state energy = -129.118562837576 14859 Excitation energy = 1.232490394754 14860 Excited state energy = -127.886072442821 14861 14862 14863 Task times cpu: 1.7s wall: 1.7s 14864 14865 14866 NWChem Input Module 14867 ------------------- 14868 14869 14870 14871 NWChem DFT Module 14872 ----------------- 14873 14874 14875 14876 14877 Summary of "ao basis" -> "ao basis" (cartesian) 14878 ------------------------------------------------------------------------------ 14879 Tag Description Shells Functions and Types 14880 ---------------- ------------------------------ ------ --------------------- 14881 Ne user specified 6 15 3s2p1d 14882 14883 14884 Symmetry analysis of basis 14885 -------------------------- 14886 14887 ag 6 14888 au 0 14889 b1g 1 14890 b1u 2 14891 b2g 1 14892 b2u 2 14893 b3g 1 14894 b3u 2 14895 14896 Caching 1-el integrals 14897 14898 General Information 14899 ------------------- 14900 SCF calculation type: DFT 14901 Wavefunction type: closed shell. 14902 No. of atoms : 5 14903 No. of electrons : 10 14904 Alpha electrons : 5 14905 Beta electrons : 5 14906 Charge : 0 14907 Spin multiplicity: 1 14908 Use of symmetry is: off; symmetry adaption is: on 14909 Maximum number of iterations: 30 14910 AO basis - number of functions: 15 14911 number of shells: 6 14912 Convergence on energy requested: 1.00D-06 14913 Convergence on density requested: 1.00D-05 14914 Convergence on gradient requested: 5.00D-04 14915 14916 XC Information 14917 -------------- 14918 B3PW91 Method XC Functional 14919 Hartree-Fock (Exact) Exchange 0.200 14920 Slater Exchange Functional 0.800 local 14921 Becke 1988 Exchange Functional 0.720 non-local 14922 Perdew 1991 Correlation Functional 0.810 non-local 14923 Perdew 1991 LDA Correlation Functional 1.000 local 14924 14925 Grid Information 14926 ---------------- 14927 Grid used for XC integration: medium 14928 Radial quadrature: Mura-Knowles 14929 Angular quadrature: Lebedev. 14930 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 14931 --- ---------- --------- --------- --------- 14932 bq 0.00 0 0.0 0 14933 Ne 0.50 49 3.0 434 14934 Grid pruning is: on 14935 Number of quadrature shells: 49 14936 Spatial weights used: Erf1 14937 14938 Convergence Information 14939 ----------------------- 14940 Convergence aids based upon iterative change in 14941 total energy or number of iterations. 14942 Levelshifting, if invoked, occurs when the 14943 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 14944 DIIS, if invoked, will attempt to extrapolate 14945 using up to (NFOCK): 10 stored Fock matrices. 14946 14947 Damping( 0%) Levelshifting(0.5) DIIS 14948 --------------- ------------------- --------------- 14949 dE on: start ASAP start 14950 dE off: 2 iters 30 iters 30 iters 14951 14952 14953 Screening Tolerance Information 14954 ------------------------------- 14955 Density screening/tol_rho: 1.00D-10 14956 AO Gaussian exp screening on grid/accAOfunc: 14 14957 CD Gaussian exp screening on grid/accCDfunc: 20 14958 XC Gaussian exp screening on grid/accXCfunc: 20 14959 Schwarz screening/accCoul: 1.00D-08 14960 14961 14962 Superposition of Atomic Density Guess 14963 ------------------------------------- 14964 14965 Sum of atomic energies: -128.50462544 14966 14967 Non-variational initial energy 14968 ------------------------------ 14969 14970 Total energy = -128.504625 14971 1-e energy = -182.542959 14972 2-e energy = 54.038334 14973 HOMO = -0.852608 14974 LUMO = 1.078252 14975 14976 14977 Symmetry analysis of molecular orbitals - initial 14978 ------------------------------------------------- 14979 14980 Numbering of irreducible representations: 14981 14982 1 ag 2 au 3 b1g 4 b1u 5 b2g 14983 6 b2u 7 b3g 8 b3u 14984 14985 Orbital symmetries: 14986 14987 1 ag 2 ag 3 b1u 4 b3u 5 b2u 14988 6 b1u 7 b3u 8 b2u 9 ag 10 ag 14989 11 b2g 12 b3g 13 b1g 14 ag 15 ag 14990 14991 Time after variat. SCF: 45.9 14992 Time prior to 1st pass: 45.9 14993 14994 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 14995 Record size in doubles = 12289 No. of grid_pts per rec = 3070 14996 Max. records in memory = 9 Max. recs in file = ********* 14997 14998 14999 Memory utilization after 1st SCF pass: 15000 Heap Space remaining (MW): 13.00 12995161 15001 Stack Space remaining (MW): 13.11 13106992 15002 15003 convergence iter energy DeltaE RMS-Dens Diis-err time 15004 ---------------- ----- ----------------- --------- --------- --------- ------ 15005 d= 0,ls=0.0,diis 1 -128.9052186594 -1.29D+02 4.50D-03 5.46D-02 46.0 15006 d= 0,ls=0.0,diis 2 -128.9057430053 -5.24D-04 2.22D-03 2.28D-03 46.1 15007 d= 0,ls=0.0,diis 3 -128.9057805870 -3.76D-05 1.05D-03 1.75D-03 46.2 15008 d= 0,ls=0.0,diis 4 -128.9059058836 -1.25D-04 2.94D-06 2.60D-09 46.3 15009 d= 0,ls=0.0,diis 5 -128.9059058838 -2.22D-10 2.11D-07 7.77D-11 46.3 15010 15011 15012 Total DFT energy = -128.905905883846 15013 One electron energy = -182.447162473085 15014 Coulomb energy = 65.987734053401 15015 Exchange-Corr. energy = -12.446477464162 15016 Nuclear repulsion energy = 0.000000000000 15017 15018 Numeric. integr. density = 9.999999376865 15019 15020 Total iterative time = 0.5s 15021 15022 15023 15024 Occupations of the irreducible representations 15025 ---------------------------------------------- 15026 15027 irrep alpha beta 15028 -------- -------- -------- 15029 ag 2.0 2.0 15030 au 0.0 0.0 15031 b1g 0.0 0.0 15032 b1u 1.0 1.0 15033 b2g 0.0 0.0 15034 b2u 1.0 1.0 15035 b3g 0.0 0.0 15036 b3u 1.0 1.0 15037 15038 15039 DFT Final Molecular Orbital Analysis 15040 ------------------------------------ 15041 15042 Vector 1 Occ=2.000000D+00 E=-3.095063D+01 Symmetry=ag 15043 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 15044 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15045 ----- ------------ --------------- ----- ------------ --------------- 15046 1 0.999287 5 Ne s 15047 15048 Vector 2 Occ=2.000000D+00 E=-1.456028D+00 Symmetry=ag 15049 MO Center= -1.9D-17, 2.4D-09, 1.8D-17, r^2= 2.7D-01 15050 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15051 ----- ------------ --------------- ----- ------------ --------------- 15052 2 0.568935 5 Ne s 3 0.517391 5 Ne s 15053 1 -0.259002 5 Ne s 15054 15055 Vector 3 Occ=2.000000D+00 E=-5.678945D-01 Symmetry=b1u 15056 MO Center= 5.9D-18, -3.0D-10, 8.2D-17, r^2= 3.5D-01 15057 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15058 ----- ------------ --------------- ----- ------------ --------------- 15059 6 0.805300 5 Ne pz 9 0.329081 5 Ne pz 15060 15061 Vector 4 Occ=2.000000D+00 E=-5.678923D-01 Symmetry=b3u 15062 MO Center= 2.4D-17, 1.5D-29, -6.6D-28, r^2= 3.5D-01 15063 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15064 ----- ------------ --------------- ----- ------------ --------------- 15065 4 0.805302 5 Ne px 7 0.329078 5 Ne px 15066 15067 Vector 5 Occ=2.000000D+00 E=-5.678902D-01 Symmetry=b2u 15068 MO Center= -2.5D-25, -2.5D-09, -3.4D-20, r^2= 3.5D-01 15069 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15070 ----- ------------ --------------- ----- ------------ --------------- 15071 5 0.805304 5 Ne py 8 0.329076 5 Ne py 15072 15073 Vector 6 Occ=0.000000D+00 E= 8.356973D-01 Symmetry=b1u 15074 MO Center= -1.9D-33, 9.6D-26, 3.1D-18, r^2= 1.1D+00 15075 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15076 ----- ------------ --------------- ----- ------------ --------------- 15077 9 1.076288 5 Ne pz 6 -0.786246 5 Ne pz 15078 15079 Vector 7 Occ=0.000000D+00 E= 8.357045D-01 Symmetry=b3u 15080 MO Center= -5.0D-18, -6.2D-34, 3.4D-34, r^2= 1.1D+00 15081 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15082 ----- ------------ --------------- ----- ------------ --------------- 15083 7 1.076289 5 Ne px 4 -0.786244 5 Ne px 15084 15085 Vector 8 Occ=0.000000D+00 E= 8.357116D-01 Symmetry=b2u 15086 MO Center= 1.3D-26, 1.1D-10, 1.4D-26, r^2= 1.1D+00 15087 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15088 ----- ------------ --------------- ----- ------------ --------------- 15089 8 1.076290 5 Ne py 5 -0.786242 5 Ne py 15090 15091 Vector 9 Occ=0.000000D+00 E= 1.099209D+00 Symmetry=ag 15092 MO Center= -4.1D-33, 1.7D-24, -9.3D-17, r^2= 9.3D-01 15093 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15094 ----- ------------ --------------- ----- ------------ --------------- 15095 3 2.625798 5 Ne s 2 -1.477449 5 Ne s 15096 10 -0.548129 5 Ne dxx 13 -0.548130 5 Ne dyy 15097 15 -0.548128 5 Ne dzz 15098 15099 Vector 10 Occ=0.000000D+00 E= 2.669944D+00 Symmetry=ag 15100 MO Center= 5.5D-26, -9.4D-26, -1.4D-17, r^2= 4.1D-01 15101 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15102 ----- ------------ --------------- ----- ------------ --------------- 15103 15 0.965928 5 Ne dzz 10 -0.707103 5 Ne dxx 15104 13 -0.258821 5 Ne dyy 15105 15106 Vector 11 Occ=0.000000D+00 E= 2.669944D+00 Symmetry=b2g 15107 MO Center= -5.9D-18, -3.9D-36, -3.0D-26, r^2= 4.1D-01 15108 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15109 ----- ------------ --------------- ----- ------------ --------------- 15110 12 1.732051 5 Ne dxz 15111 15112 Vector 12 Occ=0.000000D+00 E= 2.669946D+00 Symmetry=b3g 15113 MO Center= -2.8D-37, 3.0D-10, -3.7D-20, r^2= 4.1D-01 15114 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15115 ----- ------------ --------------- ----- ------------ --------------- 15116 14 1.732051 5 Ne dyz 15117 15118 Vector 13 Occ=0.000000D+00 E= 2.669948D+00 Symmetry=b1g 15119 MO Center= -2.4D-36, -1.1D-28, -5.4D-30, r^2= 4.1D-01 15120 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15121 ----- ------------ --------------- ----- ------------ --------------- 15122 11 1.732051 5 Ne dxy 15123 15124 Vector 14 Occ=0.000000D+00 E= 2.669948D+00 Symmetry=ag 15125 MO Center= 2.0D-34, 3.1D-25, 3.7D-18, r^2= 4.1D-01 15126 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15127 ----- ------------ --------------- ----- ------------ --------------- 15128 13 0.965924 5 Ne dyy 10 -0.707110 5 Ne dxx 15129 15 -0.258817 5 Ne dzz 15130 15131 Vector 15 Occ=0.000000D+00 E= 4.854453D+00 Symmetry=ag 15132 MO Center= -5.3D-33, -1.1D-25, 1.6D-19, r^2= 5.6D-01 15133 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15134 ----- ------------ --------------- ----- ------------ --------------- 15135 3 2.648234 5 Ne s 10 -1.415671 5 Ne dxx 15136 13 -1.415672 5 Ne dyy 15 -1.415671 5 Ne dzz 15137 1 -0.439804 5 Ne s 2 0.395282 5 Ne s 15138 15139 15140 center of mass 15141 -------------- 15142 x = 0.00000000 y = 0.00000000 z = 0.00000000 15143 15144 moments of inertia (a.u.) 15145 ------------------ 15146 0.000000000000 0.000000000000 0.000000000000 15147 0.000000000000 0.000000000000 0.000000000000 15148 0.000000000000 0.000000000000 0.000000000000 15149 15150 Multipole analysis of the density 15151 --------------------------------- 15152 15153 L x y z total alpha beta nuclear 15154 - - - - ----- ----- ---- ------- 15155 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 15156 15157 1 1 0 0 0.000000 0.000000 0.000000 0.000000 15158 1 0 1 0 0.000000 0.000000 0.000000 0.000000 15159 1 0 0 1 0.000000 0.000000 0.000000 0.000000 15160 15161 2 2 0 0 -3.192598 -1.596299 -1.596299 0.000000 15162 2 1 1 0 0.000000 0.000000 0.000000 0.000000 15163 2 1 0 1 0.000000 0.000000 0.000000 0.000000 15164 2 0 2 0 -3.192592 -1.596296 -1.596296 0.000000 15165 2 0 1 1 0.000000 0.000000 0.000000 0.000000 15166 2 0 0 2 -3.192604 -1.596302 -1.596302 0.000000 15167 15168 NWChem TDDFT Module 15169 ------------------- 15170 15171 15172 General Information 15173 ------------------- 15174 No. of orbitals : 30 15175 Alpha orbitals : 15 15176 Beta orbitals : 15 15177 Alpha frozen cores : 0 15178 Beta frozen cores : 0 15179 Alpha frozen virtuals : 0 15180 Beta frozen virtuals : 0 15181 Spin multiplicity : 1 15182 Number of AO functions : 15 15183 Use of symmetry is : off 15184 Symmetry adaption is : on 15185 Schwarz screening : 0.10D-07 15186 15187 XC Information 15188 -------------- 15189 B3PW91 Method XC Functional 15190 Hartree-Fock (Exact) Exchange 0.20 15191 Slater Exchange Functional 0.80 local 15192 Becke 1988 Exchange Functional 0.72 non-local 15193 Perdew 1991 Correlation Functional 0.81 non-local 15194 Perdew 1991 LDA Correlation Functional 1.00 local 15195 15196 TDDFT Information 15197 ----------------- 15198 Calculation type : Tamm-Dancoff TDDFT 15199 Wavefunction type : Restricted singlets & triplets 15200 No. of electrons : 10 15201 Alpha electrons : 5 15202 Beta electrons : 5 15203 No. of roots : 1 15204 Max subspacesize : 4200 15205 Max iterations : 100 15206 Target root : 1 15207 Target symmetry : none 15208 Symmetry restriction : off 15209 Algorithm : Optimal 15210 Davidson threshold : 0.10D-03 15211 15212 Memory Information 15213 ------------------ 15214 Available GA space size is 26214175 doubles 15215 Available MA space size is 26213013 doubles 15216 Length of a trial vector is 50 15217 Algorithm : Incore multiple tensor contraction 15218 Estimated peak GA usage is 632525 doubles 15219 Estimated peak MA usage is 600 doubles 15220 15221 1 smallest eigenvalue differences (eV) 15222-------------------------------------------------------- 15223 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 15224-------------------------------------------------------- 15225 1 1 5 6 b3g -0.568 0.836 38.194 15226-------------------------------------------------------- 15227 15228 Entering Davidson iterations 15229 Restricted singlet excited states 15230 15231 Iter NTrls NConv DeltaV DeltaE Time 15232 ---- ------ ------ --------- --------- --------- 15233 1 1 0 0.14E-01 0.10+100 0.2 15234 2 2 0 0.12E-01 0.24E-03 0.2 15235 3 3 0 0.98E-03 0.25E-02 0.2 15236 4 4 1 0.29E-07 0.30E-07 0.2 15237 ---- ------ ------ --------- --------- --------- 15238 Convergence criterion met 15239 15240 Ground state ag -128.905905883846 a.u. 15241 15242 ---------------------------------------------------------------------------- 15243 Root 1 singlet b3g 1.280509866 a.u. 34.8445 eV 15244 ---------------------------------------------------------------------------- 15245 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 15246 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 15247 Transition Moments YY 0.00000 YZ -0.00107 ZZ 0.00000 15248 Dipole Oscillator Strength 0.00000 15249 15250 Occ. 3 b1u --- Virt. 8 b2u -0.70584 15251 Occ. 5 b2u --- Virt. 6 b1u 0.70837 15252 15253 Target root = 1 15254 Target symmetry = none 15255 Ground state energy = -128.905905883846 15256 Excitation energy = 1.280509866016 15257 Excited state energy = -127.625396017830 15258 15259 15260 1 smallest eigenvalue differences (eV) 15261-------------------------------------------------------- 15262 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 15263-------------------------------------------------------- 15264 1 1 5 6 b3g -0.568 0.836 38.194 15265-------------------------------------------------------- 15266 15267 Entering Davidson iterations 15268 Restricted triplet excited states 15269 15270 Iter NTrls NConv DeltaV DeltaE Time 15271 ---- ------ ------ --------- --------- --------- 15272 1 1 0 0.28E-01 0.10+100 0.2 15273 2 2 0 0.20E-01 0.27E-01 0.2 15274 3 3 0 0.76E-03 0.11E-03 0.2 15275 4 4 1 0.20E-09 0.19E-07 0.2 15276 ---- ------ ------ --------- --------- --------- 15277 Convergence criterion met 15278 15279 Ground state ag -128.905905883846 a.u. 15280 15281 ---------------------------------------------------------------------------- 15282 Root 1 triplet b3g 1.227164059 a.u. 33.3928 eV 15283 ---------------------------------------------------------------------------- 15284 Transition Moments Spin forbidden 15285 Oscillator Strength Spin forbidden 15286 15287 Occ. 3 b1u --- Virt. 8 b2u -0.70697 15288 Occ. 5 b2u --- Virt. 6 b1u -0.70723 15289 15290 Target root = 1 15291 Target symmetry = none 15292 Ground state energy = -128.905905883846 15293 Excitation energy = 1.227164058787 15294 Excited state energy = -127.678741825059 15295 15296 15297 Task times cpu: 2.1s wall: 2.1s 15298 15299 15300 NWChem Input Module 15301 ------------------- 15302 15303 15304 15305 NWChem DFT Module 15306 ----------------- 15307 15308 15309 15310 15311 Summary of "ao basis" -> "ao basis" (cartesian) 15312 ------------------------------------------------------------------------------ 15313 Tag Description Shells Functions and Types 15314 ---------------- ------------------------------ ------ --------------------- 15315 Ne user specified 6 15 3s2p1d 15316 15317 15318 Symmetry analysis of basis 15319 -------------------------- 15320 15321 ag 6 15322 au 0 15323 b1g 1 15324 b1u 2 15325 b2g 1 15326 b2u 2 15327 b3g 1 15328 b3u 2 15329 15330 Caching 1-el integrals 15331 15332 General Information 15333 ------------------- 15334 SCF calculation type: DFT 15335 Wavefunction type: closed shell. 15336 No. of atoms : 5 15337 No. of electrons : 10 15338 Alpha electrons : 5 15339 Beta electrons : 5 15340 Charge : 0 15341 Spin multiplicity: 1 15342 Use of symmetry is: off; symmetry adaption is: on 15343 Maximum number of iterations: 30 15344 AO basis - number of functions: 15 15345 number of shells: 6 15346 Convergence on energy requested: 1.00D-06 15347 Convergence on density requested: 1.00D-05 15348 Convergence on gradient requested: 5.00D-04 15349 15350 XC Information 15351 -------------- 15352 Becke 1997 Method XC Potential 15353 Hartree-Fock (Exact) Exchange 0.194 15354 Becke 1997 Exchange Functional 1.000 15355 Becke 1997 Correlation Potential 1.000 15356 15357 Grid Information 15358 ---------------- 15359 Grid used for XC integration: medium 15360 Radial quadrature: Mura-Knowles 15361 Angular quadrature: Lebedev. 15362 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 15363 --- ---------- --------- --------- --------- 15364 bq 0.00 0 0.0 0 15365 Ne 0.50 49 3.0 434 15366 Grid pruning is: on 15367 Number of quadrature shells: 49 15368 Spatial weights used: Erf1 15369 15370 Convergence Information 15371 ----------------------- 15372 Convergence aids based upon iterative change in 15373 total energy or number of iterations. 15374 Levelshifting, if invoked, occurs when the 15375 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 15376 DIIS, if invoked, will attempt to extrapolate 15377 using up to (NFOCK): 10 stored Fock matrices. 15378 15379 Damping( 0%) Levelshifting(0.5) DIIS 15380 --------------- ------------------- --------------- 15381 dE on: start ASAP start 15382 dE off: 2 iters 30 iters 30 iters 15383 15384 15385 Screening Tolerance Information 15386 ------------------------------- 15387 Density screening/tol_rho: 1.00D-10 15388 AO Gaussian exp screening on grid/accAOfunc: 14 15389 CD Gaussian exp screening on grid/accCDfunc: 20 15390 XC Gaussian exp screening on grid/accXCfunc: 20 15391 Schwarz screening/accCoul: 1.00D-08 15392 15393 15394 Superposition of Atomic Density Guess 15395 ------------------------------------- 15396 15397 Sum of atomic energies: -128.50462544 15398 15399 Non-variational initial energy 15400 ------------------------------ 15401 15402 Total energy = -128.504625 15403 1-e energy = -182.542959 15404 2-e energy = 54.038334 15405 HOMO = -0.852608 15406 LUMO = 1.078252 15407 15408 15409 Symmetry analysis of molecular orbitals - initial 15410 ------------------------------------------------- 15411 15412 Numbering of irreducible representations: 15413 15414 1 ag 2 au 3 b1g 4 b1u 5 b2g 15415 6 b2u 7 b3g 8 b3u 15416 15417 Orbital symmetries: 15418 15419 1 ag 2 ag 3 b1u 4 b3u 5 b2u 15420 6 b1u 7 b3u 8 b2u 9 ag 10 ag 15421 11 b2g 12 b3g 13 b1g 14 ag 15 ag 15422 15423 Time after variat. SCF: 48.0 15424 Time prior to 1st pass: 48.0 15425 15426 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 15427 Record size in doubles = 12289 No. of grid_pts per rec = 3070 15428 Max. records in memory = 9 Max. recs in file = ********* 15429 15430 15431 Memory utilization after 1st SCF pass: 15432 Heap Space remaining (MW): 13.00 12995161 15433 Stack Space remaining (MW): 13.11 13106992 15434 15435 convergence iter energy DeltaE RMS-Dens Diis-err time 15436 ---------------- ----- ----------------- --------- --------- --------- ------ 15437 d= 0,ls=0.0,diis 1 -128.9079639383 -1.29D+02 4.07D-03 4.70D-02 48.2 15438 d= 0,ls=0.0,diis 2 -128.9083889614 -4.25D-04 2.20D-03 2.27D-03 48.3 15439 d= 0,ls=0.0,diis 3 -128.9085619364 -1.73D-04 1.05D-03 1.79D-03 48.5 15440 d= 0,ls=0.0,diis 4 -128.9086916096 -1.30D-04 1.65D-05 2.15D-07 48.7 15441 d= 0,ls=0.0,diis 5 -128.9086916327 -2.32D-08 2.15D-06 7.04D-09 48.8 15442 15443 15444 Total DFT energy = -128.908691632733 15445 One electron energy = -182.445598493136 15446 Coulomb energy = 65.986495934502 15447 Exchange-Corr. energy = -12.449589074099 15448 Nuclear repulsion energy = 0.000000000000 15449 15450 Numeric. integr. density = 9.999999375240 15451 15452 Total iterative time = 0.8s 15453 15454 15455 15456 Occupations of the irreducible representations 15457 ---------------------------------------------- 15458 15459 irrep alpha beta 15460 -------- -------- -------- 15461 ag 2.0 2.0 15462 au 0.0 0.0 15463 b1g 0.0 0.0 15464 b1u 1.0 1.0 15465 b2g 0.0 0.0 15466 b2u 1.0 1.0 15467 b3g 0.0 0.0 15468 b3u 1.0 1.0 15469 15470 15471 DFT Final Molecular Orbital Analysis 15472 ------------------------------------ 15473 15474 Vector 1 Occ=2.000000D+00 E=-3.093399D+01 Symmetry=ag 15475 MO Center= -3.0D-19, 6.0D-13, -2.8D-19, r^2= 9.5D-03 15476 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15477 ----- ------------ --------------- ----- ------------ --------------- 15478 1 0.999388 5 Ne s 15479 15480 Vector 2 Occ=2.000000D+00 E=-1.451564D+00 Symmetry=ag 15481 MO Center= 5.6D-17, 5.2D-10, -3.0D-17, r^2= 2.7D-01 15482 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15483 ----- ------------ --------------- ----- ------------ --------------- 15484 2 0.570935 5 Ne s 3 0.514251 5 Ne s 15485 1 -0.258942 5 Ne s 15486 15487 Vector 3 Occ=2.000000D+00 E=-5.613377D-01 Symmetry=b1u 15488 MO Center= 9.0D-18, -8.5D-11, 9.7D-17, r^2= 3.5D-01 15489 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15490 ----- ------------ --------------- ----- ------------ --------------- 15491 6 0.804982 5 Ne pz 9 0.329517 5 Ne pz 15492 15493 Vector 4 Occ=2.000000D+00 E=-5.613356D-01 Symmetry=b3u 15494 MO Center= -3.3D-17, -8.5D-11, -6.5D-18, r^2= 3.5D-01 15495 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15496 ----- ------------ --------------- ----- ------------ --------------- 15497 4 0.804983 5 Ne px 7 0.329514 5 Ne px 15498 15499 Vector 5 Occ=2.000000D+00 E=-5.613334D-01 Symmetry=b2u 15500 MO Center= 3.5D-17, -3.7D-10, 7.3D-17, r^2= 3.5D-01 15501 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15502 ----- ------------ --------------- ----- ------------ --------------- 15503 5 0.804985 5 Ne py 8 0.329512 5 Ne py 15504 15505 Vector 6 Occ=0.000000D+00 E= 8.372069D-01 Symmetry=b1u 15506 MO Center= -9.8D-19, -3.9D-10, -1.4D-15, r^2= 1.1D+00 15507 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15508 ----- ------------ --------------- ----- ------------ --------------- 15509 9 1.076155 5 Ne pz 6 -0.786572 5 Ne pz 15510 15511 Vector 7 Occ=0.000000D+00 E= 8.372140D-01 Symmetry=b3u 15512 MO Center= -4.3D-17, -3.9D-10, 1.3D-17, r^2= 1.1D+00 15513 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15514 ----- ------------ --------------- ----- ------------ --------------- 15515 7 1.076156 5 Ne px 4 -0.786570 5 Ne px 15516 15517 Vector 8 Occ=0.000000D+00 E= 8.372211D-01 Symmetry=b2u 15518 MO Center= -6.5D-22, 2.6D-11, 4.9D-22, r^2= 1.1D+00 15519 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15520 ----- ------------ --------------- ----- ------------ --------------- 15521 8 1.076156 5 Ne py 5 -0.786569 5 Ne py 15522 15523 Vector 9 Occ=0.000000D+00 E= 1.102831D+00 Symmetry=ag 15524 MO Center= 3.7D-17, -8.2D-10, 1.3D-15, r^2= 9.3D-01 15525 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15526 ----- ------------ --------------- ----- ------------ --------------- 15527 3 2.627541 5 Ne s 2 -1.476538 5 Ne s 15528 10 -0.548690 5 Ne dxx 13 -0.548692 5 Ne dyy 15529 15 -0.548689 5 Ne dzz 15530 15531 Vector 10 Occ=0.000000D+00 E= 2.671455D+00 Symmetry=ag 15532 MO Center= -7.6D-18, 4.3D-11, -1.2D-18, r^2= 4.1D-01 15533 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15534 ----- ------------ --------------- ----- ------------ --------------- 15535 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 15536 13 -0.258818 5 Ne dyy 15537 15538 Vector 11 Occ=0.000000D+00 E= 2.671455D+00 Symmetry=b2g 15539 MO Center= -8.2D-18, 5.4D-27, -6.5D-18, r^2= 4.1D-01 15540 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15541 ----- ------------ --------------- ----- ------------ --------------- 15542 12 1.732051 5 Ne dxz 15543 15544 Vector 12 Occ=0.000000D+00 E= 2.671457D+00 Symmetry=b3g 15545 MO Center= 2.2D-19, 4.7D-10, -7.3D-17, r^2= 4.1D-01 15546 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15547 ----- ------------ --------------- ----- ------------ --------------- 15548 14 1.732051 5 Ne dyz 15549 15550 Vector 13 Occ=0.000000D+00 E= 2.671459D+00 Symmetry=b1g 15551 MO Center= -3.5D-17, 4.7D-10, 2.1D-19, r^2= 4.1D-01 15552 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15553 ----- ------------ --------------- ----- ------------ --------------- 15554 11 1.732051 5 Ne dxy 15555 15556 Vector 14 Occ=0.000000D+00 E= 2.671459D+00 Symmetry=ag 15557 MO Center= -1.1D-17, 6.0D-10, -2.2D-18, r^2= 4.1D-01 15558 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15559 ----- ------------ --------------- ----- ------------ --------------- 15560 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx 15561 15 -0.258820 5 Ne dzz 15562 15563 Vector 15 Occ=0.000000D+00 E= 4.854562D+00 Symmetry=ag 15564 MO Center= 2.3D-18, 4.4D-12, 2.4D-17, r^2= 5.6D-01 15565 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15566 ----- ------------ --------------- ----- ------------ --------------- 15567 3 2.647116 5 Ne s 10 -1.415452 5 Ne dxx 15568 13 -1.415452 5 Ne dyy 15 -1.415451 5 Ne dzz 15569 1 -0.439615 5 Ne s 2 0.395804 5 Ne s 15570 15571 15572 center of mass 15573 -------------- 15574 x = 0.00000000 y = 0.00000000 z = 0.00000000 15575 15576 moments of inertia (a.u.) 15577 ------------------ 15578 0.000000000000 0.000000000000 0.000000000000 15579 0.000000000000 0.000000000000 0.000000000000 15580 0.000000000000 0.000000000000 0.000000000000 15581 15582 Multipole analysis of the density 15583 --------------------------------- 15584 15585 L x y z total alpha beta nuclear 15586 - - - - ----- ----- ---- ------- 15587 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 15588 15589 1 1 0 0 0.000000 0.000000 0.000000 0.000000 15590 1 0 1 0 0.000000 0.000000 0.000000 0.000000 15591 1 0 0 1 0.000000 0.000000 0.000000 0.000000 15592 15593 2 2 0 0 -3.193362 -1.596681 -1.596681 0.000000 15594 2 1 1 0 0.000000 0.000000 0.000000 0.000000 15595 2 1 0 1 0.000000 0.000000 0.000000 0.000000 15596 2 0 2 0 -3.193356 -1.596678 -1.596678 0.000000 15597 2 0 1 1 0.000000 0.000000 0.000000 0.000000 15598 2 0 0 2 -3.193368 -1.596684 -1.596684 0.000000 15599 15600 NWChem TDDFT Module 15601 ------------------- 15602 15603 15604 General Information 15605 ------------------- 15606 No. of orbitals : 30 15607 Alpha orbitals : 15 15608 Beta orbitals : 15 15609 Alpha frozen cores : 0 15610 Beta frozen cores : 0 15611 Alpha frozen virtuals : 0 15612 Beta frozen virtuals : 0 15613 Spin multiplicity : 1 15614 Number of AO functions : 15 15615 Use of symmetry is : off 15616 Symmetry adaption is : on 15617 Schwarz screening : 0.10D-07 15618 15619 XC Information 15620 -------------- 15621 Becke 1997 Method XC Potential 15622 Hartree-Fock (Exact) Exchange 0.19 15623 Becke 1997 Exchange Functional 1.00 15624 Becke 1997 Correlation Potential 1.00 15625 15626 TDDFT Information 15627 ----------------- 15628 Calculation type : Tamm-Dancoff TDDFT 15629 Wavefunction type : Restricted singlets & triplets 15630 No. of electrons : 10 15631 Alpha electrons : 5 15632 Beta electrons : 5 15633 No. of roots : 1 15634 Max subspacesize : 4200 15635 Max iterations : 100 15636 Target root : 1 15637 Target symmetry : none 15638 Symmetry restriction : off 15639 Algorithm : Optimal 15640 Davidson threshold : 0.10D-03 15641 15642 Memory Information 15643 ------------------ 15644 Available GA space size is 26214175 doubles 15645 Available MA space size is 26213013 doubles 15646 Length of a trial vector is 50 15647 Algorithm : Incore multiple tensor contraction 15648 Estimated peak GA usage is 632525 doubles 15649 Estimated peak MA usage is 600 doubles 15650 15651 1 smallest eigenvalue differences (eV) 15652-------------------------------------------------------- 15653 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 15654-------------------------------------------------------- 15655 1 1 5 6 b3g -0.561 0.837 38.056 15656-------------------------------------------------------- 15657 15658 Entering Davidson iterations 15659 Restricted singlet excited states 15660 15661 Iter NTrls NConv DeltaV DeltaE Time 15662 ---- ------ ------ --------- --------- --------- 15663 1 1 0 0.15E-01 0.10+100 0.3 15664 2 2 0 0.18E-01 0.38E-03 0.3 15665 3 3 0 0.69E-03 0.30E-02 0.3 15666 4 4 1 0.47E-07 0.15E-07 0.3 15667 ---- ------ ------ --------- --------- --------- 15668 Convergence criterion met 15669 15670 Ground state ag -128.908691632733 a.u. 15671 15672 ---------------------------------------------------------------------------- 15673 Root 1 singlet b3g 1.278953478 a.u. 34.8021 eV 15674 ---------------------------------------------------------------------------- 15675 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 15676 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 15677 Transition Moments YY 0.00000 YZ 0.00085 ZZ 0.00000 15678 Dipole Oscillator Strength 0.00000 15679 15680 Occ. 3 b1u --- Virt. 8 b2u 0.70609 15681 Occ. 5 b2u --- Virt. 6 b1u -0.70812 15682 15683 Target root = 1 15684 Target symmetry = none 15685 Ground state energy = -128.908691632733 15686 Excitation energy = 1.278953478336 15687 Excited state energy = -127.629738154397 15688 15689 15690 1 smallest eigenvalue differences (eV) 15691-------------------------------------------------------- 15692 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 15693-------------------------------------------------------- 15694 1 1 5 6 b3g -0.561 0.837 38.056 15695-------------------------------------------------------- 15696 15697 Entering Davidson iterations 15698 Restricted triplet excited states 15699 15700 Iter NTrls NConv DeltaV DeltaE Time 15701 ---- ------ ------ --------- --------- --------- 15702 1 1 0 0.21E-01 0.10+100 0.3 15703 2 2 0 0.24E-01 0.20E-01 0.3 15704 3 3 0 0.99E-03 0.16E-03 0.3 15705 4 4 1 0.29E-09 0.32E-07 0.3 15706 ---- ------ ------ --------- --------- --------- 15707 Convergence criterion met 15708 15709 Ground state ag -128.908691632733 a.u. 15710 15711 ---------------------------------------------------------------------------- 15712 Root 1 triplet b3g 1.239193369 a.u. 33.7202 eV 15713 ---------------------------------------------------------------------------- 15714 Transition Moments Spin forbidden 15715 Oscillator Strength Spin forbidden 15716 15717 Occ. 3 b1u --- Virt. 8 b2u -0.70693 15718 Occ. 5 b2u --- Virt. 6 b1u -0.70727 15719 15720 Target root = 1 15721 Target symmetry = none 15722 Ground state energy = -128.908691632733 15723 Excitation energy = 1.239193369257 15724 Excited state energy = -127.669498263476 15725 15726 15727 Task times cpu: 3.0s wall: 3.1s 15728 15729 15730 NWChem Input Module 15731 ------------------- 15732 15733 15734 15735 NWChem DFT Module 15736 ----------------- 15737 15738 15739 15740 15741 Summary of "ao basis" -> "ao basis" (cartesian) 15742 ------------------------------------------------------------------------------ 15743 Tag Description Shells Functions and Types 15744 ---------------- ------------------------------ ------ --------------------- 15745 Ne user specified 6 15 3s2p1d 15746 15747 15748 Symmetry analysis of basis 15749 -------------------------- 15750 15751 ag 6 15752 au 0 15753 b1g 1 15754 b1u 2 15755 b2g 1 15756 b2u 2 15757 b3g 1 15758 b3u 2 15759 15760 Caching 1-el integrals 15761 15762 General Information 15763 ------------------- 15764 SCF calculation type: DFT 15765 Wavefunction type: closed shell. 15766 No. of atoms : 5 15767 No. of electrons : 10 15768 Alpha electrons : 5 15769 Beta electrons : 5 15770 Charge : 0 15771 Spin multiplicity: 1 15772 Use of symmetry is: off; symmetry adaption is: on 15773 Maximum number of iterations: 30 15774 AO basis - number of functions: 15 15775 number of shells: 6 15776 Convergence on energy requested: 1.00D-06 15777 Convergence on density requested: 1.00D-05 15778 Convergence on gradient requested: 5.00D-04 15779 15780 XC Information 15781 -------------- 15782 Becke 1997-1 Method XC Potential 15783 Hartree-Fock (Exact) Exchange 0.210 15784 Becke 1997-1 Exchange Functional 1.000 15785 Becke 1997-1 Correlation Potential 1.000 15786 15787 Grid Information 15788 ---------------- 15789 Grid used for XC integration: medium 15790 Radial quadrature: Mura-Knowles 15791 Angular quadrature: Lebedev. 15792 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 15793 --- ---------- --------- --------- --------- 15794 bq 0.00 0 0.0 0 15795 Ne 0.50 49 3.0 434 15796 Grid pruning is: on 15797 Number of quadrature shells: 49 15798 Spatial weights used: Erf1 15799 15800 Convergence Information 15801 ----------------------- 15802 Convergence aids based upon iterative change in 15803 total energy or number of iterations. 15804 Levelshifting, if invoked, occurs when the 15805 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 15806 DIIS, if invoked, will attempt to extrapolate 15807 using up to (NFOCK): 10 stored Fock matrices. 15808 15809 Damping( 0%) Levelshifting(0.5) DIIS 15810 --------------- ------------------- --------------- 15811 dE on: start ASAP start 15812 dE off: 2 iters 30 iters 30 iters 15813 15814 15815 Screening Tolerance Information 15816 ------------------------------- 15817 Density screening/tol_rho: 1.00D-10 15818 AO Gaussian exp screening on grid/accAOfunc: 14 15819 CD Gaussian exp screening on grid/accCDfunc: 20 15820 XC Gaussian exp screening on grid/accXCfunc: 20 15821 Schwarz screening/accCoul: 1.00D-08 15822 15823 15824 Superposition of Atomic Density Guess 15825 ------------------------------------- 15826 15827 Sum of atomic energies: -128.50462544 15828 15829 Non-variational initial energy 15830 ------------------------------ 15831 15832 Total energy = -128.504625 15833 1-e energy = -182.542959 15834 2-e energy = 54.038334 15835 HOMO = -0.852608 15836 LUMO = 1.078252 15837 15838 15839 Symmetry analysis of molecular orbitals - initial 15840 ------------------------------------------------- 15841 15842 Numbering of irreducible representations: 15843 15844 1 ag 2 au 3 b1g 4 b1u 5 b2g 15845 6 b2u 7 b3g 8 b3u 15846 15847 Orbital symmetries: 15848 15849 1 ag 2 ag 3 b1u 4 b3u 5 b2u 15850 6 b1u 7 b3u 8 b2u 9 ag 10 ag 15851 11 b2g 12 b3g 13 b1g 14 ag 15 ag 15852 15853 Time after variat. SCF: 51.0 15854 Time prior to 1st pass: 51.0 15855 15856 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 15857 Record size in doubles = 12289 No. of grid_pts per rec = 3070 15858 Max. records in memory = 9 Max. recs in file = ********* 15859 15860 15861 Memory utilization after 1st SCF pass: 15862 Heap Space remaining (MW): 13.00 12995161 15863 Stack Space remaining (MW): 13.11 13106992 15864 15865 convergence iter energy DeltaE RMS-Dens Diis-err time 15866 ---------------- ----- ----------------- --------- --------- --------- ------ 15867 d= 0,ls=0.0,diis 1 -128.9137651062 -1.29D+02 4.24D-03 4.32D-02 51.2 15868 d= 0,ls=0.0,diis 2 -128.9141657877 -4.01D-04 2.30D-03 2.61D-03 51.4 15869 d= 0,ls=0.0,diis 3 -128.9143007586 -1.35D-04 1.07D-03 1.84D-03 51.5 15870 d= 0,ls=0.0,diis 4 -128.9144336017 -1.33D-04 1.32D-05 1.26D-07 51.7 15871 d= 0,ls=0.0,diis 5 -128.9144336155 -1.38D-08 1.96D-06 6.21D-09 51.8 15872 15873 15874 Total DFT energy = -128.914433615458 15875 One electron energy = -182.437559745865 15876 Coulomb energy = 65.977563182739 15877 Exchange-Corr. energy = -12.454437052332 15878 Nuclear repulsion energy = 0.000000000000 15879 15880 Numeric. integr. density = 9.999999374047 15881 15882 Total iterative time = 0.8s 15883 15884 15885 15886 Occupations of the irreducible representations 15887 ---------------------------------------------- 15888 15889 irrep alpha beta 15890 -------- -------- -------- 15891 ag 2.0 2.0 15892 au 0.0 0.0 15893 b1g 0.0 0.0 15894 b1u 1.0 1.0 15895 b2g 0.0 0.0 15896 b2u 1.0 1.0 15897 b3g 0.0 0.0 15898 b3u 1.0 1.0 15899 15900 15901 DFT Final Molecular Orbital Analysis 15902 ------------------------------------ 15903 15904 Vector 1 Occ=2.000000D+00 E=-3.097683D+01 Symmetry=ag 15905 MO Center= -1.1D-19, 4.0D-14, -1.5D-19, r^2= 9.5D-03 15906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15907 ----- ------------ --------------- ----- ------------ --------------- 15908 1 0.999451 5 Ne s 15909 15910 Vector 2 Occ=2.000000D+00 E=-1.461038D+00 Symmetry=ag 15911 MO Center= 1.3D-17, -3.1D-11, -4.5D-17, r^2= 2.7D-01 15912 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15913 ----- ------------ --------------- ----- ------------ --------------- 15914 2 0.571068 5 Ne s 3 0.514587 5 Ne s 15915 1 -0.258950 5 Ne s 15916 15917 Vector 3 Occ=2.000000D+00 E=-5.669492D-01 Symmetry=b1u 15918 MO Center= -9.5D-19, -1.4D-10, 2.3D-17, r^2= 3.5D-01 15919 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15920 ----- ------------ --------------- ----- ------------ --------------- 15921 6 0.804749 5 Ne pz 9 0.329836 5 Ne pz 15922 15923 Vector 4 Occ=2.000000D+00 E=-5.669471D-01 Symmetry=b3u 15924 MO Center= 7.4D-17, -1.4D-10, -1.8D-17, r^2= 3.5D-01 15925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15926 ----- ------------ --------------- ----- ------------ --------------- 15927 4 0.804750 5 Ne px 7 0.329833 5 Ne px 15928 15929 Vector 5 Occ=2.000000D+00 E=-5.669450D-01 Symmetry=b2u 15930 MO Center= -1.2D-17, 8.6D-11, 6.2D-19, r^2= 3.5D-01 15931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15932 ----- ------------ --------------- ----- ------------ --------------- 15933 5 0.804752 5 Ne py 8 0.329831 5 Ne py 15934 15935 Vector 6 Occ=0.000000D+00 E= 8.403985D-01 Symmetry=b1u 15936 MO Center= 1.4D-32, -6.3D-27, -7.7D-18, r^2= 1.1D+00 15937 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15938 ----- ------------ --------------- ----- ------------ --------------- 15939 9 1.076057 5 Ne pz 6 -0.786810 5 Ne pz 15940 15941 Vector 7 Occ=0.000000D+00 E= 8.404056D-01 Symmetry=b3u 15942 MO Center= 9.2D-19, -1.9D-26, -2.3D-33, r^2= 1.1D+00 15943 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15944 ----- ------------ --------------- ----- ------------ --------------- 15945 7 1.076058 5 Ne px 4 -0.786809 5 Ne px 15946 15947 Vector 8 Occ=0.000000D+00 E= 8.404127D-01 Symmetry=b2u 15948 MO Center= -8.0D-28, 6.4D-12, -1.1D-27, r^2= 1.1D+00 15949 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15950 ----- ------------ --------------- ----- ------------ --------------- 15951 8 1.076059 5 Ne py 5 -0.786807 5 Ne py 15952 15953 Vector 9 Occ=0.000000D+00 E= 1.105565D+00 Symmetry=ag 15954 MO Center= 4.0D-17, -6.6D-10, 4.3D-17, r^2= 9.3D-01 15955 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15956 ----- ------------ --------------- ----- ------------ --------------- 15957 3 2.629571 5 Ne s 2 -1.476212 5 Ne s 15958 10 -0.549764 5 Ne dxx 13 -0.549765 5 Ne dyy 15959 15 -0.549763 5 Ne dzz 15960 15961 Vector 10 Occ=0.000000D+00 E= 2.679175D+00 Symmetry=ag 15962 MO Center= -7.6D-18, 4.0D-11, -1.5D-17, r^2= 4.1D-01 15963 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15964 ----- ------------ --------------- ----- ------------ --------------- 15965 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 15966 13 -0.258818 5 Ne dyy 15967 15968 Vector 11 Occ=0.000000D+00 E= 2.679176D+00 Symmetry=b2g 15969 MO Center= 9.5D-19, -5.1D-34, 1.8D-17, r^2= 4.1D-01 15970 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15971 ----- ------------ --------------- ----- ------------ --------------- 15972 12 1.732051 5 Ne dxz 15973 15974 Vector 12 Occ=0.000000D+00 E= 2.679178D+00 Symmetry=b3g 15975 MO Center= -6.5D-27, 1.4D-10, -3.9D-19, r^2= 4.1D-01 15976 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15977 ----- ------------ --------------- ----- ------------ --------------- 15978 14 1.732051 5 Ne dyz 15979 15980 Vector 13 Occ=0.000000D+00 E= 2.679179D+00 Symmetry=b1g 15981 MO Center= 1.4D-17, 1.4D-10, 6.3D-27, r^2= 4.1D-01 15982 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15983 ----- ------------ --------------- ----- ------------ --------------- 15984 11 1.732051 5 Ne dxy 15985 15986 Vector 14 Occ=0.000000D+00 E= 2.679180D+00 Symmetry=ag 15987 MO Center= -1.2D-16, 5.6D-10, 2.0D-18, r^2= 4.1D-01 15988 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15989 ----- ------------ --------------- ----- ------------ --------------- 15990 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx 15991 15 -0.258820 5 Ne dzz 15992 15993 Vector 15 Occ=0.000000D+00 E= 4.863276D+00 Symmetry=ag 15994 MO Center= -5.4D-20, 3.9D-12, -1.9D-19, r^2= 5.6D-01 15995 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 15996 ----- ------------ --------------- ----- ------------ --------------- 15997 3 2.645033 5 Ne s 10 -1.415035 5 Ne dxx 15998 13 -1.415036 5 Ne dyy 15 -1.415035 5 Ne dzz 15999 1 -0.439472 5 Ne s 2 0.396827 5 Ne s 16000 16001 16002 center of mass 16003 -------------- 16004 x = 0.00000000 y = 0.00000000 z = 0.00000000 16005 16006 moments of inertia (a.u.) 16007 ------------------ 16008 0.000000000000 0.000000000000 0.000000000000 16009 0.000000000000 0.000000000000 0.000000000000 16010 0.000000000000 0.000000000000 0.000000000000 16011 16012 Multipole analysis of the density 16013 --------------------------------- 16014 16015 L x y z total alpha beta nuclear 16016 - - - - ----- ----- ---- ------- 16017 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 16018 16019 1 1 0 0 0.000000 0.000000 0.000000 0.000000 16020 1 0 1 0 0.000000 0.000000 0.000000 0.000000 16021 1 0 0 1 0.000000 0.000000 0.000000 0.000000 16022 16023 2 2 0 0 -3.195054 -1.597527 -1.597527 0.000000 16024 2 1 1 0 0.000000 0.000000 0.000000 0.000000 16025 2 1 0 1 0.000000 0.000000 0.000000 0.000000 16026 2 0 2 0 -3.195048 -1.597524 -1.597524 0.000000 16027 2 0 1 1 0.000000 0.000000 0.000000 0.000000 16028 2 0 0 2 -3.195059 -1.597530 -1.597530 0.000000 16029 16030 NWChem TDDFT Module 16031 ------------------- 16032 16033 16034 General Information 16035 ------------------- 16036 No. of orbitals : 30 16037 Alpha orbitals : 15 16038 Beta orbitals : 15 16039 Alpha frozen cores : 0 16040 Beta frozen cores : 0 16041 Alpha frozen virtuals : 0 16042 Beta frozen virtuals : 0 16043 Spin multiplicity : 1 16044 Number of AO functions : 15 16045 Use of symmetry is : off 16046 Symmetry adaption is : on 16047 Schwarz screening : 0.10D-07 16048 16049 XC Information 16050 -------------- 16051 Becke 1997-1 Method XC Potential 16052 Hartree-Fock (Exact) Exchange 0.21 16053 Becke 1997-1 Exchange Functional 1.00 16054 Becke 1997-1 Correlation Potential 1.00 16055 16056 TDDFT Information 16057 ----------------- 16058 Calculation type : Tamm-Dancoff TDDFT 16059 Wavefunction type : Restricted singlets & triplets 16060 No. of electrons : 10 16061 Alpha electrons : 5 16062 Beta electrons : 5 16063 No. of roots : 1 16064 Max subspacesize : 4200 16065 Max iterations : 100 16066 Target root : 1 16067 Target symmetry : none 16068 Symmetry restriction : off 16069 Algorithm : Optimal 16070 Davidson threshold : 0.10D-03 16071 16072 Memory Information 16073 ------------------ 16074 Available GA space size is 26214175 doubles 16075 Available MA space size is 26213013 doubles 16076 Length of a trial vector is 50 16077 Algorithm : Incore multiple tensor contraction 16078 Estimated peak GA usage is 632525 doubles 16079 Estimated peak MA usage is 600 doubles 16080 16081 1 smallest eigenvalue differences (eV) 16082-------------------------------------------------------- 16083 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 16084-------------------------------------------------------- 16085 1 1 5 6 b3g -0.567 0.840 38.296 16086-------------------------------------------------------- 16087 16088 Entering Davidson iterations 16089 Restricted singlet excited states 16090 16091 Iter NTrls NConv DeltaV DeltaE Time 16092 ---- ------ ------ --------- --------- --------- 16093 1 1 0 0.15E-01 0.10+100 0.3 16094 2 2 0 0.20E-01 0.43E-03 0.3 16095 3 3 0 0.64E-03 0.32E-02 0.3 16096 4 4 1 0.13E-07 0.13E-07 0.3 16097 ---- ------ ------ --------- --------- --------- 16098 Convergence criterion met 16099 16100 Ground state ag -128.914433615458 a.u. 16101 16102 ---------------------------------------------------------------------------- 16103 Root 1 singlet b3g 1.278079458 a.u. 34.7783 eV 16104 ---------------------------------------------------------------------------- 16105 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 16106 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 16107 Transition Moments YY 0.00000 YZ 0.00078 ZZ 0.00000 16108 Dipole Oscillator Strength 0.00000 16109 16110 Occ. 3 b1u --- Virt. 8 b2u 0.70618 16111 Occ. 5 b2u --- Virt. 6 b1u -0.70803 16112 16113 Target root = 1 16114 Target symmetry = none 16115 Ground state energy = -128.914433615458 16116 Excitation energy = 1.278079458379 16117 Excited state energy = -127.636354157079 16118 16119 16120 1 smallest eigenvalue differences (eV) 16121-------------------------------------------------------- 16122 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 16123-------------------------------------------------------- 16124 1 1 5 6 b3g -0.567 0.840 38.296 16125-------------------------------------------------------- 16126 16127 Entering Davidson iterations 16128 Restricted triplet excited states 16129 16130 Iter NTrls NConv DeltaV DeltaE Time 16131 ---- ------ ------ --------- --------- --------- 16132 1 1 0 0.20E-01 0.10+100 0.3 16133 2 2 0 0.30E-01 0.18E-01 0.3 16134 3 3 0 0.13E-02 0.23E-03 0.3 16135 4 4 1 0.43E-09 0.51E-07 0.3 16136 ---- ------ ------ --------- --------- --------- 16137 Convergence criterion met 16138 16139 Ground state ag -128.914433615458 a.u. 16140 16141 ---------------------------------------------------------------------------- 16142 Root 1 triplet b3g 1.240685241 a.u. 33.7608 eV 16143 ---------------------------------------------------------------------------- 16144 Transition Moments Spin forbidden 16145 Oscillator Strength Spin forbidden 16146 16147 Occ. 3 b1u --- Virt. 8 b2u -0.70692 16148 Occ. 5 b2u --- Virt. 6 b1u -0.70729 16149 16150 Target root = 1 16151 Target symmetry = none 16152 Ground state energy = -128.914433615458 16153 Excitation energy = 1.240685240824 16154 Excited state energy = -127.673748374635 16155 16156 16157 Task times cpu: 3.0s wall: 3.0s 16158 16159 16160 NWChem Input Module 16161 ------------------- 16162 16163 16164 16165 NWChem DFT Module 16166 ----------------- 16167 16168 16169 16170 16171 Summary of "ao basis" -> "ao basis" (cartesian) 16172 ------------------------------------------------------------------------------ 16173 Tag Description Shells Functions and Types 16174 ---------------- ------------------------------ ------ --------------------- 16175 Ne user specified 6 15 3s2p1d 16176 16177 16178 Symmetry analysis of basis 16179 -------------------------- 16180 16181 ag 6 16182 au 0 16183 b1g 1 16184 b1u 2 16185 b2g 1 16186 b2u 2 16187 b3g 1 16188 b3u 2 16189 16190 Caching 1-el integrals 16191 16192 General Information 16193 ------------------- 16194 SCF calculation type: DFT 16195 Wavefunction type: closed shell. 16196 No. of atoms : 5 16197 No. of electrons : 10 16198 Alpha electrons : 5 16199 Beta electrons : 5 16200 Charge : 0 16201 Spin multiplicity: 1 16202 Use of symmetry is: off; symmetry adaption is: on 16203 Maximum number of iterations: 30 16204 AO basis - number of functions: 15 16205 number of shells: 6 16206 Convergence on energy requested: 1.00D-06 16207 Convergence on density requested: 1.00D-05 16208 Convergence on gradient requested: 5.00D-04 16209 16210 XC Information 16211 -------------- 16212 Becke 97-2 Method XC Functional 16213 Hartree-Fock (Exact) Exchange 0.210 16214 Becke 1997-2 Exchange Functional 1.000 16215 Becke 1997-2 Correlation Potential 1.000 16216 16217 Grid Information 16218 ---------------- 16219 Grid used for XC integration: medium 16220 Radial quadrature: Mura-Knowles 16221 Angular quadrature: Lebedev. 16222 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 16223 --- ---------- --------- --------- --------- 16224 bq 0.00 0 0.0 0 16225 Ne 0.50 49 3.0 434 16226 Grid pruning is: on 16227 Number of quadrature shells: 49 16228 Spatial weights used: Erf1 16229 16230 Convergence Information 16231 ----------------------- 16232 Convergence aids based upon iterative change in 16233 total energy or number of iterations. 16234 Levelshifting, if invoked, occurs when the 16235 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 16236 DIIS, if invoked, will attempt to extrapolate 16237 using up to (NFOCK): 10 stored Fock matrices. 16238 16239 Damping( 0%) Levelshifting(0.5) DIIS 16240 --------------- ------------------- --------------- 16241 dE on: start ASAP start 16242 dE off: 2 iters 30 iters 30 iters 16243 16244 16245 Screening Tolerance Information 16246 ------------------------------- 16247 Density screening/tol_rho: 1.00D-10 16248 AO Gaussian exp screening on grid/accAOfunc: 14 16249 CD Gaussian exp screening on grid/accCDfunc: 20 16250 XC Gaussian exp screening on grid/accXCfunc: 20 16251 Schwarz screening/accCoul: 1.00D-08 16252 16253 16254 Superposition of Atomic Density Guess 16255 ------------------------------------- 16256 16257 Sum of atomic energies: -128.50462544 16258 16259 Non-variational initial energy 16260 ------------------------------ 16261 16262 Total energy = -128.504625 16263 1-e energy = -182.542959 16264 2-e energy = 54.038334 16265 HOMO = -0.852608 16266 LUMO = 1.078252 16267 16268 16269 Symmetry analysis of molecular orbitals - initial 16270 ------------------------------------------------- 16271 16272 Numbering of irreducible representations: 16273 16274 1 ag 2 au 3 b1g 4 b1u 5 b2g 16275 6 b2u 7 b3g 8 b3u 16276 16277 Orbital symmetries: 16278 16279 1 ag 2 ag 3 b1u 4 b3u 5 b2u 16280 6 b1u 7 b3u 8 b2u 9 ag 10 ag 16281 11 b2g 12 b3g 13 b1g 14 ag 15 ag 16282 16283 Time after variat. SCF: 54.1 16284 Time prior to 1st pass: 54.1 16285 16286 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 16287 Record size in doubles = 12289 No. of grid_pts per rec = 3070 16288 Max. records in memory = 9 Max. recs in file = ********* 16289 16290 16291 Memory utilization after 1st SCF pass: 16292 Heap Space remaining (MW): 13.00 12995161 16293 Stack Space remaining (MW): 13.11 13106992 16294 16295 convergence iter energy DeltaE RMS-Dens Diis-err time 16296 ---------------- ----- ----------------- --------- --------- --------- ------ 16297 d= 0,ls=0.0,diis 1 -128.9196236320 -1.29D+02 2.49D-03 4.20D-02 54.2 16298 d= 0,ls=0.0,diis 2 -128.9200085178 -3.85D-04 3.43D-04 4.80D-05 54.4 16299 d= 0,ls=0.0,diis 3 -128.9201748414 -1.66D-04 1.93D-04 6.48D-05 54.6 16300 d= 0,ls=0.0,diis 4 -128.9201797451 -4.90D-06 1.89D-05 3.74D-07 54.7 16301 d= 0,ls=0.0,diis 5 -128.9201797845 -3.95D-08 2.68D-06 5.50D-09 54.9 16302 16303 16304 Total DFT energy = -128.920179784530 16305 One electron energy = -182.533090610317 16306 Coulomb energy = 66.086962632472 16307 Exchange-Corr. energy = -12.474051806686 16308 Nuclear repulsion energy = 0.000000000000 16309 16310 Numeric. integr. density = 9.999999384767 16311 16312 Total iterative time = 0.8s 16313 16314 16315 16316 Occupations of the irreducible representations 16317 ---------------------------------------------- 16318 16319 irrep alpha beta 16320 -------- -------- -------- 16321 ag 2.0 2.0 16322 au 0.0 0.0 16323 b1g 0.0 0.0 16324 b1u 1.0 1.0 16325 b2g 0.0 0.0 16326 b2u 1.0 1.0 16327 b3g 0.0 0.0 16328 b3u 1.0 1.0 16329 16330 16331 DFT Final Molecular Orbital Analysis 16332 ------------------------------------ 16333 16334 Vector 1 Occ=2.000000D+00 E=-3.096300D+01 Symmetry=ag 16335 MO Center= 7.1D-20, 6.6D-13, 1.7D-20, r^2= 9.5D-03 16336 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16337 ----- ------------ --------------- ----- ------------ --------------- 16338 1 0.999401 5 Ne s 16339 16340 Vector 2 Occ=2.000000D+00 E=-1.465915D+00 Symmetry=ag 16341 MO Center= -3.4D-17, 5.5D-10, -5.9D-17, r^2= 2.7D-01 16342 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16343 ----- ------------ --------------- ----- ------------ --------------- 16344 2 0.572589 5 Ne s 3 0.509779 5 Ne s 16345 1 -0.258747 5 Ne s 16346 16347 Vector 3 Occ=2.000000D+00 E=-5.700311D-01 Symmetry=b1u 16348 MO Center= -5.7D-18, -9.6D-11, 9.1D-17, r^2= 3.5D-01 16349 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16350 ----- ------------ --------------- ----- ------------ --------------- 16351 6 0.806844 5 Ne pz 9 0.326965 5 Ne pz 16352 16353 Vector 4 Occ=2.000000D+00 E=-5.700290D-01 Symmetry=b3u 16354 MO Center= 8.7D-17, -9.6D-11, -2.0D-17, r^2= 3.5D-01 16355 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16356 ----- ------------ --------------- ----- ------------ --------------- 16357 4 0.806845 5 Ne px 7 0.326963 5 Ne px 16358 16359 Vector 5 Occ=2.000000D+00 E=-5.700269D-01 Symmetry=b2u 16360 MO Center= 7.9D-19, -3.9D-10, 7.8D-18, r^2= 3.5D-01 16361 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16362 ----- ------------ --------------- ----- ------------ --------------- 16363 5 0.806847 5 Ne py 8 0.326960 5 Ne py 16364 16365 Vector 6 Occ=0.000000D+00 E= 8.488317D-01 Symmetry=b1u 16366 MO Center= 9.1D-18, -4.3D-10, -4.9D-16, r^2= 1.1D+00 16367 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16368 ----- ------------ --------------- ----- ------------ --------------- 16369 9 1.076933 5 Ne pz 6 -0.784662 5 Ne pz 16370 16371 Vector 7 Occ=0.000000D+00 E= 8.488389D-01 Symmetry=b3u 16372 MO Center= -1.3D-16, -4.3D-10, 1.1D-17, r^2= 1.1D+00 16373 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16374 ----- ------------ --------------- ----- ------------ --------------- 16375 7 1.076934 5 Ne px 4 -0.784660 5 Ne px 16376 16377 Vector 8 Occ=0.000000D+00 E= 8.488460D-01 Symmetry=b2u 16378 MO Center= -8.1D-22, 2.9D-11, 1.0D-21, r^2= 1.1D+00 16379 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16380 ----- ------------ --------------- ----- ------------ --------------- 16381 8 1.076934 5 Ne py 5 -0.784658 5 Ne py 16382 16383 Vector 9 Occ=0.000000D+00 E= 1.111849D+00 Symmetry=ag 16384 MO Center= 1.1D-16, -9.0D-10, 4.9D-16, r^2= 9.3D-01 16385 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16386 ----- ------------ --------------- ----- ------------ --------------- 16387 3 2.623813 5 Ne s 2 -1.476478 5 Ne s 16388 10 -0.546351 5 Ne dxx 13 -0.546353 5 Ne dyy 16389 15 -0.546350 5 Ne dzz 16390 16391 Vector 10 Occ=0.000000D+00 E= 2.672562D+00 Symmetry=ag 16392 MO Center= -3.0D-18, 4.7D-11, -8.3D-18, r^2= 4.1D-01 16393 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16394 ----- ------------ --------------- ----- ------------ --------------- 16395 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 16396 13 -0.258818 5 Ne dyy 16397 16398 Vector 11 Occ=0.000000D+00 E= 2.672562D+00 Symmetry=b2g 16399 MO Center= -3.4D-18, 9.3D-27, 8.8D-18, r^2= 4.1D-01 16400 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16401 ----- ------------ --------------- ----- ------------ --------------- 16402 12 1.732051 5 Ne dxz 16403 16404 Vector 12 Occ=0.000000D+00 E= 2.672564D+00 Symmetry=b3g 16405 MO Center= 1.8D-28, 5.3D-10, -7.8D-18, r^2= 4.1D-01 16406 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16407 ----- ------------ --------------- ----- ------------ --------------- 16408 14 1.732051 5 Ne dyz 16409 16410 Vector 13 Occ=0.000000D+00 E= 2.672566D+00 Symmetry=b1g 16411 MO Center= -8.2D-19, 5.3D-10, -1.6D-29, r^2= 4.1D-01 16412 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16413 ----- ------------ --------------- ----- ------------ --------------- 16414 11 1.732051 5 Ne dxy 16415 16416 Vector 14 Occ=0.000000D+00 E= 2.672566D+00 Symmetry=ag 16417 MO Center= -4.6D-17, 6.6D-10, -2.2D-17, r^2= 4.1D-01 16418 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16419 ----- ------------ --------------- ----- ------------ --------------- 16420 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx 16421 15 -0.258820 5 Ne dzz 16422 16423 Vector 15 Occ=0.000000D+00 E= 4.863973D+00 Symmetry=ag 16424 MO Center= 1.1D-17, 4.9D-12, 1.4D-18, r^2= 5.6D-01 16425 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16426 ----- ------------ --------------- ----- ------------ --------------- 16427 3 2.651675 5 Ne s 10 -1.416351 5 Ne dxx 16428 13 -1.416351 5 Ne dyy 15 -1.416350 5 Ne dzz 16429 1 -0.439696 5 Ne s 2 0.393633 5 Ne s 16430 16431 16432 center of mass 16433 -------------- 16434 x = 0.00000000 y = 0.00000000 z = 0.00000000 16435 16436 moments of inertia (a.u.) 16437 ------------------ 16438 0.000000000000 0.000000000000 0.000000000000 16439 0.000000000000 0.000000000000 0.000000000000 16440 0.000000000000 0.000000000000 0.000000000000 16441 16442 Multipole analysis of the density 16443 --------------------------------- 16444 16445 L x y z total alpha beta nuclear 16446 - - - - ----- ----- ---- ------- 16447 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 16448 16449 1 1 0 0 0.000000 0.000000 0.000000 0.000000 16450 1 0 1 0 0.000000 0.000000 0.000000 0.000000 16451 1 0 0 1 0.000000 0.000000 0.000000 0.000000 16452 16453 2 2 0 0 -3.177758 -1.588879 -1.588879 0.000000 16454 2 1 1 0 0.000000 0.000000 0.000000 0.000000 16455 2 1 0 1 0.000000 0.000000 0.000000 0.000000 16456 2 0 2 0 -3.177752 -1.588876 -1.588876 0.000000 16457 2 0 1 1 0.000000 0.000000 0.000000 0.000000 16458 2 0 0 2 -3.177764 -1.588882 -1.588882 0.000000 16459 16460 NWChem TDDFT Module 16461 ------------------- 16462 16463 16464 General Information 16465 ------------------- 16466 No. of orbitals : 30 16467 Alpha orbitals : 15 16468 Beta orbitals : 15 16469 Alpha frozen cores : 0 16470 Beta frozen cores : 0 16471 Alpha frozen virtuals : 0 16472 Beta frozen virtuals : 0 16473 Spin multiplicity : 1 16474 Number of AO functions : 15 16475 Use of symmetry is : off 16476 Symmetry adaption is : on 16477 Schwarz screening : 0.10D-07 16478 16479 XC Information 16480 -------------- 16481 Becke 97-2 Method XC Functional 16482 Hartree-Fock (Exact) Exchange 0.21 16483 Becke 1997-2 Exchange Functional 1.00 16484 Becke 1997-2 Correlation Potential 1.00 16485 16486 TDDFT Information 16487 ----------------- 16488 Calculation type : Tamm-Dancoff TDDFT 16489 Wavefunction type : Restricted singlets & triplets 16490 No. of electrons : 10 16491 Alpha electrons : 5 16492 Beta electrons : 5 16493 No. of roots : 1 16494 Max subspacesize : 4200 16495 Max iterations : 100 16496 Target root : 1 16497 Target symmetry : none 16498 Symmetry restriction : off 16499 Algorithm : Optimal 16500 Davidson threshold : 0.10D-03 16501 16502 Memory Information 16503 ------------------ 16504 Available GA space size is 26214175 doubles 16505 Available MA space size is 26213013 doubles 16506 Length of a trial vector is 50 16507 Algorithm : Incore multiple tensor contraction 16508 Estimated peak GA usage is 632525 doubles 16509 Estimated peak MA usage is 600 doubles 16510 16511 1 smallest eigenvalue differences (eV) 16512-------------------------------------------------------- 16513 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 16514-------------------------------------------------------- 16515 1 1 5 6 b3g -0.570 0.849 38.609 16516-------------------------------------------------------- 16517 16518 Entering Davidson iterations 16519 Restricted singlet excited states 16520 16521 Iter NTrls NConv DeltaV DeltaE Time 16522 ---- ------ ------ --------- --------- --------- 16523 1 1 0 0.15E-01 0.10+100 0.3 16524 2 2 0 0.24E-02 0.10E-03 0.3 16525 3 3 0 0.22E-02 0.11E-02 0.3 16526 4 4 1 0.11E-06 0.15E-06 0.3 16527 ---- ------ ------ --------- --------- --------- 16528 Convergence criterion met 16529 16530 Ground state ag -128.920179784530 a.u. 16531 16532 ---------------------------------------------------------------------------- 16533 Root 1 singlet b3g 1.289716517 a.u. 35.0950 eV 16534 ---------------------------------------------------------------------------- 16535 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 16536 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 16537 Transition Moments YY 0.00000 YZ -0.00246 ZZ 0.00000 16538 Dipole Oscillator Strength 0.00000 16539 16540 Occ. 3 b1u --- Virt. 8 b2u -0.70418 16541 Occ. 5 b2u --- Virt. 6 b1u 0.71002 16542 16543 Target root = 1 16544 Target symmetry = none 16545 Ground state energy = -128.920179784530 16546 Excitation energy = 1.289716517115 16547 Excited state energy = -127.630463267415 16548 16549 16550 1 smallest eigenvalue differences (eV) 16551-------------------------------------------------------- 16552 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 16553-------------------------------------------------------- 16554 1 1 5 6 b3g -0.570 0.849 38.609 16555-------------------------------------------------------- 16556 16557 Entering Davidson iterations 16558 Restricted triplet excited states 16559 16560 Iter NTrls NConv DeltaV DeltaE Time 16561 ---- ------ ------ --------- --------- --------- 16562 1 1 0 0.20E-01 0.10+100 0.3 16563 2 2 0 0.28E-01 0.19E-01 0.3 16564 3 3 0 0.12E-02 0.21E-03 0.3 16565 4 4 1 0.57E-09 0.48E-07 0.3 16566 ---- ------ ------ --------- --------- --------- 16567 Convergence criterion met 16568 16569 Ground state ag -128.920179784530 a.u. 16570 16571 ---------------------------------------------------------------------------- 16572 Root 1 triplet b3g 1.251542226 a.u. 34.0562 eV 16573 ---------------------------------------------------------------------------- 16574 Transition Moments Spin forbidden 16575 Oscillator Strength Spin forbidden 16576 16577 Occ. 3 b1u --- Virt. 8 b2u -0.70692 16578 Occ. 5 b2u --- Virt. 6 b1u -0.70728 16579 16580 Target root = 1 16581 Target symmetry = none 16582 Ground state energy = -128.920179784530 16583 Excitation energy = 1.251542225609 16584 Excited state energy = -127.668637558921 16585 16586 16587 Task times cpu: 3.0s wall: 3.0s 16588 16589 16590 NWChem Input Module 16591 ------------------- 16592 16593 16594 16595 NWChem DFT Module 16596 ----------------- 16597 16598 16599 16600 16601 Summary of "ao basis" -> "ao basis" (cartesian) 16602 ------------------------------------------------------------------------------ 16603 Tag Description Shells Functions and Types 16604 ---------------- ------------------------------ ------ --------------------- 16605 Ne user specified 6 15 3s2p1d 16606 16607 16608 Symmetry analysis of basis 16609 -------------------------- 16610 16611 ag 6 16612 au 0 16613 b1g 1 16614 b1u 2 16615 b2g 1 16616 b2u 2 16617 b3g 1 16618 b3u 2 16619 16620 Caching 1-el integrals 16621 16622 General Information 16623 ------------------- 16624 SCF calculation type: DFT 16625 Wavefunction type: closed shell. 16626 No. of atoms : 5 16627 No. of electrons : 10 16628 Alpha electrons : 5 16629 Beta electrons : 5 16630 Charge : 0 16631 Spin multiplicity: 1 16632 Use of symmetry is: off; symmetry adaption is: on 16633 Maximum number of iterations: 30 16634 AO basis - number of functions: 15 16635 number of shells: 6 16636 Convergence on energy requested: 1.00D-06 16637 Convergence on density requested: 1.00D-05 16638 Convergence on gradient requested: 5.00D-04 16639 16640 XC Information 16641 -------------- 16642 Becke 97-3 Method XC Functional 16643 Hartree-Fock (Exact) Exchange 0.269 16644 Becke 1997-3 Exchange Functional 1.000 16645 Becke 1997-3 Correlation Potential 1.000 16646 16647 Grid Information 16648 ---------------- 16649 Grid used for XC integration: medium 16650 Radial quadrature: Mura-Knowles 16651 Angular quadrature: Lebedev. 16652 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 16653 --- ---------- --------- --------- --------- 16654 bq 0.00 0 0.0 0 16655 Ne 0.50 49 3.0 434 16656 Grid pruning is: on 16657 Number of quadrature shells: 49 16658 Spatial weights used: Erf1 16659 16660 Convergence Information 16661 ----------------------- 16662 Convergence aids based upon iterative change in 16663 total energy or number of iterations. 16664 Levelshifting, if invoked, occurs when the 16665 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 16666 DIIS, if invoked, will attempt to extrapolate 16667 using up to (NFOCK): 10 stored Fock matrices. 16668 16669 Damping( 0%) Levelshifting(0.5) DIIS 16670 --------------- ------------------- --------------- 16671 dE on: start ASAP start 16672 dE off: 2 iters 30 iters 30 iters 16673 16674 16675 Screening Tolerance Information 16676 ------------------------------- 16677 Density screening/tol_rho: 1.00D-10 16678 AO Gaussian exp screening on grid/accAOfunc: 14 16679 CD Gaussian exp screening on grid/accCDfunc: 20 16680 XC Gaussian exp screening on grid/accXCfunc: 20 16681 Schwarz screening/accCoul: 1.00D-08 16682 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 = -0.852608 16696 LUMO = 1.078252 16697 16698 16699 Symmetry analysis of molecular orbitals - initial 16700 ------------------------------------------------- 16701 16702 Numbering of irreducible representations: 16703 16704 1 ag 2 au 3 b1g 4 b1u 5 b2g 16705 6 b2u 7 b3g 8 b3u 16706 16707 Orbital symmetries: 16708 16709 1 ag 2 ag 3 b1u 4 b3u 5 b2u 16710 6 b1u 7 b3u 8 b2u 9 ag 10 ag 16711 11 b2g 12 b3g 13 b1g 14 ag 15 ag 16712 16713 Time after variat. SCF: 57.1 16714 Time prior to 1st pass: 57.1 16715 16716 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 16717 Record size in doubles = 12289 No. of grid_pts per rec = 3070 16718 Max. records in memory = 9 Max. recs in file = ********* 16719 16720 16721 Memory utilization after 1st SCF pass: 16722 Heap Space remaining (MW): 13.00 12995161 16723 Stack Space remaining (MW): 13.11 13106992 16724 16725 convergence iter energy DeltaE RMS-Dens Diis-err time 16726 ---------------- ----- ----------------- --------- --------- --------- ------ 16727 d= 0,ls=0.0,diis 1 -128.9123776908 -1.29D+02 4.04D-03 3.69D-02 57.3 16728 d= 0,ls=0.0,diis 2 -128.9127397202 -3.62D-04 2.12D-03 2.33D-03 57.5 16729 d= 0,ls=0.0,diis 3 -128.9132177035 -4.78D-04 9.73D-04 1.52D-03 57.7 16730 d= 0,ls=0.0,diis 4 -128.9133289075 -1.11D-04 3.11D-05 5.82D-07 57.9 16731 d= 0,ls=0.0,diis 5 -128.9133289676 -6.01D-08 5.83D-06 4.86D-08 58.2 16732 16733 16734 Total DFT energy = -128.913328967642 16735 One electron energy = -182.435152793769 16736 Coulomb energy = 65.975336340792 16737 Exchange-Corr. energy = -12.453512514665 16738 Nuclear repulsion energy = 0.000000000000 16739 16740 Numeric. integr. density = 9.999999372729 16741 16742 Total iterative time = 1.0s 16743 16744 16745 16746 Occupations of the irreducible representations 16747 ---------------------------------------------- 16748 16749 irrep alpha beta 16750 -------- -------- -------- 16751 ag 2.0 2.0 16752 au 0.0 0.0 16753 b1g 0.0 0.0 16754 b1u 1.0 1.0 16755 b2g 0.0 0.0 16756 b2u 1.0 1.0 16757 b3g 0.0 0.0 16758 b3u 1.0 1.0 16759 16760 16761 DFT Final Molecular Orbital Analysis 16762 ------------------------------------ 16763 16764 Vector 1 Occ=2.000000D+00 E=-3.110750D+01 Symmetry=ag 16765 MO Center= 1.5D-19, 9.0D-13, -8.5D-20, r^2= 9.5D-03 16766 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16767 ----- ------------ --------------- ----- ------------ --------------- 16768 1 0.999527 5 Ne s 16769 16770 Vector 2 Occ=2.000000D+00 E=-1.502344D+00 Symmetry=ag 16771 MO Center= -2.4D-18, 7.4D-10, -1.1D-17, r^2= 2.7D-01 16772 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16773 ----- ------------ --------------- ----- ------------ --------------- 16774 2 0.572321 5 Ne s 3 0.513194 5 Ne s 16775 1 -0.259021 5 Ne s 16776 16777 Vector 3 Occ=2.000000D+00 E=-5.929074D-01 Symmetry=b1u 16778 MO Center= 1.1D-17, -1.9D-10, 1.6D-16, r^2= 3.5D-01 16779 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16780 ----- ------------ --------------- ----- ------------ --------------- 16781 6 0.804497 5 Ne pz 9 0.330179 5 Ne pz 16782 16783 Vector 4 Occ=2.000000D+00 E=-5.929053D-01 Symmetry=b3u 16784 MO Center= 4.4D-18, -1.1D-27, -4.9D-27, r^2= 3.5D-01 16785 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16786 ----- ------------ --------------- ----- ------------ --------------- 16787 4 0.804499 5 Ne px 7 0.330177 5 Ne px 16788 16789 Vector 5 Occ=2.000000D+00 E=-5.929032D-01 Symmetry=b2u 16790 MO Center= -2.3D-17, -4.9D-10, -3.6D-17, r^2= 3.5D-01 16791 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16792 ----- ------------ --------------- ----- ------------ --------------- 16793 5 0.804500 5 Ne py 8 0.330175 5 Ne py 16794 16795 Vector 6 Occ=0.000000D+00 E= 8.503757D-01 Symmetry=b1u 16796 MO Center= -4.1D-18, -7.7D-10, -9.9D-16, r^2= 1.1D+00 16797 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16798 ----- ------------ --------------- ----- ------------ --------------- 16799 9 1.075952 5 Ne pz 6 -0.787068 5 Ne pz 16800 16801 Vector 7 Occ=0.000000D+00 E= 8.503828D-01 Symmetry=b3u 16802 MO Center= 3.9D-16, -7.7D-10, -4.1D-18, r^2= 1.1D+00 16803 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16804 ----- ------------ --------------- ----- ------------ --------------- 16805 7 1.075953 5 Ne px 4 -0.787066 5 Ne px 16806 16807 Vector 8 Occ=0.000000D+00 E= 8.503900D-01 Symmetry=b2u 16808 MO Center= -4.8D-21, 4.4D-11, 9.6D-22, r^2= 1.1D+00 16809 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16810 ----- ------------ --------------- ----- ------------ --------------- 16811 8 1.075953 5 Ne py 5 -0.787064 5 Ne py 16812 16813 Vector 9 Occ=0.000000D+00 E= 1.109484D+00 Symmetry=ag 16814 MO Center= -3.8D-16, -1.6D-09, 9.2D-16, r^2= 9.3D-01 16815 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16816 ----- ------------ --------------- ----- ------------ --------------- 16817 3 2.641953 5 Ne s 2 -1.473950 5 Ne s 16818 10 -0.556179 5 Ne dxx 13 -0.556180 5 Ne dyy 16819 15 -0.556177 5 Ne dzz 16820 16821 Vector 10 Occ=0.000000D+00 E= 2.703533D+00 Symmetry=ag 16822 MO Center= -1.2D-17, 8.9D-11, -8.0D-17, r^2= 4.1D-01 16823 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16824 ----- ------------ --------------- ----- ------------ --------------- 16825 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 16826 13 -0.258819 5 Ne dyy 16827 16828 Vector 11 Occ=0.000000D+00 E= 2.703533D+00 Symmetry=b2g 16829 MO Center= -6.9D-18, -8.8D-29, 4.2D-18, r^2= 4.1D-01 16830 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16831 ----- ------------ --------------- ----- ------------ --------------- 16832 12 1.732051 5 Ne dxz 16833 16834 Vector 12 Occ=0.000000D+00 E= 2.703535D+00 Symmetry=b3g 16835 MO Center= -1.8D-19, 9.6D-10, 3.6D-17, r^2= 4.1D-01 16836 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16837 ----- ------------ --------------- ----- ------------ --------------- 16838 14 1.732051 5 Ne dyz 16839 16840 Vector 13 Occ=0.000000D+00 E= 2.703537D+00 Symmetry=b1g 16841 MO Center= 2.3D-17, 7.7D-10, -1.3D-19, r^2= 4.1D-01 16842 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16843 ----- ------------ --------------- ----- ------------ --------------- 16844 11 1.732051 5 Ne dxy 16845 16846 Vector 14 Occ=0.000000D+00 E= 2.703537D+00 Symmetry=ag 16847 MO Center= 4.5D-18, 1.2D-09, 4.1D-19, r^2= 4.1D-01 16848 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16849 ----- ------------ --------------- ----- ------------ --------------- 16850 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx 16851 15 -0.258819 5 Ne dzz 16852 16853 Vector 15 Occ=0.000000D+00 E= 4.895060D+00 Symmetry=ag 16854 MO Center= -8.5D-19, 1.5D-11, 8.0D-18, r^2= 5.5D-01 16855 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 16856 ----- ------------ --------------- ----- ------------ --------------- 16857 3 2.632937 5 Ne s 10 -1.412526 5 Ne dxx 16858 13 -1.412526 5 Ne dyy 15 -1.412525 5 Ne dzz 16859 1 -0.439274 5 Ne s 2 0.403380 5 Ne s 16860 16861 16862 center of mass 16863 -------------- 16864 x = 0.00000000 y = 0.00000000 z = 0.00000000 16865 16866 moments of inertia (a.u.) 16867 ------------------ 16868 0.000000000000 0.000000000000 0.000000000000 16869 0.000000000000 0.000000000000 0.000000000000 16870 0.000000000000 0.000000000000 0.000000000000 16871 16872 Multipole analysis of the density 16873 --------------------------------- 16874 16875 L x y z total alpha beta nuclear 16876 - - - - ----- ----- ---- ------- 16877 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 16878 16879 1 1 0 0 0.000000 0.000000 0.000000 0.000000 16880 1 0 1 0 0.000000 0.000000 0.000000 0.000000 16881 1 0 0 1 0.000000 0.000000 0.000000 0.000000 16882 16883 2 2 0 0 -3.195963 -1.597982 -1.597982 0.000000 16884 2 1 1 0 0.000000 0.000000 0.000000 0.000000 16885 2 1 0 1 0.000000 0.000000 0.000000 0.000000 16886 2 0 2 0 -3.195957 -1.597979 -1.597979 0.000000 16887 2 0 1 1 0.000000 0.000000 0.000000 0.000000 16888 2 0 0 2 -3.195969 -1.597985 -1.597985 0.000000 16889 16890 NWChem TDDFT Module 16891 ------------------- 16892 16893 16894 General Information 16895 ------------------- 16896 No. of orbitals : 30 16897 Alpha orbitals : 15 16898 Beta orbitals : 15 16899 Alpha frozen cores : 0 16900 Beta frozen cores : 0 16901 Alpha frozen virtuals : 0 16902 Beta frozen virtuals : 0 16903 Spin multiplicity : 1 16904 Number of AO functions : 15 16905 Use of symmetry is : off 16906 Symmetry adaption is : on 16907 Schwarz screening : 0.10D-07 16908 16909 XC Information 16910 -------------- 16911 Becke 97-3 Method XC Functional 16912 Hartree-Fock (Exact) Exchange 0.27 16913 Becke 1997-3 Exchange Functional 1.00 16914 Becke 1997-3 Correlation Potential 1.00 16915 16916 TDDFT Information 16917 ----------------- 16918 Calculation type : Tamm-Dancoff TDDFT 16919 Wavefunction type : Restricted singlets & triplets 16920 No. of electrons : 10 16921 Alpha electrons : 5 16922 Beta electrons : 5 16923 No. of roots : 1 16924 Max subspacesize : 4200 16925 Max iterations : 100 16926 Target root : 1 16927 Target symmetry : none 16928 Symmetry restriction : off 16929 Algorithm : Optimal 16930 Davidson threshold : 0.10D-03 16931 16932 Memory Information 16933 ------------------ 16934 Available GA space size is 26214175 doubles 16935 Available MA space size is 26213013 doubles 16936 Length of a trial vector is 50 16937 Algorithm : Incore multiple tensor contraction 16938 Estimated peak GA usage is 632525 doubles 16939 Estimated peak MA usage is 600 doubles 16940 16941 1 smallest eigenvalue differences (eV) 16942-------------------------------------------------------- 16943 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 16944-------------------------------------------------------- 16945 1 1 5 6 b3g -0.593 0.850 39.274 16946-------------------------------------------------------- 16947 16948 Entering Davidson iterations 16949 Restricted singlet excited states 16950 16951 Iter NTrls NConv DeltaV DeltaE Time 16952 ---- ------ ------ --------- --------- --------- 16953 1 1 0 0.15E-01 0.10+100 0.3 16954 2 2 0 0.16E-01 0.33E-03 0.3 16955 3 3 0 0.81E-03 0.33E-02 0.3 16956 4 4 1 0.69E-08 0.20E-07 0.3 16957 ---- ------ ------ --------- --------- --------- 16958 Convergence criterion met 16959 16960 Ground state ag -128.913328967642 a.u. 16961 16962 ---------------------------------------------------------------------------- 16963 Root 1 singlet b3g 1.277499302 a.u. 34.7625 eV 16964 ---------------------------------------------------------------------------- 16965 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 16966 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 16967 Transition Moments YY 0.00000 YZ 0.00079 ZZ 0.00000 16968 Dipole Oscillator Strength 0.00000 16969 16970 Occ. 3 b1u --- Virt. 8 b2u 0.70618 16971 Occ. 5 b2u --- Virt. 6 b1u -0.70804 16972 16973 Target root = 1 16974 Target symmetry = none 16975 Ground state energy = -128.913328967642 16976 Excitation energy = 1.277499302164 16977 Excited state energy = -127.635829665478 16978 16979 16980 1 smallest eigenvalue differences (eV) 16981-------------------------------------------------------- 16982 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 16983-------------------------------------------------------- 16984 1 1 5 6 b3g -0.593 0.850 39.274 16985-------------------------------------------------------- 16986 16987 Entering Davidson iterations 16988 Restricted triplet excited states 16989 16990 Iter NTrls NConv DeltaV DeltaE Time 16991 ---- ------ ------ --------- --------- --------- 16992 1 1 0 0.23E-01 0.10+100 0.3 16993 2 2 0 0.34E-01 0.21E-01 0.3 16994 3 3 0 0.17E-02 0.31E-03 0.3 16995 4 4 1 0.13E-08 0.92E-07 0.3 16996 ---- ------ ------ --------- --------- --------- 16997 Convergence criterion met 16998 16999 Ground state ag -128.913328967642 a.u. 17000 17001 ---------------------------------------------------------------------------- 17002 Root 1 triplet b3g 1.234523125 a.u. 33.5931 eV 17003 ---------------------------------------------------------------------------- 17004 Transition Moments Spin forbidden 17005 Oscillator Strength Spin forbidden 17006 17007 Occ. 3 b1u --- Virt. 8 b2u -0.70694 17008 Occ. 5 b2u --- Virt. 6 b1u -0.70726 17009 17010 Target root = 1 17011 Target symmetry = none 17012 Ground state energy = -128.913328967642 17013 Excitation energy = 1.234523124835 17014 Excited state energy = -127.678805842807 17015 17016 17017 Task times cpu: 3.3s wall: 3.3s 17018 17019 17020 NWChem Input Module 17021 ------------------- 17022 17023 17024 17025 NWChem DFT Module 17026 ----------------- 17027 17028 17029 17030 17031 Summary of "ao basis" -> "ao basis" (cartesian) 17032 ------------------------------------------------------------------------------ 17033 Tag Description Shells Functions and Types 17034 ---------------- ------------------------------ ------ --------------------- 17035 Ne user specified 6 15 3s2p1d 17036 17037 17038 Symmetry analysis of basis 17039 -------------------------- 17040 17041 ag 6 17042 au 0 17043 b1g 1 17044 b1u 2 17045 b2g 1 17046 b2u 2 17047 b3g 1 17048 b3u 2 17049 17050 Caching 1-el integrals 17051 17052 General Information 17053 ------------------- 17054 SCF calculation type: DFT 17055 Wavefunction type: closed shell. 17056 No. of atoms : 5 17057 No. of electrons : 10 17058 Alpha electrons : 5 17059 Beta electrons : 5 17060 Charge : 0 17061 Spin multiplicity: 1 17062 Use of symmetry is: off; symmetry adaption is: on 17063 Maximum number of iterations: 30 17064 AO basis - number of functions: 15 17065 number of shells: 6 17066 Convergence on energy requested: 1.00D-06 17067 Convergence on density requested: 1.00D-05 17068 Convergence on gradient requested: 5.00D-04 17069 17070 XC Information 17071 -------------- 17072 Becke 97-D Method XC Functional 17073 Becke 1997-D Exchange Functional 1.000 17074 Becke 1997-D Correlation Potential 1.000 17075 17076 Grid Information 17077 ---------------- 17078 Grid used for XC integration: medium 17079 Radial quadrature: Mura-Knowles 17080 Angular quadrature: Lebedev. 17081 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 17082 --- ---------- --------- --------- --------- 17083 bq 0.00 0 0.0 0 17084 Ne 0.50 49 3.0 434 17085 Grid pruning is: on 17086 Number of quadrature shells: 49 17087 Spatial weights used: Erf1 17088 17089 Convergence Information 17090 ----------------------- 17091 Convergence aids based upon iterative change in 17092 total energy or number of iterations. 17093 Levelshifting, if invoked, occurs when the 17094 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 17095 DIIS, if invoked, will attempt to extrapolate 17096 using up to (NFOCK): 10 stored Fock matrices. 17097 17098 Damping( 0%) Levelshifting(0.5) DIIS 17099 --------------- ------------------- --------------- 17100 dE on: start ASAP start 17101 dE off: 2 iters 30 iters 30 iters 17102 17103 17104 Screening Tolerance Information 17105 ------------------------------- 17106 Density screening/tol_rho: 1.00D-10 17107 AO Gaussian exp screening on grid/accAOfunc: 14 17108 CD Gaussian exp screening on grid/accCDfunc: 20 17109 XC Gaussian exp screening on grid/accXCfunc: 20 17110 Schwarz screening/accCoul: 1.00D-08 17111 17112 17113 Superposition of Atomic Density Guess 17114 ------------------------------------- 17115 17116 Sum of atomic energies: -128.50462544 17117 17118 Non-variational initial energy 17119 ------------------------------ 17120 17121 Total energy = -128.504625 17122 1-e energy = -182.542959 17123 2-e energy = 54.038334 17124 HOMO = -0.852608 17125 LUMO = 1.078252 17126 17127 17128 Symmetry analysis of molecular orbitals - initial 17129 ------------------------------------------------- 17130 17131 Numbering of irreducible representations: 17132 17133 1 ag 2 au 3 b1g 4 b1u 5 b2g 17134 6 b2u 7 b3g 8 b3u 17135 17136 Orbital symmetries: 17137 17138 1 ag 2 ag 3 b1u 4 b3u 5 b2u 17139 6 b1u 7 b3u 8 b2u 9 ag 10 ag 17140 11 b2g 12 b3g 13 b1g 14 ag 15 ag 17141 17142 Time after variat. SCF: 60.4 17143 Time prior to 1st pass: 60.4 17144 17145 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 17146 Record size in doubles = 12289 No. of grid_pts per rec = 3070 17147 Max. records in memory = 9 Max. recs in file = ********* 17148 17149 17150 Memory utilization after 1st SCF pass: 17151 Heap Space remaining (MW): 13.00 12995161 17152 Stack Space remaining (MW): 13.11 13106992 17153 17154 convergence iter energy DeltaE RMS-Dens Diis-err time 17155 ---------------- ----- ----------------- --------- --------- --------- ------ 17156 d= 0,ls=0.0,diis 1 -128.9012261305 -1.29D+02 3.73D-03 8.27D-02 60.6 17157 d= 0,ls=0.0,diis 2 -128.9020101493 -7.84D-04 1.01D-04 1.57D-05 60.7 17158 d= 0,ls=0.0,diis 3 -128.9022496157 -2.39D-04 8.34D-05 1.52D-05 60.9 17159 d= 0,ls=0.0,diis 4 -128.9022508435 -1.23D-06 3.30D-05 8.41D-07 61.0 17160 d= 0,ls=0.0,diis 5 -128.9022509372 -9.36D-08 2.54D-06 7.22D-09 61.2 17161 17162 17163 Total DFT energy = -128.902250937159 17164 One electron energy = -182.541881383446 17165 Coulomb energy = 66.095303149839 17166 Exchange-Corr. energy = -12.455672703553 17167 Nuclear repulsion energy = 0.000000000000 17168 17169 Numeric. integr. density = 9.999999387600 17170 17171 Total iterative time = 0.8s 17172 17173 17174 17175 Occupations of the irreducible representations 17176 ---------------------------------------------- 17177 17178 irrep alpha beta 17179 -------- -------- -------- 17180 ag 2.0 2.0 17181 au 0.0 0.0 17182 b1g 0.0 0.0 17183 b1u 1.0 1.0 17184 b2g 0.0 0.0 17185 b2u 1.0 1.0 17186 b3g 0.0 0.0 17187 b3u 1.0 1.0 17188 17189 17190 DFT Final Molecular Orbital Analysis 17191 ------------------------------------ 17192 17193 Vector 1 Occ=2.000000D+00 E=-3.046992D+01 Symmetry=ag 17194 MO Center= -1.6D-19, -4.5D-12, 3.3D-19, r^2= 9.5D-03 17195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17196 ----- ------------ --------------- ----- ------------ --------------- 17197 1 0.998964 5 Ne s 17198 17199 Vector 2 Occ=2.000000D+00 E=-1.333199D+00 Symmetry=ag 17200 MO Center= -4.0D-17, -5.5D-10, 2.3D-17, r^2= 2.7D-01 17201 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17202 ----- ------------ --------------- ----- ------------ --------------- 17203 2 0.570026 5 Ne s 3 0.516087 5 Ne s 17204 1 -0.259336 5 Ne s 17205 17206 Vector 3 Occ=2.000000D+00 E=-4.890223D-01 Symmetry=b1u 17207 MO Center= -1.0D-33, -3.4D-34, -3.0D-17, r^2= 3.5D-01 17208 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17209 ----- ------------ --------------- ----- ------------ --------------- 17210 6 0.807409 5 Ne pz 9 0.326188 5 Ne pz 17211 17212 Vector 4 Occ=2.000000D+00 E=-4.890201D-01 Symmetry=b3u 17213 MO Center= 2.5D-16, -9.0D-10, 2.3D-17, r^2= 3.5D-01 17214 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17215 ----- ------------ --------------- ----- ------------ --------------- 17216 4 0.807411 5 Ne px 7 0.326186 5 Ne px 17217 17218 Vector 5 Occ=2.000000D+00 E=-4.890178D-01 Symmetry=b2u 17219 MO Center= -5.8D-22, 7.9D-10, 9.3D-27, r^2= 3.5D-01 17220 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17221 ----- ------------ --------------- ----- ------------ --------------- 17222 5 0.807413 5 Ne py 8 0.326184 5 Ne py 17223 17224 Vector 6 Occ=0.000000D+00 E= 7.925822D-01 Symmetry=b1u 17225 MO Center= -8.3D-18, -4.5D-10, -7.8D-16, r^2= 1.1D+00 17226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17227 ----- ------------ --------------- ----- ------------ --------------- 17228 9 1.077169 5 Ne pz 6 -0.784080 5 Ne pz 17229 17230 Vector 7 Occ=0.000000D+00 E= 7.925895D-01 Symmetry=b3u 17231 MO Center= -2.0D-15, -4.5D-10, -1.3D-17, r^2= 1.1D+00 17232 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17233 ----- ------------ --------------- ----- ------------ --------------- 17234 7 1.077169 5 Ne px 4 -0.784078 5 Ne px 17235 17236 Vector 8 Occ=0.000000D+00 E= 7.925968D-01 Symmetry=b2u 17237 MO Center= 5.0D-21, -2.3D-10, 2.4D-21, r^2= 1.1D+00 17238 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17239 ----- ------------ --------------- ----- ------------ --------------- 17240 8 1.077170 5 Ne py 5 -0.784076 5 Ne py 17241 17242 Vector 9 Occ=0.000000D+00 E= 1.058482D+00 Symmetry=ag 17243 MO Center= 1.8D-15, -8.0D-25, 7.7D-16, r^2= 9.2D-01 17244 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17245 ----- ------------ --------------- ----- ------------ --------------- 17246 3 2.604695 5 Ne s 2 -1.480196 5 Ne s 17247 10 -0.536682 5 Ne dxx 13 -0.536683 5 Ne dyy 17248 15 -0.536680 5 Ne dzz 17249 17250 Vector 10 Occ=0.000000D+00 E= 2.585878D+00 Symmetry=ag 17251 MO Center= -6.4D-18, -2.9D-26, -5.2D-18, r^2= 4.1D-01 17252 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17253 ----- ------------ --------------- ----- ------------ --------------- 17254 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 17255 13 -0.258819 5 Ne dyy 17256 17257 Vector 11 Occ=0.000000D+00 E= 2.585878D+00 Symmetry=b2g 17258 MO Center= 8.3D-18, -2.1D-43, -1.1D-17, r^2= 4.1D-01 17259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17260 ----- ------------ --------------- ----- ------------ --------------- 17261 12 1.732051 5 Ne dxz 17262 17263 Vector 12 Occ=0.000000D+00 E= 2.585880D+00 Symmetry=b3g 17264 MO Center= -3.1D-34, 4.5D-10, -1.1D-26, r^2= 4.1D-01 17265 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17266 ----- ------------ --------------- ----- ------------ --------------- 17267 14 1.732051 5 Ne dyz 17268 17269 Vector 13 Occ=0.000000D+00 E= 2.585882D+00 Symmetry=b1g 17270 MO Center= 1.5D-18, 1.3D-09, -2.8D-27, r^2= 4.1D-01 17271 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17272 ----- ------------ --------------- ----- ------------ --------------- 17273 11 1.732051 5 Ne dxy 17274 17275 Vector 14 Occ=0.000000D+00 E= 2.585882D+00 Symmetry=ag 17276 MO Center= -2.3D-17, -6.6D-26, 1.6D-18, r^2= 4.1D-01 17277 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17278 ----- ------------ --------------- ----- ------------ --------------- 17279 13 0.965924 5 Ne dyy 10 -0.707108 5 Ne dxx 17280 15 -0.258820 5 Ne dzz 17281 17282 Vector 15 Occ=0.000000D+00 E= 4.741888D+00 Symmetry=ag 17283 MO Center= 7.3D-18, 2.6D-26, 2.2D-17, r^2= 5.6D-01 17284 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17285 ----- ------------ --------------- ----- ------------ --------------- 17286 3 2.669248 5 Ne s 10 -1.420052 5 Ne dxx 17287 13 -1.420052 5 Ne dyy 15 -1.420051 5 Ne dzz 17288 1 -0.440282 5 Ne s 2 0.383236 5 Ne s 17289 17290 17291 center of mass 17292 -------------- 17293 x = 0.00000000 y = 0.00000000 z = 0.00000000 17294 17295 moments of inertia (a.u.) 17296 ------------------ 17297 0.000000000000 0.000000000000 0.000000000000 17298 0.000000000000 0.000000000000 0.000000000000 17299 0.000000000000 0.000000000000 0.000000000000 17300 17301 Multipole analysis of the density 17302 --------------------------------- 17303 17304 L x y z total alpha beta nuclear 17305 - - - - ----- ----- ---- ------- 17306 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 17307 17308 1 1 0 0 0.000000 0.000000 0.000000 0.000000 17309 1 0 1 0 0.000000 0.000000 0.000000 0.000000 17310 1 0 0 1 0.000000 0.000000 0.000000 0.000000 17311 17312 2 2 0 0 -3.175752 -1.587876 -1.587876 0.000000 17313 2 1 1 0 0.000000 0.000000 0.000000 0.000000 17314 2 1 0 1 0.000000 0.000000 0.000000 0.000000 17315 2 0 2 0 -3.175746 -1.587873 -1.587873 0.000000 17316 2 0 1 1 0.000000 0.000000 0.000000 0.000000 17317 2 0 0 2 -3.175758 -1.587879 -1.587879 0.000000 17318 17319 NWChem TDDFT Module 17320 ------------------- 17321 17322 17323 General Information 17324 ------------------- 17325 No. of orbitals : 30 17326 Alpha orbitals : 15 17327 Beta orbitals : 15 17328 Alpha frozen cores : 0 17329 Beta frozen cores : 0 17330 Alpha frozen virtuals : 0 17331 Beta frozen virtuals : 0 17332 Spin multiplicity : 1 17333 Number of AO functions : 15 17334 Use of symmetry is : off 17335 Symmetry adaption is : on 17336 Schwarz screening : 0.10D-07 17337 17338 XC Information 17339 -------------- 17340 Becke 97-D Method XC Functional 17341 Becke 1997-D Exchange Functional 1.00 17342 Becke 1997-D Correlation Potential 1.00 17343 17344 TDDFT Information 17345 ----------------- 17346 Calculation type : Tamm-Dancoff TDDFT 17347 Wavefunction type : Restricted singlets & triplets 17348 No. of electrons : 10 17349 Alpha electrons : 5 17350 Beta electrons : 5 17351 No. of roots : 1 17352 Max subspacesize : 4200 17353 Max iterations : 100 17354 Target root : 1 17355 Target symmetry : none 17356 Symmetry restriction : off 17357 Algorithm : Optimal 17358 Davidson threshold : 0.10D-03 17359 17360 Memory Information 17361 ------------------ 17362 Available GA space size is 26214175 doubles 17363 Available MA space size is 26213013 doubles 17364 Length of a trial vector is 50 17365 Algorithm : Incore multiple tensor contraction 17366 Estimated peak GA usage is 632525 doubles 17367 Estimated peak MA usage is 600 doubles 17368 17369 1 smallest eigenvalue differences (eV) 17370-------------------------------------------------------- 17371 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 17372-------------------------------------------------------- 17373 1 1 5 6 b3g -0.489 0.793 34.874 17374-------------------------------------------------------- 17375 17376 Entering Davidson iterations 17377 Restricted singlet excited states 17378 17379 Iter NTrls NConv DeltaV DeltaE Time 17380 ---- ------ ------ --------- --------- --------- 17381 1 1 0 0.15E-01 0.10+100 0.1 17382 2 2 0 0.98E-02 0.15E-02 0.1 17383 3 3 1 0.66E-06 0.36E-04 0.1 17384 ---- ------ ------ --------- --------- --------- 17385 Convergence criterion met 17386 17387 Ground state ag -128.902250937159 a.u. 17388 17389 ---------------------------------------------------------------------------- 17390 Root 1 singlet b3g 1.278644493 a.u. 34.7937 eV 17391 ---------------------------------------------------------------------------- 17392 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 17393 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 17394 Transition Moments YY 0.00000 YZ 0.59684 ZZ 0.00000 17395 Dipole Oscillator Strength 0.00000 17396 17397 Occ. 3 b1u --- Virt. 8 b2u -0.70483 17398 Occ. 5 b2u --- Virt. 6 b1u -0.70933 17399 17400 Target root = 1 17401 Target symmetry = none 17402 Ground state energy = -128.902250937159 17403 Excitation energy = 1.278644492694 17404 Excited state energy = -127.623606444465 17405 17406 17407 1 smallest eigenvalue differences (eV) 17408-------------------------------------------------------- 17409 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 17410-------------------------------------------------------- 17411 1 1 5 6 b3g -0.489 0.793 34.874 17412-------------------------------------------------------- 17413 17414 Entering Davidson iterations 17415 Restricted triplet excited states 17416 17417 Iter NTrls NConv DeltaV DeltaE Time 17418 ---- ------ ------ --------- --------- --------- 17419 1 1 0 0.20E-01 0.10+100 0.1 17420 2 2 0 0.48E-02 0.19E-01 0.1 17421 3 3 1 0.61E-04 0.67E-05 0.1 17422 ---- ------ ------ --------- --------- --------- 17423 Convergence criterion met 17424 17425 Ground state ag -128.902250937159 a.u. 17426 17427 ---------------------------------------------------------------------------- 17428 Root 1 triplet b3g 1.243266096 a.u. 33.8310 eV 17429 ---------------------------------------------------------------------------- 17430 Transition Moments Spin forbidden 17431 Oscillator Strength Spin forbidden 17432 17433 Occ. 3 b1u --- Virt. 8 b2u -0.70692 17434 Occ. 5 b2u --- Virt. 6 b1u -0.70728 17435 17436 Target root = 1 17437 Target symmetry = none 17438 Ground state energy = -128.902250937159 17439 Excitation energy = 1.243266096377 17440 Excited state energy = -127.658984840782 17441 17442 17443 Task times cpu: 1.7s wall: 1.7s 17444 17445 17446 NWChem Input Module 17447 ------------------- 17448 17449 17450 17451 NWChem DFT Module 17452 ----------------- 17453 17454 17455 17456 17457 Summary of "ao basis" -> "ao basis" (cartesian) 17458 ------------------------------------------------------------------------------ 17459 Tag Description Shells Functions and Types 17460 ---------------- ------------------------------ ------ --------------------- 17461 Ne user specified 6 15 3s2p1d 17462 17463 17464 Symmetry analysis of basis 17465 -------------------------- 17466 17467 ag 6 17468 au 0 17469 b1g 1 17470 b1u 2 17471 b2g 1 17472 b2u 2 17473 b3g 1 17474 b3u 2 17475 17476 Caching 1-el integrals 17477 17478 General Information 17479 ------------------- 17480 SCF calculation type: DFT 17481 Wavefunction type: closed shell. 17482 No. of atoms : 5 17483 No. of electrons : 10 17484 Alpha electrons : 5 17485 Beta electrons : 5 17486 Charge : 0 17487 Spin multiplicity: 1 17488 Use of symmetry is: off; symmetry adaption is: on 17489 Maximum number of iterations: 30 17490 AO basis - number of functions: 15 17491 number of shells: 6 17492 Convergence on energy requested: 1.00D-06 17493 Convergence on density requested: 1.00D-05 17494 Convergence on gradient requested: 5.00D-04 17495 17496 XC Information 17497 -------------- 17498 Becke 1997GGA-1 Method XC Potential 17499 Becke 1997GGA-1 Exchange Functional 1.000 17500 Becke 1997GGA-1 Correlation Potential 1.000 17501 17502 Grid Information 17503 ---------------- 17504 Grid used for XC integration: medium 17505 Radial quadrature: Mura-Knowles 17506 Angular quadrature: Lebedev. 17507 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 17508 --- ---------- --------- --------- --------- 17509 bq 0.00 0 0.0 0 17510 Ne 0.50 49 3.0 434 17511 Grid pruning is: on 17512 Number of quadrature shells: 49 17513 Spatial weights used: Erf1 17514 17515 Convergence Information 17516 ----------------------- 17517 Convergence aids based upon iterative change in 17518 total energy or number of iterations. 17519 Levelshifting, if invoked, occurs when the 17520 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 17521 DIIS, if invoked, will attempt to extrapolate 17522 using up to (NFOCK): 10 stored Fock matrices. 17523 17524 Damping( 0%) Levelshifting(0.5) DIIS 17525 --------------- ------------------- --------------- 17526 dE on: start ASAP start 17527 dE off: 2 iters 30 iters 30 iters 17528 17529 17530 Screening Tolerance Information 17531 ------------------------------- 17532 Density screening/tol_rho: 1.00D-10 17533 AO Gaussian exp screening on grid/accAOfunc: 14 17534 CD Gaussian exp screening on grid/accCDfunc: 20 17535 XC Gaussian exp screening on grid/accXCfunc: 20 17536 Schwarz screening/accCoul: 1.00D-08 17537 17538 17539 Superposition of Atomic Density Guess 17540 ------------------------------------- 17541 17542 Sum of atomic energies: -128.50462544 17543 17544 Non-variational initial energy 17545 ------------------------------ 17546 17547 Total energy = -128.504625 17548 1-e energy = -182.542959 17549 2-e energy = 54.038334 17550 HOMO = -0.852608 17551 LUMO = 1.078252 17552 17553 17554 Symmetry analysis of molecular orbitals - initial 17555 ------------------------------------------------- 17556 17557 Numbering of irreducible representations: 17558 17559 1 ag 2 au 3 b1g 4 b1u 5 b2g 17560 6 b2u 7 b3g 8 b3u 17561 17562 Orbital symmetries: 17563 17564 1 ag 2 ag 3 b1u 4 b3u 5 b2u 17565 6 b1u 7 b3u 8 b2u 9 ag 10 ag 17566 11 b2g 12 b3g 13 b1g 14 ag 15 ag 17567 17568 Time after variat. SCF: 62.1 17569 Time prior to 1st pass: 62.1 17570 17571 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 17572 Record size in doubles = 12289 No. of grid_pts per rec = 3070 17573 Max. records in memory = 9 Max. recs in file = ********* 17574 17575 17576 Memory utilization after 1st SCF pass: 17577 Heap Space remaining (MW): 13.00 12995161 17578 Stack Space remaining (MW): 13.11 13106992 17579 17580 convergence iter energy DeltaE RMS-Dens Diis-err time 17581 ---------------- ----- ----------------- --------- --------- --------- ------ 17582 d= 0,ls=0.0,diis 1 -128.9238463714 -1.29D+02 3.17D-03 7.79D-02 62.2 17583 d= 0,ls=0.0,diis 2 -128.9244760792 -6.30D-04 2.45D-03 2.07D-03 62.4 17584 d= 0,ls=0.0,diis 3 -128.9248321852 -3.56D-04 1.24D-03 2.35D-03 62.6 17585 d= 0,ls=0.0,diis 4 -128.9249984172 -1.66D-04 2.84D-05 9.74D-07 62.7 17586 d= 0,ls=0.0,diis 5 -128.9249985197 -1.03D-07 7.72D-06 3.80D-08 62.9 17587 17588 17589 Total DFT energy = -128.924998519739 17590 One electron energy = -182.638983907111 17591 Coulomb energy = 66.207009686446 17592 Exchange-Corr. energy = -12.493024299074 17593 Nuclear repulsion energy = 0.000000000000 17594 17595 Numeric. integr. density = 9.999999398276 17596 17597 Total iterative time = 0.8s 17598 17599 17600 17601 Occupations of the irreducible representations 17602 ---------------------------------------------- 17603 17604 irrep alpha beta 17605 -------- -------- -------- 17606 ag 2.0 2.0 17607 au 0.0 0.0 17608 b1g 0.0 0.0 17609 b1u 1.0 1.0 17610 b2g 0.0 0.0 17611 b2u 1.0 1.0 17612 b3g 0.0 0.0 17613 b3u 1.0 1.0 17614 17615 17616 DFT Final Molecular Orbital Analysis 17617 ------------------------------------ 17618 17619 Vector 1 Occ=2.000000D+00 E=-3.044515D+01 Symmetry=ag 17620 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 17621 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17622 ----- ------------ --------------- ----- ------------ --------------- 17623 1 0.998989 5 Ne s 17624 17625 Vector 2 Occ=2.000000D+00 E=-1.341004D+00 Symmetry=ag 17626 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 17627 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17628 ----- ------------ --------------- ----- ------------ --------------- 17629 2 0.572542 5 Ne s 3 0.506461 5 Ne s 17630 1 -0.258660 5 Ne s 17631 17632 Vector 3 Occ=2.000000D+00 E=-4.911215D-01 Symmetry=b1u 17633 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 17634 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17635 ----- ------------ --------------- ----- ------------ --------------- 17636 6 0.809501 5 Ne pz 9 0.323309 5 Ne pz 17637 17638 Vector 4 Occ=2.000000D+00 E=-4.911192D-01 Symmetry=b3u 17639 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 17640 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17641 ----- ------------ --------------- ----- ------------ --------------- 17642 4 0.809503 5 Ne px 7 0.323307 5 Ne px 17643 17644 Vector 5 Occ=2.000000D+00 E=-4.911170D-01 Symmetry=b2u 17645 MO Center= -2.6D-17, -1.4D-09, 2.1D-17, r^2= 3.5D-01 17646 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17647 ----- ------------ --------------- ----- ------------ --------------- 17648 5 0.809504 5 Ne py 8 0.323305 5 Ne py 17649 17650 Vector 6 Occ=0.000000D+00 E= 8.087129D-01 Symmetry=b1u 17651 MO Center= 1.7D-17, -8.8D-10, -3.0D-16, r^2= 1.1D+00 17652 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17653 ----- ------------ --------------- ----- ------------ --------------- 17654 9 1.078036 5 Ne pz 6 -0.781920 5 Ne pz 17655 17656 Vector 7 Occ=0.000000D+00 E= 8.087203D-01 Symmetry=b3u 17657 MO Center= -1.8D-15, -8.8D-10, -1.3D-17, r^2= 1.1D+00 17658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17659 ----- ------------ --------------- ----- ------------ --------------- 17660 7 1.078037 5 Ne px 4 -0.781918 5 Ne px 17661 17662 Vector 8 Occ=0.000000D+00 E= 8.087277D-01 Symmetry=b2u 17663 MO Center= 1.0D-20, 6.5D-26, -2.3D-21, r^2= 1.1D+00 17664 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17665 ----- ------------ --------------- ----- ------------ --------------- 17666 8 1.078038 5 Ne py 5 -0.781917 5 Ne py 17667 17668 Vector 9 Occ=0.000000D+00 E= 1.071204D+00 Symmetry=ag 17669 MO Center= 1.8D-15, 9.2D-11, 2.4D-16, r^2= 9.2D-01 17670 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17671 ----- ------------ --------------- ----- ------------ --------------- 17672 3 2.597798 5 Ne s 2 -1.480133 5 Ne s 17673 10 -0.532433 5 Ne dxx 13 -0.532434 5 Ne dyy 17674 15 -0.532431 5 Ne dzz 17675 17676 Vector 10 Occ=0.000000D+00 E= 2.574288D+00 Symmetry=ag 17677 MO Center= -4.1D-17, 8.5D-11, 2.9D-17, r^2= 4.1D-01 17678 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17679 ----- ------------ --------------- ----- ------------ --------------- 17680 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 17681 13 -0.258819 5 Ne dyy 17682 17683 Vector 11 Occ=0.000000D+00 E= 2.574288D+00 Symmetry=b2g 17684 MO Center= -1.8D-17, 9.2D-27, 1.3D-17, r^2= 4.1D-01 17685 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17686 ----- ------------ --------------- ----- ------------ --------------- 17687 12 1.732051 5 Ne dxz 17688 17689 Vector 12 Occ=0.000000D+00 E= 2.574290D+00 Symmetry=b3g 17690 MO Center= 5.4D-19, 8.8D-10, -2.1D-17, r^2= 4.1D-01 17691 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17692 ----- ------------ --------------- ----- ------------ --------------- 17693 14 1.732051 5 Ne dyz 17694 17695 Vector 13 Occ=0.000000D+00 E= 2.574292D+00 Symmetry=b1g 17696 MO Center= 2.5D-17, 8.8D-10, 2.5D-19, r^2= 4.1D-01 17697 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17698 ----- ------------ --------------- ----- ------------ --------------- 17699 11 1.732051 5 Ne dxy 17700 17701 Vector 14 Occ=0.000000D+00 E= 2.574292D+00 Symmetry=ag 17702 MO Center= 1.7D-17, 1.2D-09, -7.7D-19, r^2= 4.1D-01 17703 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17704 ----- ------------ --------------- ----- ------------ --------------- 17705 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx 17706 15 -0.258819 5 Ne dzz 17707 17708 Vector 15 Occ=0.000000D+00 E= 4.744675D+00 Symmetry=ag 17709 MO Center= 2.4D-17, -5.2D-13, 2.9D-17, r^2= 5.7D-01 17710 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 17711 ----- ------------ --------------- ----- ------------ --------------- 17712 3 2.677799 5 Ne s 10 -1.421636 5 Ne dxx 17713 13 -1.421636 5 Ne dyy 15 -1.421635 5 Ne dzz 17714 1 -0.440606 5 Ne s 2 0.379713 5 Ne s 17715 17716 17717 center of mass 17718 -------------- 17719 x = 0.00000000 y = 0.00000000 z = 0.00000000 17720 17721 moments of inertia (a.u.) 17722 ------------------ 17723 0.000000000000 0.000000000000 0.000000000000 17724 0.000000000000 0.000000000000 0.000000000000 17725 0.000000000000 0.000000000000 0.000000000000 17726 17727 Multipole analysis of the density 17728 --------------------------------- 17729 17730 L x y z total alpha beta nuclear 17731 - - - - ----- ----- ---- ------- 17732 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 17733 17734 1 1 0 0 0.000000 0.000000 0.000000 0.000000 17735 1 0 1 0 0.000000 0.000000 0.000000 0.000000 17736 1 0 0 1 0.000000 0.000000 0.000000 0.000000 17737 17738 2 2 0 0 -3.157502 -1.578751 -1.578751 0.000000 17739 2 1 1 0 0.000000 0.000000 0.000000 0.000000 17740 2 1 0 1 0.000000 0.000000 0.000000 0.000000 17741 2 0 2 0 -3.157497 -1.578748 -1.578748 0.000000 17742 2 0 1 1 0.000000 0.000000 0.000000 0.000000 17743 2 0 0 2 -3.157508 -1.578754 -1.578754 0.000000 17744 17745 NWChem TDDFT Module 17746 ------------------- 17747 17748 17749 General Information 17750 ------------------- 17751 No. of orbitals : 30 17752 Alpha orbitals : 15 17753 Beta orbitals : 15 17754 Alpha frozen cores : 0 17755 Beta frozen cores : 0 17756 Alpha frozen virtuals : 0 17757 Beta frozen virtuals : 0 17758 Spin multiplicity : 1 17759 Number of AO functions : 15 17760 Use of symmetry is : off 17761 Symmetry adaption is : on 17762 Schwarz screening : 0.10D-07 17763 17764 XC Information 17765 -------------- 17766 Becke 1997GGA-1 Method XC Potential 17767 Becke 1997GGA-1 Exchange Functional 1.00 17768 Becke 1997GGA-1 Correlation Potential 1.00 17769 17770 TDDFT Information 17771 ----------------- 17772 Calculation type : Tamm-Dancoff TDDFT 17773 Wavefunction type : Restricted singlets & triplets 17774 No. of electrons : 10 17775 Alpha electrons : 5 17776 Beta electrons : 5 17777 No. of roots : 1 17778 Max subspacesize : 4200 17779 Max iterations : 100 17780 Target root : 1 17781 Target symmetry : none 17782 Symmetry restriction : off 17783 Algorithm : Optimal 17784 Davidson threshold : 0.10D-03 17785 17786 Memory Information 17787 ------------------ 17788 Available GA space size is 26214175 doubles 17789 Available MA space size is 26213013 doubles 17790 Length of a trial vector is 50 17791 Algorithm : Incore multiple tensor contraction 17792 Estimated peak GA usage is 632525 doubles 17793 Estimated peak MA usage is 600 doubles 17794 17795 1 smallest eigenvalue differences (eV) 17796-------------------------------------------------------- 17797 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 17798-------------------------------------------------------- 17799 1 1 5 6 b3g -0.491 0.809 35.370 17800-------------------------------------------------------- 17801 17802 Entering Davidson iterations 17803 Restricted singlet excited states 17804 17805 Iter NTrls NConv DeltaV DeltaE Time 17806 ---- ------ ------ --------- --------- --------- 17807 1 1 0 0.17E-01 0.10+100 0.1 17808 2 2 0 0.11E-01 0.46E-02 0.1 17809 3 3 1 0.14E-05 0.45E-04 0.1 17810 ---- ------ ------ --------- --------- --------- 17811 Convergence criterion met 17812 17813 Ground state ag -128.924998519739 a.u. 17814 17815 ---------------------------------------------------------------------------- 17816 Root 1 singlet b3g 1.290718583 a.u. 35.1223 eV 17817 ---------------------------------------------------------------------------- 17818 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 17819 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 17820 Transition Moments YY 0.00000 YZ 0.59417 ZZ 0.00000 17821 Dipole Oscillator Strength 0.00000 17822 17823 Occ. 3 b1u --- Virt. 8 b2u -0.70635 17824 Occ. 5 b2u --- Virt. 6 b1u -0.70782 17825 17826 Target root = 1 17827 Target symmetry = none 17828 Ground state energy = -128.924998519739 17829 Excitation energy = 1.290718582967 17830 Excited state energy = -127.634279936772 17831 17832 17833 1 smallest eigenvalue differences (eV) 17834-------------------------------------------------------- 17835 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 17836-------------------------------------------------------- 17837 1 1 5 6 b3g -0.491 0.809 35.370 17838-------------------------------------------------------- 17839 17840 Entering Davidson iterations 17841 Restricted triplet excited states 17842 17843 Iter NTrls NConv DeltaV DeltaE Time 17844 ---- ------ ------ --------- --------- --------- 17845 1 1 0 0.22E-01 0.10+100 0.1 17846 2 2 0 0.39E-02 0.21E-01 0.1 17847 3 3 1 0.60E-04 0.39E-05 0.1 17848 ---- ------ ------ --------- --------- --------- 17849 Convergence criterion met 17850 17851 Ground state ag -128.924998519739 a.u. 17852 17853 ---------------------------------------------------------------------------- 17854 Root 1 triplet b3g 1.258221386 a.u. 34.2380 eV 17855 ---------------------------------------------------------------------------- 17856 Transition Moments Spin forbidden 17857 Oscillator Strength Spin forbidden 17858 17859 Occ. 3 b1u --- Virt. 8 b2u -0.70694 17860 Occ. 5 b2u --- Virt. 6 b1u -0.70727 17861 17862 Target root = 1 17863 Target symmetry = none 17864 Ground state energy = -128.924998519739 17865 Excitation energy = 1.258221385752 17866 Excited state energy = -127.666777133986 17867 17868 17869 Task times cpu: 1.7s wall: 1.7s 17870 17871 17872 NWChem Input Module 17873 ------------------- 17874 17875 17876 17877 NWChem DFT Module 17878 ----------------- 17879 17880 17881 17882 17883 Summary of "ao basis" -> "ao basis" (cartesian) 17884 ------------------------------------------------------------------------------ 17885 Tag Description Shells Functions and Types 17886 ---------------- ------------------------------ ------ --------------------- 17887 Ne user specified 6 15 3s2p1d 17888 17889 17890 Symmetry analysis of basis 17891 -------------------------- 17892 17893 ag 6 17894 au 0 17895 b1g 1 17896 b1u 2 17897 b2g 1 17898 b2u 2 17899 b3g 1 17900 b3u 2 17901 17902 Caching 1-el integrals 17903 17904 General Information 17905 ------------------- 17906 SCF calculation type: DFT 17907 Wavefunction type: closed shell. 17908 No. of atoms : 5 17909 No. of electrons : 10 17910 Alpha electrons : 5 17911 Beta electrons : 5 17912 Charge : 0 17913 Spin multiplicity: 1 17914 Use of symmetry is: off; symmetry adaption is: on 17915 Maximum number of iterations: 30 17916 AO basis - number of functions: 15 17917 number of shells: 6 17918 Convergence on energy requested: 1.00D-06 17919 Convergence on density requested: 1.00D-05 17920 Convergence on gradient requested: 5.00D-04 17921 17922 XC Information 17923 -------------- 17924 Becke 1998 Method XC Functional 17925 Hartree-Fock (Exact) Exchange 0.220 17926 Becke 1998 Exchange Functional 1.000 17927 Becke 1998 Correlation Functional 1.000 17928 17929 Grid Information 17930 ---------------- 17931 Grid used for XC integration: medium 17932 Radial quadrature: Mura-Knowles 17933 Angular quadrature: Lebedev. 17934 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 17935 --- ---------- --------- --------- --------- 17936 bq 0.00 0 0.0 0 17937 Ne 0.50 49 3.0 434 17938 Grid pruning is: on 17939 Number of quadrature shells: 49 17940 Spatial weights used: Erf1 17941 17942 Convergence Information 17943 ----------------------- 17944 Convergence aids based upon iterative change in 17945 total energy or number of iterations. 17946 Levelshifting, if invoked, occurs when the 17947 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 17948 DIIS, if invoked, will attempt to extrapolate 17949 using up to (NFOCK): 10 stored Fock matrices. 17950 17951 Damping( 0%) Levelshifting(0.5) DIIS 17952 --------------- ------------------- --------------- 17953 dE on: start ASAP start 17954 dE off: 2 iters 30 iters 30 iters 17955 17956 17957 Screening Tolerance Information 17958 ------------------------------- 17959 Density screening/tol_rho: 1.00D-10 17960 AO Gaussian exp screening on grid/accAOfunc: 14 17961 CD Gaussian exp screening on grid/accCDfunc: 20 17962 XC Gaussian exp screening on grid/accXCfunc: 20 17963 Schwarz screening/accCoul: 1.00D-08 17964 17965 17966 Superposition of Atomic Density Guess 17967 ------------------------------------- 17968 17969 Sum of atomic energies: -128.50462544 17970 17971 Non-variational initial energy 17972 ------------------------------ 17973 17974 Total energy = -128.504625 17975 1-e energy = -182.542959 17976 2-e energy = 54.038334 17977 HOMO = -0.852608 17978 LUMO = 1.078252 17979 17980 17981 Symmetry analysis of molecular orbitals - initial 17982 ------------------------------------------------- 17983 17984 Numbering of irreducible representations: 17985 17986 1 ag 2 au 3 b1g 4 b1u 5 b2g 17987 6 b2u 7 b3g 8 b3u 17988 17989 Orbital symmetries: 17990 17991 1 ag 2 ag 3 b1u 4 b3u 5 b2u 17992 6 b1u 7 b3u 8 b2u 9 ag 10 ag 17993 11 b2g 12 b3g 13 b1g 14 ag 15 ag 17994 17995 Time after variat. SCF: 63.8 17996 Time prior to 1st pass: 63.8 17997 17998 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 17999 Record size in doubles = 12289 No. of grid_pts per rec = 3070 18000 Max. records in memory = 9 Max. recs in file = ********* 18001 18002 18003 Memory utilization after 1st SCF pass: 18004 Heap Space remaining (MW): 13.00 12995161 18005 Stack Space remaining (MW): 13.11 13106992 18006 18007 convergence iter energy DeltaE RMS-Dens Diis-err time 18008 ---------------- ----- ----------------- --------- --------- --------- ------ 18009 d= 0,ls=0.0,diis 1 -128.9102605147 -1.29D+02 3.82D-03 4.77D-02 63.9 18010 d= 0,ls=0.0,diis 2 -128.9107119530 -4.51D-04 1.82D-03 1.49D-03 64.1 18011 d= 0,ls=0.0,diis 3 -128.9108461536 -1.34D-04 8.87D-04 1.27D-03 64.3 18012 d= 0,ls=0.0,diis 4 -128.9109382566 -9.21D-05 1.57D-05 2.17D-07 64.4 18013 d= 0,ls=0.0,diis 5 -128.9109382796 -2.29D-08 1.79D-06 4.57D-09 64.6 18014 18015 18016 Total DFT energy = -128.910938279572 18017 One electron energy = -182.463068335736 18018 Coulomb energy = 66.006382903945 18019 Exchange-Corr. energy = -12.454252847781 18020 Nuclear repulsion energy = 0.000000000000 18021 18022 Numeric. integr. density = 9.999999377564 18023 18024 Total iterative time = 0.8s 18025 18026 18027 18028 Occupations of the irreducible representations 18029 ---------------------------------------------- 18030 18031 irrep alpha beta 18032 -------- -------- -------- 18033 ag 2.0 2.0 18034 au 0.0 0.0 18035 b1g 0.0 0.0 18036 b1u 1.0 1.0 18037 b2g 0.0 0.0 18038 b2u 1.0 1.0 18039 b3g 0.0 0.0 18040 b3u 1.0 1.0 18041 18042 18043 DFT Final Molecular Orbital Analysis 18044 ------------------------------------ 18045 18046 Vector 1 Occ=2.000000D+00 E=-3.099245D+01 Symmetry=ag 18047 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 18048 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18049 ----- ------------ --------------- ----- ------------ --------------- 18050 1 0.999357 5 Ne s 18051 18052 Vector 2 Occ=2.000000D+00 E=-1.468595D+00 Symmetry=ag 18053 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 18054 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18055 ----- ------------ --------------- ----- ------------ --------------- 18056 2 0.570667 5 Ne s 3 0.514342 5 Ne s 18057 1 -0.258947 5 Ne s 18058 18059 Vector 3 Occ=2.000000D+00 E=-5.740605D-01 Symmetry=b1u 18060 MO Center= 1.1D-17, -9.4D-11, -1.6D-17, r^2= 3.5D-01 18061 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18062 ----- ------------ --------------- ----- ------------ --------------- 18063 6 0.805436 5 Ne pz 9 0.328894 5 Ne pz 18064 18065 Vector 4 Occ=2.000000D+00 E=-5.740584D-01 Symmetry=b3u 18066 MO Center= 4.4D-17, -9.4D-11, -2.1D-18, r^2= 3.5D-01 18067 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18068 ----- ------------ --------------- ----- ------------ --------------- 18069 4 0.805438 5 Ne px 7 0.328892 5 Ne px 18070 18071 Vector 5 Occ=2.000000D+00 E=-5.740563D-01 Symmetry=b2u 18072 MO Center= -9.3D-22, -5.1D-29, 2.5D-22, r^2= 3.5D-01 18073 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18074 ----- ------------ --------------- ----- ------------ --------------- 18075 5 0.805440 5 Ne py 8 0.328890 5 Ne py 18076 18077 Vector 6 Occ=0.000000D+00 E= 8.416745D-01 Symmetry=b1u 18078 MO Center= -5.6D-18, -3.6D-10, 6.0D-16, r^2= 1.1D+00 18079 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18080 ----- ------------ --------------- ----- ------------ --------------- 18081 9 1.076345 5 Ne pz 6 -0.786106 5 Ne pz 18082 18083 Vector 7 Occ=0.000000D+00 E= 8.416816D-01 Symmetry=b3u 18084 MO Center= 3.7D-26, -4.0D-27, -3.3D-28, r^2= 1.1D+00 18085 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18086 ----- ------------ --------------- ----- ------------ --------------- 18087 7 1.076346 5 Ne px 4 -0.786105 5 Ne px 18088 18089 Vector 8 Occ=0.000000D+00 E= 8.416887D-01 Symmetry=b2u 18090 MO Center= 1.3D-28, -2.9D-28, 1.8D-22, r^2= 1.1D+00 18091 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18092 ----- ------------ --------------- ----- ------------ --------------- 18093 8 1.076347 5 Ne py 5 -0.786103 5 Ne py 18094 18095 Vector 9 Occ=0.000000D+00 E= 1.107409D+00 Symmetry=ag 18096 MO Center= -2.2D-17, -1.1D-40, -5.7D-16, r^2= 9.3D-01 18097 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18098 ----- ------------ --------------- ----- ------------ --------------- 18099 3 2.628786 5 Ne s 2 -1.476426 5 Ne s 18100 10 -0.549399 5 Ne dxx 13 -0.549400 5 Ne dyy 18101 15 -0.549397 5 Ne dzz 18102 18103 Vector 10 Occ=0.000000D+00 E= 2.679778D+00 Symmetry=ag 18104 MO Center= -4.3D-18, -4.6D-43, 9.6D-18, r^2= 4.1D-01 18105 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18106 ----- ------------ --------------- ----- ------------ --------------- 18107 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 18108 13 -0.258818 5 Ne dyy 18109 18110 Vector 11 Occ=0.000000D+00 E= 2.679779D+00 Symmetry=b2g 18111 MO Center= -5.3D-18, 2.3D-27, 2.1D-18, r^2= 4.1D-01 18112 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18113 ----- ------------ --------------- ----- ------------ --------------- 18114 12 1.732051 5 Ne dxz 18115 18116 Vector 12 Occ=0.000000D+00 E= 2.679780D+00 Symmetry=b3g 18117 MO Center= 2.0D-19, 4.5D-10, 6.1D-20, r^2= 4.1D-01 18118 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18119 ----- ------------ --------------- ----- ------------ --------------- 18120 14 1.732051 5 Ne dyz 18121 18122 Vector 13 Occ=0.000000D+00 E= 2.679782D+00 Symmetry=b1g 18123 MO Center= 3.1D-19, 9.4D-11, -1.4D-21, r^2= 4.1D-01 18124 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18125 ----- ------------ --------------- ----- ------------ --------------- 18126 11 1.732051 5 Ne dxy 18127 18128 Vector 14 Occ=0.000000D+00 E= 2.679783D+00 Symmetry=ag 18129 MO Center= -1.8D-17, 9.4D-26, -4.8D-18, r^2= 4.1D-01 18130 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18131 ----- ------------ --------------- ----- ------------ --------------- 18132 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx 18133 15 -0.258820 5 Ne dzz 18134 18135 Vector 15 Occ=0.000000D+00 E= 4.866078D+00 Symmetry=ag 18136 MO Center= -1.4D-20, 3.8D-34, -2.1D-17, r^2= 5.6D-01 18137 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18138 ----- ------------ --------------- ----- ------------ --------------- 18139 3 2.645862 5 Ne s 10 -1.415177 5 Ne dxx 18140 13 -1.415177 5 Ne dyy 15 -1.415176 5 Ne dzz 18141 1 -0.439686 5 Ne s 2 0.396607 5 Ne s 18142 18143 18144 center of mass 18145 -------------- 18146 x = 0.00000000 y = 0.00000000 z = 0.00000000 18147 18148 moments of inertia (a.u.) 18149 ------------------ 18150 0.000000000000 0.000000000000 0.000000000000 18151 0.000000000000 0.000000000000 0.000000000000 18152 0.000000000000 0.000000000000 0.000000000000 18153 18154 Multipole analysis of the density 18155 --------------------------------- 18156 18157 L x y z total alpha beta nuclear 18158 - - - - ----- ----- ---- ------- 18159 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 18160 18161 1 1 0 0 0.000000 0.000000 0.000000 0.000000 18162 1 0 1 0 0.000000 0.000000 0.000000 0.000000 18163 1 0 0 1 0.000000 0.000000 0.000000 0.000000 18164 18165 2 2 0 0 -3.190112 -1.595056 -1.595056 0.000000 18166 2 1 1 0 0.000000 0.000000 0.000000 0.000000 18167 2 1 0 1 0.000000 0.000000 0.000000 0.000000 18168 2 0 2 0 -3.190106 -1.595053 -1.595053 0.000000 18169 2 0 1 1 0.000000 0.000000 0.000000 0.000000 18170 2 0 0 2 -3.190118 -1.595059 -1.595059 0.000000 18171 18172 NWChem TDDFT Module 18173 ------------------- 18174 18175 18176 General Information 18177 ------------------- 18178 No. of orbitals : 30 18179 Alpha orbitals : 15 18180 Beta orbitals : 15 18181 Alpha frozen cores : 0 18182 Beta frozen cores : 0 18183 Alpha frozen virtuals : 0 18184 Beta frozen virtuals : 0 18185 Spin multiplicity : 1 18186 Number of AO functions : 15 18187 Use of symmetry is : off 18188 Symmetry adaption is : on 18189 Schwarz screening : 0.10D-07 18190 18191 XC Information 18192 -------------- 18193 Becke 1998 Method XC Functional 18194 Hartree-Fock (Exact) Exchange 0.22 18195 Becke 1998 Exchange Functional 1.00 18196 Becke 1998 Correlation Functional 1.00 18197 18198 TDDFT Information 18199 ----------------- 18200 Calculation type : Tamm-Dancoff TDDFT 18201 Wavefunction type : Restricted singlets & triplets 18202 No. of electrons : 10 18203 Alpha electrons : 5 18204 Beta electrons : 5 18205 No. of roots : 1 18206 Max subspacesize : 4200 18207 Max iterations : 100 18208 Target root : 1 18209 Target symmetry : none 18210 Symmetry restriction : off 18211 Algorithm : Optimal 18212 Davidson threshold : 0.10D-03 18213 18214 Memory Information 18215 ------------------ 18216 Available GA space size is 26214175 doubles 18217 Available MA space size is 26213013 doubles 18218 Length of a trial vector is 50 18219 Algorithm : Incore multiple tensor contraction 18220 Estimated peak GA usage is 632525 doubles 18221 Estimated peak MA usage is 600 doubles 18222 18223 1 smallest eigenvalue differences (eV) 18224-------------------------------------------------------- 18225 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 18226-------------------------------------------------------- 18227 1 1 5 6 b3g -0.574 0.842 38.524 18228-------------------------------------------------------- 18229 18230 Entering Davidson iterations 18231 Restricted singlet excited states 18232 18233 Iter NTrls NConv DeltaV DeltaE Time 18234 ---- ------ ------ --------- --------- --------- 18235 1 1 0 0.15E-01 0.10+100 0.3 18236 2 2 0 0.15E-01 0.31E-03 0.3 18237 3 3 0 0.73E-03 0.29E-02 0.3 18238 4 4 1 0.36E-08 0.17E-07 0.3 18239 ---- ------ ------ --------- --------- --------- 18240 Convergence criterion met 18241 18242 Ground state ag -128.910938279572 a.u. 18243 18244 ---------------------------------------------------------------------------- 18245 Root 1 singlet b3g 1.280446832 a.u. 34.8427 eV 18246 ---------------------------------------------------------------------------- 18247 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 18248 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 18249 Transition Moments YY 0.00000 YZ 0.00089 ZZ 0.00000 18250 Dipole Oscillator Strength 0.00000 18251 18252 Occ. 3 b1u --- Virt. 8 b2u 0.70605 18253 Occ. 5 b2u --- Virt. 6 b1u -0.70816 18254 18255 Target root = 1 18256 Target symmetry = none 18257 Ground state energy = -128.910938279572 18258 Excitation energy = 1.280446832141 18259 Excited state energy = -127.630491447431 18260 18261 18262 1 smallest eigenvalue differences (eV) 18263-------------------------------------------------------- 18264 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 18265-------------------------------------------------------- 18266 1 1 5 6 b3g -0.574 0.842 38.524 18267-------------------------------------------------------- 18268 18269 Entering Davidson iterations 18270 Restricted triplet excited states 18271 18272 Iter NTrls NConv DeltaV DeltaE Time 18273 ---- ------ ------ --------- --------- --------- 18274 1 1 0 0.21E-01 0.10+100 0.3 18275 2 2 0 0.30E-01 0.19E-01 0.3 18276 3 3 0 0.13E-02 0.25E-03 0.3 18277 4 4 1 0.39E-09 0.55E-07 0.3 18278 ---- ------ ------ --------- --------- --------- 18279 Convergence criterion met 18280 18281 Ground state ag -128.910938279572 a.u. 18282 18283 ---------------------------------------------------------------------------- 18284 Root 1 triplet b3g 1.241306967 a.u. 33.7777 eV 18285 ---------------------------------------------------------------------------- 18286 Transition Moments Spin forbidden 18287 Oscillator Strength Spin forbidden 18288 18289 Occ. 3 b1u --- Virt. 8 b2u -0.70693 18290 Occ. 5 b2u --- Virt. 6 b1u -0.70728 18291 18292 Target root = 1 18293 Target symmetry = none 18294 Ground state energy = -128.910938279572 18295 Excitation energy = 1.241306967328 18296 Excited state energy = -127.669631312244 18297 18298 18299 Task times cpu: 3.0s wall: 3.0s 18300 18301 18302 NWChem Input Module 18303 ------------------- 18304 18305 18306 18307 NWChem DFT Module 18308 ----------------- 18309 18310 18311 18312 18313 Summary of "ao basis" -> "ao basis" (cartesian) 18314 ------------------------------------------------------------------------------ 18315 Tag Description Shells Functions and Types 18316 ---------------- ------------------------------ ------ --------------------- 18317 Ne user specified 6 15 3s2p1d 18318 18319 18320 Symmetry analysis of basis 18321 -------------------------- 18322 18323 ag 6 18324 au 0 18325 b1g 1 18326 b1u 2 18327 b2g 1 18328 b2u 2 18329 b3g 1 18330 b3u 2 18331 18332 Caching 1-el integrals 18333 18334 General Information 18335 ------------------- 18336 SCF calculation type: DFT 18337 Wavefunction type: closed shell. 18338 No. of atoms : 5 18339 No. of electrons : 10 18340 Alpha electrons : 5 18341 Beta electrons : 5 18342 Charge : 0 18343 Spin multiplicity: 1 18344 Use of symmetry is: off; symmetry adaption is: on 18345 Maximum number of iterations: 30 18346 AO basis - number of functions: 15 18347 number of shells: 6 18348 Convergence on energy requested: 1.00D-06 18349 Convergence on density requested: 1.00D-05 18350 Convergence on gradient requested: 5.00D-04 18351 18352 XC Information 18353 -------------- 18354 Becke half-and-half Method XC Potential 18355 Hartree-Fock (Exact) Exchange 0.500 18356 Slater Exchange Functional 0.500 local 18357 Perdew 1991 LDA Correlation Functional 0.500 local 18358 18359 Grid Information 18360 ---------------- 18361 Grid used for XC integration: medium 18362 Radial quadrature: Mura-Knowles 18363 Angular quadrature: Lebedev. 18364 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 18365 --- ---------- --------- --------- --------- 18366 bq 0.00 0 0.0 0 18367 Ne 0.50 49 3.0 434 18368 Grid pruning is: on 18369 Number of quadrature shells: 49 18370 Spatial weights used: Erf1 18371 18372 Convergence Information 18373 ----------------------- 18374 Convergence aids based upon iterative change in 18375 total energy or number of iterations. 18376 Levelshifting, if invoked, occurs when the 18377 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 18378 DIIS, if invoked, will attempt to extrapolate 18379 using up to (NFOCK): 10 stored Fock matrices. 18380 18381 Damping( 0%) Levelshifting(0.5) DIIS 18382 --------------- ------------------- --------------- 18383 dE on: start ASAP start 18384 dE off: 2 iters 30 iters 30 iters 18385 18386 18387 Screening Tolerance Information 18388 ------------------------------- 18389 Density screening/tol_rho: 1.00D-10 18390 AO Gaussian exp screening on grid/accAOfunc: 14 18391 CD Gaussian exp screening on grid/accCDfunc: 20 18392 XC Gaussian exp screening on grid/accXCfunc: 20 18393 Schwarz screening/accCoul: 1.00D-08 18394 18395 18396 Superposition of Atomic Density Guess 18397 ------------------------------------- 18398 18399 Sum of atomic energies: -128.50462544 18400 18401 Non-variational initial energy 18402 ------------------------------ 18403 18404 Total energy = -128.504625 18405 1-e energy = -182.542959 18406 2-e energy = 54.038334 18407 HOMO = -0.852608 18408 LUMO = 1.078252 18409 18410 18411 Symmetry analysis of molecular orbitals - initial 18412 ------------------------------------------------- 18413 18414 Numbering of irreducible representations: 18415 18416 1 ag 2 au 3 b1g 4 b1u 5 b2g 18417 6 b2u 7 b3g 8 b3u 18418 18419 Orbital symmetries: 18420 18421 1 ag 2 ag 3 b1u 4 b3u 5 b2u 18422 6 b1u 7 b3u 8 b2u 9 ag 10 ag 18423 11 b2g 12 b3g 13 b1g 14 ag 15 ag 18424 18425 Time after variat. SCF: 66.8 18426 Time prior to 1st pass: 66.8 18427 18428 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 18429 Record size in doubles = 12289 No. of grid_pts per rec = 3070 18430 Max. records in memory = 9 Max. recs in file = ********* 18431 18432 18433 Memory utilization after 1st SCF pass: 18434 Heap Space remaining (MW): 13.00 12995161 18435 Stack Space remaining (MW): 13.11 13106992 18436 18437 convergence iter energy DeltaE RMS-Dens Diis-err time 18438 ---------------- ----- ----------------- --------- --------- --------- ------ 18439 d= 0,ls=0.0,diis 1 -128.3512882117 -1.28D+02 3.84D-03 6.39D-02 66.9 18440 d= 0,ls=0.0,diis 2 -128.3518735465 -5.85D-04 2.12D-03 2.69D-03 66.9 18441 d= 0,ls=0.0,diis 3 -128.3519886050 -1.15D-04 8.35D-04 1.16D-03 67.0 18442 d= 0,ls=0.0,diis 4 -128.3520696393 -8.10D-05 1.22D-05 1.02D-07 67.0 18443 d= 0,ls=0.0,diis 5 -128.3520696461 -6.76D-09 2.92D-07 1.84D-10 67.1 18444 18445 18446 Total DFT energy = -128.352069646061 18447 One electron energy = -182.406006939972 18448 Coulomb energy = 65.939973656284 18449 Exchange-Corr. energy = -11.886036362373 18450 Nuclear repulsion energy = 0.000000000000 18451 18452 Numeric. integr. density = 9.999999372929 18453 18454 Total iterative time = 0.3s 18455 18456 18457 18458 Occupations of the irreducible representations 18459 ---------------------------------------------- 18460 18461 irrep alpha beta 18462 -------- -------- -------- 18463 ag 2.0 2.0 18464 au 0.0 0.0 18465 b1g 0.0 0.0 18466 b1u 1.0 1.0 18467 b2g 0.0 0.0 18468 b2u 1.0 1.0 18469 b3g 0.0 0.0 18470 b3u 1.0 1.0 18471 18472 18473 DFT Final Molecular Orbital Analysis 18474 ------------------------------------ 18475 18476 Vector 1 Occ=2.000000D+00 E=-3.152154D+01 Symmetry=ag 18477 MO Center= -1.6D-18, 2.2D-13, -1.6D-18, r^2= 9.5D-03 18478 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18479 ----- ------------ --------------- ----- ------------ --------------- 18480 1 0.999052 5 Ne s 18481 18482 Vector 2 Occ=2.000000D+00 E=-1.620975D+00 Symmetry=ag 18483 MO Center= 1.7D-16, 1.7D-10, 8.6D-17, r^2= 2.7D-01 18484 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18485 ----- ------------ --------------- ----- ------------ --------------- 18486 2 0.569079 5 Ne s 3 0.511408 5 Ne s 18487 1 -0.258804 5 Ne s 18488 18489 Vector 3 Occ=2.000000D+00 E=-6.699779D-01 Symmetry=b1u 18490 MO Center= 9.6D-18, -4.5D-11, -5.2D-17, r^2= 3.5D-01 18491 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18492 ----- ------------ --------------- ----- ------------ --------------- 18493 6 0.804527 5 Ne pz 9 0.330138 5 Ne pz 18494 18495 Vector 4 Occ=2.000000D+00 E=-6.699760D-01 Symmetry=b3u 18496 MO Center= -1.4D-16, -4.5D-11, 1.3D-17, r^2= 3.5D-01 18497 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18498 ----- ------------ --------------- ----- ------------ --------------- 18499 4 0.804529 5 Ne px 7 0.330136 5 Ne px 18500 18501 Vector 5 Occ=2.000000D+00 E=-6.699742D-01 Symmetry=b2u 18502 MO Center= 1.7D-21, -1.8D-10, 2.0D-22, r^2= 3.5D-01 18503 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18504 ----- ------------ --------------- ----- ------------ --------------- 18505 5 0.804530 5 Ne py 8 0.330134 5 Ne py 18506 18507 Vector 6 Occ=0.000000D+00 E= 9.243568D-01 Symmetry=b1u 18508 MO Center= -5.2D-18, -1.8D-10, -3.7D-16, r^2= 1.1D+00 18509 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18510 ----- ------------ --------------- ----- ------------ --------------- 18511 9 1.075965 5 Ne pz 6 -0.787037 5 Ne pz 18512 18513 Vector 7 Occ=0.000000D+00 E= 9.243637D-01 Symmetry=b3u 18514 MO Center= 7.2D-16, -1.8D-10, -1.1D-17, r^2= 1.1D+00 18515 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18516 ----- ------------ --------------- ----- ------------ --------------- 18517 7 1.075965 5 Ne px 4 -0.787035 5 Ne px 18518 18519 Vector 8 Occ=0.000000D+00 E= 9.243707D-01 Symmetry=b2u 18520 MO Center= 5.3D-22, 1.0D-11, -2.1D-22, r^2= 1.1D+00 18521 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18522 ----- ------------ --------------- ----- ------------ --------------- 18523 8 1.075966 5 Ne py 5 -0.787033 5 Ne py 18524 18525 Vector 9 Occ=0.000000D+00 E= 1.188673D+00 Symmetry=ag 18526 MO Center= -7.1D-16, 7.2D-26, 3.3D-16, r^2= 9.3D-01 18527 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18528 ----- ------------ --------------- ----- ------------ --------------- 18529 3 2.650664 5 Ne s 2 -1.473374 5 Ne s 18530 10 -0.561298 5 Ne dxx 13 -0.561299 5 Ne dyy 18531 15 -0.561296 5 Ne dzz 18532 18533 Vector 10 Occ=0.000000D+00 E= 2.809841D+00 Symmetry=ag 18534 MO Center= -1.7D-17, -2.4D-28, -9.0D-18, r^2= 4.1D-01 18535 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18536 ----- ------------ --------------- ----- ------------ --------------- 18537 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx 18538 13 -0.258818 5 Ne dyy 18539 18540 Vector 11 Occ=0.000000D+00 E= 2.809841D+00 Symmetry=b2g 18541 MO Center= -4.4D-18, 2.6D-38, -1.4D-18, r^2= 4.1D-01 18542 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18543 ----- ------------ --------------- ----- ------------ --------------- 18544 12 1.732051 5 Ne dxz 18545 18546 Vector 12 Occ=0.000000D+00 E= 2.809843D+00 Symmetry=b3g 18547 MO Center= 1.2D-27, 2.3D-10, 5.3D-21, r^2= 4.1D-01 18548 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18549 ----- ------------ --------------- ----- ------------ --------------- 18550 14 1.732051 5 Ne dyz 18551 18552 Vector 13 Occ=0.000000D+00 E= 2.809845D+00 Symmetry=b1g 18553 MO Center= -2.4D-21, 2.3D-10, -2.0D-28, r^2= 4.1D-01 18554 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18555 ----- ------------ --------------- ----- ------------ --------------- 18556 11 1.732051 5 Ne dxy 18557 18558 Vector 14 Occ=0.000000D+00 E= 2.809845D+00 Symmetry=ag 18559 MO Center= -2.8D-17, -1.7D-25, 1.1D-17, r^2= 4.1D-01 18560 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18561 ----- ------------ --------------- ----- ------------ --------------- 18562 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx 18563 15 -0.258820 5 Ne dzz 18564 18565 Vector 15 Occ=0.000000D+00 E= 5.048285D+00 Symmetry=ag 18566 MO Center= 1.1D-17, -4.6D-26, 7.7D-18, r^2= 5.5D-01 18567 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18568 ----- ------------ --------------- ----- ------------ --------------- 18569 3 2.624521 5 Ne s 10 -1.410492 5 Ne dxx 18570 13 -1.410492 5 Ne dyy 15 -1.410491 5 Ne dzz 18571 1 -0.440483 5 Ne s 2 0.410003 5 Ne s 18572 18573 18574 center of mass 18575 -------------- 18576 x = 0.00000000 y = 0.00000000 z = 0.00000000 18577 18578 moments of inertia (a.u.) 18579 ------------------ 18580 0.000000000000 0.000000000000 0.000000000000 18581 0.000000000000 0.000000000000 0.000000000000 18582 0.000000000000 0.000000000000 0.000000000000 18583 18584 Multipole analysis of the density 18585 --------------------------------- 18586 18587 L x y z total alpha beta nuclear 18588 - - - - ----- ----- ---- ------- 18589 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 18590 18591 1 1 0 0 0.000000 0.000000 0.000000 0.000000 18592 1 0 1 0 0.000000 0.000000 0.000000 0.000000 18593 1 0 0 1 0.000000 0.000000 0.000000 0.000000 18594 18595 2 2 0 0 -3.197983 -1.598992 -1.598992 0.000000 18596 2 1 1 0 0.000000 0.000000 0.000000 0.000000 18597 2 1 0 1 0.000000 0.000000 0.000000 0.000000 18598 2 0 2 0 -3.197977 -1.598989 -1.598989 0.000000 18599 2 0 1 1 0.000000 0.000000 0.000000 0.000000 18600 2 0 0 2 -3.197989 -1.598994 -1.598994 0.000000 18601 18602 NWChem TDDFT Module 18603 ------------------- 18604 18605 18606 General Information 18607 ------------------- 18608 No. of orbitals : 30 18609 Alpha orbitals : 15 18610 Beta orbitals : 15 18611 Alpha frozen cores : 0 18612 Beta frozen cores : 0 18613 Alpha frozen virtuals : 0 18614 Beta frozen virtuals : 0 18615 Spin multiplicity : 1 18616 Number of AO functions : 15 18617 Use of symmetry is : off 18618 Symmetry adaption is : on 18619 Schwarz screening : 0.10D-07 18620 18621 XC Information 18622 -------------- 18623 Becke half-and-half Method XC Potential 18624 Hartree-Fock (Exact) Exchange 0.50 18625 Slater Exchange Functional 0.50 local 18626 Perdew 1991 LDA Correlation Functional 0.50 local 18627 18628 TDDFT Information 18629 ----------------- 18630 Calculation type : Tamm-Dancoff TDDFT 18631 Wavefunction type : Restricted singlets & triplets 18632 No. of electrons : 10 18633 Alpha electrons : 5 18634 Beta electrons : 5 18635 No. of roots : 1 18636 Max subspacesize : 4200 18637 Max iterations : 100 18638 Target root : 1 18639 Target symmetry : none 18640 Symmetry restriction : off 18641 Algorithm : Optimal 18642 Davidson threshold : 0.10D-03 18643 18644 Memory Information 18645 ------------------ 18646 Available GA space size is 26214175 doubles 18647 Available MA space size is 26213013 doubles 18648 Length of a trial vector is 50 18649 Algorithm : Incore multiple tensor contraction 18650 Estimated peak GA usage is 632525 doubles 18651 Estimated peak MA usage is 600 doubles 18652 18653 1 smallest eigenvalue differences (eV) 18654-------------------------------------------------------- 18655 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 18656-------------------------------------------------------- 18657 1 1 5 6 b3g -0.670 0.924 43.384 18658-------------------------------------------------------- 18659 18660 Entering Davidson iterations 18661 Restricted singlet excited states 18662 18663 Iter NTrls NConv DeltaV DeltaE Time 18664 ---- ------ ------ --------- --------- --------- 18665 1 1 0 0.15E-01 0.10+100 0.1 18666 2 2 0 0.46E-01 0.12E-02 0.1 18667 3 3 0 0.73E-03 0.64E-02 0.1 18668 4 4 1 0.50E-09 0.17E-07 0.1 18669 ---- ------ ------ --------- --------- --------- 18670 Convergence criterion met 18671 18672 Ground state ag -128.352069646061 a.u. 18673 18674 ---------------------------------------------------------------------------- 18675 Root 1 singlet b3g 1.286515860 a.u. 35.0079 eV 18676 ---------------------------------------------------------------------------- 18677 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 18678 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 18679 Transition Moments YY 0.00000 YZ 0.00037 ZZ 0.00000 18680 Dipole Oscillator Strength 0.00000 18681 18682 Occ. 3 b1u --- Virt. 8 b2u 0.70667 18683 Occ. 5 b2u --- Virt. 6 b1u -0.70755 18684 18685 Target root = 1 18686 Target symmetry = none 18687 Ground state energy = -128.352069646061 18688 Excitation energy = 1.286515860161 18689 Excited state energy = -127.065553785900 18690 18691 18692 1 smallest eigenvalue differences (eV) 18693-------------------------------------------------------- 18694 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 18695-------------------------------------------------------- 18696 1 1 5 6 b3g -0.670 0.924 43.384 18697-------------------------------------------------------- 18698 18699 Entering Davidson iterations 18700 Restricted triplet excited states 18701 18702 Iter NTrls NConv DeltaV DeltaE Time 18703 ---- ------ ------ --------- --------- --------- 18704 1 1 0 0.24E-01 0.10+100 0.1 18705 2 2 0 0.73E-01 0.21E-01 0.1 18706 3 3 0 0.60E-02 0.14E-02 0.1 18707 4 4 1 0.13E-09 0.12E-05 0.1 18708 ---- ------ ------ --------- --------- --------- 18709 Convergence criterion met 18710 18711 Ground state ag -128.352069646061 a.u. 18712 18713 ---------------------------------------------------------------------------- 18714 Root 1 triplet b3g 1.241539008 a.u. 33.7840 eV 18715 ---------------------------------------------------------------------------- 18716 Transition Moments Spin forbidden 18717 Oscillator Strength Spin forbidden 18718 18719 Occ. 3 b1u --- Virt. 8 b2u -0.70695 18720 Occ. 5 b2u --- Virt. 6 b1u -0.70725 18721 18722 Target root = 1 18723 Target symmetry = none 18724 Ground state energy = -128.352069646061 18725 Excitation energy = 1.241539007710 18726 Excited state energy = -127.110530638352 18727 18728 18729 Task times cpu: 1.2s wall: 1.2s 18730 18731 18732 NWChem Input Module 18733 ------------------- 18734 18735 18736 18737 NWChem DFT Module 18738 ----------------- 18739 18740 18741 18742 18743 Summary of "ao basis" -> "ao basis" (cartesian) 18744 ------------------------------------------------------------------------------ 18745 Tag Description Shells Functions and Types 18746 ---------------- ------------------------------ ------ --------------------- 18747 Ne user specified 6 15 3s2p1d 18748 18749 18750 Symmetry analysis of basis 18751 -------------------------- 18752 18753 ag 6 18754 au 0 18755 b1g 1 18756 b1u 2 18757 b2g 1 18758 b2u 2 18759 b3g 1 18760 b3u 2 18761 18762 Caching 1-el integrals 18763 18764 General Information 18765 ------------------- 18766 SCF calculation type: DFT 18767 Wavefunction type: closed shell. 18768 No. of atoms : 5 18769 No. of electrons : 10 18770 Alpha electrons : 5 18771 Beta electrons : 5 18772 Charge : 0 18773 Spin multiplicity: 1 18774 Use of symmetry is: off; symmetry adaption is: on 18775 Maximum number of iterations: 30 18776 AO basis - number of functions: 15 18777 number of shells: 6 18778 Convergence on energy requested: 1.00D-06 18779 Convergence on density requested: 1.00D-05 18780 Convergence on gradient requested: 5.00D-04 18781 18782 XC Information 18783 -------------- 18784 BHLYP Method XC Functional 18785 Hartree-Fock (Exact) Exchange 0.500 18786 Slater Exchange Functional 0.500 local 18787 Becke 1988 Exchange Functional 0.500 non-local 18788 Lee-Yang-Parr Correlation Functional 1.000 18789 18790 Grid Information 18791 ---------------- 18792 Grid used for XC integration: medium 18793 Radial quadrature: Mura-Knowles 18794 Angular quadrature: Lebedev. 18795 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 18796 --- ---------- --------- --------- --------- 18797 bq 0.00 0 0.0 0 18798 Ne 0.50 49 3.0 434 18799 Grid pruning is: on 18800 Number of quadrature shells: 49 18801 Spatial weights used: Erf1 18802 18803 Convergence Information 18804 ----------------------- 18805 Convergence aids based upon iterative change in 18806 total energy or number of iterations. 18807 Levelshifting, if invoked, occurs when the 18808 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 18809 DIIS, if invoked, will attempt to extrapolate 18810 using up to (NFOCK): 10 stored Fock matrices. 18811 18812 Damping( 0%) Levelshifting(0.5) DIIS 18813 --------------- ------------------- --------------- 18814 dE on: start ASAP start 18815 dE off: 2 iters 30 iters 30 iters 18816 18817 18818 Screening Tolerance Information 18819 ------------------------------- 18820 Density screening/tol_rho: 1.00D-10 18821 AO Gaussian exp screening on grid/accAOfunc: 14 18822 CD Gaussian exp screening on grid/accCDfunc: 20 18823 XC Gaussian exp screening on grid/accXCfunc: 20 18824 Schwarz screening/accCoul: 1.00D-08 18825 18826 18827 Superposition of Atomic Density Guess 18828 ------------------------------------- 18829 18830 Sum of atomic energies: -128.50462544 18831 18832 Non-variational initial energy 18833 ------------------------------ 18834 18835 Total energy = -128.504625 18836 1-e energy = -182.542959 18837 2-e energy = 54.038334 18838 HOMO = -0.852608 18839 LUMO = 1.078252 18840 18841 18842 Symmetry analysis of molecular orbitals - initial 18843 ------------------------------------------------- 18844 18845 Numbering of irreducible representations: 18846 18847 1 ag 2 au 3 b1g 4 b1u 5 b2g 18848 6 b2u 7 b3g 8 b3u 18849 18850 Orbital symmetries: 18851 18852 1 ag 2 ag 3 b1u 4 b3u 5 b2u 18853 6 b1u 7 b3u 8 b2u 9 ag 10 ag 18854 11 b2g 12 b3g 13 b1g 14 ag 15 ag 18855 18856 Time after variat. SCF: 68.0 18857 Time prior to 1st pass: 68.0 18858 18859 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 18860 Record size in doubles = 12289 No. of grid_pts per rec = 3070 18861 Max. records in memory = 9 Max. recs in file = ********* 18862 18863 18864 Memory utilization after 1st SCF pass: 18865 Heap Space remaining (MW): 13.00 12995161 18866 Stack Space remaining (MW): 13.11 13106992 18867 18868 convergence iter energy DeltaE RMS-Dens Diis-err time 18869 ---------------- ----- ----------------- --------- --------- --------- ------ 18870 d= 0,ls=0.0,diis 1 -128.9141691878 -1.29D+02 2.68D-03 1.91D-02 68.1 18871 d= 0,ls=0.0,diis 2 -128.9143917053 -2.23D-04 8.20D-04 3.67D-04 68.2 18872 d= 0,ls=0.0,diis 3 -128.9144032648 -1.16D-05 3.60D-04 2.10D-04 68.2 18873 d= 0,ls=0.0,diis 4 -128.9144180219 -1.48D-05 5.35D-06 7.36D-09 68.3 18874 d= 0,ls=0.0,diis 5 -128.9144180227 -8.16D-10 3.76D-07 2.56D-10 68.4 18875 18876 18877 Total DFT energy = -128.914418022666 18878 One electron energy = -182.498790783947 18879 Coulomb energy = 66.049238052320 18880 Exchange-Corr. energy = -12.464865291039 18881 Nuclear repulsion energy = 0.000000000000 18882 18883 Numeric. integr. density = 9.999999379719 18884 18885 Total iterative time = 0.3s 18886 18887 18888 18889 Occupations of the irreducible representations 18890 ---------------------------------------------- 18891 18892 irrep alpha beta 18893 -------- -------- -------- 18894 ag 2.0 2.0 18895 au 0.0 0.0 18896 b1g 0.0 0.0 18897 b1u 1.0 1.0 18898 b2g 0.0 0.0 18899 b2u 1.0 1.0 18900 b3g 0.0 0.0 18901 b3u 1.0 1.0 18902 18903 18904 DFT Final Molecular Orbital Analysis 18905 ------------------------------------ 18906 18907 Vector 1 Occ=2.000000D+00 E=-3.165613D+01 Symmetry=ag 18908 MO Center= 1.3D-19, 8.7D-13, -8.2D-20, r^2= 9.5D-03 18909 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18910 ----- ------------ --------------- ----- ------------ --------------- 18911 1 0.999741 5 Ne s 18912 18913 Vector 2 Occ=2.000000D+00 E=-1.642505D+00 Symmetry=ag 18914 MO Center= 2.9D-36, 8.3D-30, -2.1D-36, r^2= 2.7D-01 18915 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18916 ----- ------------ --------------- ----- ------------ --------------- 18917 2 0.573180 5 Ne s 3 0.510078 5 Ne s 18918 1 -0.258704 5 Ne s 18919 18920 Vector 3 Occ=2.000000D+00 E=-6.848612D-01 Symmetry=b1u 18921 MO Center= 5.9D-18, -1.7D-10, 9.6D-17, r^2= 3.5D-01 18922 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18923 ----- ------------ --------------- ----- ------------ --------------- 18924 6 0.805853 5 Ne pz 9 0.328323 5 Ne pz 18925 18926 Vector 4 Occ=2.000000D+00 E=-6.848594D-01 Symmetry=b3u 18927 MO Center= -3.7D-17, -1.7D-10, 1.4D-17, r^2= 3.5D-01 18928 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18929 ----- ------------ --------------- ----- ------------ --------------- 18930 4 0.805855 5 Ne px 7 0.328321 5 Ne px 18931 18932 Vector 5 Occ=2.000000D+00 E=-6.848575D-01 Symmetry=b2u 18933 MO Center= 2.3D-17, 2.8D-10, -5.2D-17, r^2= 3.5D-01 18934 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18935 ----- ------------ --------------- ----- ------------ --------------- 18936 5 0.805857 5 Ne py 8 0.328319 5 Ne py 18937 18938 Vector 6 Occ=0.000000D+00 E= 9.086818D-01 Symmetry=b1u 18939 MO Center= 1.5D-33, -2.3D-26, 3.2D-20, r^2= 1.1D+00 18940 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18941 ----- ------------ --------------- ----- ------------ --------------- 18942 9 1.076520 5 Ne pz 6 -0.785679 5 Ne pz 18943 18944 Vector 7 Occ=0.000000D+00 E= 9.086887D-01 Symmetry=b3u 18945 MO Center= 3.5D-16, -7.0D-10, -6.1D-18, r^2= 1.1D+00 18946 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18947 ----- ------------ --------------- ----- ------------ --------------- 18948 7 1.076520 5 Ne px 4 -0.785677 5 Ne px 18949 18950 Vector 8 Occ=0.000000D+00 E= 9.086956D-01 Symmetry=b2u 18951 MO Center= -2.2D-21, -5.2D-13, -5.8D-28, r^2= 1.1D+00 18952 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18953 ----- ------------ --------------- ----- ------------ --------------- 18954 8 1.076521 5 Ne py 5 -0.785676 5 Ne py 18955 18956 Vector 9 Occ=0.000000D+00 E= 1.174926D+00 Symmetry=ag 18957 MO Center= -2.8D-16, -1.5D-09, -1.2D-18, r^2= 9.3D-01 18958 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18959 ----- ------------ --------------- ----- ------------ --------------- 18960 3 2.650374 5 Ne s 2 -1.472300 5 Ne s 18961 10 -0.560501 5 Ne dxx 13 -0.560502 5 Ne dyy 18962 15 -0.560499 5 Ne dzz 18963 18964 Vector 10 Occ=0.000000D+00 E= 2.798938D+00 Symmetry=ag 18965 MO Center= -3.3D-17, 8.1D-11, -9.3D-17, r^2= 4.1D-01 18966 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18967 ----- ------------ --------------- ----- ------------ --------------- 18968 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 18969 13 -0.258819 5 Ne dyy 18970 18971 Vector 11 Occ=0.000000D+00 E= 2.798938D+00 Symmetry=b2g 18972 MO Center= -6.0D-18, 6.5D-28, -7.4D-18, r^2= 4.1D-01 18973 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18974 ----- ------------ --------------- ----- ------------ --------------- 18975 12 1.732051 5 Ne dxz 18976 18977 Vector 12 Occ=0.000000D+00 E= 2.798940D+00 Symmetry=b3g 18978 MO Center= 8.6D-20, 1.7D-10, 5.2D-17, r^2= 4.1D-01 18979 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18980 ----- ------------ --------------- ----- ------------ --------------- 18981 14 1.732051 5 Ne dyz 18982 18983 Vector 13 Occ=0.000000D+00 E= 2.798942D+00 Symmetry=b1g 18984 MO Center= -2.3D-17, 8.7D-10, -2.4D-19, r^2= 4.1D-01 18985 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18986 ----- ------------ --------------- ----- ------------ --------------- 18987 11 1.732051 5 Ne dxy 18988 18989 Vector 14 Occ=0.000000D+00 E= 2.798942D+00 Symmetry=ag 18990 MO Center= 4.2D-18, 1.1D-09, -1.6D-18, r^2= 4.1D-01 18991 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18992 ----- ------------ --------------- ----- ------------ --------------- 18993 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx 18994 15 -0.258819 5 Ne dzz 18995 18996 Vector 15 Occ=0.000000D+00 E= 5.024732D+00 Symmetry=ag 18997 MO Center= 6.5D-19, 1.9D-11, 4.3D-20, r^2= 5.5D-01 18998 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 18999 ----- ------------ --------------- ----- ------------ --------------- 19000 3 2.625067 5 Ne s 10 -1.410811 5 Ne dxx 19001 13 -1.410812 5 Ne dyy 15 -1.410811 5 Ne dzz 19002 1 -0.438977 5 Ne s 2 0.408163 5 Ne s 19003 19004 19005 center of mass 19006 -------------- 19007 x = 0.00000000 y = 0.00000000 z = 0.00000000 19008 19009 moments of inertia (a.u.) 19010 ------------------ 19011 0.000000000000 0.000000000000 0.000000000000 19012 0.000000000000 0.000000000000 0.000000000000 19013 0.000000000000 0.000000000000 0.000000000000 19014 19015 Multipole analysis of the density 19016 --------------------------------- 19017 19018 L x y z total alpha beta nuclear 19019 - - - - ----- ----- ---- ------- 19020 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 19021 19022 1 1 0 0 0.000000 0.000000 0.000000 0.000000 19023 1 0 1 0 0.000000 0.000000 0.000000 0.000000 19024 1 0 0 1 0.000000 0.000000 0.000000 0.000000 19025 19026 2 2 0 0 -3.184836 -1.592418 -1.592418 0.000000 19027 2 1 1 0 0.000000 0.000000 0.000000 0.000000 19028 2 1 0 1 0.000000 0.000000 0.000000 0.000000 19029 2 0 2 0 -3.184830 -1.592415 -1.592415 0.000000 19030 2 0 1 1 0.000000 0.000000 0.000000 0.000000 19031 2 0 0 2 -3.184841 -1.592421 -1.592421 0.000000 19032 19033 NWChem TDDFT Module 19034 ------------------- 19035 19036 19037 General Information 19038 ------------------- 19039 No. of orbitals : 30 19040 Alpha orbitals : 15 19041 Beta orbitals : 15 19042 Alpha frozen cores : 0 19043 Beta frozen cores : 0 19044 Alpha frozen virtuals : 0 19045 Beta frozen virtuals : 0 19046 Spin multiplicity : 1 19047 Number of AO functions : 15 19048 Use of symmetry is : off 19049 Symmetry adaption is : on 19050 Schwarz screening : 0.10D-07 19051 19052 XC Information 19053 -------------- 19054 BHLYP Method XC Functional 19055 Hartree-Fock (Exact) Exchange 0.50 19056 Slater Exchange Functional 0.50 local 19057 Becke 1988 Exchange Functional 0.50 non-local 19058 Lee-Yang-Parr Correlation Functional 1.00 19059 19060 TDDFT Information 19061 ----------------- 19062 Calculation type : Tamm-Dancoff TDDFT 19063 Wavefunction type : Restricted singlets & triplets 19064 No. of electrons : 10 19065 Alpha electrons : 5 19066 Beta electrons : 5 19067 No. of roots : 1 19068 Max subspacesize : 4200 19069 Max iterations : 100 19070 Target root : 1 19071 Target symmetry : none 19072 Symmetry restriction : off 19073 Algorithm : Optimal 19074 Davidson threshold : 0.10D-03 19075 19076 Memory Information 19077 ------------------ 19078 Available GA space size is 26214175 doubles 19079 Available MA space size is 26213013 doubles 19080 Length of a trial vector is 50 19081 Algorithm : Incore multiple tensor contraction 19082 Estimated peak GA usage is 632525 doubles 19083 Estimated peak MA usage is 600 doubles 19084 19085 1 smallest eigenvalue differences (eV) 19086-------------------------------------------------------- 19087 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 19088-------------------------------------------------------- 19089 1 1 5 6 b3g -0.685 0.909 43.362 19090-------------------------------------------------------- 19091 19092 Entering Davidson iterations 19093 Restricted singlet excited states 19094 19095 Iter NTrls NConv DeltaV DeltaE Time 19096 ---- ------ ------ --------- --------- --------- 19097 1 1 0 0.14E-01 0.10+100 0.1 19098 2 2 0 0.40E-01 0.95E-03 0.1 19099 3 3 0 0.22E-02 0.60E-02 0.1 19100 4 4 1 0.40E-08 0.15E-06 0.1 19101 ---- ------ ------ --------- --------- --------- 19102 Convergence criterion met 19103 19104 Ground state ag -128.914418022666 a.u. 19105 19106 ---------------------------------------------------------------------------- 19107 Root 1 singlet b3g 1.285907322 a.u. 34.9913 eV 19108 ---------------------------------------------------------------------------- 19109 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 19110 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 19111 Transition Moments YY 0.00000 YZ -0.00040 ZZ 0.00000 19112 Dipole Oscillator Strength 0.00000 19113 19114 Occ. 3 b1u --- Virt. 8 b2u -0.70662 19115 Occ. 5 b2u --- Virt. 6 b1u 0.70759 19116 19117 Target root = 1 19118 Target symmetry = none 19119 Ground state energy = -128.914418022666 19120 Excitation energy = 1.285907322142 19121 Excited state energy = -127.628510700523 19122 19123 19124 1 smallest eigenvalue differences (eV) 19125-------------------------------------------------------- 19126 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 19127-------------------------------------------------------- 19128 1 1 5 6 b3g -0.685 0.909 43.362 19129-------------------------------------------------------- 19130 19131 Entering Davidson iterations 19132 Restricted triplet excited states 19133 19134 Iter NTrls NConv DeltaV DeltaE Time 19135 ---- ------ ------ --------- --------- --------- 19136 1 1 0 0.26E-01 0.10+100 0.1 19137 2 2 0 0.73E-01 0.23E-01 0.1 19138 3 3 0 0.61E-02 0.14E-02 0.1 19139 4 4 1 0.69E-09 0.12E-05 0.1 19140 ---- ------ ------ --------- --------- --------- 19141 Convergence criterion met 19142 19143 Ground state ag -128.914418022666 a.u. 19144 19145 ---------------------------------------------------------------------------- 19146 Root 1 triplet b3g 1.237552380 a.u. 33.6755 eV 19147 ---------------------------------------------------------------------------- 19148 Transition Moments Spin forbidden 19149 Oscillator Strength Spin forbidden 19150 19151 Occ. 3 b1u --- Virt. 8 b2u -0.70696 19152 Occ. 5 b2u --- Virt. 6 b1u -0.70724 19153 19154 Target root = 1 19155 Target symmetry = none 19156 Ground state energy = -128.914418022666 19157 Excitation energy = 1.237552379737 19158 Excited state energy = -127.676865642929 19159 19160 19161 Task times cpu: 1.5s wall: 1.5s 19162 19163 19164 NWChem Input Module 19165 ------------------- 19166 19167 19168 19169 NWChem DFT Module 19170 ----------------- 19171 19172 19173 19174 19175 Summary of "ao basis" -> "ao basis" (cartesian) 19176 ------------------------------------------------------------------------------ 19177 Tag Description Shells Functions and Types 19178 ---------------- ------------------------------ ------ --------------------- 19179 Ne user specified 6 15 3s2p1d 19180 19181 19182 Symmetry analysis of basis 19183 -------------------------- 19184 19185 ag 6 19186 au 0 19187 b1g 1 19188 b1u 2 19189 b2g 1 19190 b2u 2 19191 b3g 1 19192 b3u 2 19193 19194 Caching 1-el integrals 19195 19196 General Information 19197 ------------------- 19198 SCF calculation type: DFT 19199 Wavefunction type: closed shell. 19200 No. of atoms : 5 19201 No. of electrons : 10 19202 Alpha electrons : 5 19203 Beta electrons : 5 19204 Charge : 0 19205 Spin multiplicity: 1 19206 Use of symmetry is: off; symmetry adaption is: on 19207 Maximum number of iterations: 30 19208 AO basis - number of functions: 15 19209 number of shells: 6 19210 Convergence on energy requested: 1.00D-06 19211 Convergence on density requested: 1.00D-05 19212 Convergence on gradient requested: 5.00D-04 19213 19214 XC Information 19215 -------------- 19216 MPW1K Method XC Functional 19217 Hartree-Fock (Exact) Exchange 0.428 19218 mPW91 Exchange Functional 0.572 19219 Perdew 1991 Correlation Functional 1.000 non-local 19220 Perdew 1991 LDA Correlation Functional 1.000 local 19221 19222 Grid Information 19223 ---------------- 19224 Grid used for XC integration: medium 19225 Radial quadrature: Mura-Knowles 19226 Angular quadrature: Lebedev. 19227 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 19228 --- ---------- --------- --------- --------- 19229 bq 0.00 0 0.0 0 19230 Ne 0.50 49 3.0 434 19231 Grid pruning is: on 19232 Number of quadrature shells: 49 19233 Spatial weights used: Erf1 19234 19235 Convergence Information 19236 ----------------------- 19237 Convergence aids based upon iterative change in 19238 total energy or number of iterations. 19239 Levelshifting, if invoked, occurs when the 19240 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 19241 DIIS, if invoked, will attempt to extrapolate 19242 using up to (NFOCK): 10 stored Fock matrices. 19243 19244 Damping( 0%) Levelshifting(0.5) DIIS 19245 --------------- ------------------- --------------- 19246 dE on: start ASAP start 19247 dE off: 2 iters 30 iters 30 iters 19248 19249 19250 Screening Tolerance Information 19251 ------------------------------- 19252 Density screening/tol_rho: 1.00D-10 19253 AO Gaussian exp screening on grid/accAOfunc: 14 19254 CD Gaussian exp screening on grid/accCDfunc: 20 19255 XC Gaussian exp screening on grid/accXCfunc: 20 19256 Schwarz screening/accCoul: 1.00D-08 19257 19258 19259 Superposition of Atomic Density Guess 19260 ------------------------------------- 19261 19262 Sum of atomic energies: -128.50462544 19263 19264 Non-variational initial energy 19265 ------------------------------ 19266 19267 Total energy = -128.504625 19268 1-e energy = -182.542959 19269 2-e energy = 54.038334 19270 HOMO = -0.852608 19271 LUMO = 1.078252 19272 19273 19274 Symmetry analysis of molecular orbitals - initial 19275 ------------------------------------------------- 19276 19277 Numbering of irreducible representations: 19278 19279 1 ag 2 au 3 b1g 4 b1u 5 b2g 19280 6 b2u 7 b3g 8 b3u 19281 19282 Orbital symmetries: 19283 19284 1 ag 2 ag 3 b1u 4 b3u 5 b2u 19285 6 b1u 7 b3u 8 b2u 9 ag 10 ag 19286 11 b2g 12 b3g 13 b1g 14 ag 15 ag 19287 19288 Time after variat. SCF: 69.6 19289 Time prior to 1st pass: 69.6 19290 19291 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 19292 Record size in doubles = 12289 No. of grid_pts per rec = 3070 19293 Max. records in memory = 9 Max. recs in file = ********* 19294 19295 19296 Memory utilization after 1st SCF pass: 19297 Heap Space remaining (MW): 13.00 12995161 19298 Stack Space remaining (MW): 13.11 13106992 19299 19300 convergence iter energy DeltaE RMS-Dens Diis-err time 19301 ---------------- ----- ----------------- --------- --------- --------- ------ 19302 d= 0,ls=0.0,diis 1 -128.9129291962 -1.29D+02 2.06D-03 2.24D-02 69.7 19303 d= 0,ls=0.0,diis 2 -128.9131452673 -2.16D-04 5.84D-04 1.63D-04 69.7 19304 d= 0,ls=0.0,diis 3 -128.9131497564 -4.49D-06 2.62D-04 1.12D-04 69.8 19305 d= 0,ls=0.0,diis 4 -128.9131576534 -7.90D-06 5.79D-06 1.44D-08 69.9 19306 d= 0,ls=0.0,diis 5 -128.9131576546 -1.13D-09 2.50D-07 1.26D-10 70.0 19307 19308 19309 Total DFT energy = -128.913157654552 19310 One electron energy = -182.517971620447 19311 Coulomb energy = 66.070670814003 19312 Exchange-Corr. energy = -12.465856848108 19313 Nuclear repulsion energy = 0.000000000000 19314 19315 Numeric. integr. density = 9.999999382845 19316 19317 Total iterative time = 0.5s 19318 19319 19320 19321 Occupations of the irreducible representations 19322 ---------------------------------------------- 19323 19324 irrep alpha beta 19325 -------- -------- -------- 19326 ag 2.0 2.0 19327 au 0.0 0.0 19328 b1g 0.0 0.0 19329 b1u 1.0 1.0 19330 b2g 0.0 0.0 19331 b2u 1.0 1.0 19332 b3g 0.0 0.0 19333 b3u 1.0 1.0 19334 19335 19336 DFT Final Molecular Orbital Analysis 19337 ------------------------------------ 19338 19339 Vector 1 Occ=2.000000D+00 E=-3.147421D+01 Symmetry=ag 19340 MO Center= 9.9D-20, -4.6D-14, 1.6D-20, r^2= 9.5D-03 19341 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19342 ----- ------------ --------------- ----- ------------ --------------- 19343 1 0.999669 5 Ne s 19344 19345 Vector 2 Occ=2.000000D+00 E=-1.603399D+00 Symmetry=ag 19346 MO Center= -4.3D-36, 5.7D-31, 1.1D-36, r^2= 2.7D-01 19347 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19348 ----- ------------ --------------- ----- ------------ --------------- 19349 2 0.572850 5 Ne s 3 0.507333 5 Ne s 19350 1 -0.258319 5 Ne s 19351 19352 Vector 3 Occ=2.000000D+00 E=-6.588291D-01 Symmetry=b1u 19353 MO Center= 2.4D-39, -3.8D-36, 4.8D-21, r^2= 3.5D-01 19354 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19355 ----- ------------ --------------- ----- ------------ --------------- 19356 6 0.806467 5 Ne pz 9 0.327483 5 Ne pz 19357 19358 Vector 4 Occ=2.000000D+00 E=-6.588272D-01 Symmetry=b3u 19359 MO Center= 1.1D-17, 1.2D-11, 1.0D-19, r^2= 3.5D-01 19360 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19361 ----- ------------ --------------- ----- ------------ --------------- 19362 4 0.806468 5 Ne px 7 0.327480 5 Ne px 19363 19364 Vector 5 Occ=2.000000D+00 E=-6.588253D-01 Symmetry=b2u 19365 MO Center= -9.0D-18, -1.7D-11, 2.4D-17, r^2= 3.5D-01 19366 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19367 ----- ------------ --------------- ----- ------------ --------------- 19368 5 0.806470 5 Ne py 8 0.327478 5 Ne py 19369 19370 Vector 6 Occ=0.000000D+00 E= 9.006553D-01 Symmetry=b1u 19371 MO Center= 4.5D-18, 4.4D-11, 4.5D-16, r^2= 1.1D+00 19372 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19373 ----- ------------ --------------- ----- ------------ --------------- 19374 9 1.076776 5 Ne pz 6 -0.785049 5 Ne pz 19375 19376 Vector 7 Occ=0.000000D+00 E= 9.006624D-01 Symmetry=b3u 19377 MO Center= -3.7D-20, -1.1D-27, -9.5D-31, r^2= 1.1D+00 19378 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19379 ----- ------------ --------------- ----- ------------ --------------- 19380 7 1.076776 5 Ne px 4 -0.785048 5 Ne px 19381 19382 Vector 8 Occ=0.000000D+00 E= 9.006694D-01 Symmetry=b2u 19383 MO Center= 2.0D-28, 2.8D-14, 5.9D-23, r^2= 1.1D+00 19384 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19385 ----- ------------ --------------- ----- ------------ --------------- 19386 8 1.076777 5 Ne py 5 -0.785046 5 Ne py 19387 19388 Vector 9 Occ=0.000000D+00 E= 1.161185D+00 Symmetry=ag 19389 MO Center= -5.3D-18, 9.4D-11, -4.5D-16, r^2= 9.3D-01 19390 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19391 ----- ------------ --------------- ----- ------------ --------------- 19392 3 2.641399 5 Ne s 2 -1.473660 5 Ne s 19393 10 -0.555669 5 Ne dxx 13 -0.555671 5 Ne dyy 19394 15 -0.555668 5 Ne dzz 19395 19396 Vector 10 Occ=0.000000D+00 E= 2.759514D+00 Symmetry=ag 19397 MO Center= -1.9D-17, -5.1D-12, 7.4D-19, r^2= 4.1D-01 19398 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19399 ----- ------------ --------------- ----- ------------ --------------- 19400 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx 19401 13 -0.258817 5 Ne dyy 19402 19403 Vector 11 Occ=0.000000D+00 E= 2.759515D+00 Symmetry=b2g 19404 MO Center= -4.5D-18, 1.8D-27, -1.0D-19, r^2= 4.1D-01 19405 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19406 ----- ------------ --------------- ----- ------------ --------------- 19407 12 1.732051 5 Ne dxz 19408 19409 Vector 12 Occ=0.000000D+00 E= 2.759516D+00 Symmetry=b3g 19410 MO Center= -6.4D-21, -4.4D-11, -2.4D-17, r^2= 4.1D-01 19411 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19412 ----- ------------ --------------- ----- ------------ --------------- 19413 14 1.732051 5 Ne dyz 19414 19415 Vector 13 Occ=0.000000D+00 E= 2.759518D+00 Symmetry=b1g 19416 MO Center= 9.1D-18, -1.2D-11, 5.1D-22, r^2= 4.1D-01 19417 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19418 ----- ------------ --------------- ----- ------------ --------------- 19419 11 1.732051 5 Ne dxy 19420 19421 Vector 14 Occ=0.000000D+00 E= 2.759519D+00 Symmetry=ag 19422 MO Center= 1.3D-17, -7.1D-11, -5.3D-18, r^2= 4.1D-01 19423 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19424 ----- ------------ --------------- ----- ------------ --------------- 19425 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx 19426 15 -0.258821 5 Ne dzz 19427 19428 Vector 15 Occ=0.000000D+00 E= 4.985735D+00 Symmetry=ag 19429 MO Center= -5.8D-20, -8.8D-13, 6.5D-18, r^2= 5.5D-01 19430 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19431 ----- ------------ --------------- ----- ------------ --------------- 19432 3 2.634627 5 Ne s 10 -1.412715 5 Ne dxx 19433 13 -1.412715 5 Ne dyy 15 -1.412714 5 Ne dzz 19434 1 -0.439365 5 Ne s 2 0.403692 5 Ne s 19435 19436 19437 center of mass 19438 -------------- 19439 x = 0.00000000 y = 0.00000000 z = 0.00000000 19440 19441 moments of inertia (a.u.) 19442 ------------------ 19443 0.000000000000 0.000000000000 0.000000000000 19444 0.000000000000 0.000000000000 0.000000000000 19445 0.000000000000 0.000000000000 0.000000000000 19446 19447 Multipole analysis of the density 19448 --------------------------------- 19449 19450 L x y z total alpha beta nuclear 19451 - - - - ----- ----- ---- ------- 19452 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 19453 19454 1 1 0 0 0.000000 0.000000 0.000000 0.000000 19455 1 0 1 0 0.000000 0.000000 0.000000 0.000000 19456 1 0 0 1 0.000000 0.000000 0.000000 0.000000 19457 19458 2 2 0 0 -3.180260 -1.590130 -1.590130 0.000000 19459 2 1 1 0 0.000000 0.000000 0.000000 0.000000 19460 2 1 0 1 0.000000 0.000000 0.000000 0.000000 19461 2 0 2 0 -3.180255 -1.590127 -1.590127 0.000000 19462 2 0 1 1 0.000000 0.000000 0.000000 0.000000 19463 2 0 0 2 -3.180266 -1.590133 -1.590133 0.000000 19464 19465 NWChem TDDFT Module 19466 ------------------- 19467 19468 19469 General Information 19470 ------------------- 19471 No. of orbitals : 30 19472 Alpha orbitals : 15 19473 Beta orbitals : 15 19474 Alpha frozen cores : 0 19475 Beta frozen cores : 0 19476 Alpha frozen virtuals : 0 19477 Beta frozen virtuals : 0 19478 Spin multiplicity : 1 19479 Number of AO functions : 15 19480 Use of symmetry is : off 19481 Symmetry adaption is : on 19482 Schwarz screening : 0.10D-07 19483 19484 XC Information 19485 -------------- 19486 MPW1K Method XC Functional 19487 Hartree-Fock (Exact) Exchange 0.43 19488 mPW91 Exchange Functional 0.57 19489 Perdew 1991 Correlation Functional 1.00 non-local 19490 Perdew 1991 LDA Correlation Functional 1.00 local 19491 19492 TDDFT Information 19493 ----------------- 19494 Calculation type : Tamm-Dancoff TDDFT 19495 Wavefunction type : Restricted singlets & triplets 19496 No. of electrons : 10 19497 Alpha electrons : 5 19498 Beta electrons : 5 19499 No. of roots : 1 19500 Max subspacesize : 4200 19501 Max iterations : 100 19502 Target root : 1 19503 Target symmetry : none 19504 Symmetry restriction : off 19505 Algorithm : Optimal 19506 Davidson threshold : 0.10D-03 19507 19508 Memory Information 19509 ------------------ 19510 Available GA space size is 26214175 doubles 19511 Available MA space size is 26213013 doubles 19512 Length of a trial vector is 50 19513 Algorithm : Incore multiple tensor contraction 19514 Estimated peak GA usage is 632525 doubles 19515 Estimated peak MA usage is 600 doubles 19516 19517 1 smallest eigenvalue differences (eV) 19518-------------------------------------------------------- 19519 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 19520-------------------------------------------------------- 19521 1 1 5 6 b3g -0.659 0.901 42.436 19522-------------------------------------------------------- 19523 19524 Entering Davidson iterations 19525 Restricted singlet excited states 19526 19527 Iter NTrls NConv DeltaV DeltaE Time 19528 ---- ------ ------ --------- --------- --------- 19529 1 1 0 0.14E-01 0.10+100 0.2 19530 2 2 0 0.12E-01 0.23E-03 0.2 19531 3 3 0 0.90E-03 0.35E-02 0.2 19532 4 4 1 0.48E-09 0.25E-07 0.2 19533 ---- ------ ------ --------- --------- --------- 19534 Convergence criterion met 19535 19536 Ground state ag -128.913157654552 a.u. 19537 19538 ---------------------------------------------------------------------------- 19539 Root 1 singlet b3g 1.296221902 a.u. 35.2720 eV 19540 ---------------------------------------------------------------------------- 19541 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 19542 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 19543 Transition Moments YY 0.00000 YZ 0.00077 ZZ 0.00000 19544 Dipole Oscillator Strength 0.00000 19545 19546 Occ. 3 b1u --- Virt. 8 b2u 0.70619 19547 Occ. 5 b2u --- Virt. 6 b1u -0.70802 19548 19549 Target root = 1 19550 Target symmetry = none 19551 Ground state energy = -128.913157654552 19552 Excitation energy = 1.296221902334 19553 Excited state energy = -127.616935752218 19554 19555 19556 1 smallest eigenvalue differences (eV) 19557-------------------------------------------------------- 19558 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 19559-------------------------------------------------------- 19560 1 1 5 6 b3g -0.659 0.901 42.436 19561-------------------------------------------------------- 19562 19563 Entering Davidson iterations 19564 Restricted triplet excited states 19565 19566 Iter NTrls NConv DeltaV DeltaE Time 19567 ---- ------ ------ --------- --------- --------- 19568 1 1 0 0.28E-01 0.10+100 0.2 19569 2 2 0 0.53E-01 0.25E-01 0.2 19570 3 3 0 0.40E-02 0.71E-03 0.2 19571 4 4 1 0.26E-10 0.52E-06 0.2 19572 ---- ------ ------ --------- --------- --------- 19573 Convergence criterion met 19574 19575 Ground state ag -128.913157654552 a.u. 19576 19577 ---------------------------------------------------------------------------- 19578 Root 1 triplet b3g 1.243918749 a.u. 33.8488 eV 19579 ---------------------------------------------------------------------------- 19580 Transition Moments Spin forbidden 19581 Oscillator Strength Spin forbidden 19582 19583 Occ. 3 b1u --- Virt. 8 b2u -0.70697 19584 Occ. 5 b2u --- Virt. 6 b1u -0.70723 19585 19586 Target root = 1 19587 Target symmetry = none 19588 Ground state energy = -128.913157654552 19589 Excitation energy = 1.243918749237 19590 Excited state energy = -127.669238905315 19591 19592 19593 Task times cpu: 2.2s wall: 2.2s 19594 19595 19596 NWChem Input Module 19597 ------------------- 19598 19599 19600 19601 NWChem DFT Module 19602 ----------------- 19603 19604 19605 19606 19607 Summary of "ao basis" -> "ao basis" (cartesian) 19608 ------------------------------------------------------------------------------ 19609 Tag Description Shells Functions and Types 19610 ---------------- ------------------------------ ------ --------------------- 19611 Ne user specified 6 15 3s2p1d 19612 19613 19614 Symmetry analysis of basis 19615 -------------------------- 19616 19617 ag 6 19618 au 0 19619 b1g 1 19620 b1u 2 19621 b2g 1 19622 b2u 2 19623 b3g 1 19624 b3u 2 19625 19626 Caching 1-el integrals 19627 19628 General Information 19629 ------------------- 19630 SCF calculation type: DFT 19631 Wavefunction type: closed shell. 19632 No. of atoms : 5 19633 No. of electrons : 10 19634 Alpha electrons : 5 19635 Beta electrons : 5 19636 Charge : 0 19637 Spin multiplicity: 1 19638 Use of symmetry is: off; symmetry adaption is: on 19639 Maximum number of iterations: 30 19640 AO basis - number of functions: 15 19641 number of shells: 6 19642 Convergence on energy requested: 1.00D-06 19643 Convergence on density requested: 1.00D-05 19644 Convergence on gradient requested: 5.00D-04 19645 19646 XC Information 19647 -------------- 19648 PBE96 Method XC Functional 19649 PerdewBurkeErnzerhof Exchange Functional 1.000 19650 Perdew 1991 LDA Correlation Functional 1.000 local 19651 PerdewBurkeErnz. Correlation Functional 1.000 non-local 19652 19653 Grid Information 19654 ---------------- 19655 Grid used for XC integration: medium 19656 Radial quadrature: Mura-Knowles 19657 Angular quadrature: Lebedev. 19658 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 19659 --- ---------- --------- --------- --------- 19660 bq 0.00 0 0.0 0 19661 Ne 0.50 49 3.0 434 19662 Grid pruning is: on 19663 Number of quadrature shells: 49 19664 Spatial weights used: Erf1 19665 19666 Convergence Information 19667 ----------------------- 19668 Convergence aids based upon iterative change in 19669 total energy or number of iterations. 19670 Levelshifting, if invoked, occurs when the 19671 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 19672 DIIS, if invoked, will attempt to extrapolate 19673 using up to (NFOCK): 10 stored Fock matrices. 19674 19675 Damping( 0%) Levelshifting(0.5) DIIS 19676 --------------- ------------------- --------------- 19677 dE on: start ASAP start 19678 dE off: 2 iters 30 iters 30 iters 19679 19680 19681 Screening Tolerance Information 19682 ------------------------------- 19683 Density screening/tol_rho: 1.00D-10 19684 AO Gaussian exp screening on grid/accAOfunc: 14 19685 CD Gaussian exp screening on grid/accCDfunc: 20 19686 XC Gaussian exp screening on grid/accXCfunc: 20 19687 Schwarz screening/accCoul: 1.00D-08 19688 19689 19690 Superposition of Atomic Density Guess 19691 ------------------------------------- 19692 19693 Sum of atomic energies: -128.50462544 19694 19695 Non-variational initial energy 19696 ------------------------------ 19697 19698 Total energy = -128.504625 19699 1-e energy = -182.542959 19700 2-e energy = 54.038334 19701 HOMO = -0.852608 19702 LUMO = 1.078252 19703 19704 19705 Symmetry analysis of molecular orbitals - initial 19706 ------------------------------------------------- 19707 19708 Numbering of irreducible representations: 19709 19710 1 ag 2 au 3 b1g 4 b1u 5 b2g 19711 6 b2u 7 b3g 8 b3u 19712 19713 Orbital symmetries: 19714 19715 1 ag 2 ag 3 b1u 4 b3u 5 b2u 19716 6 b1u 7 b3u 8 b2u 9 ag 10 ag 19717 11 b2g 12 b3g 13 b1g 14 ag 15 ag 19718 19719 Time after variat. SCF: 71.7 19720 Time prior to 1st pass: 71.7 19721 19722 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 19723 Record size in doubles = 12289 No. of grid_pts per rec = 3070 19724 Max. records in memory = 9 Max. recs in file = ********* 19725 19726 19727 Memory utilization after 1st SCF pass: 19728 Heap Space remaining (MW): 13.00 12995161 19729 Stack Space remaining (MW): 13.11 13106992 19730 19731 convergence iter energy DeltaE RMS-Dens Diis-err time 19732 ---------------- ----- ----------------- --------- --------- --------- ------ 19733 d= 0,ls=0.0,diis 1 -128.8319546467 -1.29D+02 7.43D-03 8.30D-02 71.8 19734 d= 0,ls=0.0,diis 2 -128.8323448975 -3.90D-04 5.19D-03 1.34D-02 71.9 19735 d= 0,ls=0.0,diis 3 -128.8326854539 -3.41D-04 2.33D-03 8.51D-03 72.0 19736 d= 0,ls=0.0,diis 4 -128.8332999802 -6.15D-04 7.01D-06 8.08D-08 72.1 19737 d= 0,ls=0.0,diis 5 -128.8332999859 -5.77D-09 8.36D-09 7.49D-14 72.2 19738 19739 19740 Total DFT energy = -128.833299985950 19741 One electron energy = -182.346310527938 19742 Coulomb energy = 65.871622898480 19743 Exchange-Corr. energy = -12.358612356491 19744 Nuclear repulsion energy = 0.000000000000 19745 19746 Numeric. integr. density = 9.999999365775 19747 19748 Total iterative time = 0.4s 19749 19750 19751 19752 Occupations of the irreducible representations 19753 ---------------------------------------------- 19754 19755 irrep alpha beta 19756 -------- -------- -------- 19757 ag 2.0 2.0 19758 au 0.0 0.0 19759 b1g 0.0 0.0 19760 b1u 1.0 1.0 19761 b2g 0.0 0.0 19762 b2u 1.0 1.0 19763 b3g 0.0 0.0 19764 b3u 1.0 1.0 19765 19766 19767 DFT Final Molecular Orbital Analysis 19768 ------------------------------------ 19769 19770 Vector 1 Occ=2.000000D+00 E=-3.049115D+01 Symmetry=ag 19771 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 19772 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19773 ----- ------------ --------------- ----- ------------ --------------- 19774 1 0.999104 5 Ne s 19775 19776 Vector 2 Occ=2.000000D+00 E=-1.324549D+00 Symmetry=ag 19777 MO Center= -3.3D-17, -2.7D-10, 2.5D-17, r^2= 2.7D-01 19778 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19779 ----- ------------ --------------- ----- ------------ --------------- 19780 2 0.567112 5 Ne s 3 0.523867 5 Ne s 19781 1 -0.259489 5 Ne s 19782 19783 Vector 3 Occ=2.000000D+00 E=-4.819768D-01 Symmetry=b1u 19784 MO Center= -3.9D-18, -6.5D-10, 1.6D-17, r^2= 3.5D-01 19785 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19786 ----- ------------ --------------- ----- ------------ --------------- 19787 6 0.803136 5 Ne pz 9 0.332037 5 Ne pz 19788 19789 Vector 4 Occ=2.000000D+00 E=-4.819745D-01 Symmetry=b3u 19790 MO Center= -1.8D-18, -6.5D-10, -1.5D-17, r^2= 3.5D-01 19791 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19792 ----- ------------ --------------- ----- ------------ --------------- 19793 4 0.803138 5 Ne px 7 0.332035 5 Ne px 19794 19795 Vector 5 Occ=2.000000D+00 E=-4.819722D-01 Symmetry=b2u 19796 MO Center= -1.2D-20, 2.7D-10, 2.2D-21, r^2= 3.5D-01 19797 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19798 ----- ------------ --------------- ----- ------------ --------------- 19799 5 0.803140 5 Ne py 8 0.332033 5 Ne py 19800 19801 Vector 6 Occ=0.000000D+00 E= 7.819984D-01 Symmetry=b1u 19802 MO Center= -6.7D-34, -1.5D-25, 1.3D-18, r^2= 1.1D+00 19803 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19804 ----- ------------ --------------- ----- ------------ --------------- 19805 9 1.075380 5 Ne pz 6 -0.788456 5 Ne pz 19806 19807 Vector 7 Occ=0.000000D+00 E= 7.820056D-01 Symmetry=b3u 19808 MO Center= -2.4D-16, -2.4D-10, 6.7D-18, r^2= 1.1D+00 19809 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19810 ----- ------------ --------------- ----- ------------ --------------- 19811 7 1.075381 5 Ne px 4 -0.788454 5 Ne px 19812 19813 Vector 8 Occ=0.000000D+00 E= 7.820128D-01 Symmetry=b2u 19814 MO Center= -1.6D-21, 6.2D-12, -2.4D-27, r^2= 1.1D+00 19815 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19816 ----- ------------ --------------- ----- ------------ --------------- 19817 8 1.075381 5 Ne py 5 -0.788453 5 Ne py 19818 19819 Vector 9 Occ=0.000000D+00 E= 1.050252D+00 Symmetry=ag 19820 MO Center= 2.5D-16, 3.1D-26, -7.3D-17, r^2= 9.2D-01 19821 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19822 ----- ------------ --------------- ----- ------------ --------------- 19823 3 2.614092 5 Ne s 2 -1.479907 5 Ne s 19824 10 -0.542298 5 Ne dxx 13 -0.542299 5 Ne dyy 19825 15 -0.542296 5 Ne dzz 19826 19827 Vector 10 Occ=0.000000D+00 E= 2.596807D+00 Symmetry=ag 19828 MO Center= 3.6D-17, -7.5D-27, 2.7D-17, r^2= 4.1D-01 19829 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19830 ----- ------------ --------------- ----- ------------ --------------- 19831 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 19832 13 -0.258819 5 Ne dyy 19833 19834 Vector 11 Occ=0.000000D+00 E= 2.596807D+00 Symmetry=b2g 19835 MO Center= 3.5D-18, -1.3D-27, 8.1D-18, r^2= 4.1D-01 19836 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19837 ----- ------------ --------------- ----- ------------ --------------- 19838 12 1.732051 5 Ne dxz 19839 19840 Vector 12 Occ=0.000000D+00 E= 2.596809D+00 Symmetry=b3g 19841 MO Center= 3.9D-19, 6.5D-10, -3.0D-21, r^2= 4.1D-01 19842 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19843 ----- ------------ --------------- ----- ------------ --------------- 19844 14 1.732051 5 Ne dyz 19845 19846 Vector 13 Occ=0.000000D+00 E= 2.596811D+00 Symmetry=b1g 19847 MO Center= -1.6D-25, 8.9D-10, -9.4D-20, r^2= 4.1D-01 19848 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19849 ----- ------------ --------------- ----- ------------ --------------- 19850 11 1.732051 5 Ne dxy 19851 19852 Vector 14 Occ=0.000000D+00 E= 2.596811D+00 Symmetry=ag 19853 MO Center= -5.8D-18, -6.8D-27, 3.9D-18, r^2= 4.1D-01 19854 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19855 ----- ------------ --------------- ----- ------------ --------------- 19856 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx 19857 15 -0.258819 5 Ne dzz 19858 19859 Vector 15 Occ=0.000000D+00 E= 4.745134D+00 Symmetry=ag 19860 MO Center= -4.1D-18, 7.6D-25, 5.0D-20, r^2= 5.6D-01 19861 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 19862 ----- ------------ --------------- ----- ------------ --------------- 19863 3 2.658522 5 Ne s 10 -1.417921 5 Ne dxx 19864 13 -1.417922 5 Ne dyy 15 -1.417921 5 Ne dzz 19865 1 -0.439896 5 Ne s 2 0.388638 5 Ne s 19866 19867 19868 center of mass 19869 -------------- 19870 x = 0.00000000 y = 0.00000000 z = 0.00000000 19871 19872 moments of inertia (a.u.) 19873 ------------------ 19874 0.000000000000 0.000000000000 0.000000000000 19875 0.000000000000 0.000000000000 0.000000000000 19876 0.000000000000 0.000000000000 0.000000000000 19877 19878 Multipole analysis of the density 19879 --------------------------------- 19880 19881 L x y z total alpha beta nuclear 19882 - - - - ----- ----- ---- ------- 19883 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 19884 19885 1 1 0 0 0.000000 0.000000 0.000000 0.000000 19886 1 0 1 0 0.000000 0.000000 0.000000 0.000000 19887 1 0 0 1 0.000000 0.000000 0.000000 0.000000 19888 19889 2 2 0 0 -3.210798 -1.605399 -1.605399 0.000000 19890 2 1 1 0 0.000000 0.000000 0.000000 0.000000 19891 2 1 0 1 0.000000 0.000000 0.000000 0.000000 19892 2 0 2 0 -3.210792 -1.605396 -1.605396 0.000000 19893 2 0 1 1 0.000000 0.000000 0.000000 0.000000 19894 2 0 0 2 -3.210804 -1.605402 -1.605402 0.000000 19895 19896 NWChem TDDFT Module 19897 ------------------- 19898 19899 19900 General Information 19901 ------------------- 19902 No. of orbitals : 30 19903 Alpha orbitals : 15 19904 Beta orbitals : 15 19905 Alpha frozen cores : 0 19906 Beta frozen cores : 0 19907 Alpha frozen virtuals : 0 19908 Beta frozen virtuals : 0 19909 Spin multiplicity : 1 19910 Number of AO functions : 15 19911 Use of symmetry is : off 19912 Symmetry adaption is : on 19913 Schwarz screening : 0.10D-07 19914 19915 XC Information 19916 -------------- 19917 PBE96 Method XC Functional 19918 PerdewBurkeErnzerhof Exchange Functional 1.00 19919 Perdew 1991 LDA Correlation Functional 1.00 local 19920 PerdewBurkeErnz. Correlation Functional 1.00 non-local 19921 19922 TDDFT Information 19923 ----------------- 19924 Calculation type : Tamm-Dancoff TDDFT 19925 Wavefunction type : Restricted singlets & triplets 19926 No. of electrons : 10 19927 Alpha electrons : 5 19928 Beta electrons : 5 19929 No. of roots : 1 19930 Max subspacesize : 4200 19931 Max iterations : 100 19932 Target root : 1 19933 Target symmetry : none 19934 Symmetry restriction : off 19935 Algorithm : Optimal 19936 Davidson threshold : 0.10D-03 19937 19938 Memory Information 19939 ------------------ 19940 Available GA space size is 26214175 doubles 19941 Available MA space size is 26213013 doubles 19942 Length of a trial vector is 50 19943 Algorithm : Incore multiple tensor contraction 19944 Estimated peak GA usage is 632525 doubles 19945 Estimated peak MA usage is 600 doubles 19946 19947 1 smallest eigenvalue differences (eV) 19948-------------------------------------------------------- 19949 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 19950-------------------------------------------------------- 19951 1 1 5 6 b3g -0.482 0.782 34.394 19952-------------------------------------------------------- 19953 19954 Entering Davidson iterations 19955 Restricted singlet excited states 19956 19957 Iter NTrls NConv DeltaV DeltaE Time 19958 ---- ------ ------ --------- --------- --------- 19959 1 1 0 0.16E-01 0.10+100 0.1 19960 2 2 0 0.11E-01 0.45E-02 0.1 19961 3 3 1 0.45E-05 0.48E-04 0.1 19962 ---- ------ ------ --------- --------- --------- 19963 Convergence criterion met 19964 19965 Ground state ag -128.833299985950 a.u. 19966 19967 ---------------------------------------------------------------------------- 19968 Root 1 singlet b3g 1.263980084 a.u. 34.3947 eV 19969 ---------------------------------------------------------------------------- 19970 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 19971 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 19972 Transition Moments YY 0.00000 YZ -0.00063 ZZ 0.00000 19973 Dipole Oscillator Strength 0.00000 19974 19975 Occ. 3 b1u --- Virt. 8 b2u -0.70636 19976 Occ. 5 b2u --- Virt. 6 b1u 0.70785 19977 19978 Target root = 1 19979 Target symmetry = none 19980 Ground state energy = -128.833299985950 19981 Excitation energy = 1.263980084058 19982 Excited state energy = -127.569319901891 19983 19984 19985 1 smallest eigenvalue differences (eV) 19986-------------------------------------------------------- 19987 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 19988-------------------------------------------------------- 19989 1 1 5 6 b3g -0.482 0.782 34.394 19990-------------------------------------------------------- 19991 19992 Entering Davidson iterations 19993 Restricted triplet excited states 19994 19995 Iter NTrls NConv DeltaV DeltaE Time 19996 ---- ------ ------ --------- --------- --------- 19997 1 1 0 0.27E-01 0.10+100 0.1 19998 2 2 0 0.50E-02 0.26E-01 0.1 19999 3 3 1 0.58E-04 0.75E-05 0.1 20000 ---- ------ ------ --------- --------- --------- 20001 Convergence criterion met 20002 20003 Ground state ag -128.833299985950 a.u. 20004 20005 ---------------------------------------------------------------------------- 20006 Root 1 triplet b3g 1.212703622 a.u. 32.9994 eV 20007 ---------------------------------------------------------------------------- 20008 Transition Moments Spin forbidden 20009 Oscillator Strength Spin forbidden 20010 20011 Occ. 3 b1u --- Virt. 8 b2u -0.70697 20012 Occ. 5 b2u --- Virt. 6 b1u -0.70724 20013 20014 Target root = 1 20015 Target symmetry = none 20016 Ground state energy = -128.833299985950 20017 Excitation energy = 1.212703622381 20018 Excited state energy = -127.620596363568 20019 20020 20021 Task times cpu: 1.1s wall: 1.1s 20022 20023 20024 NWChem Input Module 20025 ------------------- 20026 20027 20028 pbe96 is a nonlocal functional; adding pw91lda local functional. 20029 20030 NWChem DFT Module 20031 ----------------- 20032 20033 20034 20035 20036 Summary of "ao basis" -> "ao basis" (cartesian) 20037 ------------------------------------------------------------------------------ 20038 Tag Description Shells Functions and Types 20039 ---------------- ------------------------------ ------ --------------------- 20040 Ne user specified 6 15 3s2p1d 20041 20042 20043 Symmetry analysis of basis 20044 -------------------------- 20045 20046 ag 6 20047 au 0 20048 b1g 1 20049 b1u 2 20050 b2g 1 20051 b2u 2 20052 b3g 1 20053 b3u 2 20054 20055 Caching 1-el integrals 20056 20057 General Information 20058 ------------------- 20059 SCF calculation type: DFT 20060 Wavefunction type: closed shell. 20061 No. of atoms : 5 20062 No. of electrons : 10 20063 Alpha electrons : 5 20064 Beta electrons : 5 20065 Charge : 0 20066 Spin multiplicity: 1 20067 Use of symmetry is: off; symmetry adaption is: on 20068 Maximum number of iterations: 30 20069 AO basis - number of functions: 15 20070 number of shells: 6 20071 Convergence on energy requested: 1.00D-06 20072 Convergence on density requested: 1.00D-05 20073 Convergence on gradient requested: 5.00D-04 20074 20075 XC Information 20076 -------------- 20077 RevPBE Exchange Functional 1.000 20078 Perdew 1991 LDA Correlation Functional 1.000 local 20079 PerdewBurkeErnz. Correlation Functional 1.000 non-local 20080 20081 Grid Information 20082 ---------------- 20083 Grid used for XC integration: medium 20084 Radial quadrature: Mura-Knowles 20085 Angular quadrature: Lebedev. 20086 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 20087 --- ---------- --------- --------- --------- 20088 bq 0.00 0 0.0 0 20089 Ne 0.50 49 3.0 434 20090 Grid pruning is: on 20091 Number of quadrature shells: 49 20092 Spatial weights used: Erf1 20093 20094 Convergence Information 20095 ----------------------- 20096 Convergence aids based upon iterative change in 20097 total energy or number of iterations. 20098 Levelshifting, if invoked, occurs when the 20099 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 20100 DIIS, if invoked, will attempt to extrapolate 20101 using up to (NFOCK): 10 stored Fock matrices. 20102 20103 Damping( 0%) Levelshifting(0.5) DIIS 20104 --------------- ------------------- --------------- 20105 dE on: start ASAP start 20106 dE off: 2 iters 30 iters 30 iters 20107 20108 20109 Screening Tolerance Information 20110 ------------------------------- 20111 Density screening/tol_rho: 1.00D-10 20112 AO Gaussian exp screening on grid/accAOfunc: 14 20113 CD Gaussian exp screening on grid/accCDfunc: 20 20114 XC Gaussian exp screening on grid/accXCfunc: 20 20115 Schwarz screening/accCoul: 1.00D-08 20116 20117 20118 Superposition of Atomic Density Guess 20119 ------------------------------------- 20120 20121 Sum of atomic energies: -128.50462544 20122 20123 Non-variational initial energy 20124 ------------------------------ 20125 20126 Total energy = -128.504625 20127 1-e energy = -182.542959 20128 2-e energy = 54.038334 20129 HOMO = -0.852608 20130 LUMO = 1.078252 20131 20132 20133 Symmetry analysis of molecular orbitals - initial 20134 ------------------------------------------------- 20135 20136 Numbering of irreducible representations: 20137 20138 1 ag 2 au 3 b1g 4 b1u 5 b2g 20139 6 b2u 7 b3g 8 b3u 20140 20141 Orbital symmetries: 20142 20143 1 ag 2 ag 3 b1u 4 b3u 5 b2u 20144 6 b1u 7 b3u 8 b2u 9 ag 10 ag 20145 11 b2g 12 b3g 13 b1g 14 ag 15 ag 20146 20147 Time after variat. SCF: 72.8 20148 Time prior to 1st pass: 72.8 20149 20150 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 20151 Record size in doubles = 12289 No. of grid_pts per rec = 3070 20152 Max. records in memory = 9 Max. recs in file = ********* 20153 20154 20155 Memory utilization after 1st SCF pass: 20156 Heap Space remaining (MW): 13.00 12995161 20157 Stack Space remaining (MW): 13.11 13106992 20158 20159 convergence iter energy DeltaE RMS-Dens Diis-err time 20160 ---------------- ----- ----------------- --------- --------- --------- ------ 20161 d= 0,ls=0.0,diis 1 -128.9004770921 -1.29D+02 6.66D-03 6.72D-02 72.9 20162 d= 0,ls=0.0,diis 2 -128.9007813438 -3.04D-04 4.68D-03 1.12D-02 73.0 20163 d= 0,ls=0.0,diis 3 -128.9010907782 -3.09D-04 2.07D-03 6.70D-03 73.1 20164 d= 0,ls=0.0,diis 4 -128.9015753811 -4.85D-04 6.51D-06 6.71D-08 73.1 20165 d= 0,ls=0.0,diis 5 -128.9015753859 -4.87D-09 2.63D-08 1.09D-12 73.2 20166 20167 20168 Total DFT energy = -128.901575385947 20169 One electron energy = -182.362144743713 20170 Coulomb energy = 65.890313503432 20171 Exchange-Corr. energy = -12.429744145667 20172 Nuclear repulsion energy = 0.000000000000 20173 20174 Numeric. integr. density = 9.999999366721 20175 20176 Total iterative time = 0.4s 20177 20178 20179 20180 Occupations of the irreducible representations 20181 ---------------------------------------------- 20182 20183 irrep alpha beta 20184 -------- -------- -------- 20185 ag 2.0 2.0 20186 au 0.0 0.0 20187 b1g 0.0 0.0 20188 b1u 1.0 1.0 20189 b2g 0.0 0.0 20190 b2u 1.0 1.0 20191 b3g 0.0 0.0 20192 b3u 1.0 1.0 20193 20194 20195 DFT Final Molecular Orbital Analysis 20196 ------------------------------------ 20197 20198 Vector 1 Occ=2.000000D+00 E=-3.050005D+01 Symmetry=ag 20199 MO Center= 1.6D-19, 6.8D-14, -1.3D-19, r^2= 9.5D-03 20200 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20201 ----- ------------ --------------- ----- ------------ --------------- 20202 1 0.999276 5 Ne s 20203 20204 Vector 2 Occ=2.000000D+00 E=-1.325589D+00 Symmetry=ag 20205 MO Center= 6.8D-35, -1.0D-28, -5.5D-35, r^2= 2.7D-01 20206 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20207 ----- ------------ --------------- ----- ------------ --------------- 20208 2 0.568552 5 Ne s 3 0.520424 5 Ne s 20209 1 -0.259171 5 Ne s 20210 20211 Vector 3 Occ=2.000000D+00 E=-4.791129D-01 Symmetry=b1u 20212 MO Center= -3.6D-37, -3.9D-35, 8.9D-20, r^2= 3.5D-01 20213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20214 ----- ------------ --------------- ----- ------------ --------------- 20215 6 0.803319 5 Ne pz 9 0.331789 5 Ne pz 20216 20217 Vector 4 Occ=2.000000D+00 E=-4.791106D-01 Symmetry=b3u 20218 MO Center= -5.5D-17, -3.2D-10, 3.1D-18, r^2= 3.5D-01 20219 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20220 ----- ------------ --------------- ----- ------------ --------------- 20221 4 0.803320 5 Ne px 7 0.331786 5 Ne px 20222 20223 Vector 5 Occ=2.000000D+00 E=-4.791083D-01 Symmetry=b2u 20224 MO Center= 2.8D-17, 1.5D-10, -4.2D-17, r^2= 3.5D-01 20225 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20226 ----- ------------ --------------- ----- ------------ --------------- 20227 5 0.803322 5 Ne py 8 0.331784 5 Ne py 20228 20229 Vector 6 Occ=0.000000D+00 E= 7.898428D-01 Symmetry=b1u 20230 MO Center= 2.1D-18, -6.2D-10, -4.3D-16, r^2= 1.1D+00 20231 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20232 ----- ------------ --------------- ----- ------------ --------------- 20233 9 1.075457 5 Ne pz 6 -0.788270 5 Ne pz 20234 20235 Vector 7 Occ=0.000000D+00 E= 7.898500D-01 Symmetry=b3u 20236 MO Center= 7.5D-16, -6.2D-10, -1.8D-18, r^2= 1.1D+00 20237 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20238 ----- ------------ --------------- ----- ------------ --------------- 20239 7 1.075457 5 Ne px 4 -0.788269 5 Ne px 20240 20241 Vector 8 Occ=0.000000D+00 E= 7.898572D-01 Symmetry=b2u 20242 MO Center= 1.0D-20, -1.5D-13, -1.8D-21, r^2= 1.1D+00 20243 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20244 ----- ------------ --------------- ----- ------------ --------------- 20245 8 1.075458 5 Ne py 5 -0.788267 5 Ne py 20246 20247 Vector 9 Occ=0.000000D+00 E= 1.057034D+00 Symmetry=ag 20248 MO Center= -6.9D-16, -1.4D-09, 4.4D-16, r^2= 9.2D-01 20249 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20250 ----- ------------ --------------- ----- ------------ --------------- 20251 3 2.612112 5 Ne s 2 -1.479684 5 Ne s 20252 10 -0.540949 5 Ne dxx 13 -0.540950 5 Ne dyy 20253 15 -0.540947 5 Ne dzz 20254 20255 Vector 10 Occ=0.000000D+00 E= 2.596035D+00 Symmetry=ag 20256 MO Center= -1.0D-17, 8.6D-11, -1.7D-17, r^2= 4.1D-01 20257 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20258 ----- ------------ --------------- ----- ------------ --------------- 20259 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 20260 13 -0.258819 5 Ne dyy 20261 20262 Vector 11 Occ=0.000000D+00 E= 2.596035D+00 Symmetry=b2g 20263 MO Center= -1.7D-18, 4.2D-26, -1.5D-18, r^2= 4.1D-01 20264 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20265 ----- ------------ --------------- ----- ------------ --------------- 20266 12 1.732051 5 Ne dxz 20267 20268 Vector 12 Occ=0.000000D+00 E= 2.596037D+00 Symmetry=b3g 20269 MO Center= -4.0D-19, 6.2D-10, 4.2D-17, r^2= 4.1D-01 20270 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20271 ----- ------------ --------------- ----- ------------ --------------- 20272 14 1.732051 5 Ne dyz 20273 20274 Vector 13 Occ=0.000000D+00 E= 2.596039D+00 Symmetry=b1g 20275 MO Center= -2.9D-17, 9.4D-10, 2.5D-19, r^2= 4.1D-01 20276 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20277 ----- ------------ --------------- ----- ------------ --------------- 20278 11 1.732051 5 Ne dxy 20279 20280 Vector 14 Occ=0.000000D+00 E= 2.596039D+00 Symmetry=ag 20281 MO Center= -7.7D-19, 1.1D-09, 3.5D-18, r^2= 4.1D-01 20282 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20283 ----- ------------ --------------- ----- ------------ --------------- 20284 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx 20285 15 -0.258819 5 Ne dzz 20286 20287 Vector 15 Occ=0.000000D+00 E= 4.747571D+00 Symmetry=ag 20288 MO Center= 5.3D-18, 3.7D-14, 3.1D-18, r^2= 5.6D-01 20289 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20290 ----- ------------ --------------- ----- ------------ --------------- 20291 3 2.661142 5 Ne s 10 -1.418434 5 Ne dxx 20292 13 -1.418435 5 Ne dyy 15 -1.418434 5 Ne dzz 20293 1 -0.439693 5 Ne s 2 0.387388 5 Ne s 20294 20295 20296 center of mass 20297 -------------- 20298 x = 0.00000000 y = 0.00000000 z = 0.00000000 20299 20300 moments of inertia (a.u.) 20301 ------------------ 20302 0.000000000000 0.000000000000 0.000000000000 20303 0.000000000000 0.000000000000 0.000000000000 20304 0.000000000000 0.000000000000 0.000000000000 20305 20306 Multipole analysis of the density 20307 --------------------------------- 20308 20309 L x y z total alpha beta nuclear 20310 - - - - ----- ----- ---- ------- 20311 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 20312 20313 1 1 0 0 0.000000 0.000000 0.000000 0.000000 20314 1 0 1 0 0.000000 0.000000 0.000000 0.000000 20315 1 0 0 1 0.000000 0.000000 0.000000 0.000000 20316 20317 2 2 0 0 -3.208135 -1.604067 -1.604067 0.000000 20318 2 1 1 0 0.000000 0.000000 0.000000 0.000000 20319 2 1 0 1 0.000000 0.000000 0.000000 0.000000 20320 2 0 2 0 -3.208129 -1.604064 -1.604064 0.000000 20321 2 0 1 1 0.000000 0.000000 0.000000 0.000000 20322 2 0 0 2 -3.208140 -1.604070 -1.604070 0.000000 20323 20324 NWChem TDDFT Module 20325 ------------------- 20326 20327 20328 General Information 20329 ------------------- 20330 No. of orbitals : 30 20331 Alpha orbitals : 15 20332 Beta orbitals : 15 20333 Alpha frozen cores : 0 20334 Beta frozen cores : 0 20335 Alpha frozen virtuals : 0 20336 Beta frozen virtuals : 0 20337 Spin multiplicity : 1 20338 Number of AO functions : 15 20339 Use of symmetry is : off 20340 Symmetry adaption is : on 20341 Schwarz screening : 0.10D-07 20342 20343 XC Information 20344 -------------- 20345 RevPBE Exchange Functional 1.00 20346 Perdew 1991 LDA Correlation Functional 1.00 local 20347 PerdewBurkeErnz. Correlation Functional 1.00 non-local 20348 20349 TDDFT Information 20350 ----------------- 20351 Calculation type : Tamm-Dancoff TDDFT 20352 Wavefunction type : Restricted singlets & triplets 20353 No. of electrons : 10 20354 Alpha electrons : 5 20355 Beta electrons : 5 20356 No. of roots : 1 20357 Max subspacesize : 4200 20358 Max iterations : 100 20359 Target root : 1 20360 Target symmetry : none 20361 Symmetry restriction : off 20362 Algorithm : Optimal 20363 Davidson threshold : 0.10D-03 20364 20365 Memory Information 20366 ------------------ 20367 Available GA space size is 26214175 doubles 20368 Available MA space size is 26213013 doubles 20369 Length of a trial vector is 50 20370 Algorithm : Incore multiple tensor contraction 20371 Estimated peak GA usage is 632525 doubles 20372 Estimated peak MA usage is 600 doubles 20373 20374 1 smallest eigenvalue differences (eV) 20375-------------------------------------------------------- 20376 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 20377-------------------------------------------------------- 20378 1 1 5 6 b3g -0.479 0.790 34.530 20379-------------------------------------------------------- 20380 20381 Entering Davidson iterations 20382 Restricted singlet excited states 20383 20384 Iter NTrls NConv DeltaV DeltaE Time 20385 ---- ------ ------ --------- --------- --------- 20386 1 1 0 0.16E-01 0.10+100 0.1 20387 2 2 0 0.12E-01 0.26E-02 0.1 20388 3 3 1 0.28E-05 0.50E-04 0.1 20389 ---- ------ ------ --------- --------- --------- 20390 Convergence criterion met 20391 20392 Ground state ag -128.901575385947 a.u. 20393 20394 ---------------------------------------------------------------------------- 20395 Root 1 singlet b3g 1.268960642 a.u. 34.5302 eV 20396 ---------------------------------------------------------------------------- 20397 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 20398 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 20399 Transition Moments YY 0.00000 YZ -0.00109 ZZ 0.00000 20400 Dipole Oscillator Strength 0.00000 20401 20402 Occ. 3 b1u --- Virt. 8 b2u -0.70583 20403 Occ. 5 b2u --- Virt. 6 b1u 0.70839 20404 20405 Target root = 1 20406 Target symmetry = none 20407 Ground state energy = -128.901575385947 20408 Excitation energy = 1.268960641783 20409 Excited state energy = -127.632614744164 20410 20411 20412 1 smallest eigenvalue differences (eV) 20413-------------------------------------------------------- 20414 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 20415-------------------------------------------------------- 20416 1 1 5 6 b3g -0.479 0.790 34.530 20417-------------------------------------------------------- 20418 20419 Entering Davidson iterations 20420 Restricted triplet excited states 20421 20422 Iter NTrls NConv DeltaV DeltaE Time 20423 ---- ------ ------ --------- --------- --------- 20424 1 1 0 0.28E-01 0.10+100 0.1 20425 2 2 0 0.48E-02 0.27E-01 0.1 20426 3 3 1 0.63E-04 0.66E-05 0.1 20427 ---- ------ ------ --------- --------- --------- 20428 Convergence criterion met 20429 20430 Ground state ag -128.901575385947 a.u. 20431 20432 ---------------------------------------------------------------------------- 20433 Root 1 triplet b3g 1.213956603 a.u. 33.0335 eV 20434 ---------------------------------------------------------------------------- 20435 Transition Moments Spin forbidden 20436 Oscillator Strength Spin forbidden 20437 20438 Occ. 3 b1u --- Virt. 8 b2u -0.70698 20439 Occ. 5 b2u --- Virt. 6 b1u -0.70723 20440 20441 Target root = 1 20442 Target symmetry = none 20443 Ground state energy = -128.901575385947 20444 Excitation energy = 1.213956602704 20445 Excited state energy = -127.687618783243 20446 20447 20448 Task times cpu: 1.1s wall: 1.1s 20449 20450 20451 NWChem Input Module 20452 ------------------- 20453 20454 20455 pbe96 is a nonlocal functional; adding pw91lda local functional. 20456 20457 NWChem DFT Module 20458 ----------------- 20459 20460 20461 20462 20463 Summary of "ao basis" -> "ao basis" (cartesian) 20464 ------------------------------------------------------------------------------ 20465 Tag Description Shells Functions and Types 20466 ---------------- ------------------------------ ------ --------------------- 20467 Ne user specified 6 15 3s2p1d 20468 20469 20470 Symmetry analysis of basis 20471 -------------------------- 20472 20473 ag 6 20474 au 0 20475 b1g 1 20476 b1u 2 20477 b2g 1 20478 b2u 2 20479 b3g 1 20480 b3u 2 20481 20482 Caching 1-el integrals 20483 20484 General Information 20485 ------------------- 20486 SCF calculation type: DFT 20487 Wavefunction type: closed shell. 20488 No. of atoms : 5 20489 No. of electrons : 10 20490 Alpha electrons : 5 20491 Beta electrons : 5 20492 Charge : 0 20493 Spin multiplicity: 1 20494 Use of symmetry is: off; symmetry adaption is: on 20495 Maximum number of iterations: 30 20496 AO basis - number of functions: 15 20497 number of shells: 6 20498 Convergence on energy requested: 1.00D-06 20499 Convergence on density requested: 1.00D-05 20500 Convergence on gradient requested: 5.00D-04 20501 20502 XC Information 20503 -------------- 20504 RPBE Exchange Functional 1.000 20505 Perdew 1991 LDA Correlation Functional 1.000 local 20506 PerdewBurkeErnz. Correlation Functional 1.000 non-local 20507 20508 Grid Information 20509 ---------------- 20510 Grid used for XC integration: medium 20511 Radial quadrature: Mura-Knowles 20512 Angular quadrature: Lebedev. 20513 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 20514 --- ---------- --------- --------- --------- 20515 bq 0.00 0 0.0 0 20516 Ne 0.50 49 3.0 434 20517 Grid pruning is: on 20518 Number of quadrature shells: 49 20519 Spatial weights used: Erf1 20520 20521 Convergence Information 20522 ----------------------- 20523 Convergence aids based upon iterative change in 20524 total energy or number of iterations. 20525 Levelshifting, if invoked, occurs when the 20526 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 20527 DIIS, if invoked, will attempt to extrapolate 20528 using up to (NFOCK): 10 stored Fock matrices. 20529 20530 Damping( 0%) Levelshifting(0.5) DIIS 20531 --------------- ------------------- --------------- 20532 dE on: start ASAP start 20533 dE off: 2 iters 30 iters 30 iters 20534 20535 20536 Screening Tolerance Information 20537 ------------------------------- 20538 Density screening/tol_rho: 1.00D-10 20539 AO Gaussian exp screening on grid/accAOfunc: 14 20540 CD Gaussian exp screening on grid/accCDfunc: 20 20541 XC Gaussian exp screening on grid/accXCfunc: 20 20542 Schwarz screening/accCoul: 1.00D-08 20543 20544 20545 Superposition of Atomic Density Guess 20546 ------------------------------------- 20547 20548 Sum of atomic energies: -128.50462544 20549 20550 Non-variational initial energy 20551 ------------------------------ 20552 20553 Total energy = -128.504625 20554 1-e energy = -182.542959 20555 2-e energy = 54.038334 20556 HOMO = -0.852608 20557 LUMO = 1.078252 20558 20559 20560 Symmetry analysis of molecular orbitals - initial 20561 ------------------------------------------------- 20562 20563 Numbering of irreducible representations: 20564 20565 1 ag 2 au 3 b1g 4 b1u 5 b2g 20566 6 b2u 7 b3g 8 b3u 20567 20568 Orbital symmetries: 20569 20570 1 ag 2 ag 3 b1u 4 b3u 5 b2u 20571 6 b1u 7 b3u 8 b2u 9 ag 10 ag 20572 11 b2g 12 b3g 13 b1g 14 ag 15 ag 20573 20574 Time after variat. SCF: 73.9 20575 Time prior to 1st pass: 73.9 20576 20577 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 20578 Record size in doubles = 12289 No. of grid_pts per rec = 3070 20579 Max. records in memory = 9 Max. recs in file = ********* 20580 20581 20582 Memory utilization after 1st SCF pass: 20583 Heap Space remaining (MW): 13.00 12995161 20584 Stack Space remaining (MW): 13.11 13106992 20585 20586 convergence iter energy DeltaE RMS-Dens Diis-err time 20587 ---------------- ----- ----------------- --------- --------- --------- ------ 20588 d= 0,ls=0.0,diis 1 -128.9228816886 -1.29D+02 6.55D-03 6.22D-02 74.0 20589 d= 0,ls=0.0,diis 2 -128.9231065423 -2.25D-04 4.69D-03 1.16D-02 74.0 20590 d= 0,ls=0.0,diis 3 -128.9234656876 -3.59D-04 2.03D-03 6.46D-03 74.1 20591 d= 0,ls=0.0,diis 4 -128.9239331246 -4.67D-04 7.07D-06 7.50D-08 74.2 20592 d= 0,ls=0.0,diis 5 -128.9239331302 -5.57D-09 3.89D-08 2.64D-12 74.3 20593 20594 20595 Total DFT energy = -128.923933130201 20596 One electron energy = -182.360027276078 20597 Coulomb energy = 65.888199029559 20598 Exchange-Corr. energy = -12.452104883681 20599 Nuclear repulsion energy = 0.000000000000 20600 20601 Numeric. integr. density = 9.999999365811 20602 20603 Total iterative time = 0.4s 20604 20605 20606 20607 Occupations of the irreducible representations 20608 ---------------------------------------------- 20609 20610 irrep alpha beta 20611 -------- -------- -------- 20612 ag 2.0 2.0 20613 au 0.0 0.0 20614 b1g 0.0 0.0 20615 b1u 1.0 1.0 20616 b2g 0.0 0.0 20617 b2u 1.0 1.0 20618 b3g 0.0 0.0 20619 b3u 1.0 1.0 20620 20621 20622 DFT Final Molecular Orbital Analysis 20623 ------------------------------------ 20624 20625 Vector 1 Occ=2.000000D+00 E=-3.050528D+01 Symmetry=ag 20626 MO Center= -4.5D-20, -2.8D-14, 1.6D-19, r^2= 9.5D-03 20627 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20628 ----- ------------ --------------- ----- ------------ --------------- 20629 1 0.999341 5 Ne s 20630 20631 Vector 2 Occ=2.000000D+00 E=-1.326457D+00 Symmetry=ag 20632 MO Center= 3.6D-17, -1.2D-10, 1.0D-18, r^2= 2.7D-01 20633 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20634 ----- ------------ --------------- ----- ------------ --------------- 20635 2 0.569455 5 Ne s 3 0.518916 5 Ne s 20636 1 -0.259107 5 Ne s 20637 20638 Vector 3 Occ=2.000000D+00 E=-4.787725D-01 Symmetry=b1u 20639 MO Center= 6.7D-17, -2.3D-10, -8.0D-17, r^2= 3.5D-01 20640 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20641 ----- ------------ --------------- ----- ------------ --------------- 20642 6 0.803140 5 Ne pz 9 0.332033 5 Ne pz 20643 20644 Vector 4 Occ=2.000000D+00 E=-4.787702D-01 Symmetry=b3u 20645 MO Center= -4.3D-17, -2.2D-26, -1.5D-26, r^2= 3.5D-01 20646 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20647 ----- ------------ --------------- ----- ------------ --------------- 20648 4 0.803141 5 Ne px 7 0.332030 5 Ne px 20649 20650 Vector 5 Occ=2.000000D+00 E=-4.787679D-01 Symmetry=b2u 20651 MO Center= -7.8D-27, 1.2D-10, -2.0D-21, r^2= 3.5D-01 20652 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20653 ----- ------------ --------------- ----- ------------ --------------- 20654 5 0.803143 5 Ne py 8 0.332028 5 Ne py 20655 20656 Vector 6 Occ=0.000000D+00 E= 7.890523D-01 Symmetry=b1u 20657 MO Center= -3.0D-17, -4.8D-10, -2.3D-16, r^2= 1.1D+00 20658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20659 ----- ------------ --------------- ----- ------------ --------------- 20660 9 1.075381 5 Ne pz 6 -0.788453 5 Ne pz 20661 20662 Vector 7 Occ=0.000000D+00 E= 7.890595D-01 Symmetry=b3u 20663 MO Center= 2.5D-15, -4.8D-10, -2.7D-18, r^2= 1.1D+00 20664 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20665 ----- ------------ --------------- ----- ------------ --------------- 20666 7 1.075382 5 Ne px 4 -0.788451 5 Ne px 20667 20668 Vector 8 Occ=0.000000D+00 E= 7.890667D-01 Symmetry=b2u 20669 MO Center= 2.0D-21, -2.7D-12, -1.2D-21, r^2= 1.1D+00 20670 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20671 ----- ------------ --------------- ----- ------------ --------------- 20672 8 1.075383 5 Ne py 5 -0.788449 5 Ne py 20673 20674 Vector 9 Occ=0.000000D+00 E= 1.058894D+00 Symmetry=ag 20675 MO Center= -2.5D-15, 2.0D-26, 2.5D-16, r^2= 9.2D-01 20676 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20677 ----- ------------ --------------- ----- ------------ --------------- 20678 3 2.612471 5 Ne s 2 -1.479335 5 Ne s 20679 10 -0.540971 5 Ne dxx 13 -0.540972 5 Ne dyy 20680 15 -0.540970 5 Ne dzz 20681 20682 Vector 10 Occ=0.000000D+00 E= 2.596084D+00 Symmetry=ag 20683 MO Center= -1.1D-17, -6.9D-26, 2.3D-17, r^2= 4.1D-01 20684 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20685 ----- ------------ --------------- ----- ------------ --------------- 20686 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 20687 13 -0.258819 5 Ne dyy 20688 20689 Vector 11 Occ=0.000000D+00 E= 2.596085D+00 Symmetry=b2g 20690 MO Center= -3.7D-17, -3.6D-35, 2.7D-18, r^2= 4.1D-01 20691 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20692 ----- ------------ --------------- ----- ------------ --------------- 20693 12 1.732051 5 Ne dxz 20694 20695 Vector 12 Occ=0.000000D+00 E= 2.596086D+00 Symmetry=b3g 20696 MO Center= -6.2D-28, 7.1D-10, 1.9D-19, r^2= 4.1D-01 20697 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20698 ----- ------------ --------------- ----- ------------ --------------- 20699 14 1.732051 5 Ne dyz 20700 20701 Vector 13 Occ=0.000000D+00 E= 2.596088D+00 Symmetry=b1g 20702 MO Center= 1.2D-18, 4.8D-10, -1.6D-26, r^2= 4.1D-01 20703 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20704 ----- ------------ --------------- ----- ------------ --------------- 20705 11 1.732051 5 Ne dxy 20706 20707 Vector 14 Occ=0.000000D+00 E= 2.596089D+00 Symmetry=ag 20708 MO Center= -2.1D-17, 6.8D-26, 2.4D-17, r^2= 4.1D-01 20709 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20710 ----- ------------ --------------- ----- ------------ --------------- 20711 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx 20712 15 -0.258819 5 Ne dzz 20713 20714 Vector 15 Occ=0.000000D+00 E= 4.746824D+00 Symmetry=ag 20715 MO Center= -1.9D-17, -2.8D-27, 5.0D-18, r^2= 5.6D-01 20716 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 20717 ----- ------------ --------------- ----- ------------ --------------- 20718 3 2.661083 5 Ne s 10 -1.418424 5 Ne dxx 20719 13 -1.418425 5 Ne dyy 15 -1.418424 5 Ne dzz 20720 1 -0.439586 5 Ne s 2 0.387399 5 Ne s 20721 20722 20723 center of mass 20724 -------------- 20725 x = 0.00000000 y = 0.00000000 z = 0.00000000 20726 20727 moments of inertia (a.u.) 20728 ------------------ 20729 0.000000000000 0.000000000000 0.000000000000 20730 0.000000000000 0.000000000000 0.000000000000 20731 0.000000000000 0.000000000000 0.000000000000 20732 20733 Multipole analysis of the density 20734 --------------------------------- 20735 20736 L x y z total alpha beta nuclear 20737 - - - - ----- ----- ---- ------- 20738 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 20739 20740 1 1 0 0 0.000000 0.000000 0.000000 0.000000 20741 1 0 1 0 0.000000 0.000000 0.000000 0.000000 20742 1 0 0 1 0.000000 0.000000 0.000000 0.000000 20743 20744 2 2 0 0 -3.208739 -1.604370 -1.604370 0.000000 20745 2 1 1 0 0.000000 0.000000 0.000000 0.000000 20746 2 1 0 1 0.000000 0.000000 0.000000 0.000000 20747 2 0 2 0 -3.208733 -1.604367 -1.604367 0.000000 20748 2 0 1 1 0.000000 0.000000 0.000000 0.000000 20749 2 0 0 2 -3.208745 -1.604373 -1.604373 0.000000 20750 20751 NWChem TDDFT Module 20752 ------------------- 20753 20754 20755 General Information 20756 ------------------- 20757 No. of orbitals : 30 20758 Alpha orbitals : 15 20759 Beta orbitals : 15 20760 Alpha frozen cores : 0 20761 Beta frozen cores : 0 20762 Alpha frozen virtuals : 0 20763 Beta frozen virtuals : 0 20764 Spin multiplicity : 1 20765 Number of AO functions : 15 20766 Use of symmetry is : off 20767 Symmetry adaption is : on 20768 Schwarz screening : 0.10D-07 20769 20770 XC Information 20771 -------------- 20772 RPBE Exchange Functional 1.00 20773 Perdew 1991 LDA Correlation Functional 1.00 local 20774 PerdewBurkeErnz. Correlation Functional 1.00 non-local 20775 20776 TDDFT Information 20777 ----------------- 20778 Calculation type : Tamm-Dancoff TDDFT 20779 Wavefunction type : Restricted singlets & triplets 20780 No. of electrons : 10 20781 Alpha electrons : 5 20782 Beta electrons : 5 20783 No. of roots : 1 20784 Max subspacesize : 4200 20785 Max iterations : 100 20786 Target root : 1 20787 Target symmetry : none 20788 Symmetry restriction : off 20789 Algorithm : Optimal 20790 Davidson threshold : 0.10D-03 20791 20792 Memory Information 20793 ------------------ 20794 Available GA space size is 26214175 doubles 20795 Available MA space size is 26213013 doubles 20796 Length of a trial vector is 50 20797 Algorithm : Incore multiple tensor contraction 20798 Estimated peak GA usage is 632525 doubles 20799 Estimated peak MA usage is 600 doubles 20800 20801 1 smallest eigenvalue differences (eV) 20802-------------------------------------------------------- 20803 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 20804-------------------------------------------------------- 20805 1 1 5 6 b3g -0.479 0.789 34.499 20806-------------------------------------------------------- 20807 20808 Entering Davidson iterations 20809 Restricted singlet excited states 20810 20811 Iter NTrls NConv DeltaV DeltaE Time 20812 ---- ------ ------ --------- --------- --------- 20813 1 1 0 0.17E-01 0.10+100 0.1 20814 2 2 0 0.12E-01 0.37E-02 0.1 20815 3 3 1 0.11E-04 0.53E-04 0.1 20816 ---- ------ ------ --------- --------- --------- 20817 Convergence criterion met 20818 20819 Ground state ag -128.923933130201 a.u. 20820 20821 ---------------------------------------------------------------------------- 20822 Root 1 singlet b3g 1.267829666 a.u. 34.4994 eV 20823 ---------------------------------------------------------------------------- 20824 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 20825 Transition Moments XX -0.00002 XY 0.00000 XZ 0.00000 20826 Transition Moments YY -0.00002 YZ -0.00077 ZZ -0.00002 20827 Dipole Oscillator Strength 0.00000 20828 20829 Occ. 3 b1u --- Virt. 8 b2u -0.70619 20830 Occ. 5 b2u --- Virt. 6 b1u 0.70802 20831 20832 Target root = 1 20833 Target symmetry = none 20834 Ground state energy = -128.923933130201 20835 Excitation energy = 1.267829666361 20836 Excited state energy = -127.656103463840 20837 20838 20839 1 smallest eigenvalue differences (eV) 20840-------------------------------------------------------- 20841 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 20842-------------------------------------------------------- 20843 1 1 5 6 b3g -0.479 0.789 34.499 20844-------------------------------------------------------- 20845 20846 Entering Davidson iterations 20847 Restricted triplet excited states 20848 20849 Iter NTrls NConv DeltaV DeltaE Time 20850 ---- ------ ------ --------- --------- --------- 20851 1 1 0 0.27E-01 0.10+100 0.1 20852 2 2 0 0.45E-02 0.26E-01 0.1 20853 3 3 1 0.64E-04 0.55E-05 0.1 20854 ---- ------ ------ --------- --------- --------- 20855 Convergence criterion met 20856 20857 Ground state ag -128.923933130201 a.u. 20858 20859 ---------------------------------------------------------------------------- 20860 Root 1 triplet b3g 1.214892216 a.u. 33.0589 eV 20861 ---------------------------------------------------------------------------- 20862 Transition Moments Spin forbidden 20863 Oscillator Strength Spin forbidden 20864 20865 Occ. 3 b1u --- Virt. 8 b2u -0.70698 20866 Occ. 5 b2u --- Virt. 6 b1u -0.70723 20867 20868 Target root = 1 20869 Target symmetry = none 20870 Ground state energy = -128.923933130201 20871 Excitation energy = 1.214892215897 20872 Excited state energy = -127.709040914303 20873 20874 20875 Task times cpu: 1.1s wall: 1.1s 20876 20877 20878 NWChem Input Module 20879 ------------------- 20880 20881 20882 20883 NWChem DFT Module 20884 ----------------- 20885 20886 20887 20888 20889 Summary of "ao basis" -> "ao basis" (cartesian) 20890 ------------------------------------------------------------------------------ 20891 Tag Description Shells Functions and Types 20892 ---------------- ------------------------------ ------ --------------------- 20893 Ne user specified 6 15 3s2p1d 20894 20895 20896 Symmetry analysis of basis 20897 -------------------------- 20898 20899 ag 6 20900 au 0 20901 b1g 1 20902 b1u 2 20903 b2g 1 20904 b2u 2 20905 b3g 1 20906 b3u 2 20907 20908 Caching 1-el integrals 20909 20910 General Information 20911 ------------------- 20912 SCF calculation type: DFT 20913 Wavefunction type: closed shell. 20914 No. of atoms : 5 20915 No. of electrons : 10 20916 Alpha electrons : 5 20917 Beta electrons : 5 20918 Charge : 0 20919 Spin multiplicity: 1 20920 Use of symmetry is: off; symmetry adaption is: on 20921 Maximum number of iterations: 30 20922 AO basis - number of functions: 15 20923 number of shells: 6 20924 Convergence on energy requested: 1.00D-06 20925 Convergence on density requested: 1.00D-05 20926 Convergence on gradient requested: 5.00D-04 20927 20928 XC Information 20929 -------------- 20930 HCTH Method XC Functional 20931 HCTH Exchange Functional 1.000 20932 HCTH Correlation Functional 1.000 20933 20934 Grid Information 20935 ---------------- 20936 Grid used for XC integration: medium 20937 Radial quadrature: Mura-Knowles 20938 Angular quadrature: Lebedev. 20939 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 20940 --- ---------- --------- --------- --------- 20941 bq 0.00 0 0.0 0 20942 Ne 0.50 49 3.0 434 20943 Grid pruning is: on 20944 Number of quadrature shells: 49 20945 Spatial weights used: Erf1 20946 20947 Convergence Information 20948 ----------------------- 20949 Convergence aids based upon iterative change in 20950 total energy or number of iterations. 20951 Levelshifting, if invoked, occurs when the 20952 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 20953 DIIS, if invoked, will attempt to extrapolate 20954 using up to (NFOCK): 10 stored Fock matrices. 20955 20956 Damping( 0%) Levelshifting(0.5) DIIS 20957 --------------- ------------------- --------------- 20958 dE on: start ASAP start 20959 dE off: 2 iters 30 iters 30 iters 20960 20961 20962 Screening Tolerance Information 20963 ------------------------------- 20964 Density screening/tol_rho: 1.00D-10 20965 AO Gaussian exp screening on grid/accAOfunc: 14 20966 CD Gaussian exp screening on grid/accCDfunc: 20 20967 XC Gaussian exp screening on grid/accXCfunc: 20 20968 Schwarz screening/accCoul: 1.00D-08 20969 20970 20971 Superposition of Atomic Density Guess 20972 ------------------------------------- 20973 20974 Sum of atomic energies: -128.50462544 20975 20976 Non-variational initial energy 20977 ------------------------------ 20978 20979 Total energy = -128.504625 20980 1-e energy = -182.542959 20981 2-e energy = 54.038334 20982 HOMO = -0.852608 20983 LUMO = 1.078252 20984 20985 20986 Symmetry analysis of molecular orbitals - initial 20987 ------------------------------------------------- 20988 20989 Numbering of irreducible representations: 20990 20991 1 ag 2 au 3 b1g 4 b1u 5 b2g 20992 6 b2u 7 b3g 8 b3u 20993 20994 Orbital symmetries: 20995 20996 1 ag 2 ag 3 b1u 4 b3u 5 b2u 20997 6 b1u 7 b3u 8 b2u 9 ag 10 ag 20998 11 b2g 12 b3g 13 b1g 14 ag 15 ag 20999 21000 Time after variat. SCF: 74.9 21001 Time prior to 1st pass: 74.9 21002 21003 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 21004 Record size in doubles = 12289 No. of grid_pts per rec = 3070 21005 Max. records in memory = 9 Max. recs in file = ********* 21006 21007 21008 Memory utilization after 1st SCF pass: 21009 Heap Space remaining (MW): 13.00 12995161 21010 Stack Space remaining (MW): 13.11 13106992 21011 21012 convergence iter energy DeltaE RMS-Dens Diis-err time 21013 ---------------- ----- ----------------- --------- --------- --------- ------ 21014 d= 0,ls=0.0,diis 1 -128.9257421895 -1.29D+02 2.59D-03 6.82D-02 75.2 21015 d= 0,ls=0.0,diis 2 -128.9263179447 -5.76D-04 5.31D-04 8.72D-05 75.4 21016 d= 0,ls=0.0,diis 3 -128.9267597648 -4.42D-04 2.43D-04 8.40D-05 75.6 21017 d= 0,ls=0.0,diis 4 -128.9267651812 -5.42D-06 5.06D-05 9.30D-07 75.8 21018 d= 0,ls=0.0,diis 5 -128.9267652577 -7.65D-08 1.65D-05 3.28D-07 76.0 21019 d= 0,ls=0.0,diis 6 -128.9267652841 -2.64D-08 1.22D-07 1.33D-11 76.2 21020 21021 21022 Total DFT energy = -128.926765284084 21023 One electron energy = -182.562123827902 21024 Coulomb energy = 66.119374132603 21025 Exchange-Corr. energy = -12.484015588785 21026 Nuclear repulsion energy = 0.000000000000 21027 21028 Numeric. integr. density = 9.999999387607 21029 21030 Total iterative time = 1.2s 21031 21032 21033 21034 Occupations of the irreducible representations 21035 ---------------------------------------------- 21036 21037 irrep alpha beta 21038 -------- -------- -------- 21039 ag 2.0 2.0 21040 au 0.0 0.0 21041 b1g 0.0 0.0 21042 b1u 1.0 1.0 21043 b2g 0.0 0.0 21044 b2u 1.0 1.0 21045 b3g 0.0 0.0 21046 b3u 1.0 1.0 21047 21048 21049 DFT Final Molecular Orbital Analysis 21050 ------------------------------------ 21051 21052 Vector 1 Occ=2.000000D+00 E=-3.046372D+01 Symmetry=ag 21053 MO Center= 8.2D-20, 1.0D-13, 3.0D-19, r^2= 9.5D-03 21054 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21055 ----- ------------ --------------- ----- ------------ --------------- 21056 1 0.999114 5 Ne s 21057 21058 Vector 2 Occ=2.000000D+00 E=-1.340714D+00 Symmetry=ag 21059 MO Center= -3.5D-17, -1.5D-10, -1.9D-17, r^2= 2.7D-01 21060 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21061 ----- ------------ --------------- ----- ------------ --------------- 21062 2 0.573574 5 Ne s 3 0.509568 5 Ne s 21063 1 -0.259152 5 Ne s 21064 21065 Vector 3 Occ=2.000000D+00 E=-4.901482D-01 Symmetry=b1u 21066 MO Center= -7.8D-18, -4.0D-10, -3.7D-17, r^2= 3.5D-01 21067 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21068 ----- ------------ --------------- ----- ------------ --------------- 21069 6 0.807404 5 Ne pz 9 0.326195 5 Ne pz 21070 21071 Vector 4 Occ=2.000000D+00 E=-4.901459D-01 Symmetry=b3u 21072 MO Center= 4.1D-17, -3.2D-28, 2.8D-27, r^2= 3.5D-01 21073 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21074 ----- ------------ --------------- ----- ------------ --------------- 21075 4 0.807406 5 Ne px 7 0.326193 5 Ne px 21076 21077 Vector 5 Occ=2.000000D+00 E=-4.901436D-01 Symmetry=b2u 21078 MO Center= -8.3D-18, 2.8D-10, -4.8D-18, r^2= 3.5D-01 21079 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21080 ----- ------------ --------------- ----- ------------ --------------- 21081 5 0.807408 5 Ne py 8 0.326191 5 Ne py 21082 21083 Vector 6 Occ=0.000000D+00 E= 7.934558D-01 Symmetry=b1u 21084 MO Center= 7.2D-18, -8.6D-10, 5.0D-16, r^2= 1.1D+00 21085 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21086 ----- ------------ --------------- ----- ------------ --------------- 21087 9 1.077167 5 Ne pz 6 -0.784085 5 Ne pz 21088 21089 Vector 7 Occ=0.000000D+00 E= 7.934631D-01 Symmetry=b3u 21090 MO Center= -6.4D-18, -1.0D-28, -1.3D-29, r^2= 1.1D+00 21091 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21092 ----- ------------ --------------- ----- ------------ --------------- 21093 7 1.077167 5 Ne px 4 -0.784083 5 Ne px 21094 21095 Vector 8 Occ=0.000000D+00 E= 7.934703D-01 Symmetry=b2u 21096 MO Center= 1.5D-27, 2.1D-11, 1.4D-22, r^2= 1.1D+00 21097 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21098 ----- ------------ --------------- ----- ------------ --------------- 21099 8 1.077168 5 Ne py 5 -0.784082 5 Ne py 21100 21101 Vector 9 Occ=0.000000D+00 E= 1.058331D+00 Symmetry=ag 21102 MO Center= -3.6D-32, -1.8D-09, -4.9D-16, r^2= 9.2D-01 21103 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21104 ----- ------------ --------------- ----- ------------ --------------- 21105 3 2.609407 5 Ne s 2 -1.478313 5 Ne s 21106 10 -0.538517 5 Ne dxx 13 -0.538519 5 Ne dyy 21107 15 -0.538516 5 Ne dzz 21108 21109 Vector 10 Occ=0.000000D+00 E= 2.583323D+00 Symmetry=ag 21110 MO Center= 8.8D-21, 1.0D-10, 7.4D-17, r^2= 4.1D-01 21111 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21112 ----- ------------ --------------- ----- ------------ --------------- 21113 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 21114 13 -0.258819 5 Ne dyy 21115 21116 Vector 11 Occ=0.000000D+00 E= 2.583323D+00 Symmetry=b2g 21117 MO Center= 1.2D-18, 4.1D-27, 1.8D-26, r^2= 4.1D-01 21118 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21119 ----- ------------ --------------- ----- ------------ --------------- 21120 12 1.732051 5 Ne dxz 21121 21122 Vector 12 Occ=0.000000D+00 E= 2.583325D+00 Symmetry=b3g 21123 MO Center= -6.8D-19, 1.3D-09, 5.2D-18, r^2= 4.1D-01 21124 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21125 ----- ------------ --------------- ----- ------------ --------------- 21126 14 1.732051 5 Ne dyz 21127 21128 Vector 13 Occ=0.000000D+00 E= 2.583327D+00 Symmetry=b1g 21129 MO Center= 2.6D-18, -5.3D-25, -3.4D-27, r^2= 4.1D-01 21130 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21131 ----- ------------ --------------- ----- ------------ --------------- 21132 11 1.732051 5 Ne dxy 21133 21134 Vector 14 Occ=0.000000D+00 E= 2.583327D+00 Symmetry=ag 21135 MO Center= 5.6D-18, 1.5D-09, 2.5D-18, r^2= 4.1D-01 21136 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21137 ----- ------------ --------------- ----- ------------ --------------- 21138 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx 21139 15 -0.258819 5 Ne dzz 21140 21141 Vector 15 Occ=0.000000D+00 E= 4.743494D+00 Symmetry=ag 21142 MO Center= -1.8D-25, 3.9D-12, -3.2D-17, r^2= 5.6D-01 21143 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21144 ----- ------------ --------------- ----- ------------ --------------- 21145 3 2.665894 5 Ne s 10 -1.419351 5 Ne dxx 21146 13 -1.419351 5 Ne dyy 15 -1.419350 5 Ne dzz 21147 1 -0.440074 5 Ne s 2 0.385209 5 Ne s 21148 21149 21150 center of mass 21151 -------------- 21152 x = 0.00000000 y = 0.00000000 z = 0.00000000 21153 21154 moments of inertia (a.u.) 21155 ------------------ 21156 0.000000000000 0.000000000000 0.000000000000 21157 0.000000000000 0.000000000000 0.000000000000 21158 0.000000000000 0.000000000000 0.000000000000 21159 21160 Multipole analysis of the density 21161 --------------------------------- 21162 21163 L x y z total alpha beta nuclear 21164 - - - - ----- ----- ---- ------- 21165 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 21166 21167 1 1 0 0 0.000000 0.000000 0.000000 0.000000 21168 1 0 1 0 0.000000 0.000000 0.000000 0.000000 21169 1 0 0 1 0.000000 0.000000 0.000000 0.000000 21170 21171 2 2 0 0 -3.172802 -1.586401 -1.586401 0.000000 21172 2 1 1 0 0.000000 0.000000 0.000000 0.000000 21173 2 1 0 1 0.000000 0.000000 0.000000 0.000000 21174 2 0 2 0 -3.172796 -1.586398 -1.586398 0.000000 21175 2 0 1 1 0.000000 0.000000 0.000000 0.000000 21176 2 0 0 2 -3.172807 -1.586404 -1.586404 0.000000 21177 21178 NWChem TDDFT Module 21179 ------------------- 21180 21181 21182 General Information 21183 ------------------- 21184 No. of orbitals : 30 21185 Alpha orbitals : 15 21186 Beta orbitals : 15 21187 Alpha frozen cores : 0 21188 Beta frozen cores : 0 21189 Alpha frozen virtuals : 0 21190 Beta frozen virtuals : 0 21191 Spin multiplicity : 1 21192 Number of AO functions : 15 21193 Use of symmetry is : off 21194 Symmetry adaption is : on 21195 Schwarz screening : 0.10D-07 21196 21197 XC Information 21198 -------------- 21199 HCTH Method XC Functional 21200 HCTH Exchange Functional 1.00 21201 HCTH Correlation Functional 1.00 21202 21203 TDDFT Information 21204 ----------------- 21205 Calculation type : Tamm-Dancoff TDDFT 21206 Wavefunction type : Restricted singlets & triplets 21207 No. of electrons : 10 21208 Alpha electrons : 5 21209 Beta electrons : 5 21210 No. of roots : 1 21211 Max subspacesize : 4200 21212 Max iterations : 100 21213 Target root : 1 21214 Target symmetry : none 21215 Symmetry restriction : off 21216 Algorithm : Optimal 21217 Davidson threshold : 0.10D-03 21218 21219 Memory Information 21220 ------------------ 21221 Available GA space size is 26214175 doubles 21222 Available MA space size is 26213013 doubles 21223 Length of a trial vector is 50 21224 Algorithm : Incore multiple tensor contraction 21225 Estimated peak GA usage is 632525 doubles 21226 Estimated peak MA usage is 600 doubles 21227 21228 1 smallest eigenvalue differences (eV) 21229-------------------------------------------------------- 21230 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 21231-------------------------------------------------------- 21232 1 1 5 6 b3g -0.490 0.793 34.929 21233-------------------------------------------------------- 21234 21235 Entering Davidson iterations 21236 Restricted singlet excited states 21237 21238 Iter NTrls NConv DeltaV DeltaE Time 21239 ---- ------ ------ --------- --------- --------- 21240 1 1 0 0.17E-01 0.10+100 0.1 21241 2 2 0 0.12E-01 0.58E-03 0.1 21242 3 3 1 0.11E-04 0.51E-04 0.1 21243 ---- ------ ------ --------- --------- --------- 21244 Convergence criterion met 21245 21246 Ground state ag -128.926765284084 a.u. 21247 21248 ---------------------------------------------------------------------------- 21249 Root 1 singlet b3g 1.283608892 a.u. 34.9288 eV 21250 ---------------------------------------------------------------------------- 21251 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 21252 Transition Moments XX -0.00002 XY 0.00000 XZ 0.00000 21253 Transition Moments YY -0.00002 YZ -0.00527 ZZ -0.00002 21254 Dipole Oscillator Strength 0.00000 21255 21256 Occ. 3 b1u --- Virt. 8 b2u -0.70083 21257 Occ. 5 b2u --- Virt. 6 b1u 0.71332 21258 21259 Target root = 1 21260 Target symmetry = none 21261 Ground state energy = -128.926765284084 21262 Excitation energy = 1.283608891529 21263 Excited state energy = -127.643156392555 21264 21265 21266 1 smallest eigenvalue differences (eV) 21267-------------------------------------------------------- 21268 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 21269-------------------------------------------------------- 21270 1 1 5 6 b3g -0.490 0.793 34.929 21271-------------------------------------------------------- 21272 21273 Entering Davidson iterations 21274 Restricted triplet excited states 21275 21276 Iter NTrls NConv DeltaV DeltaE Time 21277 ---- ------ ------ --------- --------- --------- 21278 1 1 0 0.23E-01 0.10+100 0.1 21279 2 2 0 0.35E-02 0.22E-01 0.1 21280 3 3 1 0.57E-04 0.30E-05 0.1 21281 ---- ------ ------ --------- --------- --------- 21282 Convergence criterion met 21283 21284 Ground state ag -128.926765284084 a.u. 21285 21286 ---------------------------------------------------------------------------- 21287 Root 1 triplet b3g 1.239162532 a.u. 33.7193 eV 21288 ---------------------------------------------------------------------------- 21289 Transition Moments Spin forbidden 21290 Oscillator Strength Spin forbidden 21291 21292 Occ. 3 b1u --- Virt. 8 b2u -0.70695 21293 Occ. 5 b2u --- Virt. 6 b1u -0.70726 21294 21295 Target root = 1 21296 Target symmetry = none 21297 Ground state energy = -128.926765284084 21298 Excitation energy = 1.239162532331 21299 Excited state energy = -127.687602751753 21300 21301 21302 Task times cpu: 2.1s wall: 2.1s 21303 21304 21305 NWChem Input Module 21306 ------------------- 21307 21308 21309 21310 NWChem DFT Module 21311 ----------------- 21312 21313 21314 21315 21316 Summary of "ao basis" -> "ao basis" (cartesian) 21317 ------------------------------------------------------------------------------ 21318 Tag Description Shells Functions and Types 21319 ---------------- ------------------------------ ------ --------------------- 21320 Ne user specified 6 15 3s2p1d 21321 21322 21323 Symmetry analysis of basis 21324 -------------------------- 21325 21326 ag 6 21327 au 0 21328 b1g 1 21329 b1u 2 21330 b2g 1 21331 b2u 2 21332 b3g 1 21333 b3u 2 21334 21335 Caching 1-el integrals 21336 21337 General Information 21338 ------------------- 21339 SCF calculation type: DFT 21340 Wavefunction type: closed shell. 21341 No. of atoms : 5 21342 No. of electrons : 10 21343 Alpha electrons : 5 21344 Beta electrons : 5 21345 Charge : 0 21346 Spin multiplicity: 1 21347 Use of symmetry is: off; symmetry adaption is: on 21348 Maximum number of iterations: 30 21349 AO basis - number of functions: 15 21350 number of shells: 6 21351 Convergence on energy requested: 1.00D-06 21352 Convergence on density requested: 1.00D-05 21353 Convergence on gradient requested: 5.00D-04 21354 21355 XC Information 21356 -------------- 21357 HCTH120 Method XC Functional 21358 HCTH120 Exchange Functional 1.000 21359 HCTH120 Correlation Functional 1.000 21360 21361 Grid Information 21362 ---------------- 21363 Grid used for XC integration: medium 21364 Radial quadrature: Mura-Knowles 21365 Angular quadrature: Lebedev. 21366 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 21367 --- ---------- --------- --------- --------- 21368 bq 0.00 0 0.0 0 21369 Ne 0.50 49 3.0 434 21370 Grid pruning is: on 21371 Number of quadrature shells: 49 21372 Spatial weights used: Erf1 21373 21374 Convergence Information 21375 ----------------------- 21376 Convergence aids based upon iterative change in 21377 total energy or number of iterations. 21378 Levelshifting, if invoked, occurs when the 21379 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 21380 DIIS, if invoked, will attempt to extrapolate 21381 using up to (NFOCK): 10 stored Fock matrices. 21382 21383 Damping( 0%) Levelshifting(0.5) DIIS 21384 --------------- ------------------- --------------- 21385 dE on: start ASAP start 21386 dE off: 2 iters 30 iters 30 iters 21387 21388 21389 Screening Tolerance Information 21390 ------------------------------- 21391 Density screening/tol_rho: 1.00D-10 21392 AO Gaussian exp screening on grid/accAOfunc: 14 21393 CD Gaussian exp screening on grid/accCDfunc: 20 21394 XC Gaussian exp screening on grid/accXCfunc: 20 21395 Schwarz screening/accCoul: 1.00D-08 21396 21397 21398 Superposition of Atomic Density Guess 21399 ------------------------------------- 21400 21401 Sum of atomic energies: -128.50462544 21402 21403 Non-variational initial energy 21404 ------------------------------ 21405 21406 Total energy = -128.504625 21407 1-e energy = -182.542959 21408 2-e energy = 54.038334 21409 HOMO = -0.852608 21410 LUMO = 1.078252 21411 21412 21413 Symmetry analysis of molecular orbitals - initial 21414 ------------------------------------------------- 21415 21416 Numbering of irreducible representations: 21417 21418 1 ag 2 au 3 b1g 4 b1u 5 b2g 21419 6 b2u 7 b3g 8 b3u 21420 21421 Orbital symmetries: 21422 21423 1 ag 2 ag 3 b1u 4 b3u 5 b2u 21424 6 b1u 7 b3u 8 b2u 9 ag 10 ag 21425 11 b2g 12 b3g 13 b1g 14 ag 15 ag 21426 21427 Time after variat. SCF: 77.1 21428 Time prior to 1st pass: 77.1 21429 21430 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 21431 Record size in doubles = 12289 No. of grid_pts per rec = 3070 21432 Max. records in memory = 9 Max. recs in file = ********* 21433 21434 21435 Memory utilization after 1st SCF pass: 21436 Heap Space remaining (MW): 13.00 12995161 21437 Stack Space remaining (MW): 13.11 13106992 21438 21439 convergence iter energy DeltaE RMS-Dens Diis-err time 21440 ---------------- ----- ----------------- --------- --------- --------- ------ 21441 d= 0,ls=0.0,diis 1 -128.9296250383 -1.29D+02 2.92D-03 7.38D-02 77.3 21442 d= 0,ls=0.0,diis 2 -128.9302582604 -6.33D-04 3.40D-04 5.30D-05 77.5 21443 d= 0,ls=0.0,diis 3 -128.9303547446 -9.65D-05 2.13D-04 7.63D-05 77.7 21444 d= 0,ls=0.0,diis 4 -128.9303605693 -5.82D-06 2.59D-05 3.21D-07 77.9 21445 d= 0,ls=0.0,diis 5 -128.9303606034 -3.41D-08 5.42D-06 3.82D-08 78.1 21446 21447 21448 Total DFT energy = -128.930360603416 21449 One electron energy = -182.534711892450 21450 Coulomb energy = 66.087760543734 21451 Exchange-Corr. energy = -12.483409254700 21452 Nuclear repulsion energy = 0.000000000000 21453 21454 Numeric. integr. density = 9.999999384432 21455 21456 Total iterative time = 1.0s 21457 21458 21459 21460 Occupations of the irreducible representations 21461 ---------------------------------------------- 21462 21463 irrep alpha beta 21464 -------- -------- -------- 21465 ag 2.0 2.0 21466 au 0.0 0.0 21467 b1g 0.0 0.0 21468 b1u 1.0 1.0 21469 b2g 0.0 0.0 21470 b2u 1.0 1.0 21471 b3g 0.0 0.0 21472 b3u 1.0 1.0 21473 21474 21475 DFT Final Molecular Orbital Analysis 21476 ------------------------------------ 21477 21478 Vector 1 Occ=2.000000D+00 E=-3.046608D+01 Symmetry=ag 21479 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 21480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21481 ----- ------------ --------------- ----- ------------ --------------- 21482 1 0.999055 5 Ne s 21483 21484 Vector 2 Occ=2.000000D+00 E=-1.343038D+00 Symmetry=ag 21485 MO Center= -1.2D-17, 1.0D-09, -1.1D-16, r^2= 2.7D-01 21486 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21487 ----- ------------ --------------- ----- ------------ --------------- 21488 2 0.573242 5 Ne s 3 0.511360 5 Ne s 21489 1 -0.259378 5 Ne s 21490 21491 Vector 3 Occ=2.000000D+00 E=-4.945422D-01 Symmetry=b1u 21492 MO Center= -1.2D-17, -5.4D-10, 2.0D-17, r^2= 3.5D-01 21493 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21494 ----- ------------ --------------- ----- ------------ --------------- 21495 6 0.806792 5 Ne pz 9 0.327037 5 Ne pz 21496 21497 Vector 4 Occ=2.000000D+00 E=-4.945399D-01 Symmetry=b3u 21498 MO Center= 1.6D-17, -4.7D-28, 2.3D-28, r^2= 3.5D-01 21499 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21500 ----- ------------ --------------- ----- ------------ --------------- 21501 4 0.806793 5 Ne px 7 0.327034 5 Ne px 21502 21503 Vector 5 Occ=2.000000D+00 E=-4.945376D-01 Symmetry=b2u 21504 MO Center= -5.1D-26, -1.2D-09, 6.0D-23, r^2= 3.5D-01 21505 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21506 ----- ------------ --------------- ----- ------------ --------------- 21507 5 0.806795 5 Ne py 8 0.327032 5 Ne py 21508 21509 Vector 6 Occ=0.000000D+00 E= 7.827079D-01 Symmetry=b1u 21510 MO Center= 1.8D-17, -2.1D-10, 3.4D-15, r^2= 1.1D+00 21511 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21512 ----- ------------ --------------- ----- ------------ --------------- 21513 9 1.076911 5 Ne pz 6 -0.784715 5 Ne pz 21514 21515 Vector 7 Occ=0.000000D+00 E= 7.827152D-01 Symmetry=b3u 21516 MO Center= -2.6D-16, -2.1D-10, -1.2D-17, r^2= 1.1D+00 21517 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21518 ----- ------------ --------------- ----- ------------ --------------- 21519 7 1.076912 5 Ne px 4 -0.784714 5 Ne px 21520 21521 Vector 8 Occ=0.000000D+00 E= 7.827224D-01 Symmetry=b2u 21522 MO Center= 9.2D-23, 1.9D-10, 2.6D-23, r^2= 1.1D+00 21523 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21524 ----- ------------ --------------- ----- ------------ --------------- 21525 8 1.076913 5 Ne py 5 -0.784712 5 Ne py 21526 21527 Vector 9 Occ=0.000000D+00 E= 1.052386D+00 Symmetry=ag 21528 MO Center= 2.3D-16, -1.7D-25, -3.2D-15, r^2= 9.2D-01 21529 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21530 ----- ------------ --------------- ----- ------------ --------------- 21531 3 2.610031 5 Ne s 2 -1.478382 5 Ne s 21532 10 -0.538938 5 Ne dxx 13 -0.538939 5 Ne dyy 21533 15 -0.538936 5 Ne dzz 21534 21535 Vector 10 Occ=0.000000D+00 E= 2.581568D+00 Symmetry=ag 21536 MO Center= 2.2D-17, -2.4D-26, -1.7D-17, r^2= 4.1D-01 21537 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21538 ----- ------------ --------------- ----- ------------ --------------- 21539 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 21540 13 -0.258818 5 Ne dyy 21541 21542 Vector 11 Occ=0.000000D+00 E= 2.581568D+00 Symmetry=b2g 21543 MO Center= -6.2D-18, 6.6D-37, 1.2D-17, r^2= 4.1D-01 21544 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21545 ----- ------------ --------------- ----- ------------ --------------- 21546 12 1.732051 5 Ne dxz 21547 21548 Vector 12 Occ=0.000000D+00 E= 2.581570D+00 Symmetry=b3g 21549 MO Center= 1.1D-28, 7.5D-10, -8.2D-20, r^2= 4.1D-01 21550 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21551 ----- ------------ --------------- ----- ------------ --------------- 21552 14 1.732051 5 Ne dyz 21553 21554 Vector 13 Occ=0.000000D+00 E= 2.581572D+00 Symmetry=b1g 21555 MO Center= 9.2D-20, 2.1D-10, 1.9D-27, r^2= 4.1D-01 21556 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21557 ----- ------------ --------------- ----- ------------ --------------- 21558 11 1.732051 5 Ne dxy 21559 21560 Vector 14 Occ=0.000000D+00 E= 2.581572D+00 Symmetry=ag 21561 MO Center= 3.2D-18, 5.8D-26, -2.0D-17, r^2= 4.1D-01 21562 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21563 ----- ------------ --------------- ----- ------------ --------------- 21564 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx 21565 15 -0.258820 5 Ne dzz 21566 21567 Vector 15 Occ=0.000000D+00 E= 4.737246D+00 Symmetry=ag 21568 MO Center= -7.0D-19, -1.3D-25, -1.2D-16, r^2= 5.6D-01 21569 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21570 ----- ------------ --------------- ----- ------------ --------------- 21571 3 2.664942 5 Ne s 10 -1.419194 5 Ne dxx 21572 13 -1.419195 5 Ne dyy 15 -1.419194 5 Ne dzz 21573 1 -0.440074 5 Ne s 2 0.385437 5 Ne s 21574 21575 21576 center of mass 21577 -------------- 21578 x = 0.00000000 y = 0.00000000 z = 0.00000000 21579 21580 moments of inertia (a.u.) 21581 ------------------ 21582 0.000000000000 0.000000000000 0.000000000000 21583 0.000000000000 0.000000000000 0.000000000000 21584 0.000000000000 0.000000000000 0.000000000000 21585 21586 Multipole analysis of the density 21587 --------------------------------- 21588 21589 L x y z total alpha beta nuclear 21590 - - - - ----- ----- ---- ------- 21591 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 21592 21593 1 1 0 0 0.000000 0.000000 0.000000 0.000000 21594 1 0 1 0 0.000000 0.000000 0.000000 0.000000 21595 1 0 0 1 0.000000 0.000000 0.000000 0.000000 21596 21597 2 2 0 0 -3.177799 -1.588899 -1.588899 0.000000 21598 2 1 1 0 0.000000 0.000000 0.000000 0.000000 21599 2 1 0 1 0.000000 0.000000 0.000000 0.000000 21600 2 0 2 0 -3.177793 -1.588897 -1.588897 0.000000 21601 2 0 1 1 0.000000 0.000000 0.000000 0.000000 21602 2 0 0 2 -3.177804 -1.588902 -1.588902 0.000000 21603 21604 NWChem TDDFT Module 21605 ------------------- 21606 21607 21608 General Information 21609 ------------------- 21610 No. of orbitals : 30 21611 Alpha orbitals : 15 21612 Beta orbitals : 15 21613 Alpha frozen cores : 0 21614 Beta frozen cores : 0 21615 Alpha frozen virtuals : 0 21616 Beta frozen virtuals : 0 21617 Spin multiplicity : 1 21618 Number of AO functions : 15 21619 Use of symmetry is : off 21620 Symmetry adaption is : on 21621 Schwarz screening : 0.10D-07 21622 21623 XC Information 21624 -------------- 21625 HCTH120 Method XC Functional 21626 HCTH120 Exchange Functional 1.00 21627 HCTH120 Correlation Functional 1.00 21628 21629 TDDFT Information 21630 ----------------- 21631 Calculation type : Tamm-Dancoff TDDFT 21632 Wavefunction type : Restricted singlets & triplets 21633 No. of electrons : 10 21634 Alpha electrons : 5 21635 Beta electrons : 5 21636 No. of roots : 1 21637 Max subspacesize : 4200 21638 Max iterations : 100 21639 Target root : 1 21640 Target symmetry : none 21641 Symmetry restriction : off 21642 Algorithm : Optimal 21643 Davidson threshold : 0.10D-03 21644 21645 Memory Information 21646 ------------------ 21647 Available GA space size is 26214175 doubles 21648 Available MA space size is 26213013 doubles 21649 Length of a trial vector is 50 21650 Algorithm : Incore multiple tensor contraction 21651 Estimated peak GA usage is 632525 doubles 21652 Estimated peak MA usage is 600 doubles 21653 21654 1 smallest eigenvalue differences (eV) 21655-------------------------------------------------------- 21656 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 21657-------------------------------------------------------- 21658 1 1 5 6 b3g -0.495 0.783 34.756 21659-------------------------------------------------------- 21660 21661 Entering Davidson iterations 21662 Restricted singlet excited states 21663 21664 Iter NTrls NConv DeltaV DeltaE Time 21665 ---- ------ ------ --------- --------- --------- 21666 1 1 0 0.17E-01 0.10+100 0.1 21667 2 2 0 0.12E-01 0.33E-02 0.1 21668 3 3 1 0.80E-06 0.54E-04 0.1 21669 ---- ------ ------ --------- --------- --------- 21670 Convergence criterion met 21671 21672 Ground state ag -128.930360603416 a.u. 21673 21674 ---------------------------------------------------------------------------- 21675 Root 1 singlet b3g 1.277255055 a.u. 34.7559 eV 21676 ---------------------------------------------------------------------------- 21677 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 21678 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 21679 Transition Moments YY 0.00000 YZ -0.00086 ZZ 0.00000 21680 Dipole Oscillator Strength 0.00000 21681 21682 Occ. 3 b1u --- Virt. 8 b2u -0.70608 21683 Occ. 5 b2u --- Virt. 6 b1u 0.70813 21684 21685 Target root = 1 21686 Target symmetry = none 21687 Ground state energy = -128.930360603416 21688 Excitation energy = 1.277255055466 21689 Excited state energy = -127.653105547950 21690 21691 21692 1 smallest eigenvalue differences (eV) 21693-------------------------------------------------------- 21694 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 21695-------------------------------------------------------- 21696 1 1 5 6 b3g -0.495 0.783 34.756 21697-------------------------------------------------------- 21698 21699 Entering Davidson iterations 21700 Restricted triplet excited states 21701 21702 Iter NTrls NConv DeltaV DeltaE Time 21703 ---- ------ ------ --------- --------- --------- 21704 1 1 0 0.19E-01 0.10+100 0.1 21705 2 2 0 0.36E-02 0.18E-01 0.1 21706 3 3 1 0.61E-04 0.31E-05 0.1 21707 ---- ------ ------ --------- --------- --------- 21708 Convergence criterion met 21709 21710 Ground state ag -128.930360603416 a.u. 21711 21712 ---------------------------------------------------------------------------- 21713 Root 1 triplet b3g 1.241641061 a.u. 33.7868 eV 21714 ---------------------------------------------------------------------------- 21715 Transition Moments Spin forbidden 21716 Oscillator Strength Spin forbidden 21717 21718 Occ. 3 b1u --- Virt. 8 b2u -0.70691 21719 Occ. 5 b2u --- Virt. 6 b1u -0.70730 21720 21721 Target root = 1 21722 Target symmetry = none 21723 Ground state energy = -128.930360603416 21724 Excitation energy = 1.241641061063 21725 Excited state energy = -127.688719542353 21726 21727 21728 Task times cpu: 1.9s wall: 2.0s 21729 21730 21731 NWChem Input Module 21732 ------------------- 21733 21734 21735 21736 NWChem DFT Module 21737 ----------------- 21738 21739 21740 21741 21742 Summary of "ao basis" -> "ao basis" (cartesian) 21743 ------------------------------------------------------------------------------ 21744 Tag Description Shells Functions and Types 21745 ---------------- ------------------------------ ------ --------------------- 21746 Ne user specified 6 15 3s2p1d 21747 21748 21749 Symmetry analysis of basis 21750 -------------------------- 21751 21752 ag 6 21753 au 0 21754 b1g 1 21755 b1u 2 21756 b2g 1 21757 b2u 2 21758 b3g 1 21759 b3u 2 21760 21761 Caching 1-el integrals 21762 21763 General Information 21764 ------------------- 21765 SCF calculation type: DFT 21766 Wavefunction type: closed shell. 21767 No. of atoms : 5 21768 No. of electrons : 10 21769 Alpha electrons : 5 21770 Beta electrons : 5 21771 Charge : 0 21772 Spin multiplicity: 1 21773 Use of symmetry is: off; symmetry adaption is: on 21774 Maximum number of iterations: 30 21775 AO basis - number of functions: 15 21776 number of shells: 6 21777 Convergence on energy requested: 1.00D-06 21778 Convergence on density requested: 1.00D-05 21779 Convergence on gradient requested: 5.00D-04 21780 21781 XC Information 21782 -------------- 21783 HCTH147 Method XC Functional 21784 HCTH147 Exchange Functional 1.000 21785 HCTH147 Correlation Functional 1.000 21786 21787 Grid Information 21788 ---------------- 21789 Grid used for XC integration: medium 21790 Radial quadrature: Mura-Knowles 21791 Angular quadrature: Lebedev. 21792 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 21793 --- ---------- --------- --------- --------- 21794 bq 0.00 0 0.0 0 21795 Ne 0.50 49 3.0 434 21796 Grid pruning is: on 21797 Number of quadrature shells: 49 21798 Spatial weights used: Erf1 21799 21800 Convergence Information 21801 ----------------------- 21802 Convergence aids based upon iterative change in 21803 total energy or number of iterations. 21804 Levelshifting, if invoked, occurs when the 21805 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 21806 DIIS, if invoked, will attempt to extrapolate 21807 using up to (NFOCK): 10 stored Fock matrices. 21808 21809 Damping( 0%) Levelshifting(0.5) DIIS 21810 --------------- ------------------- --------------- 21811 dE on: start ASAP start 21812 dE off: 2 iters 30 iters 30 iters 21813 21814 21815 Screening Tolerance Information 21816 ------------------------------- 21817 Density screening/tol_rho: 1.00D-10 21818 AO Gaussian exp screening on grid/accAOfunc: 14 21819 CD Gaussian exp screening on grid/accCDfunc: 20 21820 XC Gaussian exp screening on grid/accXCfunc: 20 21821 Schwarz screening/accCoul: 1.00D-08 21822 21823 21824 Superposition of Atomic Density Guess 21825 ------------------------------------- 21826 21827 Sum of atomic energies: -128.50462544 21828 21829 Non-variational initial energy 21830 ------------------------------ 21831 21832 Total energy = -128.504625 21833 1-e energy = -182.542959 21834 2-e energy = 54.038334 21835 HOMO = -0.852608 21836 LUMO = 1.078252 21837 21838 21839 Symmetry analysis of molecular orbitals - initial 21840 ------------------------------------------------- 21841 21842 Numbering of irreducible representations: 21843 21844 1 ag 2 au 3 b1g 4 b1u 5 b2g 21845 6 b2u 7 b3g 8 b3u 21846 21847 Orbital symmetries: 21848 21849 1 ag 2 ag 3 b1u 4 b3u 5 b2u 21850 6 b1u 7 b3u 8 b2u 9 ag 10 ag 21851 11 b2g 12 b3g 13 b1g 14 ag 15 ag 21852 21853 Time after variat. SCF: 79.0 21854 Time prior to 1st pass: 79.0 21855 21856 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 21857 Record size in doubles = 12289 No. of grid_pts per rec = 3070 21858 Max. records in memory = 9 Max. recs in file = ********* 21859 21860 21861 Memory utilization after 1st SCF pass: 21862 Heap Space remaining (MW): 13.00 12995161 21863 Stack Space remaining (MW): 13.11 13106992 21864 21865 convergence iter energy DeltaE RMS-Dens Diis-err time 21866 ---------------- ----- ----------------- --------- --------- --------- ------ 21867 d= 0,ls=0.0,diis 1 -128.9181963174 -1.29D+02 2.87D-03 7.63D-02 79.3 21868 d= 0,ls=0.0,diis 2 -128.9188441113 -6.48D-04 3.15D-04 4.90D-05 79.5 21869 d= 0,ls=0.0,diis 3 -128.9190291214 -1.85D-04 2.03D-04 7.15D-05 79.7 21870 d= 0,ls=0.0,diis 4 -128.9190346375 -5.52D-06 3.20D-05 5.54D-07 79.9 21871 d= 0,ls=0.0,diis 5 -128.9190346965 -5.91D-08 5.60D-06 4.29D-08 80.1 21872 21873 21874 Total DFT energy = -128.919034696543 21875 One electron energy = -182.534713214987 21876 Coulomb energy = 66.087555155854 21877 Exchange-Corr. energy = -12.471876637410 21878 Nuclear repulsion energy = 0.000000000000 21879 21880 Numeric. integr. density = 9.999999384880 21881 21882 Total iterative time = 1.0s 21883 21884 21885 21886 Occupations of the irreducible representations 21887 ---------------------------------------------- 21888 21889 irrep alpha beta 21890 -------- -------- -------- 21891 ag 2.0 2.0 21892 au 0.0 0.0 21893 b1g 0.0 0.0 21894 b1u 1.0 1.0 21895 b2g 0.0 0.0 21896 b2u 1.0 1.0 21897 b3g 0.0 0.0 21898 b3u 1.0 1.0 21899 21900 21901 DFT Final Molecular Orbital Analysis 21902 ------------------------------------ 21903 21904 Vector 1 Occ=2.000000D+00 E=-3.045817D+01 Symmetry=ag 21905 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 21906 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21907 ----- ------------ --------------- ----- ------------ --------------- 21908 1 0.999022 5 Ne s 21909 21910 Vector 2 Occ=2.000000D+00 E=-1.343097D+00 Symmetry=ag 21911 MO Center= -3.3D-17, -4.5D-10, -2.9D-17, r^2= 2.7D-01 21912 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21913 ----- ------------ --------------- ----- ------------ --------------- 21914 2 0.572840 5 Ne s 3 0.511121 5 Ne s 21915 1 -0.259298 5 Ne s 21916 21917 Vector 3 Occ=2.000000D+00 E=-4.945632D-01 Symmetry=b1u 21918 MO Center= 2.1D-17, -7.0D-10, 1.7D-17, r^2= 3.5D-01 21919 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21920 ----- ------------ --------------- ----- ------------ --------------- 21921 6 0.806880 5 Ne pz 9 0.326915 5 Ne pz 21922 21923 Vector 4 Occ=2.000000D+00 E=-4.945609D-01 Symmetry=b3u 21924 MO Center= -2.0D-17, -6.9D-10, 1.8D-17, r^2= 3.5D-01 21925 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21926 ----- ------------ --------------- ----- ------------ --------------- 21927 4 0.806882 5 Ne px 7 0.326913 5 Ne px 21928 21929 Vector 5 Occ=2.000000D+00 E=-4.945587D-01 Symmetry=b2u 21930 MO Center= 4.3D-21, 4.5D-10, 3.1D-21, r^2= 3.5D-01 21931 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21932 ----- ------------ --------------- ----- ------------ --------------- 21933 5 0.806883 5 Ne py 8 0.326911 5 Ne py 21934 21935 Vector 6 Occ=0.000000D+00 E= 7.852251D-01 Symmetry=b1u 21936 MO Center= 1.7D-18, -2.7D-10, 4.1D-16, r^2= 1.1D+00 21937 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21938 ----- ------------ --------------- ----- ------------ --------------- 21939 9 1.076948 5 Ne pz 6 -0.784624 5 Ne pz 21940 21941 Vector 7 Occ=0.000000D+00 E= 7.852323D-01 Symmetry=b3u 21942 MO Center= -4.6D-18, 1.6D-25, 7.4D-30, r^2= 1.1D+00 21943 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21944 ----- ------------ --------------- ----- ------------ --------------- 21945 7 1.076949 5 Ne px 4 -0.784623 5 Ne px 21946 21947 Vector 8 Occ=0.000000D+00 E= 7.852396D-01 Symmetry=b2u 21948 MO Center= -9.8D-27, -4.9D-13, 2.1D-21, r^2= 1.1D+00 21949 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21950 ----- ------------ --------------- ----- ------------ --------------- 21951 8 1.076950 5 Ne py 5 -0.784621 5 Ne py 21952 21953 Vector 9 Occ=0.000000D+00 E= 1.053346D+00 Symmetry=ag 21954 MO Center= 3.2D-17, -1.1D-25, -4.4D-16, r^2= 9.2D-01 21955 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21956 ----- ------------ --------------- ----- ------------ --------------- 21957 3 2.608877 5 Ne s 2 -1.478647 5 Ne s 21958 10 -0.538378 5 Ne dxx 13 -0.538379 5 Ne dyy 21959 15 -0.538377 5 Ne dzz 21960 21961 Vector 10 Occ=0.000000D+00 E= 2.579956D+00 Symmetry=ag 21962 MO Center= -1.9D-18, -1.1D-25, 3.6D-17, r^2= 4.1D-01 21963 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21964 ----- ------------ --------------- ----- ------------ --------------- 21965 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 21966 13 -0.258818 5 Ne dyy 21967 21968 Vector 11 Occ=0.000000D+00 E= 2.579957D+00 Symmetry=b2g 21969 MO Center= -2.3D-17, 5.6D-27, -1.7D-17, r^2= 4.1D-01 21970 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21971 ----- ------------ --------------- ----- ------------ --------------- 21972 12 1.732051 5 Ne dxz 21973 21974 Vector 12 Occ=0.000000D+00 E= 2.579959D+00 Symmetry=b3g 21975 MO Center= 5.4D-19, 9.7D-10, -8.0D-20, r^2= 4.1D-01 21976 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21977 ----- ------------ --------------- ----- ------------ --------------- 21978 14 1.732051 5 Ne dyz 21979 21980 Vector 13 Occ=0.000000D+00 E= 2.579960D+00 Symmetry=b1g 21981 MO Center= -4.0D-19, 6.9D-10, -2.9D-19, r^2= 4.1D-01 21982 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21983 ----- ------------ --------------- ----- ------------ --------------- 21984 11 1.732051 5 Ne dxy 21985 21986 Vector 14 Occ=0.000000D+00 E= 2.579961D+00 Symmetry=ag 21987 MO Center= 2.7D-17, 8.1D-26, 6.0D-18, r^2= 4.1D-01 21988 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21989 ----- ------------ --------------- ----- ------------ --------------- 21990 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx 21991 15 -0.258820 5 Ne dzz 21992 21993 Vector 15 Occ=0.000000D+00 E= 4.737828D+00 Symmetry=ag 21994 MO Center= -3.2D-20, 1.4D-27, -3.2D-18, r^2= 5.6D-01 21995 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 21996 ----- ------------ --------------- ----- ------------ --------------- 21997 3 2.666117 5 Ne s 10 -1.419406 5 Ne dxx 21998 13 -1.419406 5 Ne dyy 15 -1.419405 5 Ne dzz 21999 1 -0.440192 5 Ne s 2 0.385015 5 Ne s 22000 22001 22002 center of mass 22003 -------------- 22004 x = 0.00000000 y = 0.00000000 z = 0.00000000 22005 22006 moments of inertia (a.u.) 22007 ------------------ 22008 0.000000000000 0.000000000000 0.000000000000 22009 0.000000000000 0.000000000000 0.000000000000 22010 0.000000000000 0.000000000000 0.000000000000 22011 22012 Multipole analysis of the density 22013 --------------------------------- 22014 22015 L x y z total alpha beta nuclear 22016 - - - - ----- ----- ---- ------- 22017 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 22018 22019 1 1 0 0 0.000000 0.000000 0.000000 0.000000 22020 1 0 1 0 0.000000 0.000000 0.000000 0.000000 22021 1 0 0 1 0.000000 0.000000 0.000000 0.000000 22022 22023 2 2 0 0 -3.177405 -1.588703 -1.588703 0.000000 22024 2 1 1 0 0.000000 0.000000 0.000000 0.000000 22025 2 1 0 1 0.000000 0.000000 0.000000 0.000000 22026 2 0 2 0 -3.177400 -1.588700 -1.588700 0.000000 22027 2 0 1 1 0.000000 0.000000 0.000000 0.000000 22028 2 0 0 2 -3.177411 -1.588706 -1.588706 0.000000 22029 22030 NWChem TDDFT Module 22031 ------------------- 22032 22033 22034 General Information 22035 ------------------- 22036 No. of orbitals : 30 22037 Alpha orbitals : 15 22038 Beta orbitals : 15 22039 Alpha frozen cores : 0 22040 Beta frozen cores : 0 22041 Alpha frozen virtuals : 0 22042 Beta frozen virtuals : 0 22043 Spin multiplicity : 1 22044 Number of AO functions : 15 22045 Use of symmetry is : off 22046 Symmetry adaption is : on 22047 Schwarz screening : 0.10D-07 22048 22049 XC Information 22050 -------------- 22051 HCTH147 Method XC Functional 22052 HCTH147 Exchange Functional 1.00 22053 HCTH147 Correlation Functional 1.00 22054 22055 TDDFT Information 22056 ----------------- 22057 Calculation type : Tamm-Dancoff TDDFT 22058 Wavefunction type : Restricted singlets & triplets 22059 No. of electrons : 10 22060 Alpha electrons : 5 22061 Beta electrons : 5 22062 No. of roots : 1 22063 Max subspacesize : 4200 22064 Max iterations : 100 22065 Target root : 1 22066 Target symmetry : none 22067 Symmetry restriction : off 22068 Algorithm : Optimal 22069 Davidson threshold : 0.10D-03 22070 22071 Memory Information 22072 ------------------ 22073 Available GA space size is 26214175 doubles 22074 Available MA space size is 26213013 doubles 22075 Length of a trial vector is 50 22076 Algorithm : Incore multiple tensor contraction 22077 Estimated peak GA usage is 632525 doubles 22078 Estimated peak MA usage is 600 doubles 22079 22080 1 smallest eigenvalue differences (eV) 22081-------------------------------------------------------- 22082 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 22083-------------------------------------------------------- 22084 1 1 5 6 b3g -0.495 0.785 34.825 22085-------------------------------------------------------- 22086 22087 Entering Davidson iterations 22088 Restricted singlet excited states 22089 22090 Iter NTrls NConv DeltaV DeltaE Time 22091 ---- ------ ------ --------- --------- --------- 22092 1 1 0 0.17E-01 0.10+100 0.1 22093 2 2 0 0.12E-01 0.24E-02 0.1 22094 3 3 1 0.41E-05 0.54E-04 0.1 22095 ---- ------ ------ --------- --------- --------- 22096 Convergence criterion met 22097 22098 Ground state ag -128.919034696543 a.u. 22099 22100 ---------------------------------------------------------------------------- 22101 Root 1 singlet b3g 1.279793239 a.u. 34.8250 eV 22102 ---------------------------------------------------------------------------- 22103 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 22104 Transition Moments XX 0.00001 XY 0.00000 XZ 0.00000 22105 Transition Moments YY 0.00001 YZ -0.00121 ZZ 0.00001 22106 Dipole Oscillator Strength 0.00000 22107 22108 Occ. 3 b1u --- Virt. 8 b2u -0.70568 22109 Occ. 5 b2u --- Virt. 6 b1u 0.70854 22110 22111 Target root = 1 22112 Target symmetry = none 22113 Ground state energy = -128.919034696543 22114 Excitation energy = 1.279793239075 22115 Excited state energy = -127.639241457468 22116 22117 22118 1 smallest eigenvalue differences (eV) 22119-------------------------------------------------------- 22120 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 22121-------------------------------------------------------- 22122 1 1 5 6 b3g -0.495 0.785 34.825 22123-------------------------------------------------------- 22124 22125 Entering Davidson iterations 22126 Restricted triplet excited states 22127 22128 Iter NTrls NConv DeltaV DeltaE Time 22129 ---- ------ ------ --------- --------- --------- 22130 1 1 0 0.20E-01 0.10+100 0.1 22131 2 2 0 0.38E-02 0.19E-01 0.1 22132 3 3 1 0.60E-04 0.35E-05 0.1 22133 ---- ------ ------ --------- --------- --------- 22134 Convergence criterion met 22135 22136 Ground state ag -128.919034696543 a.u. 22137 22138 ---------------------------------------------------------------------------- 22139 Root 1 triplet b3g 1.240977167 a.u. 33.7687 eV 22140 ---------------------------------------------------------------------------- 22141 Transition Moments Spin forbidden 22142 Oscillator Strength Spin forbidden 22143 22144 Occ. 3 b1u --- Virt. 8 b2u -0.70693 22145 Occ. 5 b2u --- Virt. 6 b1u -0.70728 22146 22147 Target root = 1 22148 Target symmetry = none 22149 Ground state energy = -128.919034696543 22150 Excitation energy = 1.240977166986 22151 Excited state energy = -127.678057529557 22152 22153 22154 Task times cpu: 1.9s wall: 1.9s 22155 22156 22157 NWChem Input Module 22158 ------------------- 22159 22160 22161 22162 NWChem DFT Module 22163 ----------------- 22164 22165 22166 22167 22168 Summary of "ao basis" -> "ao basis" (cartesian) 22169 ------------------------------------------------------------------------------ 22170 Tag Description Shells Functions and Types 22171 ---------------- ------------------------------ ------ --------------------- 22172 Ne user specified 6 15 3s2p1d 22173 22174 22175 Symmetry analysis of basis 22176 -------------------------- 22177 22178 ag 6 22179 au 0 22180 b1g 1 22181 b1u 2 22182 b2g 1 22183 b2u 2 22184 b3g 1 22185 b3u 2 22186 22187 Caching 1-el integrals 22188 22189 General Information 22190 ------------------- 22191 SCF calculation type: DFT 22192 Wavefunction type: closed shell. 22193 No. of atoms : 5 22194 No. of electrons : 10 22195 Alpha electrons : 5 22196 Beta electrons : 5 22197 Charge : 0 22198 Spin multiplicity: 1 22199 Use of symmetry is: off; symmetry adaption is: on 22200 Maximum number of iterations: 30 22201 AO basis - number of functions: 15 22202 number of shells: 6 22203 Convergence on energy requested: 1.00D-06 22204 Convergence on density requested: 1.00D-05 22205 Convergence on gradient requested: 5.00D-04 22206 22207 XC Information 22208 -------------- 22209 HCTH407 Method XC Functional 22210 HCTH407 Exchange Functional 1.000 22211 HCTH407 Correlation Functional 1.000 22212 22213 Grid Information 22214 ---------------- 22215 Grid used for XC integration: medium 22216 Radial quadrature: Mura-Knowles 22217 Angular quadrature: Lebedev. 22218 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 22219 --- ---------- --------- --------- --------- 22220 bq 0.00 0 0.0 0 22221 Ne 0.50 49 3.0 434 22222 Grid pruning is: on 22223 Number of quadrature shells: 49 22224 Spatial weights used: Erf1 22225 22226 Convergence Information 22227 ----------------------- 22228 Convergence aids based upon iterative change in 22229 total energy or number of iterations. 22230 Levelshifting, if invoked, occurs when the 22231 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 22232 DIIS, if invoked, will attempt to extrapolate 22233 using up to (NFOCK): 10 stored Fock matrices. 22234 22235 Damping( 0%) Levelshifting(0.5) DIIS 22236 --------------- ------------------- --------------- 22237 dE on: start ASAP start 22238 dE off: 2 iters 30 iters 30 iters 22239 22240 22241 Screening Tolerance Information 22242 ------------------------------- 22243 Density screening/tol_rho: 1.00D-10 22244 AO Gaussian exp screening on grid/accAOfunc: 14 22245 CD Gaussian exp screening on grid/accCDfunc: 20 22246 XC Gaussian exp screening on grid/accXCfunc: 20 22247 Schwarz screening/accCoul: 1.00D-08 22248 22249 22250 Superposition of Atomic Density Guess 22251 ------------------------------------- 22252 22253 Sum of atomic energies: -128.50462544 22254 22255 Non-variational initial energy 22256 ------------------------------ 22257 22258 Total energy = -128.504625 22259 1-e energy = -182.542959 22260 2-e energy = 54.038334 22261 HOMO = -0.852608 22262 LUMO = 1.078252 22263 22264 22265 Symmetry analysis of molecular orbitals - initial 22266 ------------------------------------------------- 22267 22268 Numbering of irreducible representations: 22269 22270 1 ag 2 au 3 b1g 4 b1u 5 b2g 22271 6 b2u 7 b3g 8 b3u 22272 22273 Orbital symmetries: 22274 22275 1 ag 2 ag 3 b1u 4 b3u 5 b2u 22276 6 b1u 7 b3u 8 b2u 9 ag 10 ag 22277 11 b2g 12 b3g 13 b1g 14 ag 15 ag 22278 22279 Time after variat. SCF: 81.0 22280 Time prior to 1st pass: 81.0 22281 22282 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 22283 Record size in doubles = 12289 No. of grid_pts per rec = 3070 22284 Max. records in memory = 9 Max. recs in file = ********* 22285 22286 22287 Memory utilization after 1st SCF pass: 22288 Heap Space remaining (MW): 13.00 12995161 22289 Stack Space remaining (MW): 13.11 13106992 22290 22291 convergence iter energy DeltaE RMS-Dens Diis-err time 22292 ---------------- ----- ----------------- --------- --------- --------- ------ 22293 d= 0,ls=0.0,diis 1 -128.9237013914 -1.29D+02 2.54D-03 8.41D-02 81.2 22294 d= 0,ls=0.0,diis 2 -128.9243850205 -6.84D-04 4.43D-04 6.29D-05 81.4 22295 d= 0,ls=0.0,diis 3 -128.9243342175 5.08D-05 2.23D-04 7.46D-05 81.6 22296 d= 0,ls=0.0,diis 4 -128.9243393924 -5.17D-06 1.70D-05 1.41D-07 81.8 22297 d= 0,ls=0.0,diis 5 -128.9243394076 -1.52D-08 3.75D-06 1.91D-08 82.0 22298 22299 22300 Total DFT energy = -128.924339407573 22301 One electron energy = -182.561370174555 22302 Coulomb energy = 66.117893447442 22303 Exchange-Corr. energy = -12.480862680460 22304 Nuclear repulsion energy = 0.000000000000 22305 22306 Numeric. integr. density = 9.999999387857 22307 22308 Total iterative time = 1.0s 22309 22310 22311 22312 Occupations of the irreducible representations 22313 ---------------------------------------------- 22314 22315 irrep alpha beta 22316 -------- -------- -------- 22317 ag 2.0 2.0 22318 au 0.0 0.0 22319 b1g 0.0 0.0 22320 b1u 1.0 1.0 22321 b2g 0.0 0.0 22322 b2u 1.0 1.0 22323 b3g 0.0 0.0 22324 b3u 1.0 1.0 22325 22326 22327 DFT Final Molecular Orbital Analysis 22328 ------------------------------------ 22329 22330 Vector 1 Occ=2.000000D+00 E=-3.045312D+01 Symmetry=ag 22331 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 22332 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22333 ----- ------------ --------------- ----- ------------ --------------- 22334 1 0.998926 5 Ne s 22335 22336 Vector 2 Occ=2.000000D+00 E=-1.343658D+00 Symmetry=ag 22337 MO Center= -5.2D-17, -5.2D-10, 9.0D-17, r^2= 2.7D-01 22338 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22339 ----- ------------ --------------- ----- ------------ --------------- 22340 2 0.573460 5 Ne s 3 0.509148 5 Ne s 22341 1 -0.259299 5 Ne s 22342 22343 Vector 3 Occ=2.000000D+00 E=-4.966922D-01 Symmetry=b1u 22344 MO Center= 2.1D-33, 1.3D-32, -8.5D-17, r^2= 3.5D-01 22345 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22346 ----- ------------ --------------- ----- ------------ --------------- 22347 6 0.807461 5 Ne pz 9 0.326117 5 Ne pz 22348 22349 Vector 4 Occ=2.000000D+00 E=-4.966899D-01 Symmetry=b3u 22350 MO Center= 4.4D-17, -4.6D-10, -5.8D-18, r^2= 3.5D-01 22351 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22352 ----- ------------ --------------- ----- ------------ --------------- 22353 4 0.807463 5 Ne px 7 0.326115 5 Ne px 22354 22355 Vector 5 Occ=2.000000D+00 E=-4.966877D-01 Symmetry=b2u 22356 MO Center= -4.5D-23, 4.4D-10, -6.8D-26, r^2= 3.5D-01 22357 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22358 ----- ------------ --------------- ----- ------------ --------------- 22359 5 0.807464 5 Ne py 8 0.326113 5 Ne py 22360 22361 Vector 6 Occ=0.000000D+00 E= 7.811138D-01 Symmetry=b1u 22362 MO Center= -2.4D-33, -4.1D-34, -4.5D-18, r^2= 1.1D+00 22363 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22364 ----- ------------ --------------- ----- ------------ --------------- 22365 9 1.077190 5 Ne pz 6 -0.784026 5 Ne pz 22366 22367 Vector 7 Occ=0.000000D+00 E= 7.811210D-01 Symmetry=b3u 22368 MO Center= -1.9D-18, 4.2D-26, 5.9D-34, r^2= 1.1D+00 22369 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22370 ----- ------------ --------------- ----- ------------ --------------- 22371 7 1.077191 5 Ne px 4 -0.784025 5 Ne px 22372 22373 Vector 8 Occ=0.000000D+00 E= 7.811282D-01 Symmetry=b2u 22374 MO Center= 3.7D-26, 8.2D-11, -1.6D-26, r^2= 1.1D+00 22375 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22376 ----- ------------ --------------- ----- ------------ --------------- 22377 8 1.077191 5 Ne py 5 -0.784023 5 Ne py 22378 22379 Vector 9 Occ=0.000000D+00 E= 1.055749D+00 Symmetry=ag 22380 MO Center= -7.0D-18, 3.7D-25, -4.6D-32, r^2= 9.2D-01 22381 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22382 ----- ------------ --------------- ----- ------------ --------------- 22383 3 2.610033 5 Ne s 2 -1.478236 5 Ne s 22384 10 -0.538859 5 Ne dxx 13 -0.538860 5 Ne dyy 22385 15 -0.538857 5 Ne dzz 22386 22387 Vector 10 Occ=0.000000D+00 E= 2.579063D+00 Symmetry=ag 22388 MO Center= 9.6D-18, -5.0D-26, 4.3D-28, r^2= 4.1D-01 22389 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22390 ----- ------------ --------------- ----- ------------ --------------- 22391 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx 22392 13 -0.258818 5 Ne dyy 22393 22394 Vector 11 Occ=0.000000D+00 E= 2.579064D+00 Symmetry=b2g 22395 MO Center= -1.7D-28, 9.9D-40, 5.8D-18, r^2= 4.1D-01 22396 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22397 ----- ------------ --------------- ----- ------------ --------------- 22398 12 1.732051 5 Ne dxz 22399 22400 Vector 12 Occ=0.000000D+00 E= 2.579066D+00 Symmetry=b3g 22401 MO Center= 5.3D-27, -1.0D-25, -1.5D-32, r^2= 4.1D-01 22402 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22403 ----- ------------ --------------- ----- ------------ --------------- 22404 14 1.732051 5 Ne dyz 22405 22406 Vector 13 Occ=0.000000D+00 E= 2.579068D+00 Symmetry=b1g 22407 MO Center= 1.8D-21, 4.6D-10, 1.6D-45, r^2= 4.1D-01 22408 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22409 ----- ------------ --------------- ----- ------------ --------------- 22410 11 1.732051 5 Ne dxy 22411 22412 Vector 14 Occ=0.000000D+00 E= 2.579068D+00 Symmetry=ag 22413 MO Center= 7.1D-18, 3.1D-26, -8.7D-35, r^2= 4.1D-01 22414 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22415 ----- ------------ --------------- ----- ------------ --------------- 22416 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx 22417 15 -0.258820 5 Ne dzz 22418 22419 Vector 15 Occ=0.000000D+00 E= 4.736881D+00 Symmetry=ag 22420 MO Center= -5.7D-20, 3.1D-26, 3.8D-32, r^2= 5.6D-01 22421 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22422 ----- ------------ --------------- ----- ------------ --------------- 22423 3 2.665363 5 Ne s 10 -1.419221 5 Ne dxx 22424 13 -1.419222 5 Ne dyy 15 -1.419221 5 Ne dzz 22425 1 -0.440414 5 Ne s 2 0.385669 5 Ne s 22426 22427 22428 center of mass 22429 -------------- 22430 x = 0.00000000 y = 0.00000000 z = 0.00000000 22431 22432 moments of inertia (a.u.) 22433 ------------------ 22434 0.000000000000 0.000000000000 0.000000000000 22435 0.000000000000 0.000000000000 0.000000000000 22436 0.000000000000 0.000000000000 0.000000000000 22437 22438 Multipole analysis of the density 22439 --------------------------------- 22440 22441 L x y z total alpha beta nuclear 22442 - - - - ----- ----- ---- ------- 22443 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 22444 22445 1 1 0 0 0.000000 0.000000 0.000000 0.000000 22446 1 0 1 0 0.000000 0.000000 0.000000 0.000000 22447 1 0 0 1 0.000000 0.000000 0.000000 0.000000 22448 22449 2 2 0 0 -3.172436 -1.586218 -1.586218 0.000000 22450 2 1 1 0 0.000000 0.000000 0.000000 0.000000 22451 2 1 0 1 0.000000 0.000000 0.000000 0.000000 22452 2 0 2 0 -3.172431 -1.586215 -1.586215 0.000000 22453 2 0 1 1 0.000000 0.000000 0.000000 0.000000 22454 2 0 0 2 -3.172442 -1.586221 -1.586221 0.000000 22455 22456 NWChem TDDFT Module 22457 ------------------- 22458 22459 22460 General Information 22461 ------------------- 22462 No. of orbitals : 30 22463 Alpha orbitals : 15 22464 Beta orbitals : 15 22465 Alpha frozen cores : 0 22466 Beta frozen cores : 0 22467 Alpha frozen virtuals : 0 22468 Beta frozen virtuals : 0 22469 Spin multiplicity : 1 22470 Number of AO functions : 15 22471 Use of symmetry is : off 22472 Symmetry adaption is : on 22473 Schwarz screening : 0.10D-07 22474 22475 XC Information 22476 -------------- 22477 HCTH407 Method XC Functional 22478 HCTH407 Exchange Functional 1.00 22479 HCTH407 Correlation Functional 1.00 22480 22481 TDDFT Information 22482 ----------------- 22483 Calculation type : Tamm-Dancoff TDDFT 22484 Wavefunction type : Restricted singlets & triplets 22485 No. of electrons : 10 22486 Alpha electrons : 5 22487 Beta electrons : 5 22488 No. of roots : 1 22489 Max subspacesize : 4200 22490 Max iterations : 100 22491 Target root : 1 22492 Target symmetry : none 22493 Symmetry restriction : off 22494 Algorithm : Optimal 22495 Davidson threshold : 0.10D-03 22496 22497 Memory Information 22498 ------------------ 22499 Available GA space size is 26214175 doubles 22500 Available MA space size is 26213013 doubles 22501 Length of a trial vector is 50 22502 Algorithm : Incore multiple tensor contraction 22503 Estimated peak GA usage is 632525 doubles 22504 Estimated peak MA usage is 600 doubles 22505 22506 1 smallest eigenvalue differences (eV) 22507-------------------------------------------------------- 22508 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 22509-------------------------------------------------------- 22510 1 1 5 6 b3g -0.497 0.781 34.771 22511-------------------------------------------------------- 22512 22513 Entering Davidson iterations 22514 Restricted singlet excited states 22515 22516 Iter NTrls NConv DeltaV DeltaE Time 22517 ---- ------ ------ --------- --------- --------- 22518 1 1 0 0.19E-01 0.10+100 0.1 22519 2 2 0 0.13E-01 0.50E-02 0.1 22520 3 3 1 0.19E-07 0.62E-04 0.1 22521 ---- ------ ------ --------- --------- --------- 22522 Convergence criterion met 22523 22524 Ground state ag -128.924339407573 a.u. 22525 22526 ---------------------------------------------------------------------------- 22527 Root 1 singlet b3g 1.277810921 a.u. 34.7710 eV 22528 ---------------------------------------------------------------------------- 22529 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 22530 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 22531 Transition Moments YY 0.00000 YZ -0.00056 ZZ 0.00000 22532 Dipole Oscillator Strength 0.00000 22533 22534 Occ. 3 b1u --- Virt. 8 b2u -0.70644 22535 Occ. 5 b2u --- Virt. 6 b1u 0.70778 22536 22537 Target root = 1 22538 Target symmetry = none 22539 Ground state energy = -128.924339407573 22540 Excitation energy = 1.277810921087 22541 Excited state energy = -127.646528486486 22542 22543 22544 1 smallest eigenvalue differences (eV) 22545-------------------------------------------------------- 22546 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 22547-------------------------------------------------------- 22548 1 1 5 6 b3g -0.497 0.781 34.771 22549-------------------------------------------------------- 22550 22551 Entering Davidson iterations 22552 Restricted triplet excited states 22553 22554 Iter NTrls NConv DeltaV DeltaE Time 22555 ---- ------ ------ --------- --------- --------- 22556 1 1 0 0.20E-01 0.10+100 0.1 22557 2 2 0 0.33E-02 0.19E-01 0.1 22558 3 3 1 0.56E-04 0.25E-05 0.1 22559 ---- ------ ------ --------- --------- --------- 22560 Convergence criterion met 22561 22562 Ground state ag -128.924339407573 a.u. 22563 22564 ---------------------------------------------------------------------------- 22565 Root 1 triplet b3g 1.238891993 a.u. 33.7120 eV 22566 ---------------------------------------------------------------------------- 22567 Transition Moments Spin forbidden 22568 Oscillator Strength Spin forbidden 22569 22570 Occ. 3 b1u --- Virt. 8 b2u -0.70693 22571 Occ. 5 b2u --- Virt. 6 b1u -0.70728 22572 22573 Target root = 1 22574 Target symmetry = none 22575 Ground state energy = -128.924339407573 22576 Excitation energy = 1.238891992726 22577 Excited state energy = -127.685447414848 22578 22579 22580 Task times cpu: 1.9s wall: 2.0s 22581 22582 22583 NWChem Input Module 22584 ------------------- 22585 22586 22587 22588 NWChem DFT Module 22589 ----------------- 22590 22591 22592 22593 22594 Summary of "ao basis" -> "ao basis" (cartesian) 22595 ------------------------------------------------------------------------------ 22596 Tag Description Shells Functions and Types 22597 ---------------- ------------------------------ ------ --------------------- 22598 Ne user specified 6 15 3s2p1d 22599 22600 22601 Symmetry analysis of basis 22602 -------------------------- 22603 22604 ag 6 22605 au 0 22606 b1g 1 22607 b1u 2 22608 b2g 1 22609 b2u 2 22610 b3g 1 22611 b3u 2 22612 22613 Caching 1-el integrals 22614 22615 General Information 22616 ------------------- 22617 SCF calculation type: DFT 22618 Wavefunction type: closed shell. 22619 No. of atoms : 5 22620 No. of electrons : 10 22621 Alpha electrons : 5 22622 Beta electrons : 5 22623 Charge : 0 22624 Spin multiplicity: 1 22625 Use of symmetry is: off; symmetry adaption is: on 22626 Maximum number of iterations: 30 22627 AO basis - number of functions: 15 22628 number of shells: 6 22629 Convergence on energy requested: 1.00D-06 22630 Convergence on density requested: 1.00D-05 22631 Convergence on gradient requested: 5.00D-04 22632 22633 XC Information 22634 -------------- 22635 HCTH407+ Method XC Functional 22636 HCTH407+ Exchange Functional 1.000 22637 HCTH407+ Correlation Functional 1.000 22638 22639 Grid Information 22640 ---------------- 22641 Grid used for XC integration: medium 22642 Radial quadrature: Mura-Knowles 22643 Angular quadrature: Lebedev. 22644 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 22645 --- ---------- --------- --------- --------- 22646 bq 0.00 0 0.0 0 22647 Ne 0.50 49 3.0 434 22648 Grid pruning is: on 22649 Number of quadrature shells: 49 22650 Spatial weights used: Erf1 22651 22652 Convergence Information 22653 ----------------------- 22654 Convergence aids based upon iterative change in 22655 total energy or number of iterations. 22656 Levelshifting, if invoked, occurs when the 22657 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 22658 DIIS, if invoked, will attempt to extrapolate 22659 using up to (NFOCK): 10 stored Fock matrices. 22660 22661 Damping( 0%) Levelshifting(0.5) DIIS 22662 --------------- ------------------- --------------- 22663 dE on: start ASAP start 22664 dE off: 2 iters 30 iters 30 iters 22665 22666 22667 Screening Tolerance Information 22668 ------------------------------- 22669 Density screening/tol_rho: 1.00D-10 22670 AO Gaussian exp screening on grid/accAOfunc: 14 22671 CD Gaussian exp screening on grid/accCDfunc: 20 22672 XC Gaussian exp screening on grid/accXCfunc: 20 22673 Schwarz screening/accCoul: 1.00D-08 22674 22675 22676 Superposition of Atomic Density Guess 22677 ------------------------------------- 22678 22679 Sum of atomic energies: -128.50462544 22680 22681 Non-variational initial energy 22682 ------------------------------ 22683 22684 Total energy = -128.504625 22685 1-e energy = -182.542959 22686 2-e energy = 54.038334 22687 HOMO = -0.852608 22688 LUMO = 1.078252 22689 22690 22691 Symmetry analysis of molecular orbitals - initial 22692 ------------------------------------------------- 22693 22694 Numbering of irreducible representations: 22695 22696 1 ag 2 au 3 b1g 4 b1u 5 b2g 22697 6 b2u 7 b3g 8 b3u 22698 22699 Orbital symmetries: 22700 22701 1 ag 2 ag 3 b1u 4 b3u 5 b2u 22702 6 b1u 7 b3u 8 b2u 9 ag 10 ag 22703 11 b2g 12 b3g 13 b1g 14 ag 15 ag 22704 22705 Time after variat. SCF: 82.9 22706 Time prior to 1st pass: 82.9 22707 22708 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 22709 Record size in doubles = 12289 No. of grid_pts per rec = 3070 22710 Max. records in memory = 9 Max. recs in file = ********* 22711 22712 22713 Memory utilization after 1st SCF pass: 22714 Heap Space remaining (MW): 13.00 12995161 22715 Stack Space remaining (MW): 13.11 13106992 22716 22717 convergence iter energy DeltaE RMS-Dens Diis-err time 22718 ---------------- ----- ----------------- --------- --------- --------- ------ 22719 d= 0,ls=0.0,diis 1 -128.9256314448 -1.29D+02 1.96D-03 7.29D-02 83.1 22720 d= 0,ls=0.0,diis 2 -128.9261998154 -5.68D-04 4.37D-04 5.96D-05 83.3 22721 d= 0,ls=0.0,diis 3 -128.9259557315 2.44D-04 2.29D-04 8.22D-05 83.5 22722 d= 0,ls=0.0,diis 4 -128.9259616087 -5.88D-06 4.40D-06 8.00D-09 83.7 22723 d= 0,ls=0.0,diis 5 -128.9259616098 -1.16D-09 9.08D-07 1.18D-09 83.9 22724 22725 22726 Total DFT energy = -128.925961609845 22727 One electron energy = -182.563207660116 22728 Coulomb energy = 66.120649831668 22729 Exchange-Corr. energy = -12.483403781397 22730 Nuclear repulsion energy = 0.000000000000 22731 22732 Numeric. integr. density = 9.999999386544 22733 22734 Total iterative time = 1.0s 22735 22736 22737 22738 Occupations of the irreducible representations 22739 ---------------------------------------------- 22740 22741 irrep alpha beta 22742 -------- -------- -------- 22743 ag 2.0 2.0 22744 au 0.0 0.0 22745 b1g 0.0 0.0 22746 b1u 1.0 1.0 22747 b2g 0.0 0.0 22748 b2u 1.0 1.0 22749 b3g 0.0 0.0 22750 b3u 1.0 1.0 22751 22752 22753 DFT Final Molecular Orbital Analysis 22754 ------------------------------------ 22755 22756 Vector 1 Occ=2.000000D+00 E=-3.045394D+01 Symmetry=ag 22757 MO Center= 2.4D-20, 4.6D-15, 2.6D-19, r^2= 9.5D-03 22758 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22759 ----- ------------ --------------- ----- ------------ --------------- 22760 1 0.999048 5 Ne s 22761 22762 Vector 2 Occ=2.000000D+00 E=-1.344082D+00 Symmetry=ag 22763 MO Center= -3.6D-18, -5.8D-12, 2.3D-17, r^2= 2.7D-01 22764 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22765 ----- ------------ --------------- ----- ------------ --------------- 22766 2 0.575587 5 Ne s 3 0.505751 5 Ne s 22767 1 -0.259211 5 Ne s 22768 22769 Vector 3 Occ=2.000000D+00 E=-4.936383D-01 Symmetry=b1u 22770 MO Center= -1.5D-34, -1.4D-34, -2.3D-17, r^2= 3.5D-01 22771 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22772 ----- ------------ --------------- ----- ------------ --------------- 22773 6 0.807193 5 Ne pz 9 0.326485 5 Ne pz 22774 22775 Vector 4 Occ=2.000000D+00 E=-4.936361D-01 Symmetry=b3u 22776 MO Center= -1.0D-18, -5.3D-12, -6.0D-18, r^2= 3.5D-01 22777 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22778 ----- ------------ --------------- ----- ------------ --------------- 22779 4 0.807195 5 Ne px 7 0.326483 5 Ne px 22780 22781 Vector 5 Occ=2.000000D+00 E=-4.936338D-01 Symmetry=b2u 22782 MO Center= -1.9D-17, 6.3D-12, 3.2D-17, r^2= 3.5D-01 22783 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22784 ----- ------------ --------------- ----- ------------ --------------- 22785 5 0.807197 5 Ne py 8 0.326480 5 Ne py 22786 22787 Vector 6 Occ=0.000000D+00 E= 7.833990D-01 Symmetry=b1u 22788 MO Center= 8.2D-35, -4.9D-35, 1.2D-19, r^2= 1.1D+00 22789 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22790 ----- ------------ --------------- ----- ------------ --------------- 22791 9 1.077079 5 Ne pz 6 -0.784302 5 Ne pz 22792 22793 Vector 7 Occ=0.000000D+00 E= 7.834062D-01 Symmetry=b3u 22794 MO Center= 3.6D-18, 2.4D-28, 4.8D-34, r^2= 1.1D+00 22795 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22796 ----- ------------ --------------- ----- ------------ --------------- 22797 7 1.077079 5 Ne px 4 -0.784300 5 Ne px 22798 22799 Vector 8 Occ=0.000000D+00 E= 7.834133D-01 Symmetry=b2u 22800 MO Center= 1.1D-18, 1.2D-09, 6.8D-18, r^2= 1.1D+00 22801 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22802 ----- ------------ --------------- ----- ------------ --------------- 22803 8 1.077080 5 Ne py 5 -0.784299 5 Ne py 22804 22805 Vector 9 Occ=0.000000D+00 E= 1.060106D+00 Symmetry=ag 22806 MO Center= -5.7D-17, -1.2D-09, -2.5D-27, r^2= 9.2D-01 22807 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22808 ----- ------------ --------------- ----- ------------ --------------- 22809 3 2.611412 5 Ne s 2 -1.477330 5 Ne s 22810 10 -0.539202 5 Ne dxx 13 -0.539204 5 Ne dyy 22811 15 -0.539201 5 Ne dzz 22812 22813 Vector 10 Occ=0.000000D+00 E= 2.581791D+00 Symmetry=ag 22814 MO Center= 2.3D-17, 4.7D-12, -2.3D-33, r^2= 4.1D-01 22815 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22816 ----- ------------ --------------- ----- ------------ --------------- 22817 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx 22818 13 -0.258817 5 Ne dyy 22819 22820 Vector 11 Occ=0.000000D+00 E= 2.581791D+00 Symmetry=b2g 22821 MO Center= -5.3D-35, -5.3D-34, 6.0D-18, r^2= 4.1D-01 22822 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22823 ----- ------------ --------------- ----- ------------ --------------- 22824 12 1.732051 5 Ne dxz 22825 22826 Vector 12 Occ=0.000000D+00 E= 2.581793D+00 Symmetry=b3g 22827 MO Center= 3.3D-35, 1.0D-33, -3.9D-17, r^2= 4.1D-01 22828 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22829 ----- ------------ --------------- ----- ------------ --------------- 22830 14 1.732051 5 Ne dyz 22831 22832 Vector 13 Occ=0.000000D+00 E= 2.581795D+00 Symmetry=b1g 22833 MO Center= 1.8D-17, 5.3D-12, -1.8D-51, r^2= 4.1D-01 22834 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22835 ----- ------------ --------------- ----- ------------ --------------- 22836 11 1.732051 5 Ne dxy 22837 22838 Vector 14 Occ=0.000000D+00 E= 2.581795D+00 Symmetry=ag 22839 MO Center= 3.4D-17, 6.6D-11, -6.4D-34, r^2= 4.1D-01 22840 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22841 ----- ------------ --------------- ----- ------------ --------------- 22842 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx 22843 15 -0.258821 5 Ne dzz 22844 22845 Vector 15 Occ=0.000000D+00 E= 4.741125D+00 Symmetry=ag 22846 MO Center= 1.5D-20, -8.1D-11, -2.0D-33, r^2= 5.6D-01 22847 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 22848 ----- ------------ --------------- ----- ------------ --------------- 22849 3 2.664659 5 Ne s 10 -1.419087 5 Ne dxx 22850 13 -1.419088 5 Ne dyy 15 -1.419087 5 Ne dzz 22851 1 -0.440198 5 Ne s 2 0.385975 5 Ne s 22852 22853 22854 center of mass 22855 -------------- 22856 x = 0.00000000 y = 0.00000000 z = 0.00000000 22857 22858 moments of inertia (a.u.) 22859 ------------------ 22860 0.000000000000 0.000000000000 0.000000000000 22861 0.000000000000 0.000000000000 0.000000000000 22862 0.000000000000 0.000000000000 0.000000000000 22863 22864 Multipole analysis of the density 22865 --------------------------------- 22866 22867 L x y z total alpha beta nuclear 22868 - - - - ----- ----- ---- ------- 22869 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 22870 22871 1 1 0 0 0.000000 0.000000 0.000000 0.000000 22872 1 0 1 0 0.000000 0.000000 0.000000 0.000000 22873 1 0 0 1 0.000000 0.000000 0.000000 0.000000 22874 22875 2 2 0 0 -3.172711 -1.586355 -1.586355 0.000000 22876 2 1 1 0 0.000000 0.000000 0.000000 0.000000 22877 2 1 0 1 0.000000 0.000000 0.000000 0.000000 22878 2 0 2 0 -3.172705 -1.586353 -1.586353 0.000000 22879 2 0 1 1 0.000000 0.000000 0.000000 0.000000 22880 2 0 0 2 -3.172716 -1.586358 -1.586358 0.000000 22881 22882 NWChem TDDFT Module 22883 ------------------- 22884 22885 22886 General Information 22887 ------------------- 22888 No. of orbitals : 30 22889 Alpha orbitals : 15 22890 Beta orbitals : 15 22891 Alpha frozen cores : 0 22892 Beta frozen cores : 0 22893 Alpha frozen virtuals : 0 22894 Beta frozen virtuals : 0 22895 Spin multiplicity : 1 22896 Number of AO functions : 15 22897 Use of symmetry is : off 22898 Symmetry adaption is : on 22899 Schwarz screening : 0.10D-07 22900 22901 XC Information 22902 -------------- 22903 HCTH407+ Method XC Functional 22904 HCTH407+ Exchange Functional 1.00 22905 HCTH407+ Correlation Functional 1.00 22906 22907 TDDFT Information 22908 ----------------- 22909 Calculation type : Tamm-Dancoff TDDFT 22910 Wavefunction type : Restricted singlets & triplets 22911 No. of electrons : 10 22912 Alpha electrons : 5 22913 Beta electrons : 5 22914 No. of roots : 1 22915 Max subspacesize : 4200 22916 Max iterations : 100 22917 Target root : 1 22918 Target symmetry : none 22919 Symmetry restriction : off 22920 Algorithm : Optimal 22921 Davidson threshold : 0.10D-03 22922 22923 Memory Information 22924 ------------------ 22925 Available GA space size is 26214175 doubles 22926 Available MA space size is 26213013 doubles 22927 Length of a trial vector is 50 22928 Algorithm : Incore multiple tensor contraction 22929 Estimated peak GA usage is 632525 doubles 22930 Estimated peak MA usage is 600 doubles 22931 22932 1 smallest eigenvalue differences (eV) 22933-------------------------------------------------------- 22934 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 22935-------------------------------------------------------- 22936 1 1 5 6 b3g -0.494 0.783 34.750 22937-------------------------------------------------------- 22938 22939 Entering Davidson iterations 22940 Restricted singlet excited states 22941 22942 Iter NTrls NConv DeltaV DeltaE Time 22943 ---- ------ ------ --------- --------- --------- 22944 1 1 0 0.20E-01 0.10+100 0.1 22945 2 2 0 0.14E-01 0.63E-02 0.1 22946 3 3 1 0.25E-05 0.69E-04 0.1 22947 ---- ------ ------ --------- --------- --------- 22948 Convergence criterion met 22949 22950 Ground state ag -128.925961609845 a.u. 22951 22952 ---------------------------------------------------------------------------- 22953 Root 1 singlet b3g 1.277042243 a.u. 34.7501 eV 22954 ---------------------------------------------------------------------------- 22955 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 22956 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 22957 Transition Moments YY 0.00000 YZ -0.00044 ZZ 0.00000 22958 Dipole Oscillator Strength 0.00000 22959 22960 Occ. 3 b1u --- Virt. 8 b2u -0.70658 22961 Occ. 5 b2u --- Virt. 6 b1u 0.70763 22962 22963 Target root = 1 22964 Target symmetry = none 22965 Ground state energy = -128.925961609845 22966 Excitation energy = 1.277042243091 22967 Excited state energy = -127.648919366754 22968 22969 22970 1 smallest eigenvalue differences (eV) 22971-------------------------------------------------------- 22972 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 22973-------------------------------------------------------- 22974 1 1 5 6 b3g -0.494 0.783 34.750 22975-------------------------------------------------------- 22976 22977 Entering Davidson iterations 22978 Restricted triplet excited states 22979 22980 Iter NTrls NConv DeltaV DeltaE Time 22981 ---- ------ ------ --------- --------- --------- 22982 1 1 0 0.16E-01 0.10+100 0.1 22983 2 2 0 0.28E-02 0.15E-01 0.1 22984 3 3 1 0.53E-04 0.12E-05 0.1 22985 ---- ------ ------ --------- --------- --------- 22986 Convergence criterion met 22987 22988 Ground state ag -128.925961609845 a.u. 22989 22990 ---------------------------------------------------------------------------- 22991 Root 1 triplet b3g 1.246413646 a.u. 33.9167 eV 22992 ---------------------------------------------------------------------------- 22993 Transition Moments Spin forbidden 22994 Oscillator Strength Spin forbidden 22995 22996 Occ. 3 b1u --- Virt. 8 b2u -0.70688 22997 Occ. 5 b2u --- Virt. 6 b1u -0.70733 22998 22999 Target root = 1 23000 Target symmetry = none 23001 Ground state energy = -128.925961609845 23002 Excitation energy = 1.246413645966 23003 Excited state energy = -127.679547963879 23004 23005 23006 Task times cpu: 1.9s wall: 1.9s 23007 23008 23009 NWChem Input Module 23010 ------------------- 23011 23012 23013 23014 NWChem DFT Module 23015 ----------------- 23016 23017 23018 23019 23020 Summary of "ao basis" -> "ao basis" (cartesian) 23021 ------------------------------------------------------------------------------ 23022 Tag Description Shells Functions and Types 23023 ---------------- ------------------------------ ------ --------------------- 23024 Ne user specified 6 15 3s2p1d 23025 23026 23027 Symmetry analysis of basis 23028 -------------------------- 23029 23030 ag 6 23031 au 0 23032 b1g 1 23033 b1u 2 23034 b2g 1 23035 b2u 2 23036 b3g 1 23037 b3u 2 23038 23039 Caching 1-el integrals 23040 23041 General Information 23042 ------------------- 23043 SCF calculation type: DFT 23044 Wavefunction type: closed shell. 23045 No. of atoms : 5 23046 No. of electrons : 10 23047 Alpha electrons : 5 23048 Beta electrons : 5 23049 Charge : 0 23050 Spin multiplicity: 1 23051 Use of symmetry is: off; symmetry adaption is: on 23052 Maximum number of iterations: 30 23053 AO basis - number of functions: 15 23054 number of shells: 6 23055 Convergence on energy requested: 1.00D-06 23056 Convergence on density requested: 1.00D-05 23057 Convergence on gradient requested: 5.00D-04 23058 23059 XC Information 23060 -------------- 23061 HCTHP1/4 Method XC Functional 23062 HCTHP1/4 Exchange Functional 1.000 23063 HCTHP1/4 Correlation Functional 1.000 23064 23065 Grid Information 23066 ---------------- 23067 Grid used for XC integration: medium 23068 Radial quadrature: Mura-Knowles 23069 Angular quadrature: Lebedev. 23070 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 23071 --- ---------- --------- --------- --------- 23072 bq 0.00 0 0.0 0 23073 Ne 0.50 49 3.0 434 23074 Grid pruning is: on 23075 Number of quadrature shells: 49 23076 Spatial weights used: Erf1 23077 23078 Convergence Information 23079 ----------------------- 23080 Convergence aids based upon iterative change in 23081 total energy or number of iterations. 23082 Levelshifting, if invoked, occurs when the 23083 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 23084 DIIS, if invoked, will attempt to extrapolate 23085 using up to (NFOCK): 10 stored Fock matrices. 23086 23087 Damping( 0%) Levelshifting(0.5) DIIS 23088 --------------- ------------------- --------------- 23089 dE on: start ASAP start 23090 dE off: 2 iters 30 iters 30 iters 23091 23092 23093 Screening Tolerance Information 23094 ------------------------------- 23095 Density screening/tol_rho: 1.00D-10 23096 AO Gaussian exp screening on grid/accAOfunc: 14 23097 CD Gaussian exp screening on grid/accCDfunc: 20 23098 XC Gaussian exp screening on grid/accXCfunc: 20 23099 Schwarz screening/accCoul: 1.00D-08 23100 23101 23102 Superposition of Atomic Density Guess 23103 ------------------------------------- 23104 23105 Sum of atomic energies: -128.50462544 23106 23107 Non-variational initial energy 23108 ------------------------------ 23109 23110 Total energy = -128.504625 23111 1-e energy = -182.542959 23112 2-e energy = 54.038334 23113 HOMO = -0.852608 23114 LUMO = 1.078252 23115 23116 23117 Symmetry analysis of molecular orbitals - initial 23118 ------------------------------------------------- 23119 23120 Numbering of irreducible representations: 23121 23122 1 ag 2 au 3 b1g 4 b1u 5 b2g 23123 6 b2u 7 b3g 8 b3u 23124 23125 Orbital symmetries: 23126 23127 1 ag 2 ag 3 b1u 4 b3u 5 b2u 23128 6 b1u 7 b3u 8 b2u 9 ag 10 ag 23129 11 b2g 12 b3g 13 b1g 14 ag 15 ag 23130 23131 Time after variat. SCF: 84.9 23132 Time prior to 1st pass: 84.9 23133 23134 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 23135 Record size in doubles = 12289 No. of grid_pts per rec = 3070 23136 Max. records in memory = 9 Max. recs in file = ********* 23137 23138 23139 Memory utilization after 1st SCF pass: 23140 Heap Space remaining (MW): 13.00 12995161 23141 Stack Space remaining (MW): 13.11 13106992 23142 23143 convergence iter energy DeltaE RMS-Dens Diis-err time 23144 ---------------- ----- ----------------- --------- --------- --------- ------ 23145 d= 0,ls=0.0,diis 1 -128.9522151236 -1.29D+02 4.77D-03 1.32D-01 85.1 23146 d= 0,ls=0.0,diis 2 -128.9532401635 -1.03D-03 2.95D-03 3.16D-03 85.3 23147 d= 0,ls=0.0,diis 3 -128.9535234420 -2.83D-04 1.61D-03 4.11D-03 85.5 23148 d= 0,ls=0.0,diis 4 -128.9538242971 -3.01D-04 3.49D-05 7.25D-07 85.7 23149 d= 0,ls=0.0,diis 5 -128.9538243751 -7.81D-08 5.28D-06 4.39D-08 85.9 23150 23151 23152 Total DFT energy = -128.953824375134 23153 One electron energy = -182.443647620976 23154 Coulomb energy = 65.981076414706 23155 Exchange-Corr. energy = -12.491253168864 23156 Nuclear repulsion energy = 0.000000000000 23157 23158 Numeric. integr. density = 9.999999377652 23159 23160 Total iterative time = 1.0s 23161 23162 23163 23164 Occupations of the irreducible representations 23165 ---------------------------------------------- 23166 23167 irrep alpha beta 23168 -------- -------- -------- 23169 ag 2.0 2.0 23170 au 0.0 0.0 23171 b1g 0.0 0.0 23172 b1u 1.0 1.0 23173 b2g 0.0 0.0 23174 b2u 1.0 1.0 23175 b3g 0.0 0.0 23176 b3u 1.0 1.0 23177 23178 23179 DFT Final Molecular Orbital Analysis 23180 ------------------------------------ 23181 23182 Vector 1 Occ=2.000000D+00 E=-3.041589D+01 Symmetry=ag 23183 MO Center= -1.2D-19, 2.1D-13, 2.7D-20, r^2= 9.5D-03 23184 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23185 ----- ------------ --------------- ----- ------------ --------------- 23186 1 0.998502 5 Ne s 23187 23188 Vector 2 Occ=2.000000D+00 E=-1.360231D+00 Symmetry=ag 23189 MO Center= -4.1D-17, -2.7D-11, -7.2D-19, r^2= 2.7D-01 23190 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23191 ----- ------------ --------------- ----- ------------ --------------- 23192 2 0.568430 5 Ne s 3 0.517479 5 Ne s 23193 1 -0.259749 5 Ne s 23194 23195 Vector 3 Occ=2.000000D+00 E=-5.196354D-01 Symmetry=b1u 23196 MO Center= -5.6D-35, 4.1D-34, 4.1D-18, r^2= 3.5D-01 23197 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23198 ----- ------------ --------------- ----- ------------ --------------- 23199 6 0.805465 5 Ne pz 9 0.328855 5 Ne pz 23200 23201 Vector 4 Occ=2.000000D+00 E=-5.196331D-01 Symmetry=b3u 23202 MO Center= -1.5D-17, -2.8D-10, -2.2D-17, r^2= 3.5D-01 23203 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23204 ----- ------------ --------------- ----- ------------ --------------- 23205 4 0.805467 5 Ne px 7 0.328852 5 Ne px 23206 23207 Vector 5 Occ=2.000000D+00 E=-5.196308D-01 Symmetry=b2u 23208 MO Center= 6.7D-18, 2.4D-11, -5.0D-18, r^2= 3.5D-01 23209 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23210 ----- ------------ --------------- ----- ------------ --------------- 23211 5 0.805469 5 Ne py 8 0.328850 5 Ne py 23212 23213 Vector 6 Occ=0.000000D+00 E= 7.524200D-01 Symmetry=b1u 23214 MO Center= -1.1D-17, -6.8D-10, 2.6D-16, r^2= 1.1D+00 23215 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23216 ----- ------------ --------------- ----- ------------ --------------- 23217 9 1.076358 5 Ne pz 6 -0.786077 5 Ne pz 23218 23219 Vector 7 Occ=0.000000D+00 E= 7.524273D-01 Symmetry=b3u 23220 MO Center= 2.0D-15, -6.8D-10, 1.9D-17, r^2= 1.1D+00 23221 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23222 ----- ------------ --------------- ----- ------------ --------------- 23223 7 1.076358 5 Ne px 4 -0.786075 5 Ne px 23224 23225 Vector 8 Occ=0.000000D+00 E= 7.524345D-01 Symmetry=b2u 23226 MO Center= -2.4D-21, 1.0D-11, 5.3D-21, r^2= 1.1D+00 23227 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23228 ----- ------------ --------------- ----- ------------ --------------- 23229 8 1.076359 5 Ne py 5 -0.786073 5 Ne py 23230 23231 Vector 9 Occ=0.000000D+00 E= 1.019783D+00 Symmetry=ag 23232 MO Center= -1.9D-15, -1.3D-09, -2.7D-16, r^2= 9.2D-01 23233 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23234 ----- ------------ --------------- ----- ------------ --------------- 23235 3 2.614037 5 Ne s 2 -1.479317 5 Ne s 23236 10 -0.541927 5 Ne dxx 13 -0.541928 5 Ne dyy 23237 15 -0.541926 5 Ne dzz 23238 23239 Vector 10 Occ=0.000000D+00 E= 2.558318D+00 Symmetry=ag 23240 MO Center= 2.5D-19, 8.6D-11, -6.4D-18, r^2= 4.1D-01 23241 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23242 ----- ------------ --------------- ----- ------------ --------------- 23243 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 23244 13 -0.258819 5 Ne dyy 23245 23246 Vector 11 Occ=0.000000D+00 E= 2.558318D+00 Symmetry=b2g 23247 MO Center= 1.1D-17, 1.3D-26, 3.4D-18, r^2= 4.1D-01 23248 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23249 ----- ------------ --------------- ----- ------------ --------------- 23250 12 1.732051 5 Ne dxz 23251 23252 Vector 12 Occ=0.000000D+00 E= 2.558320D+00 Symmetry=b3g 23253 MO Center= 3.6D-20, 6.8D-10, 4.6D-18, r^2= 4.1D-01 23254 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23255 ----- ------------ --------------- ----- ------------ --------------- 23256 14 1.732051 5 Ne dyz 23257 23258 Vector 13 Occ=0.000000D+00 E= 2.558322D+00 Symmetry=b1g 23259 MO Center= -6.7D-18, 9.7D-10, -4.0D-20, r^2= 4.1D-01 23260 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23261 ----- ------------ --------------- ----- ------------ --------------- 23262 11 1.732051 5 Ne dxy 23263 23264 Vector 14 Occ=0.000000D+00 E= 2.558322D+00 Symmetry=ag 23265 MO Center= 2.9D-17, 1.2D-09, 1.1D-17, r^2= 4.1D-01 23266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23267 ----- ------------ --------------- ----- ------------ --------------- 23268 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx 23269 15 -0.258819 5 Ne dzz 23270 23271 Vector 15 Occ=0.000000D+00 E= 4.718133D+00 Symmetry=ag 23272 MO Center= -6.0D-17, 2.5D-12, -2.0D-18, r^2= 5.6D-01 23273 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23274 ----- ------------ --------------- ----- ------------ --------------- 23275 3 2.659833 5 Ne s 10 -1.418059 5 Ne dxx 23276 13 -1.418060 5 Ne dyy 15 -1.418059 5 Ne dzz 23277 1 -0.441107 5 Ne s 2 0.388938 5 Ne s 23278 23279 23280 center of mass 23281 -------------- 23282 x = 0.00000000 y = 0.00000000 z = 0.00000000 23283 23284 moments of inertia (a.u.) 23285 ------------------ 23286 0.000000000000 0.000000000000 0.000000000000 23287 0.000000000000 0.000000000000 0.000000000000 23288 0.000000000000 0.000000000000 0.000000000000 23289 23290 Multipole analysis of the density 23291 --------------------------------- 23292 23293 L x y z total alpha beta nuclear 23294 - - - - ----- ----- ---- ------- 23295 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 23296 23297 1 1 0 0 0.000000 0.000000 0.000000 0.000000 23298 1 0 1 0 0.000000 0.000000 0.000000 0.000000 23299 1 0 0 1 0.000000 0.000000 0.000000 0.000000 23300 23301 2 2 0 0 -3.191755 -1.595878 -1.595878 0.000000 23302 2 1 1 0 0.000000 0.000000 0.000000 0.000000 23303 2 1 0 1 0.000000 0.000000 0.000000 0.000000 23304 2 0 2 0 -3.191749 -1.595875 -1.595875 0.000000 23305 2 0 1 1 0.000000 0.000000 0.000000 0.000000 23306 2 0 0 2 -3.191761 -1.595880 -1.595880 0.000000 23307 23308 NWChem TDDFT Module 23309 ------------------- 23310 23311 23312 General Information 23313 ------------------- 23314 No. of orbitals : 30 23315 Alpha orbitals : 15 23316 Beta orbitals : 15 23317 Alpha frozen cores : 0 23318 Beta frozen cores : 0 23319 Alpha frozen virtuals : 0 23320 Beta frozen virtuals : 0 23321 Spin multiplicity : 1 23322 Number of AO functions : 15 23323 Use of symmetry is : off 23324 Symmetry adaption is : on 23325 Schwarz screening : 0.10D-07 23326 23327 XC Information 23328 -------------- 23329 HCTHP1/4 Method XC Functional 23330 HCTHP1/4 Exchange Functional 1.00 23331 HCTHP1/4 Correlation Functional 1.00 23332 23333 TDDFT Information 23334 ----------------- 23335 Calculation type : Tamm-Dancoff TDDFT 23336 Wavefunction type : Restricted singlets & triplets 23337 No. of electrons : 10 23338 Alpha electrons : 5 23339 Beta electrons : 5 23340 No. of roots : 1 23341 Max subspacesize : 4200 23342 Max iterations : 100 23343 Target root : 1 23344 Target symmetry : none 23345 Symmetry restriction : off 23346 Algorithm : Optimal 23347 Davidson threshold : 0.10D-03 23348 23349 Memory Information 23350 ------------------ 23351 Available GA space size is 26214175 doubles 23352 Available MA space size is 26213013 doubles 23353 Length of a trial vector is 50 23354 Algorithm : Incore multiple tensor contraction 23355 Estimated peak GA usage is 632525 doubles 23356 Estimated peak MA usage is 600 doubles 23357 23358 1 smallest eigenvalue differences (eV) 23359-------------------------------------------------------- 23360 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 23361-------------------------------------------------------- 23362 1 1 5 6 b3g -0.520 0.752 34.614 23363-------------------------------------------------------- 23364 23365 Entering Davidson iterations 23366 Restricted singlet excited states 23367 23368 Iter NTrls NConv DeltaV DeltaE Time 23369 ---- ------ ------ --------- --------- --------- 23370 1 1 0 0.18E-01 0.10+100 0.1 23371 2 2 0 0.12E-01 0.56E-02 0.1 23372 3 3 1 0.65E-05 0.54E-04 0.1 23373 ---- ------ ------ --------- --------- --------- 23374 Convergence criterion met 23375 23376 Ground state ag -128.953824375134 a.u. 23377 23378 ---------------------------------------------------------------------------- 23379 Root 1 singlet b3g 1.272060323 a.u. 34.6145 eV 23380 ---------------------------------------------------------------------------- 23381 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 23382 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 23383 Transition Moments YY 0.00000 YZ -0.00050 ZZ 0.00000 23384 Dipole Oscillator Strength 0.00000 23385 23386 Occ. 3 b1u --- Virt. 8 b2u -0.70651 23387 Occ. 5 b2u --- Virt. 6 b1u 0.70771 23388 23389 Target root = 1 23390 Target symmetry = none 23391 Ground state energy = -128.953824375134 23392 Excitation energy = 1.272060322944 23393 Excited state energy = -127.681764052190 23394 23395 23396 1 smallest eigenvalue differences (eV) 23397-------------------------------------------------------- 23398 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 23399-------------------------------------------------------- 23400 1 1 5 6 b3g -0.520 0.752 34.614 23401-------------------------------------------------------- 23402 23403 Entering Davidson iterations 23404 Restricted triplet excited states 23405 23406 Iter NTrls NConv DeltaV DeltaE Time 23407 ---- ------ ------ --------- --------- --------- 23408 1 1 0 0.25E-01 0.10+100 0.1 23409 2 2 0 0.36E-02 0.25E-01 0.1 23410 3 3 1 0.58E-04 0.31E-05 0.1 23411 ---- ------ ------ --------- --------- --------- 23412 Convergence criterion met 23413 23414 Ground state ag -128.953824375134 a.u. 23415 23416 ---------------------------------------------------------------------------- 23417 Root 1 triplet b3g 1.222886984 a.u. 33.2765 eV 23418 ---------------------------------------------------------------------------- 23419 Transition Moments Spin forbidden 23420 Oscillator Strength Spin forbidden 23421 23422 Occ. 3 b1u --- Virt. 8 b2u -0.70697 23423 Occ. 5 b2u --- Virt. 6 b1u -0.70724 23424 23425 Target root = 1 23426 Target symmetry = none 23427 Ground state energy = -128.953824375134 23428 Excitation energy = 1.222886983901 23429 Excited state energy = -127.730937391233 23430 23431 23432 Task times cpu: 1.9s wall: 2.0s 23433 23434 23435 NWChem Input Module 23436 ------------------- 23437 23438 23439 23440 NWChem DFT Module 23441 ----------------- 23442 23443 23444 23445 23446 Summary of "ao basis" -> "ao basis" (cartesian) 23447 ------------------------------------------------------------------------------ 23448 Tag Description Shells Functions and Types 23449 ---------------- ------------------------------ ------ --------------------- 23450 Ne user specified 6 15 3s2p1d 23451 23452 23453 Symmetry analysis of basis 23454 -------------------------- 23455 23456 ag 6 23457 au 0 23458 b1g 1 23459 b1u 2 23460 b2g 1 23461 b2u 2 23462 b3g 1 23463 b3u 2 23464 23465 Caching 1-el integrals 23466 23467 General Information 23468 ------------------- 23469 SCF calculation type: DFT 23470 Wavefunction type: closed shell. 23471 No. of atoms : 5 23472 No. of electrons : 10 23473 Alpha electrons : 5 23474 Beta electrons : 5 23475 Charge : 0 23476 Spin multiplicity: 1 23477 Use of symmetry is: off; symmetry adaption is: on 23478 Maximum number of iterations: 30 23479 AO basis - number of functions: 15 23480 number of shells: 6 23481 Convergence on energy requested: 1.00D-06 23482 Convergence on density requested: 1.00D-05 23483 Convergence on gradient requested: 5.00D-04 23484 23485 XC Information 23486 -------------- 23487 Slater Exchange Functional 1.000 local 23488 KT1 gradient correction 1.000 non-local 23489 Perdew 1991 LDA Correlation Functional 1.000 local 23490 23491 Grid Information 23492 ---------------- 23493 Grid used for XC integration: medium 23494 Radial quadrature: Mura-Knowles 23495 Angular quadrature: Lebedev. 23496 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 23497 --- ---------- --------- --------- --------- 23498 bq 0.00 0 0.0 0 23499 Ne 0.50 49 3.0 434 23500 Grid pruning is: on 23501 Number of quadrature shells: 49 23502 Spatial weights used: Erf1 23503 23504 Convergence Information 23505 ----------------------- 23506 Convergence aids based upon iterative change in 23507 total energy or number of iterations. 23508 Levelshifting, if invoked, occurs when the 23509 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 23510 DIIS, if invoked, will attempt to extrapolate 23511 using up to (NFOCK): 10 stored Fock matrices. 23512 23513 Damping( 0%) Levelshifting(0.5) DIIS 23514 --------------- ------------------- --------------- 23515 dE on: start ASAP start 23516 dE off: 2 iters 30 iters 30 iters 23517 23518 23519 Screening Tolerance Information 23520 ------------------------------- 23521 Density screening/tol_rho: 1.00D-10 23522 AO Gaussian exp screening on grid/accAOfunc: 14 23523 CD Gaussian exp screening on grid/accCDfunc: 20 23524 XC Gaussian exp screening on grid/accXCfunc: 20 23525 Schwarz screening/accCoul: 1.00D-08 23526 23527 23528 Superposition of Atomic Density Guess 23529 ------------------------------------- 23530 23531 Sum of atomic energies: -128.50462544 23532 23533 Non-variational initial energy 23534 ------------------------------ 23535 23536 Total energy = -128.504625 23537 1-e energy = -182.542959 23538 2-e energy = 54.038334 23539 HOMO = -0.852608 23540 LUMO = 1.078252 23541 23542 23543 Symmetry analysis of molecular orbitals - initial 23544 ------------------------------------------------- 23545 23546 Numbering of irreducible representations: 23547 23548 1 ag 2 au 3 b1g 4 b1u 5 b2g 23549 6 b2u 7 b3g 8 b3u 23550 23551 Orbital symmetries: 23552 23553 1 ag 2 ag 3 b1u 4 b3u 5 b2u 23554 6 b1u 7 b3u 8 b2u 9 ag 10 ag 23555 11 b2g 12 b3g 13 b1g 14 ag 15 ag 23556 23557 Time after variat. SCF: 86.8 23558 Time prior to 1st pass: 86.8 23559 23560 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 23561 Record size in doubles = 12289 No. of grid_pts per rec = 3070 23562 Max. records in memory = 9 Max. recs in file = ********* 23563 23564 23565 Memory utilization after 1st SCF pass: 23566 Heap Space remaining (MW): 13.00 12995161 23567 Stack Space remaining (MW): 13.11 13106992 23568 23569 convergence iter energy DeltaE RMS-Dens Diis-err time 23570 ---------------- ----- ----------------- --------- --------- --------- ------ 23571 d= 0,ls=0.0,diis 1 -129.9280298119 -1.30D+02 7.10D-03 4.04D-02 86.9 23572 d= 0,ls=0.0,diis 2 -129.9291685158 -1.14D-03 2.27D-03 1.63D-03 86.9 23573 d= 0,ls=0.0,diis 3 -129.9291182157 5.03D-05 1.24D-03 2.34D-03 87.0 23574 d= 0,ls=0.0,diis 4 -129.9292886132 -1.70D-04 5.85D-06 5.71D-08 87.1 23575 d= 0,ls=0.0,diis 5 -129.9292886172 -4.01D-09 2.48D-08 1.00D-12 87.1 23576 23577 23578 Total DFT energy = -129.929288617169 23579 One electron energy = -182.473205699250 23580 Coulomb energy = 66.028537767135 23581 Exchange-Corr. energy = -13.484620685053 23582 Nuclear repulsion energy = 0.000000000000 23583 23584 Numeric. integr. density = 9.999999367048 23585 23586 Total iterative time = 0.3s 23587 23588 23589 23590 Occupations of the irreducible representations 23591 ---------------------------------------------- 23592 23593 irrep alpha beta 23594 -------- -------- -------- 23595 ag 2.0 2.0 23596 au 0.0 0.0 23597 b1g 0.0 0.0 23598 b1u 1.0 1.0 23599 b2g 0.0 0.0 23600 b2u 1.0 1.0 23601 b3g 0.0 0.0 23602 b3u 1.0 1.0 23603 23604 23605 DFT Final Molecular Orbital Analysis 23606 ------------------------------------ 23607 23608 Vector 1 Occ=2.000000D+00 E=-3.083016D+01 Symmetry=ag 23609 MO Center= -2.8D-20, -2.2D-12, 9.0D-20, r^2= 9.4D-03 23610 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23611 ----- ------------ --------------- ----- ------------ --------------- 23612 1 1.001432 5 Ne s 23613 23614 Vector 2 Occ=2.000000D+00 E=-1.350749D+00 Symmetry=ag 23615 MO Center= -3.4D-17, 1.0D-09, 6.3D-17, r^2= 2.7D-01 23616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23617 ----- ------------ --------------- ----- ------------ --------------- 23618 2 0.580224 5 Ne s 3 0.521703 5 Ne s 23619 1 -0.259299 5 Ne s 23620 23621 Vector 3 Occ=2.000000D+00 E=-4.803214D-01 Symmetry=b1u 23622 MO Center= 4.1D-18, -5.2D-10, 5.7D-18, r^2= 3.5D-01 23623 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23624 ----- ------------ --------------- ----- ------------ --------------- 23625 6 0.803371 5 Ne pz 9 0.331717 5 Ne pz 23626 23627 Vector 4 Occ=2.000000D+00 E=-4.803192D-01 Symmetry=b3u 23628 MO Center= 3.7D-17, -8.9D-29, 9.6D-28, r^2= 3.5D-01 23629 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23630 ----- ------------ --------------- ----- ------------ --------------- 23631 4 0.803373 5 Ne px 7 0.331715 5 Ne px 23632 23633 Vector 5 Occ=2.000000D+00 E=-4.803170D-01 Symmetry=b2u 23634 MO Center= -5.2D-26, -1.2D-09, 1.8D-21, r^2= 3.5D-01 23635 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23636 ----- ------------ --------------- ----- ------------ --------------- 23637 5 0.803375 5 Ne py 8 0.331712 5 Ne py 23638 23639 Vector 6 Occ=0.000000D+00 E= 7.814333D-01 Symmetry=b1u 23640 MO Center= -1.2D-17, -1.9D-10, -7.4D-16, r^2= 1.1D+00 23641 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23642 ----- ------------ --------------- ----- ------------ --------------- 23643 9 1.075479 5 Ne pz 6 -0.788217 5 Ne pz 23644 23645 Vector 7 Occ=0.000000D+00 E= 7.814405D-01 Symmetry=b3u 23646 MO Center= 3.6D-15, -1.9D-10, -8.3D-18, r^2= 1.1D+00 23647 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23648 ----- ------------ --------------- ----- ------------ --------------- 23649 7 1.075480 5 Ne px 4 -0.788215 5 Ne px 23650 23651 Vector 8 Occ=0.000000D+00 E= 7.814477D-01 Symmetry=b2u 23652 MO Center= 3.1D-23, 1.8D-10, -2.2D-23, r^2= 1.1D+00 23653 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23654 ----- ------------ --------------- ----- ------------ --------------- 23655 8 1.075480 5 Ne py 5 -0.788213 5 Ne py 23656 23657 Vector 9 Occ=0.000000D+00 E= 1.038530D+00 Symmetry=ag 23658 MO Center= -3.6D-15, 1.1D-24, 6.3D-16, r^2= 9.2D-01 23659 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23660 ----- ------------ --------------- ----- ------------ --------------- 23661 3 2.612104 5 Ne s 2 -1.476606 5 Ne s 23662 10 -0.539225 5 Ne dxx 13 -0.539227 5 Ne dyy 23663 15 -0.539224 5 Ne dzz 23664 23665 Vector 10 Occ=0.000000D+00 E= 2.606015D+00 Symmetry=ag 23666 MO Center= 1.8D-17, 4.0D-26, 1.2D-17, r^2= 4.1D-01 23667 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23668 ----- ------------ --------------- ----- ------------ --------------- 23669 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 23670 13 -0.258818 5 Ne dyy 23671 23672 Vector 11 Occ=0.000000D+00 E= 2.606015D+00 Symmetry=b2g 23673 MO Center= 7.5D-18, 7.0D-37, 8.3D-18, r^2= 4.1D-01 23674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23675 ----- ------------ --------------- ----- ------------ --------------- 23676 12 1.732051 5 Ne dxz 23677 23678 Vector 12 Occ=0.000000D+00 E= 2.606017D+00 Symmetry=b3g 23679 MO Center= 3.1D-28, 7.1D-10, 1.7D-19, r^2= 4.1D-01 23680 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23681 ----- ------------ --------------- ----- ------------ --------------- 23682 14 1.732051 5 Ne dyz 23683 23684 Vector 13 Occ=0.000000D+00 E= 2.606019D+00 Symmetry=b1g 23685 MO Center= 1.0D-19, 1.9D-10, 2.2D-28, r^2= 4.1D-01 23686 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23687 ----- ------------ --------------- ----- ------------ --------------- 23688 11 1.732051 5 Ne dxy 23689 23690 Vector 14 Occ=0.000000D+00 E= 2.606019D+00 Symmetry=ag 23691 MO Center= 2.6D-17, -2.4D-26, 4.3D-18, r^2= 4.1D-01 23692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23693 ----- ------------ --------------- ----- ------------ --------------- 23694 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx 23695 15 -0.258820 5 Ne dzz 23696 23697 Vector 15 Occ=0.000000D+00 E= 4.722782D+00 Symmetry=ag 23698 MO Center= -7.6D-17, 3.0D-25, 1.9D-17, r^2= 5.6D-01 23699 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 23700 ----- ------------ --------------- ----- ------------ --------------- 23701 3 2.660870 5 Ne s 10 -1.419075 5 Ne dxx 23702 13 -1.419076 5 Ne dyy 15 -1.419075 5 Ne dzz 23703 1 -0.434714 5 Ne s 2 0.381831 5 Ne s 23704 23705 23706 center of mass 23707 -------------- 23708 x = 0.00000000 y = 0.00000000 z = 0.00000000 23709 23710 moments of inertia (a.u.) 23711 ------------------ 23712 0.000000000000 0.000000000000 0.000000000000 23713 0.000000000000 0.000000000000 0.000000000000 23714 0.000000000000 0.000000000000 0.000000000000 23715 23716 Multipole analysis of the density 23717 --------------------------------- 23718 23719 L x y z total alpha beta nuclear 23720 - - - - ----- ----- ---- ------- 23721 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 23722 23723 1 1 0 0 0.000000 0.000000 0.000000 0.000000 23724 1 0 1 0 0.000000 0.000000 0.000000 0.000000 23725 1 0 0 1 0.000000 0.000000 0.000000 0.000000 23726 23727 2 2 0 0 -3.199259 -1.599629 -1.599629 0.000000 23728 2 1 1 0 0.000000 0.000000 0.000000 0.000000 23729 2 1 0 1 0.000000 0.000000 0.000000 0.000000 23730 2 0 2 0 -3.199253 -1.599626 -1.599626 0.000000 23731 2 0 1 1 0.000000 0.000000 0.000000 0.000000 23732 2 0 0 2 -3.199265 -1.599632 -1.599632 0.000000 23733 23734 NWChem TDDFT Module 23735 ------------------- 23736 23737 23738 General Information 23739 ------------------- 23740 No. of orbitals : 30 23741 Alpha orbitals : 15 23742 Beta orbitals : 15 23743 Alpha frozen cores : 0 23744 Beta frozen cores : 0 23745 Alpha frozen virtuals : 0 23746 Beta frozen virtuals : 0 23747 Spin multiplicity : 1 23748 Number of AO functions : 15 23749 Use of symmetry is : off 23750 Symmetry adaption is : on 23751 Schwarz screening : 0.10D-07 23752 23753 XC Information 23754 -------------- 23755 Slater Exchange Functional 1.00 local 23756 KT1 gradient correction 1.00 non-local 23757 Perdew 1991 LDA Correlation Functional 1.00 local 23758 23759 TDDFT Information 23760 ----------------- 23761 Calculation type : Tamm-Dancoff TDDFT 23762 Wavefunction type : Restricted singlets & triplets 23763 No. of electrons : 10 23764 Alpha electrons : 5 23765 Beta electrons : 5 23766 No. of roots : 1 23767 Max subspacesize : 4200 23768 Max iterations : 100 23769 Target root : 1 23770 Target symmetry : none 23771 Symmetry restriction : off 23772 Algorithm : Optimal 23773 Davidson threshold : 0.10D-03 23774 23775 Memory Information 23776 ------------------ 23777 Available GA space size is 26214175 doubles 23778 Available MA space size is 26213013 doubles 23779 Length of a trial vector is 50 23780 Algorithm : Incore multiple tensor contraction 23781 Estimated peak GA usage is 632525 doubles 23782 Estimated peak MA usage is 600 doubles 23783 23784 1 smallest eigenvalue differences (eV) 23785-------------------------------------------------------- 23786 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 23787-------------------------------------------------------- 23788 1 1 5 6 b3g -0.480 0.781 34.334 23789-------------------------------------------------------- 23790 23791 Entering Davidson iterations 23792 Restricted singlet excited states 23793 23794 Iter NTrls NConv DeltaV DeltaE Time 23795 ---- ------ ------ --------- --------- --------- 23796 1 1 0 0.12E-01 0.10+100 0.1 23797 2 2 0 0.74E-02 0.60E-02 0.1 23798 3 3 1 0.25E-04 0.20E-04 0.1 23799 ---- ------ ------ --------- --------- --------- 23800 Convergence criterion met 23801 23802 Ground state ag -129.929288617169 a.u. 23803 23804 ---------------------------------------------------------------------------- 23805 Root 1 singlet b3g 1.249784210 a.u. 34.0084 eV 23806 ---------------------------------------------------------------------------- 23807 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 23808 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 23809 Transition Moments YY 0.00000 YZ 0.60169 ZZ 0.00000 23810 Dipole Oscillator Strength 0.00000 23811 23812 Occ. 3 b1u --- Virt. 8 b2u -0.70654 23813 Occ. 5 b2u --- Virt. 6 b1u -0.70765 23814 23815 Target root = 1 23816 Target symmetry = none 23817 Ground state energy = -129.929288617169 23818 Excitation energy = 1.249784209669 23819 Excited state energy = -128.679504407500 23820 23821 23822 1 smallest eigenvalue differences (eV) 23823-------------------------------------------------------- 23824 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 23825-------------------------------------------------------- 23826 1 1 5 6 b3g -0.480 0.781 34.334 23827-------------------------------------------------------- 23828 23829 Entering Davidson iterations 23830 Restricted triplet excited states 23831 23832 Iter NTrls NConv DeltaV DeltaE Time 23833 ---- ------ ------ --------- --------- --------- 23834 1 1 0 0.35E-01 0.10+100 0.1 23835 2 2 0 0.84E-02 0.33E-01 0.1 23836 3 3 1 0.92E-04 0.22E-04 0.1 23837 ---- ------ ------ --------- --------- --------- 23838 Convergence criterion met 23839 23840 Ground state ag -129.929288617169 a.u. 23841 23842 ---------------------------------------------------------------------------- 23843 Root 1 triplet b3g 1.195582496 a.u. 32.5335 eV 23844 ---------------------------------------------------------------------------- 23845 Transition Moments Spin forbidden 23846 Oscillator Strength Spin forbidden 23847 23848 Occ. 3 b1u --- Virt. 8 b2u -0.70699 23849 Occ. 5 b2u --- Virt. 6 b1u -0.70720 23850 23851 Target root = 1 23852 Target symmetry = none 23853 Ground state energy = -129.929288617169 23854 Excitation energy = 1.195582496154 23855 Excited state energy = -128.733706121014 23856 23857 23858 Task times cpu: 0.9s wall: 0.9s 23859 23860 23861 NWChem Input Module 23862 ------------------- 23863 23864 23865 23866 NWChem DFT Module 23867 ----------------- 23868 23869 23870 23871 23872 Summary of "ao basis" -> "ao basis" (cartesian) 23873 ------------------------------------------------------------------------------ 23874 Tag Description Shells Functions and Types 23875 ---------------- ------------------------------ ------ --------------------- 23876 Ne user specified 6 15 3s2p1d 23877 23878 23879 Symmetry analysis of basis 23880 -------------------------- 23881 23882 ag 6 23883 au 0 23884 b1g 1 23885 b1u 2 23886 b2g 1 23887 b2u 2 23888 b3g 1 23889 b3u 2 23890 23891 Caching 1-el integrals 23892 23893 General Information 23894 ------------------- 23895 SCF calculation type: DFT 23896 Wavefunction type: closed shell. 23897 No. of atoms : 5 23898 No. of electrons : 10 23899 Alpha electrons : 5 23900 Beta electrons : 5 23901 Charge : 0 23902 Spin multiplicity: 1 23903 Use of symmetry is: off; symmetry adaption is: on 23904 Maximum number of iterations: 30 23905 AO basis - number of functions: 15 23906 number of shells: 6 23907 Convergence on energy requested: 1.00D-06 23908 Convergence on density requested: 1.00D-05 23909 Convergence on gradient requested: 5.00D-04 23910 23911 XC Information 23912 -------------- 23913 KT2 Method XC Functional 23914 Slater Exchange Functional 1.072 local 23915 KT1 gradient correction 1.000 non-local 23916 Perdew 1991 LDA Correlation Functional 0.577 local 23917 23918 Grid Information 23919 ---------------- 23920 Grid used for XC integration: medium 23921 Radial quadrature: Mura-Knowles 23922 Angular quadrature: Lebedev. 23923 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 23924 --- ---------- --------- --------- --------- 23925 bq 0.00 0 0.0 0 23926 Ne 0.50 49 3.0 434 23927 Grid pruning is: on 23928 Number of quadrature shells: 49 23929 Spatial weights used: Erf1 23930 23931 Convergence Information 23932 ----------------------- 23933 Convergence aids based upon iterative change in 23934 total energy or number of iterations. 23935 Levelshifting, if invoked, occurs when the 23936 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 23937 DIIS, if invoked, will attempt to extrapolate 23938 using up to (NFOCK): 10 stored Fock matrices. 23939 23940 Damping( 0%) Levelshifting(0.5) DIIS 23941 --------------- ------------------- --------------- 23942 dE on: start ASAP start 23943 dE off: 2 iters 30 iters 30 iters 23944 23945 23946 Screening Tolerance Information 23947 ------------------------------- 23948 Density screening/tol_rho: 1.00D-10 23949 AO Gaussian exp screening on grid/accAOfunc: 14 23950 CD Gaussian exp screening on grid/accCDfunc: 20 23951 XC Gaussian exp screening on grid/accXCfunc: 20 23952 Schwarz screening/accCoul: 1.00D-08 23953 23954 23955 Superposition of Atomic Density Guess 23956 ------------------------------------- 23957 23958 Sum of atomic energies: -128.50462544 23959 23960 Non-variational initial energy 23961 ------------------------------ 23962 23963 Total energy = -128.504625 23964 1-e energy = -182.542959 23965 2-e energy = 54.038334 23966 HOMO = -0.852608 23967 LUMO = 1.078252 23968 23969 23970 Symmetry analysis of molecular orbitals - initial 23971 ------------------------------------------------- 23972 23973 Numbering of irreducible representations: 23974 23975 1 ag 2 au 3 b1g 4 b1u 5 b2g 23976 6 b2u 7 b3g 8 b3u 23977 23978 Orbital symmetries: 23979 23980 1 ag 2 ag 3 b1u 4 b3u 5 b2u 23981 6 b1u 7 b3u 8 b2u 9 ag 10 ag 23982 11 b2g 12 b3g 13 b1g 14 ag 15 ag 23983 23984 Time after variat. SCF: 87.7 23985 Time prior to 1st pass: 87.7 23986 23987 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 23988 Record size in doubles = 12289 No. of grid_pts per rec = 3070 23989 Max. records in memory = 9 Max. recs in file = ********* 23990 23991 23992 Memory utilization after 1st SCF pass: 23993 Heap Space remaining (MW): 13.00 12995161 23994 Stack Space remaining (MW): 13.11 13106992 23995 23996 convergence iter energy DeltaE RMS-Dens Diis-err time 23997 ---------------- ----- ----------------- --------- --------- --------- ------ 23998 d= 0,ls=0.0,diis 1 -130.4042203468 -1.30D+02 7.70D-03 9.69D-02 87.7 23999 d= 0,ls=0.0,diis 2 -130.4054562406 -1.24D-03 5.08D-03 1.31D-02 87.8 24000 d= 0,ls=0.0,diis 3 -130.4058844643 -4.28D-04 2.15D-03 7.11D-03 87.9 24001 d= 0,ls=0.0,diis 4 -130.4064048160 -5.20D-04 9.83D-06 1.61D-07 87.9 24002 d= 0,ls=0.0,diis 5 -130.4064048273 -1.13D-08 1.41D-08 2.68D-13 88.0 24003 24004 24005 Total DFT energy = -130.406404827295 24006 One electron energy = -182.765839288630 24007 Coulomb energy = 66.368722561300 24008 Exchange-Corr. energy = -14.009288099965 24009 Nuclear repulsion energy = 0.000000000000 24010 24011 Numeric. integr. density = 9.999999396652 24012 24013 Total iterative time = 0.3s 24014 24015 24016 24017 Occupations of the irreducible representations 24018 ---------------------------------------------- 24019 24020 irrep alpha beta 24021 -------- -------- -------- 24022 ag 2.0 2.0 24023 au 0.0 0.0 24024 b1g 0.0 0.0 24025 b1u 1.0 1.0 24026 b2g 0.0 0.0 24027 b2u 1.0 1.0 24028 b3g 0.0 0.0 24029 b3u 1.0 1.0 24030 24031 24032 DFT Final Molecular Orbital Analysis 24033 ------------------------------------ 24034 24035 Vector 1 Occ=2.000000D+00 E=-3.097601D+01 Symmetry=ag 24036 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.4D-03 24037 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24038 ----- ------------ --------------- ----- ------------ --------------- 24039 1 1.002020 5 Ne s 24040 24041 Vector 2 Occ=2.000000D+00 E=-1.364861D+00 Symmetry=ag 24042 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 24043 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24044 ----- ------------ --------------- ----- ------------ --------------- 24045 2 0.585881 5 Ne s 3 0.517593 5 Ne s 24046 1 -0.259271 5 Ne s 24047 24048 Vector 3 Occ=2.000000D+00 E=-4.904679D-01 Symmetry=b1u 24049 MO Center= 1.1D-17, -6.6D-10, 5.7D-17, r^2= 3.5D-01 24050 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24051 ----- ------------ --------------- ----- ------------ --------------- 24052 6 0.809181 5 Ne pz 9 0.323751 5 Ne pz 24053 24054 Vector 4 Occ=2.000000D+00 E=-4.904658D-01 Symmetry=b3u 24055 MO Center= 1.1D-18, -6.6D-10, -7.8D-19, r^2= 3.5D-01 24056 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24057 ----- ------------ --------------- ----- ------------ --------------- 24058 4 0.809183 5 Ne px 7 0.323748 5 Ne px 24059 24060 Vector 5 Occ=2.000000D+00 E=-4.904636D-01 Symmetry=b2u 24061 MO Center= -2.6D-20, 1.1D-27, 3.8D-21, r^2= 3.5D-01 24062 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24063 ----- ------------ --------------- ----- ------------ --------------- 24064 5 0.809184 5 Ne py 8 0.323746 5 Ne py 24065 24066 Vector 6 Occ=0.000000D+00 E= 7.803290D-01 Symmetry=b1u 24067 MO Center= -2.3D-17, -3.3D-10, -9.1D-16, r^2= 1.1D+00 24068 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24069 ----- ------------ --------------- ----- ------------ --------------- 24070 9 1.077904 5 Ne pz 6 -0.782251 5 Ne pz 24071 24072 Vector 7 Occ=0.000000D+00 E= 7.803362D-01 Symmetry=b3u 24073 MO Center= -5.9D-16, -3.3D-10, 7.6D-18, r^2= 1.1D+00 24074 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24075 ----- ------------ --------------- ----- ------------ --------------- 24076 7 1.077904 5 Ne px 4 -0.782249 5 Ne px 24077 24078 Vector 8 Occ=0.000000D+00 E= 7.803434D-01 Symmetry=b2u 24079 MO Center= -3.8D-21, -4.4D-27, 9.9D-22, r^2= 1.1D+00 24080 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24081 ----- ------------ --------------- ----- ------------ --------------- 24082 8 1.077905 5 Ne py 5 -0.782248 5 Ne py 24083 24084 Vector 9 Occ=0.000000D+00 E= 1.039269D+00 Symmetry=ag 24085 MO Center= 5.7D-16, -1.8D-40, 8.3D-16, r^2= 9.2D-01 24086 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24087 ----- ------------ --------------- ----- ------------ --------------- 24088 3 2.608090 5 Ne s 2 -1.475460 5 Ne s 24089 10 -0.536161 5 Ne dxx 13 -0.536162 5 Ne dyy 24090 15 -0.536160 5 Ne dzz 24091 24092 Vector 10 Occ=0.000000D+00 E= 2.602558D+00 Symmetry=ag 24093 MO Center= -1.2D-17, -2.1D-26, -1.3D-17, r^2= 4.1D-01 24094 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24095 ----- ------------ --------------- ----- ------------ --------------- 24096 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx 24097 13 -0.258818 5 Ne dyy 24098 24099 Vector 11 Occ=0.000000D+00 E= 2.602559D+00 Symmetry=b2g 24100 MO Center= 1.1D-17, -3.5D-38, -6.8D-18, r^2= 4.1D-01 24101 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24102 ----- ------------ --------------- ----- ------------ --------------- 24103 12 1.732051 5 Ne dxz 24104 24105 Vector 12 Occ=0.000000D+00 E= 2.602561D+00 Symmetry=b3g 24106 MO Center= -4.8D-28, 9.9D-10, 2.1D-19, r^2= 4.1D-01 24107 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24108 ----- ------------ --------------- ----- ------------ --------------- 24109 14 1.732051 5 Ne dyz 24110 24111 Vector 13 Occ=0.000000D+00 E= 2.602562D+00 Symmetry=b1g 24112 MO Center= 2.3D-19, 9.9D-10, 5.5D-28, r^2= 4.1D-01 24113 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24114 ----- ------------ --------------- ----- ------------ --------------- 24115 11 1.732051 5 Ne dxy 24116 24117 Vector 14 Occ=0.000000D+00 E= 2.602563D+00 Symmetry=ag 24118 MO Center= 8.9D-18, -7.6D-25, 9.4D-18, r^2= 4.1D-01 24119 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24120 ----- ------------ --------------- ----- ------------ --------------- 24121 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx 24122 15 -0.258820 5 Ne dzz 24123 24124 Vector 15 Occ=0.000000D+00 E= 4.708271D+00 Symmetry=ag 24125 MO Center= 2.3D-17, 1.5D-33, 2.2D-17, r^2= 5.6D-01 24126 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24127 ----- ------------ --------------- ----- ------------ --------------- 24128 3 2.665595 5 Ne s 10 -1.420228 5 Ne dxx 24129 13 -1.420229 5 Ne dyy 15 -1.420228 5 Ne dzz 24130 1 -0.433378 5 Ne s 2 0.377599 5 Ne s 24131 24132 24133 center of mass 24134 -------------- 24135 x = 0.00000000 y = 0.00000000 z = 0.00000000 24136 24137 moments of inertia (a.u.) 24138 ------------------ 24139 0.000000000000 0.000000000000 0.000000000000 24140 0.000000000000 0.000000000000 0.000000000000 24141 0.000000000000 0.000000000000 0.000000000000 24142 24143 Multipole analysis of the density 24144 --------------------------------- 24145 24146 L x y z total alpha beta nuclear 24147 - - - - ----- ----- ---- ------- 24148 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 24149 24150 1 1 0 0 0.000000 0.000000 0.000000 0.000000 24151 1 0 1 0 0.000000 0.000000 0.000000 0.000000 24152 1 0 0 1 0.000000 0.000000 0.000000 0.000000 24153 24154 2 2 0 0 -3.150828 -1.575414 -1.575414 0.000000 24155 2 1 1 0 0.000000 0.000000 0.000000 0.000000 24156 2 1 0 1 0.000000 0.000000 0.000000 0.000000 24157 2 0 2 0 -3.150822 -1.575411 -1.575411 0.000000 24158 2 0 1 1 0.000000 0.000000 0.000000 0.000000 24159 2 0 0 2 -3.150834 -1.575417 -1.575417 0.000000 24160 24161 NWChem TDDFT Module 24162 ------------------- 24163 24164 24165 General Information 24166 ------------------- 24167 No. of orbitals : 30 24168 Alpha orbitals : 15 24169 Beta orbitals : 15 24170 Alpha frozen cores : 0 24171 Beta frozen cores : 0 24172 Alpha frozen virtuals : 0 24173 Beta frozen virtuals : 0 24174 Spin multiplicity : 1 24175 Number of AO functions : 15 24176 Use of symmetry is : off 24177 Symmetry adaption is : on 24178 Schwarz screening : 0.10D-07 24179 24180 XC Information 24181 -------------- 24182 KT2 Method XC Functional 24183 Slater Exchange Functional 1.07 local 24184 KT1 gradient correction 1.00 non-local 24185 Perdew 1991 LDA Correlation Functional 0.58 local 24186 24187 TDDFT Information 24188 ----------------- 24189 Calculation type : Tamm-Dancoff TDDFT 24190 Wavefunction type : Restricted singlets & triplets 24191 No. of electrons : 10 24192 Alpha electrons : 5 24193 Beta electrons : 5 24194 No. of roots : 1 24195 Max subspacesize : 4200 24196 Max iterations : 100 24197 Target root : 1 24198 Target symmetry : none 24199 Symmetry restriction : off 24200 Algorithm : Optimal 24201 Davidson threshold : 0.10D-03 24202 24203 Memory Information 24204 ------------------ 24205 Available GA space size is 26214175 doubles 24206 Available MA space size is 26213013 doubles 24207 Length of a trial vector is 50 24208 Algorithm : Incore multiple tensor contraction 24209 Estimated peak GA usage is 632525 doubles 24210 Estimated peak MA usage is 600 doubles 24211 24212 1 smallest eigenvalue differences (eV) 24213-------------------------------------------------------- 24214 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 24215-------------------------------------------------------- 24216 1 1 5 6 b3g -0.490 0.780 34.580 24217-------------------------------------------------------- 24218 24219 Entering Davidson iterations 24220 Restricted singlet excited states 24221 24222 Iter NTrls NConv DeltaV DeltaE Time 24223 ---- ------ ------ --------- --------- --------- 24224 1 1 0 0.13E-01 0.10+100 0.1 24225 2 2 0 0.72E-02 0.71E-02 0.1 24226 3 3 1 0.25E-04 0.18E-04 0.1 24227 ---- ------ ------ --------- --------- --------- 24228 Convergence criterion met 24229 24230 Ground state ag -130.406404827295 a.u. 24231 24232 ---------------------------------------------------------------------------- 24233 Root 1 singlet b3g 1.256571904 a.u. 34.1931 eV 24234 ---------------------------------------------------------------------------- 24235 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 24236 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 24237 Transition Moments YY 0.00000 YZ 0.59334 ZZ 0.00000 24238 Dipole Oscillator Strength 0.00000 24239 24240 Occ. 3 b1u --- Virt. 8 b2u -0.70663 24241 Occ. 5 b2u --- Virt. 6 b1u -0.70756 24242 24243 Target root = 1 24244 Target symmetry = none 24245 Ground state energy = -130.406404827295 24246 Excitation energy = 1.256571904106 24247 Excited state energy = -129.149832923189 24248 24249 24250 1 smallest eigenvalue differences (eV) 24251-------------------------------------------------------- 24252 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 24253-------------------------------------------------------- 24254 1 1 5 6 b3g -0.490 0.780 34.580 24255-------------------------------------------------------- 24256 24257 Entering Davidson iterations 24258 Restricted triplet excited states 24259 24260 Iter NTrls NConv DeltaV DeltaE Time 24261 ---- ------ ------ --------- --------- --------- 24262 1 1 0 0.38E-01 0.10+100 0.1 24263 2 2 0 0.85E-02 0.36E-01 0.1 24264 3 3 0 0.11E-03 0.22E-04 0.1 24265 4 4 1 0.11E-10 0.36E-09 0.1 24266 ---- ------ ------ --------- --------- --------- 24267 Convergence criterion met 24268 24269 Ground state ag -130.406404827295 a.u. 24270 24271 ---------------------------------------------------------------------------- 24272 Root 1 triplet b3g 1.198000728 a.u. 32.5993 eV 24273 ---------------------------------------------------------------------------- 24274 Transition Moments Spin forbidden 24275 Oscillator Strength Spin forbidden 24276 24277 Occ. 3 b1u --- Virt. 8 b2u -0.70700 24278 Occ. 5 b2u --- Virt. 6 b1u -0.70719 24279 24280 Target root = 1 24281 Target symmetry = none 24282 Ground state energy = -130.406404827295 24283 Excitation energy = 1.198000727830 24284 Excited state energy = -129.208404099465 24285 24286 24287 Task times cpu: 0.9s wall: 0.9s 24288 24289 24290 NWChem Input Module 24291 ------------------- 24292 24293 24294 unset: warning: int:cando_txs is not in the database 24295 24296 NWChem DFT Module 24297 ----------------- 24298 24299 24300 24301 24302 Summary of "ao basis" -> "ao basis" (cartesian) 24303 ------------------------------------------------------------------------------ 24304 Tag Description Shells Functions and Types 24305 ---------------- ------------------------------ ------ --------------------- 24306 Ne user specified 6 15 3s2p1d 24307 24308 24309 Symmetry analysis of basis 24310 -------------------------- 24311 24312 ag 6 24313 au 0 24314 b1g 1 24315 b1u 2 24316 b2g 1 24317 b2u 2 24318 b3g 1 24319 b3u 2 24320 24321 Caching 1-el integrals 24322 24323 General Information 24324 ------------------- 24325 SCF calculation type: DFT 24326 Wavefunction type: closed shell. 24327 No. of atoms : 5 24328 No. of electrons : 10 24329 Alpha electrons : 5 24330 Beta electrons : 5 24331 Charge : 0 24332 Spin multiplicity: 1 24333 Use of symmetry is: off; symmetry adaption is: on 24334 Maximum number of iterations: 30 24335 AO basis - number of functions: 15 24336 number of shells: 6 24337 Convergence on energy requested: 1.00D-06 24338 Convergence on density requested: 1.00D-05 24339 Convergence on gradient requested: 5.00D-04 24340 24341 XC Information 24342 -------------- 24343 S12g Method XC Functional 24344 Slater Exchange Functional 1.038 local 24345 S12g(GGA-part) Exchange Functional 1.000 non-local 24346 Perdew 1991 LDA Correlation Functional 1.000 local 24347 PerdewBurkeErnz. Correlation Functional 1.000 non-local 24348 24349 Grid Information 24350 ---------------- 24351 Grid used for XC integration: medium 24352 Radial quadrature: Mura-Knowles 24353 Angular quadrature: Lebedev. 24354 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 24355 --- ---------- --------- --------- --------- 24356 bq 0.00 0 0.0 0 24357 Ne 0.50 49 3.0 434 24358 Grid pruning is: on 24359 Number of quadrature shells: 49 24360 Spatial weights used: Erf1 24361 24362 Convergence Information 24363 ----------------------- 24364 Convergence aids based upon iterative change in 24365 total energy or number of iterations. 24366 Levelshifting, if invoked, occurs when the 24367 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 24368 DIIS, if invoked, will attempt to extrapolate 24369 using up to (NFOCK): 10 stored Fock matrices. 24370 24371 Damping( 0%) Levelshifting(0.5) DIIS 24372 --------------- ------------------- --------------- 24373 dE on: start ASAP start 24374 dE off: 2 iters 30 iters 30 iters 24375 24376 24377 Screening Tolerance Information 24378 ------------------------------- 24379 Density screening/tol_rho: 1.00D-10 24380 AO Gaussian exp screening on grid/accAOfunc: 14 24381 CD Gaussian exp screening on grid/accCDfunc: 20 24382 XC Gaussian exp screening on grid/accXCfunc: 20 24383 Schwarz screening/accCoul: 1.00D-08 24384 24385 24386 Superposition of Atomic Density Guess 24387 ------------------------------------- 24388 24389 Sum of atomic energies: -128.50462544 24390 24391 Non-variational initial energy 24392 ------------------------------ 24393 24394 Total energy = -128.504625 24395 1-e energy = -182.542959 24396 2-e energy = 54.038334 24397 HOMO = -0.852608 24398 LUMO = 1.078252 24399 24400 24401 Symmetry analysis of molecular orbitals - initial 24402 ------------------------------------------------- 24403 24404 Numbering of irreducible representations: 24405 24406 1 ag 2 au 3 b1g 4 b1u 5 b2g 24407 6 b2u 7 b3g 8 b3u 24408 24409 Orbital symmetries: 24410 24411 1 ag 2 ag 3 b1u 4 b3u 5 b2u 24412 6 b1u 7 b3u 8 b2u 9 ag 10 ag 24413 11 b2g 12 b3g 13 b1g 14 ag 15 ag 24414 24415 Time after variat. SCF: 88.6 24416 Time prior to 1st pass: 88.6 24417 24418 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 24419 Record size in doubles = 12289 No. of grid_pts per rec = 3070 24420 Max. records in memory = 9 Max. recs in file = ********* 24421 24422 24423 Memory utilization after 1st SCF pass: 24424 Heap Space remaining (MW): 13.00 12995161 24425 Stack Space remaining (MW): 13.11 13106992 24426 24427 convergence iter energy DeltaE RMS-Dens Diis-err time 24428 ---------------- ----- ----------------- --------- --------- --------- ------ 24429 d= 0,ls=0.0,diis 1 -128.9115511657 -1.29D+02 5.69D-03 4.97D-02 88.7 24430 d= 0,ls=0.0,diis 2 -128.9117401955 -1.89D-04 4.32D-03 9.64D-03 88.8 24431 d= 0,ls=0.0,diis 3 -128.9120375661 -2.97D-04 1.87D-03 5.42D-03 88.8 24432 d= 0,ls=0.0,diis 4 -128.9124330859 -3.96D-04 7.51D-06 9.19D-08 88.9 24433 d= 0,ls=0.0,diis 5 -128.9124330925 -6.56D-09 1.30D-08 2.28D-13 89.0 24434 24435 24436 Total DFT energy = -128.912433092482 24437 One electron energy = -182.377051538901 24438 Coulomb energy = 65.909070800690 24439 Exchange-Corr. energy = -12.444452354270 24440 Nuclear repulsion energy = 0.000000000000 24441 24442 Numeric. integr. density = 9.999999363597 24443 24444 Total iterative time = 0.4s 24445 24446 24447 24448 Occupations of the irreducible representations 24449 ---------------------------------------------- 24450 24451 irrep alpha beta 24452 -------- -------- -------- 24453 ag 2.0 2.0 24454 au 0.0 0.0 24455 b1g 0.0 0.0 24456 b1u 1.0 1.0 24457 b2g 0.0 0.0 24458 b2u 1.0 1.0 24459 b3g 0.0 0.0 24460 b3u 1.0 1.0 24461 24462 24463 DFT Final Molecular Orbital Analysis 24464 ------------------------------------ 24465 24466 Vector 1 Occ=2.000000D+00 E=-3.048482D+01 Symmetry=ag 24467 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 24468 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24469 ----- ------------ --------------- ----- ------------ --------------- 24470 1 0.999492 5 Ne s 24471 24472 Vector 2 Occ=2.000000D+00 E=-1.340841D+00 Symmetry=ag 24473 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 24474 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24475 ----- ------------ --------------- ----- ------------ --------------- 24476 2 0.574959 5 Ne s 3 0.512333 5 Ne s 24477 1 -0.259387 5 Ne s 24478 24479 Vector 3 Occ=2.000000D+00 E=-4.838370D-01 Symmetry=b1u 24480 MO Center= -1.4D-17, -6.4D-10, -2.6D-17, r^2= 3.6D-01 24481 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24482 ----- ------------ --------------- ----- ------------ --------------- 24483 6 0.802701 5 Ne pz 9 0.332631 5 Ne pz 24484 24485 Vector 4 Occ=2.000000D+00 E=-4.838346D-01 Symmetry=b3u 24486 MO Center= 4.7D-17, -6.4D-10, 4.5D-18, r^2= 3.6D-01 24487 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24488 ----- ------------ --------------- ----- ------------ --------------- 24489 4 0.802703 5 Ne px 7 0.332628 5 Ne px 24490 24491 Vector 5 Occ=2.000000D+00 E=-4.838323D-01 Symmetry=b2u 24492 MO Center= 4.3D-21, -3.9D-28, 3.4D-22, r^2= 3.6D-01 24493 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24494 ----- ------------ --------------- ----- ------------ --------------- 24495 5 0.802705 5 Ne py 8 0.332626 5 Ne py 24496 24497 Vector 6 Occ=0.000000D+00 E= 7.826620D-01 Symmetry=b1u 24498 MO Center= -4.2D-18, -2.4D-10, -3.8D-16, r^2= 1.1D+00 24499 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24500 ----- ------------ --------------- ----- ------------ --------------- 24501 9 1.075197 5 Ne pz 6 -0.788899 5 Ne pz 24502 24503 Vector 7 Occ=0.000000D+00 E= 7.826692D-01 Symmetry=b3u 24504 MO Center= -1.1D-15, -2.4D-10, -2.9D-18, r^2= 1.1D+00 24505 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24506 ----- ------------ --------------- ----- ------------ --------------- 24507 7 1.075197 5 Ne px 4 -0.788897 5 Ne px 24508 24509 Vector 8 Occ=0.000000D+00 E= 7.826764D-01 Symmetry=b2u 24510 MO Center= 4.6D-22, 2.9D-27, 4.5D-22, r^2= 1.1D+00 24511 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24512 ----- ------------ --------------- ----- ------------ --------------- 24513 8 1.075198 5 Ne py 5 -0.788896 5 Ne py 24514 24515 Vector 9 Occ=0.000000D+00 E= 1.044971D+00 Symmetry=ag 24516 MO Center= 1.0D-15, -2.2D-40, 4.3D-16, r^2= 9.3D-01 24517 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24518 ----- ------------ --------------- ----- ------------ --------------- 24519 3 2.622268 5 Ne s 2 -1.476174 5 Ne s 24520 10 -0.545229 5 Ne dxx 13 -0.545231 5 Ne dyy 24521 15 -0.545228 5 Ne dzz 24522 24523 Vector 10 Occ=0.000000D+00 E= 2.595086D+00 Symmetry=ag 24524 MO Center= 2.0D-17, -7.1D-26, -1.2D-17, r^2= 4.1D-01 24525 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24526 ----- ------------ --------------- ----- ------------ --------------- 24527 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 24528 13 -0.258819 5 Ne dyy 24529 24530 Vector 11 Occ=0.000000D+00 E= 2.595086D+00 Symmetry=b2g 24531 MO Center= 1.7D-17, -1.2D-26, -1.6D-18, r^2= 4.1D-01 24532 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24533 ----- ------------ --------------- ----- ------------ --------------- 24534 12 1.732051 5 Ne dxz 24535 24536 Vector 12 Occ=0.000000D+00 E= 2.595088D+00 Symmetry=b3g 24537 MO Center= 6.3D-19, 8.8D-10, -1.5D-19, r^2= 4.1D-01 24538 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24539 ----- ------------ --------------- ----- ------------ --------------- 24540 14 1.732051 5 Ne dyz 24541 24542 Vector 13 Occ=0.000000D+00 E= 2.595090D+00 Symmetry=b1g 24543 MO Center= -8.0D-21, 8.8D-10, -6.6D-21, r^2= 4.1D-01 24544 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24545 ----- ------------ --------------- ----- ------------ --------------- 24546 11 1.732051 5 Ne dxy 24547 24548 Vector 14 Occ=0.000000D+00 E= 2.595090D+00 Symmetry=ag 24549 MO Center= 3.5D-17, 3.0D-29, 7.3D-19, r^2= 4.1D-01 24550 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24551 ----- ------------ --------------- ----- ------------ --------------- 24552 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx 24553 15 -0.258819 5 Ne dzz 24554 24555 Vector 15 Occ=0.000000D+00 E= 4.754664D+00 Symmetry=ag 24556 MO Center= -3.1D-17, 1.6D-35, -1.6D-17, r^2= 5.6D-01 24557 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24558 ----- ------------ --------------- ----- ------------ --------------- 24559 3 2.652709 5 Ne s 10 -1.416791 5 Ne dxx 24560 13 -1.416791 5 Ne dyy 15 -1.416790 5 Ne dzz 24561 1 -0.439109 5 Ne s 2 0.391312 5 Ne s 24562 24563 24564 center of mass 24565 -------------- 24566 x = 0.00000000 y = 0.00000000 z = 0.00000000 24567 24568 moments of inertia (a.u.) 24569 ------------------ 24570 0.000000000000 0.000000000000 0.000000000000 24571 0.000000000000 0.000000000000 0.000000000000 24572 0.000000000000 0.000000000000 0.000000000000 24573 24574 Multipole analysis of the density 24575 --------------------------------- 24576 24577 L x y z total alpha beta nuclear 24578 - - - - ----- ----- ---- ------- 24579 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 24580 24581 1 1 0 0 0.000000 0.000000 0.000000 0.000000 24582 1 0 1 0 0.000000 0.000000 0.000000 0.000000 24583 1 0 0 1 0.000000 0.000000 0.000000 0.000000 24584 24585 2 2 0 0 -3.207661 -1.603831 -1.603831 0.000000 24586 2 1 1 0 0.000000 0.000000 0.000000 0.000000 24587 2 1 0 1 0.000000 0.000000 0.000000 0.000000 24588 2 0 2 0 -3.207655 -1.603828 -1.603828 0.000000 24589 2 0 1 1 0.000000 0.000000 0.000000 0.000000 24590 2 0 0 2 -3.207667 -1.603833 -1.603833 0.000000 24591 24592 NWChem TDDFT Module 24593 ------------------- 24594 24595 24596 General Information 24597 ------------------- 24598 No. of orbitals : 30 24599 Alpha orbitals : 15 24600 Beta orbitals : 15 24601 Alpha frozen cores : 0 24602 Beta frozen cores : 0 24603 Alpha frozen virtuals : 0 24604 Beta frozen virtuals : 0 24605 Spin multiplicity : 1 24606 Number of AO functions : 15 24607 Use of symmetry is : off 24608 Symmetry adaption is : on 24609 Schwarz screening : 0.10D-07 24610 24611 XC Information 24612 -------------- 24613 S12g Method XC Functional 24614 Slater Exchange Functional 1.04 local 24615 S12g(GGA-part) Exchange Functional 1.00 non-local 24616 Perdew 1991 LDA Correlation Functional 1.00 local 24617 PerdewBurkeErnz. Correlation Functional 1.00 non-local 24618 24619 TDDFT Information 24620 ----------------- 24621 Calculation type : Tamm-Dancoff TDDFT 24622 Wavefunction type : Restricted singlets & triplets 24623 No. of electrons : 10 24624 Alpha electrons : 5 24625 Beta electrons : 5 24626 No. of roots : 1 24627 Max subspacesize : 4200 24628 Max iterations : 100 24629 Target root : 1 24630 Target symmetry : none 24631 Symmetry restriction : off 24632 Algorithm : Optimal 24633 Davidson threshold : 0.10D-03 24634 24635 Memory Information 24636 ------------------ 24637 Available GA space size is 26214175 doubles 24638 Available MA space size is 26213013 doubles 24639 Length of a trial vector is 50 24640 Algorithm : Incore multiple tensor contraction 24641 Estimated peak GA usage is 632525 doubles 24642 Estimated peak MA usage is 600 doubles 24643 24644 1 smallest eigenvalue differences (eV) 24645-------------------------------------------------------- 24646 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 24647-------------------------------------------------------- 24648 1 1 5 6 b3g -0.484 0.783 34.463 24649-------------------------------------------------------- 24650 24651 Entering Davidson iterations 24652 Restricted singlet excited states 24653 24654 Iter NTrls NConv DeltaV DeltaE Time 24655 ---- ------ ------ --------- --------- --------- 24656 1 1 0 0.20E-01 0.10+100 0.1 24657 2 2 0 0.14E-01 0.73E-02 0.1 24658 3 3 1 0.67E-06 0.68E-04 0.1 24659 ---- ------ ------ --------- --------- --------- 24660 Convergence criterion met 24661 24662 Ground state ag -128.912433092482 a.u. 24663 24664 ---------------------------------------------------------------------------- 24665 Root 1 singlet b3g 1.266503836 a.u. 34.4633 eV 24666 ---------------------------------------------------------------------------- 24667 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 24668 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 24669 Transition Moments YY 0.00000 YZ -0.00039 ZZ 0.00000 24670 Dipole Oscillator Strength 0.00000 24671 24672 Occ. 3 b1u --- Virt. 8 b2u -0.70665 24673 Occ. 5 b2u --- Virt. 6 b1u 0.70756 24674 24675 Target root = 1 24676 Target symmetry = none 24677 Ground state energy = -128.912433092482 24678 Excitation energy = 1.266503835605 24679 Excited state energy = -127.645929256877 24680 24681 24682 1 smallest eigenvalue differences (eV) 24683-------------------------------------------------------- 24684 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 24685-------------------------------------------------------- 24686 1 1 5 6 b3g -0.484 0.783 34.463 24687-------------------------------------------------------- 24688 24689 Entering Davidson iterations 24690 Restricted triplet excited states 24691 24692 Iter NTrls NConv DeltaV DeltaE Time 24693 ---- ------ ------ --------- --------- --------- 24694 1 1 0 0.23E-01 0.10+100 0.1 24695 2 2 0 0.32E-02 0.23E-01 0.1 24696 3 3 1 0.59E-04 0.22E-05 0.1 24697 ---- ------ ------ --------- --------- --------- 24698 Convergence criterion met 24699 24700 Ground state ag -128.912433092482 a.u. 24701 24702 ---------------------------------------------------------------------------- 24703 Root 1 triplet b3g 1.220860381 a.u. 33.2213 eV 24704 ---------------------------------------------------------------------------- 24705 Transition Moments Spin forbidden 24706 Oscillator Strength Spin forbidden 24707 24708 Occ. 3 b1u --- Virt. 8 b2u -0.70696 24709 Occ. 5 b2u --- Virt. 6 b1u -0.70725 24710 24711 Target root = 1 24712 Target symmetry = none 24713 Ground state energy = -128.912433092482 24714 Excitation energy = 1.220860380930 24715 Excited state energy = -127.691572711552 24716 24717 24718 Task times cpu: 1.1s wall: 1.1s 24719 24720 24721 NWChem Input Module 24722 ------------------- 24723 24724 24725 24726 NWChem DFT Module 24727 ----------------- 24728 24729 24730 24731 24732 Summary of "ao basis" -> "ao basis" (cartesian) 24733 ------------------------------------------------------------------------------ 24734 Tag Description Shells Functions and Types 24735 ---------------- ------------------------------ ------ --------------------- 24736 Ne user specified 6 15 3s2p1d 24737 24738 24739 Symmetry analysis of basis 24740 -------------------------- 24741 24742 ag 6 24743 au 0 24744 b1g 1 24745 b1u 2 24746 b2g 1 24747 b2u 2 24748 b3g 1 24749 b3u 2 24750 24751 Caching 1-el integrals 24752 24753 General Information 24754 ------------------- 24755 SCF calculation type: DFT 24756 Wavefunction type: closed shell. 24757 No. of atoms : 5 24758 No. of electrons : 10 24759 Alpha electrons : 5 24760 Beta electrons : 5 24761 Charge : 0 24762 Spin multiplicity: 1 24763 Use of symmetry is: off; symmetry adaption is: on 24764 Maximum number of iterations: 30 24765 AO basis - number of functions: 15 24766 number of shells: 6 24767 Convergence on energy requested: 1.00D-06 24768 Convergence on density requested: 1.00D-05 24769 Convergence on gradient requested: 5.00D-04 24770 24771 XC Information 24772 -------------- 24773 S12h Method XC Functional 24774 Hartree-Fock (Exact) Exchange 0.250 24775 Slater Exchange Functional 0.769 local 24776 S12h(GGA-part) Exchange Functional 0.750 non-local 24777 Perdew 1991 LDA Correlation Functional 1.000 local 24778 PerdewBurkeErnz. Correlation Functional 1.000 non-local 24779 24780 Grid Information 24781 ---------------- 24782 Grid used for XC integration: medium 24783 Radial quadrature: Mura-Knowles 24784 Angular quadrature: Lebedev. 24785 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 24786 --- ---------- --------- --------- --------- 24787 bq 0.00 0 0.0 0 24788 Ne 0.50 49 3.0 434 24789 Grid pruning is: on 24790 Number of quadrature shells: 49 24791 Spatial weights used: Erf1 24792 24793 Convergence Information 24794 ----------------------- 24795 Convergence aids based upon iterative change in 24796 total energy or number of iterations. 24797 Levelshifting, if invoked, occurs when the 24798 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 24799 DIIS, if invoked, will attempt to extrapolate 24800 using up to (NFOCK): 10 stored Fock matrices. 24801 24802 Damping( 0%) Levelshifting(0.5) DIIS 24803 --------------- ------------------- --------------- 24804 dE on: start ASAP start 24805 dE off: 2 iters 30 iters 30 iters 24806 24807 24808 Screening Tolerance Information 24809 ------------------------------- 24810 Density screening/tol_rho: 1.00D-10 24811 AO Gaussian exp screening on grid/accAOfunc: 14 24812 CD Gaussian exp screening on grid/accCDfunc: 20 24813 XC Gaussian exp screening on grid/accXCfunc: 20 24814 Schwarz screening/accCoul: 1.00D-08 24815 24816 24817 Superposition of Atomic Density Guess 24818 ------------------------------------- 24819 24820 Sum of atomic energies: -128.50462544 24821 24822 Non-variational initial energy 24823 ------------------------------ 24824 24825 Total energy = -128.504625 24826 1-e energy = -182.542959 24827 2-e energy = 54.038334 24828 HOMO = -0.852608 24829 LUMO = 1.078252 24830 24831 24832 Symmetry analysis of molecular orbitals - initial 24833 ------------------------------------------------- 24834 24835 Numbering of irreducible representations: 24836 24837 1 ag 2 au 3 b1g 4 b1u 5 b2g 24838 6 b2u 7 b3g 8 b3u 24839 24840 Orbital symmetries: 24841 24842 1 ag 2 ag 3 b1u 4 b3u 5 b2u 24843 6 b1u 7 b3u 8 b2u 9 ag 10 ag 24844 11 b2g 12 b3g 13 b1g 14 ag 15 ag 24845 24846 Time after variat. SCF: 89.7 24847 Time prior to 1st pass: 89.7 24848 24849 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 24850 Record size in doubles = 12289 No. of grid_pts per rec = 3070 24851 Max. records in memory = 9 Max. recs in file = ********* 24852 24853 24854 Memory utilization after 1st SCF pass: 24855 Heap Space remaining (MW): 13.00 12995161 24856 Stack Space remaining (MW): 13.11 13106992 24857 24858 convergence iter energy DeltaE RMS-Dens Diis-err time 24859 ---------------- ----- ----------------- --------- --------- --------- ------ 24860 d= 0,ls=0.0,diis 1 -128.9113367764 -1.29D+02 3.94D-03 2.88D-02 89.8 24861 d= 0,ls=0.0,diis 2 -128.9116007962 -2.64D-04 2.35D-03 3.22D-03 89.9 24862 d= 0,ls=0.0,diis 3 -128.9117233325 -1.23D-04 9.69D-04 1.46D-03 89.9 24863 d= 0,ls=0.0,diis 4 -128.9118290220 -1.06D-04 5.70D-06 5.75D-08 90.0 24864 d= 0,ls=0.0,diis 5 -128.9118290259 -3.95D-09 2.16D-08 4.28D-13 90.1 24865 24866 24867 Total DFT energy = -128.911829025934 24868 One electron energy = -182.423911405049 24869 Coulomb energy = 65.963359054490 24870 Exchange-Corr. energy = -12.451276675374 24871 Nuclear repulsion energy = 0.000000000000 24872 24873 Numeric. integr. density = 9.999999369558 24874 24875 Total iterative time = 0.4s 24876 24877 24878 24879 Occupations of the irreducible representations 24880 ---------------------------------------------- 24881 24882 irrep alpha beta 24883 -------- -------- -------- 24884 ag 2.0 2.0 24885 au 0.0 0.0 24886 b1g 0.0 0.0 24887 b1u 1.0 1.0 24888 b2g 0.0 0.0 24889 b2u 1.0 1.0 24890 b3g 0.0 0.0 24891 b3u 1.0 1.0 24892 24893 24894 DFT Final Molecular Orbital Analysis 24895 ------------------------------------ 24896 24897 Vector 1 Occ=2.000000D+00 E=-3.106285D+01 Symmetry=ag 24898 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 24899 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24900 ----- ------------ --------------- ----- ------------ --------------- 24901 1 0.999692 5 Ne s 24902 24903 Vector 2 Occ=2.000000D+00 E=-1.494979D+00 Symmetry=ag 24904 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 24905 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24906 ----- ------------ --------------- ----- ------------ --------------- 24907 2 0.574754 5 Ne s 3 0.509648 5 Ne s 24908 1 -0.258923 5 Ne s 24909 24910 Vector 3 Occ=2.000000D+00 E=-5.840054D-01 Symmetry=b1u 24911 MO Center= -2.5D-19, -7.7D-11, 2.7D-17, r^2= 3.5D-01 24912 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24913 ----- ------------ --------------- ----- ------------ --------------- 24914 6 0.803863 5 Ne pz 9 0.331046 5 Ne pz 24915 24916 Vector 4 Occ=2.000000D+00 E=-5.840033D-01 Symmetry=b3u 24917 MO Center= 4.0D-17, -7.7D-11, -3.0D-18, r^2= 3.5D-01 24918 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24919 ----- ------------ --------------- ----- ------------ --------------- 24920 4 0.803865 5 Ne px 7 0.331044 5 Ne px 24921 24922 Vector 5 Occ=2.000000D+00 E=-5.840012D-01 Symmetry=b2u 24923 MO Center= 1.3D-17, 1.7D-10, -1.7D-18, r^2= 3.5D-01 24924 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24925 ----- ------------ --------------- ----- ------------ --------------- 24926 5 0.803866 5 Ne py 8 0.331041 5 Ne py 24927 24928 Vector 6 Occ=0.000000D+00 E= 8.492709D-01 Symmetry=b1u 24929 MO Center= 4.1D-18, -3.5D-10, -3.6D-16, r^2= 1.1D+00 24930 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24931 ----- ------------ --------------- ----- ------------ --------------- 24932 9 1.075686 5 Ne pz 6 -0.787715 5 Ne pz 24933 24934 Vector 7 Occ=0.000000D+00 E= 8.492779D-01 Symmetry=b3u 24935 MO Center= -2.7D-26, 3.5D-27, -9.6D-29, r^2= 1.1D+00 24936 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24937 ----- ------------ --------------- ----- ------------ --------------- 24938 7 1.075686 5 Ne px 4 -0.787714 5 Ne px 24939 24940 Vector 8 Occ=0.000000D+00 E= 8.492850D-01 Symmetry=b2u 24941 MO Center= 3.6D-28, 1.1D-24, 2.1D-21, r^2= 1.1D+00 24942 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24943 ----- ------------ --------------- ----- ------------ --------------- 24944 8 1.075687 5 Ne py 5 -0.787712 5 Ne py 24945 24946 Vector 9 Occ=0.000000D+00 E= 1.109220D+00 Symmetry=ag 24947 MO Center= -3.3D-17, -7.6D-10, 3.4D-16, r^2= 9.3D-01 24948 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24949 ----- ------------ --------------- ----- ------------ --------------- 24950 3 2.636032 5 Ne s 2 -1.474067 5 Ne s 24951 10 -0.552562 5 Ne dxx 13 -0.552563 5 Ne dyy 24952 15 -0.552561 5 Ne dzz 24953 24954 Vector 10 Occ=0.000000D+00 E= 2.695147D+00 Symmetry=ag 24955 MO Center= 1.5D-17, 3.9D-11, -1.6D-17, r^2= 4.1D-01 24956 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24957 ----- ------------ --------------- ----- ------------ --------------- 24958 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx 24959 13 -0.258818 5 Ne dyy 24960 24961 Vector 11 Occ=0.000000D+00 E= 2.695147D+00 Symmetry=b2g 24962 MO Center= -3.8D-18, -3.8D-27, 3.0D-18, r^2= 4.1D-01 24963 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24964 ----- ------------ --------------- ----- ------------ --------------- 24965 12 1.732051 5 Ne dxz 24966 24967 Vector 12 Occ=0.000000D+00 E= 2.695149D+00 Symmetry=b3g 24968 MO Center= 1.3D-22, 4.3D-10, 1.7D-18, r^2= 4.1D-01 24969 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24970 ----- ------------ --------------- ----- ------------ --------------- 24971 14 1.732051 5 Ne dyz 24972 24973 Vector 13 Occ=0.000000D+00 E= 2.695151D+00 Symmetry=b1g 24974 MO Center= -1.3D-17, 7.7D-11, 3.3D-20, r^2= 4.1D-01 24975 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24976 ----- ------------ --------------- ----- ------------ --------------- 24977 11 1.732051 5 Ne dxy 24978 24979 Vector 14 Occ=0.000000D+00 E= 2.695151D+00 Symmetry=ag 24980 MO Center= -2.1D-17, 5.5D-10, 3.9D-18, r^2= 4.1D-01 24981 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24982 ----- ------------ --------------- ----- ------------ --------------- 24983 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx 24984 15 -0.258820 5 Ne dzz 24985 24986 Vector 15 Occ=0.000000D+00 E= 4.894317D+00 Symmetry=ag 24987 MO Center= 1.3D-20, 5.4D-12, 3.1D-18, r^2= 5.6D-01 24988 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 24989 ----- ------------ --------------- ----- ------------ --------------- 24990 3 2.639551 5 Ne s 10 -1.413942 5 Ne dxx 24991 13 -1.413942 5 Ne dyy 15 -1.413941 5 Ne dzz 24992 1 -0.438953 5 Ne s 2 0.399478 5 Ne s 24993 24994 24995 center of mass 24996 -------------- 24997 x = 0.00000000 y = 0.00000000 z = 0.00000000 24998 24999 moments of inertia (a.u.) 25000 ------------------ 25001 0.000000000000 0.000000000000 0.000000000000 25002 0.000000000000 0.000000000000 0.000000000000 25003 0.000000000000 0.000000000000 0.000000000000 25004 25005 Multipole analysis of the density 25006 --------------------------------- 25007 25008 L x y z total alpha beta nuclear 25009 - - - - ----- ----- ---- ------- 25010 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 25011 25012 1 1 0 0 0.000000 0.000000 0.000000 0.000000 25013 1 0 1 0 0.000000 0.000000 0.000000 0.000000 25014 1 0 0 1 0.000000 0.000000 0.000000 0.000000 25015 25016 2 2 0 0 -3.198792 -1.599396 -1.599396 0.000000 25017 2 1 1 0 0.000000 0.000000 0.000000 0.000000 25018 2 1 0 1 0.000000 0.000000 0.000000 0.000000 25019 2 0 2 0 -3.198786 -1.599393 -1.599393 0.000000 25020 2 0 1 1 0.000000 0.000000 0.000000 0.000000 25021 2 0 0 2 -3.198798 -1.599399 -1.599399 0.000000 25022 25023 NWChem TDDFT Module 25024 ------------------- 25025 25026 25027 General Information 25028 ------------------- 25029 No. of orbitals : 30 25030 Alpha orbitals : 15 25031 Beta orbitals : 15 25032 Alpha frozen cores : 0 25033 Beta frozen cores : 0 25034 Alpha frozen virtuals : 0 25035 Beta frozen virtuals : 0 25036 Spin multiplicity : 1 25037 Number of AO functions : 15 25038 Use of symmetry is : off 25039 Symmetry adaption is : on 25040 Schwarz screening : 0.10D-07 25041 25042 XC Information 25043 -------------- 25044 S12h Method XC Functional 25045 Hartree-Fock (Exact) Exchange 0.25 25046 Slater Exchange Functional 0.77 local 25047 S12h(GGA-part) Exchange Functional 0.75 non-local 25048 Perdew 1991 LDA Correlation Functional 1.00 local 25049 PerdewBurkeErnz. Correlation Functional 1.00 non-local 25050 25051 TDDFT Information 25052 ----------------- 25053 Calculation type : Tamm-Dancoff TDDFT 25054 Wavefunction type : Restricted singlets & triplets 25055 No. of electrons : 10 25056 Alpha electrons : 5 25057 Beta electrons : 5 25058 No. of roots : 1 25059 Max subspacesize : 4200 25060 Max iterations : 100 25061 Target root : 1 25062 Target symmetry : none 25063 Symmetry restriction : off 25064 Algorithm : Optimal 25065 Davidson threshold : 0.10D-03 25066 25067 Memory Information 25068 ------------------ 25069 Available GA space size is 26214175 doubles 25070 Available MA space size is 26213013 doubles 25071 Length of a trial vector is 50 25072 Algorithm : Incore multiple tensor contraction 25073 Estimated peak GA usage is 632525 doubles 25074 Estimated peak MA usage is 600 doubles 25075 25076 1 smallest eigenvalue differences (eV) 25077-------------------------------------------------------- 25078 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 25079-------------------------------------------------------- 25080 1 1 5 6 b3g -0.584 0.849 39.001 25081-------------------------------------------------------- 25082 25083 Entering Davidson iterations 25084 Restricted singlet excited states 25085 25086 Iter NTrls NConv DeltaV DeltaE Time 25087 ---- ------ ------ --------- --------- --------- 25088 1 1 0 0.17E-01 0.10+100 0.2 25089 2 2 0 0.52E-01 0.18E-02 0.2 25090 3 3 0 0.65E-03 0.51E-02 0.2 25091 4 4 1 0.11E-07 0.13E-07 0.2 25092 ---- ------ ------ --------- --------- --------- 25093 Convergence criterion met 25094 25095 Ground state ag -128.911829025934 a.u. 25096 25097 ---------------------------------------------------------------------------- 25098 Root 1 singlet b3g 1.279323612 a.u. 34.8122 eV 25099 ---------------------------------------------------------------------------- 25100 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 25101 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 25102 Transition Moments YY 0.00000 YZ 0.00041 ZZ 0.00000 25103 Dipole Oscillator Strength 0.00000 25104 25105 Occ. 3 b1u --- Virt. 8 b2u 0.70662 25106 Occ. 5 b2u --- Virt. 6 b1u -0.70759 25107 25108 Target root = 1 25109 Target symmetry = none 25110 Ground state energy = -128.911829025934 25111 Excitation energy = 1.279323611996 25112 Excited state energy = -127.632505413938 25113 25114 25115 1 smallest eigenvalue differences (eV) 25116-------------------------------------------------------- 25117 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 25118-------------------------------------------------------- 25119 1 1 5 6 b3g -0.584 0.849 39.001 25120-------------------------------------------------------- 25121 25122 Entering Davidson iterations 25123 Restricted triplet excited states 25124 25125 Iter NTrls NConv DeltaV DeltaE Time 25126 ---- ------ ------ --------- --------- --------- 25127 1 1 0 0.24E-01 0.10+100 0.2 25128 2 2 0 0.27E-01 0.23E-01 0.2 25129 3 3 0 0.14E-02 0.17E-03 0.2 25130 4 4 1 0.13E-09 0.65E-07 0.2 25131 ---- ------ ------ --------- --------- --------- 25132 Convergence criterion met 25133 25134 Ground state ag -128.911829025934 a.u. 25135 25136 ---------------------------------------------------------------------------- 25137 Root 1 triplet b3g 1.232862688 a.u. 33.5479 eV 25138 ---------------------------------------------------------------------------- 25139 Transition Moments Spin forbidden 25140 Oscillator Strength Spin forbidden 25141 25142 Occ. 3 b1u --- Virt. 8 b2u -0.70696 25143 Occ. 5 b2u --- Virt. 6 b1u -0.70725 25144 25145 Target root = 1 25146 Target symmetry = none 25147 Ground state energy = -128.911829025934 25148 Excitation energy = 1.232862687510 25149 Excited state energy = -127.678966338424 25150 25151 25152 Task times cpu: 2.0s wall: 2.0s 25153 25154 25155 NWChem Input Module 25156 ------------------- 25157 25158 25159 25160 NWChem DFT Module 25161 ----------------- 25162 25163 25164 25165 25166 Summary of "ao basis" -> "ao basis" (cartesian) 25167 ------------------------------------------------------------------------------ 25168 Tag Description Shells Functions and Types 25169 ---------------- ------------------------------ ------ --------------------- 25170 Ne user specified 6 15 3s2p1d 25171 25172 25173 Symmetry analysis of basis 25174 -------------------------- 25175 25176 ag 6 25177 au 0 25178 b1g 1 25179 b1u 2 25180 b2g 1 25181 b2u 2 25182 b3g 1 25183 b3u 2 25184 25185 Caching 1-el integrals 25186 25187 General Information 25188 ------------------- 25189 SCF calculation type: DFT 25190 Wavefunction type: closed shell. 25191 No. of atoms : 5 25192 No. of electrons : 10 25193 Alpha electrons : 5 25194 Beta electrons : 5 25195 Charge : 0 25196 Spin multiplicity: 1 25197 Use of symmetry is: off; symmetry adaption is: on 25198 Maximum number of iterations: 30 25199 AO basis - number of functions: 15 25200 number of shells: 6 25201 Convergence on energy requested: 1.00D-06 25202 Convergence on density requested: 1.00D-05 25203 Convergence on gradient requested: 5.00D-04 25204 25205 XC Information 25206 -------------- 25207 SSB-D Method XC Functional 25208 Slater Exchange Functional 1.080 local 25209 SSB-1 Exchange Functional 1.000 non-local 25210 KT1 gradient correction 0.359 non-local 25211 Perdew 1991 LDA Correlation Functional 1.000 local 25212 simplified PBE Correlation Potential 1.000 non-local 25213 25214 Grid Information 25215 ---------------- 25216 Grid used for XC integration: medium 25217 Radial quadrature: Mura-Knowles 25218 Angular quadrature: Lebedev. 25219 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 25220 --- ---------- --------- --------- --------- 25221 bq 0.00 0 0.0 0 25222 Ne 0.50 49 3.0 434 25223 Grid pruning is: on 25224 Number of quadrature shells: 49 25225 Spatial weights used: Erf1 25226 25227 Convergence Information 25228 ----------------------- 25229 Convergence aids based upon iterative change in 25230 total energy or number of iterations. 25231 Levelshifting, if invoked, occurs when the 25232 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 25233 DIIS, if invoked, will attempt to extrapolate 25234 using up to (NFOCK): 10 stored Fock matrices. 25235 25236 Damping( 0%) Levelshifting(0.5) DIIS 25237 --------------- ------------------- --------------- 25238 dE on: start ASAP start 25239 dE off: 2 iters 30 iters 30 iters 25240 25241 25242 Screening Tolerance Information 25243 ------------------------------- 25244 Density screening/tol_rho: 1.00D-10 25245 AO Gaussian exp screening on grid/accAOfunc: 14 25246 CD Gaussian exp screening on grid/accCDfunc: 20 25247 XC Gaussian exp screening on grid/accXCfunc: 20 25248 Schwarz screening/accCoul: 1.00D-08 25249 25250 25251 Superposition of Atomic Density Guess 25252 ------------------------------------- 25253 25254 Sum of atomic energies: -128.50462544 25255 25256 Non-variational initial energy 25257 ------------------------------ 25258 25259 Total energy = -128.504625 25260 1-e energy = -182.542959 25261 2-e energy = 54.038334 25262 HOMO = -0.852608 25263 LUMO = 1.078252 25264 25265 25266 Symmetry analysis of molecular orbitals - initial 25267 ------------------------------------------------- 25268 25269 Numbering of irreducible representations: 25270 25271 1 ag 2 au 3 b1g 4 b1u 5 b2g 25272 6 b2u 7 b3g 8 b3u 25273 25274 Orbital symmetries: 25275 25276 1 ag 2 ag 3 b1u 4 b3u 5 b2u 25277 6 b1u 7 b3u 8 b2u 9 ag 10 ag 25278 11 b2g 12 b3g 13 b1g 14 ag 15 ag 25279 25280 Time after variat. SCF: 91.7 25281 Time prior to 1st pass: 91.7 25282 25283 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 25284 Record size in doubles = 12289 No. of grid_pts per rec = 3070 25285 Max. records in memory = 9 Max. recs in file = ********* 25286 25287 25288 Memory utilization after 1st SCF pass: 25289 Heap Space remaining (MW): 13.00 12995161 25290 Stack Space remaining (MW): 13.11 13106992 25291 25292 convergence iter energy DeltaE RMS-Dens Diis-err time 25293 ---------------- ----- ----------------- --------- --------- --------- ------ 25294 d= 0,ls=0.0,diis 1 -129.6333164495 -1.30D+02 3.22D-03 1.79D-02 91.8 25295 d= 0,ls=0.0,diis 2 -129.6339742984 -6.58D-04 3.56D-04 4.65D-05 91.9 25296 d= 0,ls=0.0,diis 3 -129.6339729714 1.33D-06 2.04D-04 5.84D-05 92.0 25297 d= 0,ls=0.0,diis 4 -129.6339772524 -4.28D-06 9.35D-06 1.30D-07 92.0 25298 d= 0,ls=0.0,diis 5 -129.6339772621 -9.71D-09 1.28D-08 2.43D-13 92.1 25299 25300 25301 Total DFT energy = -129.633977262071 25302 One electron energy = -182.564503605091 25303 Coulomb energy = 66.131284374459 25304 Exchange-Corr. energy = -13.200758031439 25305 Nuclear repulsion energy = 0.000000000000 25306 25307 Numeric. integr. density = 9.999999375510 25308 25309 Total iterative time = 0.4s 25310 25311 25312 25313 Occupations of the irreducible representations 25314 ---------------------------------------------- 25315 25316 irrep alpha beta 25317 -------- -------- -------- 25318 ag 2.0 2.0 25319 au 0.0 0.0 25320 b1g 0.0 0.0 25321 b1u 1.0 1.0 25322 b2g 0.0 0.0 25323 b2u 1.0 1.0 25324 b3g 0.0 0.0 25325 b3u 1.0 1.0 25326 25327 25328 DFT Final Molecular Orbital Analysis 25329 ------------------------------------ 25330 25331 Vector 1 Occ=2.000000D+00 E=-3.067191D+01 Symmetry=ag 25332 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.4D-03 25333 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25334 ----- ------------ --------------- ----- ------------ --------------- 25335 1 1.000893 5 Ne s 25336 25337 Vector 2 Occ=2.000000D+00 E=-1.369618D+00 Symmetry=ag 25338 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 25339 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25340 ----- ------------ --------------- ----- ------------ --------------- 25341 2 0.586646 5 Ne s 3 0.502138 5 Ne s 25342 1 -0.259015 5 Ne s 25343 25344 Vector 3 Occ=2.000000D+00 E=-4.906591D-01 Symmetry=b1u 25345 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 25346 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25347 ----- ------------ --------------- ----- ------------ --------------- 25348 6 0.805012 5 Ne pz 9 0.329475 5 Ne pz 25349 25350 Vector 4 Occ=2.000000D+00 E=-4.906568D-01 Symmetry=b3u 25351 MO Center= -1.0D-16, -6.6D-10, -1.0D-17, r^2= 3.5D-01 25352 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25353 ----- ------------ --------------- ----- ------------ --------------- 25354 4 0.805014 5 Ne px 7 0.329472 5 Ne px 25355 25356 Vector 5 Occ=2.000000D+00 E=-4.906545D-01 Symmetry=b2u 25357 MO Center= -1.7D-20, -1.1D-27, 1.2D-28, r^2= 3.5D-01 25358 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25359 ----- ------------ --------------- ----- ------------ --------------- 25360 5 0.805016 5 Ne py 8 0.329470 5 Ne py 25361 25362 Vector 6 Occ=0.000000D+00 E= 7.841503D-01 Symmetry=b1u 25363 MO Center= -5.7D-18, -2.4D-10, 6.7D-16, r^2= 1.1D+00 25364 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25365 ----- ------------ --------------- ----- ------------ --------------- 25366 9 1.076168 5 Ne pz 6 -0.786540 5 Ne pz 25367 25368 Vector 7 Occ=0.000000D+00 E= 7.841574D-01 Symmetry=b3u 25369 MO Center= -8.2D-16, -2.4D-10, 1.2D-17, r^2= 1.1D+00 25370 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25371 ----- ------------ --------------- ----- ------------ --------------- 25372 7 1.076169 5 Ne px 4 -0.786539 5 Ne px 25373 25374 Vector 8 Occ=0.000000D+00 E= 7.841646D-01 Symmetry=b2u 25375 MO Center= -3.3D-21, -9.0D-27, -6.2D-22, r^2= 1.1D+00 25376 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25377 ----- ------------ --------------- ----- ------------ --------------- 25378 8 1.076169 5 Ne py 5 -0.786537 5 Ne py 25379 25380 Vector 9 Occ=0.000000D+00 E= 1.039134D+00 Symmetry=ag 25381 MO Center= 8.2D-16, -3.2D-40, -7.2D-16, r^2= 9.3D-01 25382 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25383 ----- ------------ --------------- ----- ------------ --------------- 25384 3 2.621425 5 Ne s 2 -1.472713 5 Ne s 25385 10 -0.542834 5 Ne dxx 13 -0.542835 5 Ne dyy 25386 15 -0.542832 5 Ne dzz 25387 25388 Vector 10 Occ=0.000000D+00 E= 2.590982D+00 Symmetry=ag 25389 MO Center= 8.2D-17, -5.0D-27, 2.4D-17, r^2= 4.1D-01 25390 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25391 ----- ------------ --------------- ----- ------------ --------------- 25392 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 25393 13 -0.258818 5 Ne dyy 25394 25395 Vector 11 Occ=0.000000D+00 E= 2.590982D+00 Symmetry=b2g 25396 MO Center= 5.7D-18, -1.6D-27, -2.0D-18, r^2= 4.1D-01 25397 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25398 ----- ------------ --------------- ----- ------------ --------------- 25399 12 1.732051 5 Ne dxz 25400 25401 Vector 12 Occ=0.000000D+00 E= 2.590984D+00 Symmetry=b3g 25402 MO Center= 6.1D-20, 2.4D-10, 1.2D-20, r^2= 4.1D-01 25403 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25404 ----- ------------ --------------- ----- ------------ --------------- 25405 14 1.732051 5 Ne dyz 25406 25407 Vector 13 Occ=0.000000D+00 E= 2.590986D+00 Symmetry=b1g 25408 MO Center= -1.1D-18, 9.1D-10, -5.9D-20, r^2= 4.1D-01 25409 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25410 ----- ------------ --------------- ----- ------------ --------------- 25411 11 1.732051 5 Ne dxy 25412 25413 Vector 14 Occ=0.000000D+00 E= 2.590986D+00 Symmetry=ag 25414 MO Center= 1.5D-17, 2.8D-26, 2.9D-20, r^2= 4.1D-01 25415 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25416 ----- ------------ --------------- ----- ------------ --------------- 25417 13 0.965924 5 Ne dyy 10 -0.707108 5 Ne dxx 25418 15 -0.258820 5 Ne dzz 25419 25420 Vector 15 Occ=0.000000D+00 E= 4.743880D+00 Symmetry=ag 25421 MO Center= 8.0D-18, 9.4D-26, 2.2D-17, r^2= 5.6D-01 25422 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25423 ----- ------------ --------------- ----- ------------ --------------- 25424 3 2.655471 5 Ne s 10 -1.417703 5 Ne dxx 25425 13 -1.417703 5 Ne dyy 15 -1.417702 5 Ne dzz 25426 1 -0.436146 5 Ne s 2 0.387012 5 Ne s 25427 25428 25429 center of mass 25430 -------------- 25431 x = 0.00000000 y = 0.00000000 z = 0.00000000 25432 25433 moments of inertia (a.u.) 25434 ------------------ 25435 0.000000000000 0.000000000000 0.000000000000 25436 0.000000000000 0.000000000000 0.000000000000 25437 0.000000000000 0.000000000000 0.000000000000 25438 25439 Multipole analysis of the density 25440 --------------------------------- 25441 25442 L x y z total alpha beta nuclear 25443 - - - - ----- ----- ---- ------- 25444 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 25445 25446 1 1 0 0 0.000000 0.000000 0.000000 0.000000 25447 1 0 1 0 0.000000 0.000000 0.000000 0.000000 25448 1 0 0 1 0.000000 0.000000 0.000000 0.000000 25449 25450 2 2 0 0 -3.180970 -1.590485 -1.590485 0.000000 25451 2 1 1 0 0.000000 0.000000 0.000000 0.000000 25452 2 1 0 1 0.000000 0.000000 0.000000 0.000000 25453 2 0 2 0 -3.180965 -1.590482 -1.590482 0.000000 25454 2 0 1 1 0.000000 0.000000 0.000000 0.000000 25455 2 0 0 2 -3.180976 -1.590488 -1.590488 0.000000 25456 25457 NWChem TDDFT Module 25458 ------------------- 25459 25460 25461 General Information 25462 ------------------- 25463 No. of orbitals : 30 25464 Alpha orbitals : 15 25465 Beta orbitals : 15 25466 Alpha frozen cores : 0 25467 Beta frozen cores : 0 25468 Alpha frozen virtuals : 0 25469 Beta frozen virtuals : 0 25470 Spin multiplicity : 1 25471 Number of AO functions : 15 25472 Use of symmetry is : off 25473 Symmetry adaption is : on 25474 Schwarz screening : 0.10D-07 25475 25476 XC Information 25477 -------------- 25478 SSB-D Method XC Functional 25479 Slater Exchange Functional 1.08 local 25480 SSB-1 Exchange Functional 1.00 non-local 25481 KT1 gradient correction 0.36 non-local 25482 Perdew 1991 LDA Correlation Functional 1.00 local 25483 simplified PBE Correlation Potential 1.00 non-local 25484 25485 TDDFT Information 25486 ----------------- 25487 Calculation type : Tamm-Dancoff TDDFT 25488 Wavefunction type : Restricted singlets & triplets 25489 No. of electrons : 10 25490 Alpha electrons : 5 25491 Beta electrons : 5 25492 No. of roots : 1 25493 Max subspacesize : 4200 25494 Max iterations : 100 25495 Target root : 1 25496 Target symmetry : none 25497 Symmetry restriction : off 25498 Algorithm : Optimal 25499 Davidson threshold : 0.10D-03 25500 25501 Memory Information 25502 ------------------ 25503 Available GA space size is 26214175 doubles 25504 Available MA space size is 26213013 doubles 25505 Length of a trial vector is 50 25506 Algorithm : Incore multiple tensor contraction 25507 Estimated peak GA usage is 632525 doubles 25508 Estimated peak MA usage is 600 doubles 25509 25510 1 smallest eigenvalue differences (eV) 25511-------------------------------------------------------- 25512 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 25513-------------------------------------------------------- 25514 1 1 5 6 b3g -0.491 0.784 34.689 25515-------------------------------------------------------- 25516 25517 Entering Davidson iterations 25518 Restricted singlet excited states 25519 25520 Iter NTrls NConv DeltaV DeltaE Time 25521 ---- ------ ------ --------- --------- --------- 25522 1 1 0 0.19E-01 0.10+100 0.1 25523 2 2 0 0.13E-01 0.32E-02 0.1 25524 3 3 1 0.11E-04 0.64E-04 0.1 25525 ---- ------ ------ --------- --------- --------- 25526 Convergence criterion met 25527 25528 Ground state ag -129.633977262071 a.u. 25529 25530 ---------------------------------------------------------------------------- 25531 Root 1 singlet b3g 1.274814213 a.u. 34.6895 eV 25532 ---------------------------------------------------------------------------- 25533 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 25534 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 25535 Transition Moments YY 0.00000 YZ -0.00088 ZZ 0.00000 25536 Dipole Oscillator Strength 0.00000 25537 25538 Occ. 3 b1u --- Virt. 8 b2u -0.70607 25539 Occ. 5 b2u --- Virt. 6 b1u 0.70815 25540 25541 Target root = 1 25542 Target symmetry = none 25543 Ground state energy = -129.633977262071 25544 Excitation energy = 1.274814213336 25545 Excited state energy = -128.359163048735 25546 25547 25548 1 smallest eigenvalue differences (eV) 25549-------------------------------------------------------- 25550 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 25551-------------------------------------------------------- 25552 1 1 5 6 b3g -0.491 0.784 34.689 25553-------------------------------------------------------- 25554 25555 Entering Davidson iterations 25556 Restricted triplet excited states 25557 25558 Iter NTrls NConv DeltaV DeltaE Time 25559 ---- ------ ------ --------- --------- --------- 25560 1 1 0 0.27E-01 0.10+100 0.1 25561 2 2 0 0.37E-02 0.27E-01 0.1 25562 3 3 1 0.80E-04 0.28E-05 0.1 25563 ---- ------ ------ --------- --------- --------- 25564 Convergence criterion met 25565 25566 Ground state ag -129.633977262071 a.u. 25567 25568 ---------------------------------------------------------------------------- 25569 Root 1 triplet b3g 1.221255242 a.u. 33.2321 eV 25570 ---------------------------------------------------------------------------- 25571 Transition Moments Spin forbidden 25572 Oscillator Strength Spin forbidden 25573 25574 Occ. 3 b1u --- Virt. 8 b2u -0.70698 25575 Occ. 5 b2u --- Virt. 6 b1u -0.70723 25576 25577 Target root = 1 25578 Target symmetry = none 25579 Ground state energy = -129.633977262071 25580 Excitation energy = 1.221255242382 25581 Excited state energy = -128.412722019688 25582 25583 25584 Task times cpu: 1.1s wall: 1.1s 25585 25586 25587 NWChem Input Module 25588 ------------------- 25589 25590 25591 25592 NWChem DFT Module 25593 ----------------- 25594 25595 25596 25597 25598 Summary of "ao basis" -> "ao basis" (cartesian) 25599 ------------------------------------------------------------------------------ 25600 Tag Description Shells Functions and Types 25601 ---------------- ------------------------------ ------ --------------------- 25602 Ne user specified 6 15 3s2p1d 25603 25604 25605 Symmetry analysis of basis 25606 -------------------------- 25607 25608 ag 6 25609 au 0 25610 b1g 1 25611 b1u 2 25612 b2g 1 25613 b2u 2 25614 b3g 1 25615 b3u 2 25616 25617 int_init: cando_txs set to always be F 25618 Caching 1-el integrals 25619 25620 General Information 25621 ------------------- 25622 SCF calculation type: DFT 25623 Wavefunction type: closed shell. 25624 No. of atoms : 5 25625 No. of electrons : 10 25626 Alpha electrons : 5 25627 Beta electrons : 5 25628 Charge : 0 25629 Spin multiplicity: 1 25630 Use of symmetry is: off; symmetry adaption is: on 25631 Maximum number of iterations: 30 25632 This is a Direct SCF calculation. 25633 AO basis - number of functions: 15 25634 number of shells: 6 25635 Convergence on energy requested: 1.00D-06 25636 Convergence on density requested: 1.00D-05 25637 Convergence on gradient requested: 5.00D-04 25638 25639 XC Information 25640 -------------- 25641 HSE03 Method XC Functional 25642 Hartree-Fock (Exact) Exchange 0.250 25643 PerdewBurkeErnzerhof Exchange Functional 1.000 25644 CAM-PBE96 Exchange Functional -0.250 25645 Perdew 1991 LDA Correlation Functional 1.000 local 25646 PerdewBurkeErnz. Correlation Functional 1.000 non-local 25647 25648 Range-Separation Parameters 25649 --------------------------- 25650 Alpha : 0.00 25651 Beta : 1.00 25652 Gamma : 0.33 25653 Short-Range HF : T 25654 25655 Grid Information 25656 ---------------- 25657 Grid used for XC integration: medium 25658 Radial quadrature: Mura-Knowles 25659 Angular quadrature: Lebedev. 25660 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 25661 --- ---------- --------- --------- --------- 25662 bq 0.00 0 0.0 0 25663 Ne 0.50 49 3.0 434 25664 Grid pruning is: on 25665 Number of quadrature shells: 49 25666 Spatial weights used: Erf1 25667 25668 Convergence Information 25669 ----------------------- 25670 Convergence aids based upon iterative change in 25671 total energy or number of iterations. 25672 Levelshifting, if invoked, occurs when the 25673 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 25674 DIIS, if invoked, will attempt to extrapolate 25675 using up to (NFOCK): 10 stored Fock matrices. 25676 25677 Damping( 0%) Levelshifting(0.5) DIIS 25678 --------------- ------------------- --------------- 25679 dE on: start ASAP start 25680 dE off: 2 iters 30 iters 30 iters 25681 25682 25683 Screening Tolerance Information 25684 ------------------------------- 25685 Density screening/tol_rho: 1.00D-10 25686 AO Gaussian exp screening on grid/accAOfunc: 14 25687 CD Gaussian exp screening on grid/accCDfunc: 20 25688 XC Gaussian exp screening on grid/accXCfunc: 20 25689 Schwarz screening/accCoul: 1.00D-08 25690 25691 25692 Superposition of Atomic Density Guess 25693 ------------------------------------- 25694 25695 Sum of atomic energies: -128.50462544 25696 25697 Non-variational initial energy 25698 ------------------------------ 25699 25700 Total energy = -128.504625 25701 1-e energy = -182.542959 25702 2-e energy = 54.038334 25703 HOMO = -0.852608 25704 LUMO = 1.078252 25705 25706 25707 Symmetry analysis of molecular orbitals - initial 25708 ------------------------------------------------- 25709 25710 Numbering of irreducible representations: 25711 25712 1 ag 2 au 3 b1g 4 b1u 5 b2g 25713 6 b2u 7 b3g 8 b3u 25714 25715 Orbital symmetries: 25716 25717 1 ag 2 ag 3 b1u 4 b3u 5 b2u 25718 6 b1u 7 b3u 8 b2u 9 ag 10 ag 25719 11 b2g 12 b3g 13 b1g 14 ag 15 ag 25720 25721 Time after variat. SCF: 92.7 25722 Time prior to 1st pass: 92.7 25723 25724 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 25725 Record size in doubles = 12289 No. of grid_pts per rec = 3070 25726 Max. records in memory = 9 Max. recs in file = ********* 25727 25728 25729 Memory utilization after 1st SCF pass: 25730 Heap Space remaining (MW): 13.00 12996024 25731 Stack Space remaining (MW): 13.11 13106992 25732 25733 convergence iter energy DeltaE RMS-Dens Diis-err time 25734 ---------------- ----- ----------------- --------- --------- --------- ------ 25735 d= 0,ls=0.0,diis 1 -128.8717874199 -1.29D+02 3.75D-03 4.10D-02 92.8 25736 d= 0,ls=0.0,diis 2 -128.8720851375 -2.98D-04 2.49D-03 2.87D-03 92.9 25737 d= 0,ls=0.0,diis 3 -128.8721385898 -5.35D-05 1.16D-03 2.11D-03 93.0 25738 d= 0,ls=0.0,diis 4 -128.8722914628 -1.53D-04 1.79D-06 4.45D-09 93.1 25739 d= 0,ls=0.0,diis 5 -128.8722914631 -3.41D-10 5.85D-08 5.71D-12 93.1 25740 25741 25742 Total DFT energy = -128.872291463111 25743 One electron energy = -182.441640442851 25744 Coulomb energy = 65.982333394643 25745 Exchange-Corr. energy = -12.412984414903 25746 Nuclear repulsion energy = 0.000000000000 25747 25748 Numeric. integr. density = 9.999999373954 25749 25750 Total iterative time = 0.4s 25751 25752 25753 25754 Occupations of the irreducible representations 25755 ---------------------------------------------- 25756 25757 irrep alpha beta 25758 -------- -------- -------- 25759 ag 2.0 2.0 25760 au 0.0 0.0 25761 b1g 0.0 0.0 25762 b1u 1.0 1.0 25763 b2g 0.0 0.0 25764 b2u 1.0 1.0 25765 b3g 0.0 0.0 25766 b3u 1.0 1.0 25767 25768 25769 DFT Final Molecular Orbital Analysis 25770 ------------------------------------ 25771 25772 Vector 1 Occ=2.000000D+00 E=-3.101300D+01 Symmetry=ag 25773 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 25774 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25775 ----- ------------ --------------- ----- ------------ --------------- 25776 1 0.999458 5 Ne s 25777 25778 Vector 2 Occ=2.000000D+00 E=-1.440055D+00 Symmetry=ag 25779 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 25780 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25781 ----- ------------ --------------- ----- ------------ --------------- 25782 2 0.572351 5 Ne s 3 0.510686 5 Ne s 25783 1 -0.258758 5 Ne s 25784 25785 Vector 3 Occ=2.000000D+00 E=-5.402458D-01 Symmetry=b1u 25786 MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 25787 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25788 ----- ------------ --------------- ----- ------------ --------------- 25789 6 0.804725 5 Ne pz 9 0.329868 5 Ne pz 25790 25791 Vector 4 Occ=2.000000D+00 E=-5.402437D-01 Symmetry=b3u 25792 MO Center= -9.9D-17, -6.2D-10, 4.5D-18, r^2= 3.5D-01 25793 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25794 ----- ------------ --------------- ----- ------------ --------------- 25795 4 0.804727 5 Ne px 7 0.329866 5 Ne px 25796 25797 Vector 5 Occ=2.000000D+00 E=-5.402416D-01 Symmetry=b2u 25798 MO Center= 1.4D-20, 2.6D-27, -5.2D-29, r^2= 3.5D-01 25799 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25800 ----- ------------ --------------- ----- ------------ --------------- 25801 5 0.804728 5 Ne py 8 0.329863 5 Ne py 25802 25803 Vector 6 Occ=0.000000D+00 E= 8.145800D-01 Symmetry=b1u 25804 MO Center= 2.6D-18, -2.4D-10, 4.8D-16, r^2= 1.1D+00 25805 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25806 ----- ------------ --------------- ----- ------------ --------------- 25807 9 1.076047 5 Ne pz 6 -0.786835 5 Ne pz 25808 25809 Vector 7 Occ=0.000000D+00 E= 8.145871D-01 Symmetry=b3u 25810 MO Center= 1.5D-15, -2.4D-10, -4.7D-18, r^2= 1.1D+00 25811 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25812 ----- ------------ --------------- ----- ------------ --------------- 25813 7 1.076048 5 Ne px 4 -0.786833 5 Ne px 25814 25815 Vector 8 Occ=0.000000D+00 E= 8.145942D-01 Symmetry=b2u 25816 MO Center= 6.6D-22, -7.7D-27, 1.6D-21, r^2= 1.1D+00 25817 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25818 ----- ------------ --------------- ----- ------------ --------------- 25819 8 1.076049 5 Ne py 5 -0.786831 5 Ne py 25820 25821 Vector 9 Occ=0.000000D+00 E= 1.078606D+00 Symmetry=ag 25822 MO Center= -1.4D-15, -2.8D-40, -4.8D-16, r^2= 9.3D-01 25823 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25824 ----- ------------ --------------- ----- ------------ --------------- 25825 3 2.630095 5 Ne s 2 -1.475639 5 Ne s 25826 10 -0.549765 5 Ne dxx 13 -0.549766 5 Ne dyy 25827 15 -0.549764 5 Ne dzz 25828 25829 Vector 10 Occ=0.000000D+00 E= 2.651322D+00 Symmetry=ag 25830 MO Center= 5.3D-19, -6.3D-26, 3.0D-18, r^2= 4.1D-01 25831 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25832 ----- ------------ --------------- ----- ------------ --------------- 25833 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx 25834 13 -0.258818 5 Ne dyy 25835 25836 Vector 11 Occ=0.000000D+00 E= 2.651322D+00 Symmetry=b2g 25837 MO Center= -2.6D-18, -9.7D-28, 1.3D-19, r^2= 4.1D-01 25838 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25839 ----- ------------ --------------- ----- ------------ --------------- 25840 12 1.732051 5 Ne dxz 25841 25842 Vector 12 Occ=0.000000D+00 E= 2.651324D+00 Symmetry=b3g 25843 MO Center= -8.8D-20, 2.4D-10, 1.1D-20, r^2= 4.1D-01 25844 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25845 ----- ------------ --------------- ----- ------------ --------------- 25846 14 1.732051 5 Ne dyz 25847 25848 Vector 13 Occ=0.000000D+00 E= 2.651326D+00 Symmetry=b1g 25849 MO Center= -6.7D-21, 8.5D-10, 7.7D-20, r^2= 4.1D-01 25850 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25851 ----- ------------ --------------- ----- ------------ --------------- 25852 11 1.732051 5 Ne dxy 25853 25854 Vector 14 Occ=0.000000D+00 E= 2.651326D+00 Symmetry=ag 25855 MO Center= 5.6D-18, 1.5D-40, 2.8D-18, r^2= 4.1D-01 25856 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25857 ----- ------------ --------------- ----- ------------ --------------- 25858 13 0.965924 5 Ne dyy 10 -0.707108 5 Ne dxx 25859 15 -0.258820 5 Ne dzz 25860 25861 Vector 15 Occ=0.000000D+00 E= 4.844711D+00 Symmetry=ag 25862 MO Center= 2.9D-18, -3.7D-42, -1.5D-17, r^2= 5.6D-01 25863 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 25864 ----- ------------ --------------- ----- ------------ --------------- 25865 3 2.645268 5 Ne s 10 -1.415030 5 Ne dxx 25866 13 -1.415031 5 Ne dyy 15 -1.415030 5 Ne dzz 25867 1 -0.439571 5 Ne s 2 0.397109 5 Ne s 25868 25869 25870 center of mass 25871 -------------- 25872 x = 0.00000000 y = 0.00000000 z = 0.00000000 25873 25874 moments of inertia (a.u.) 25875 ------------------ 25876 0.000000000000 0.000000000000 0.000000000000 25877 0.000000000000 0.000000000000 0.000000000000 25878 0.000000000000 0.000000000000 0.000000000000 25879 25880 Multipole analysis of the density 25881 --------------------------------- 25882 25883 L x y z total alpha beta nuclear 25884 - - - - ----- ----- ---- ------- 25885 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 25886 25887 1 1 0 0 0.000000 0.000000 0.000000 0.000000 25888 1 0 1 0 0.000000 0.000000 0.000000 0.000000 25889 1 0 0 1 0.000000 0.000000 0.000000 0.000000 25890 25891 2 2 0 0 -3.194057 -1.597029 -1.597029 0.000000 25892 2 1 1 0 0.000000 0.000000 0.000000 0.000000 25893 2 1 0 1 0.000000 0.000000 0.000000 0.000000 25894 2 0 2 0 -3.194052 -1.597026 -1.597026 0.000000 25895 2 0 1 1 0.000000 0.000000 0.000000 0.000000 25896 2 0 0 2 -3.194063 -1.597032 -1.597032 0.000000 25897 25898 int_init: cando_txs set to always be F 25899 NWChem TDDFT Module 25900 ------------------- 25901 25902 25903 General Information 25904 ------------------- 25905 No. of orbitals : 30 25906 Alpha orbitals : 15 25907 Beta orbitals : 15 25908 Alpha frozen cores : 0 25909 Beta frozen cores : 0 25910 Alpha frozen virtuals : 0 25911 Beta frozen virtuals : 0 25912 Spin multiplicity : 1 25913 Number of AO functions : 15 25914 Use of symmetry is : off 25915 Symmetry adaption is : on 25916 Schwarz screening : 0.10D-07 25917 25918 XC Information 25919 -------------- 25920 HSE03 Method XC Functional 25921 Hartree-Fock (Exact) Exchange 0.25 25922 PerdewBurkeErnzerhof Exchange Functional 1.00 25923 CAM-PBE96 Exchange Functional -0.25 25924 Perdew 1991 LDA Correlation Functional 1.00 local 25925 PerdewBurkeErnz. Correlation Functional 1.00 non-local 25926 25927 TDDFT Information 25928 ----------------- 25929 Calculation type : Tamm-Dancoff TDDFT 25930 Wavefunction type : Restricted singlets & triplets 25931 No. of electrons : 10 25932 Alpha electrons : 5 25933 Beta electrons : 5 25934 No. of roots : 1 25935 Max subspacesize : 4200 25936 Max iterations : 100 25937 Target root : 1 25938 Target symmetry : none 25939 Symmetry restriction : off 25940 Algorithm : Optimal 25941 Davidson threshold : 0.10D-03 25942 25943 Memory Information 25944 ------------------ 25945 Available GA space size is 26214175 doubles 25946 Available MA space size is 26213876 doubles 25947 Length of a trial vector is 50 25948 Algorithm : Incore multiple tensor contraction 25949 Estimated peak GA usage is 632525 doubles 25950 Estimated peak MA usage is 600 doubles 25951 25952 1 smallest eigenvalue differences (eV) 25953-------------------------------------------------------- 25954 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 25955-------------------------------------------------------- 25956 1 1 5 6 b3g -0.540 0.815 36.867 25957-------------------------------------------------------- 25958 25959 Entering Davidson iterations 25960 Restricted singlet excited states 25961 25962 Iter NTrls NConv DeltaV DeltaE Time 25963 ---- ------ ------ --------- --------- --------- 25964 1 1 0 0.15E-01 0.10+100 0.2 25965 2 2 0 0.43E-01 0.13E-02 0.2 25966 3 3 0 0.29E-03 0.30E-02 0.2 25967 4 4 1 0.31E-07 0.27E-08 0.2 25968 ---- ------ ------ --------- --------- --------- 25969 Convergence criterion met 25970 25971 Ground state ag -128.872291463111 a.u. 25972 25973 ---------------------------------------------------------------------------- 25974 Root 1 singlet b3g 1.279910993 a.u. 34.8282 eV 25975 ---------------------------------------------------------------------------- 25976 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 25977 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 25978 Transition Moments YY 0.00000 YZ 0.00066 ZZ 0.00000 25979 Dipole Oscillator Strength 0.00000 25980 25981 Occ. 3 b1u --- Virt. 8 b2u 0.70632 25982 Occ. 5 b2u --- Virt. 6 b1u -0.70789 25983 25984 Target root = 1 25985 Target symmetry = none 25986 Ground state energy = -128.872291463111 25987 Excitation energy = 1.279910992974 25988 Excited state energy = -127.592380470137 25989 25990 25991 1 smallest eigenvalue differences (eV) 25992-------------------------------------------------------- 25993 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 25994-------------------------------------------------------- 25995 1 1 5 6 b3g -0.540 0.815 36.867 25996-------------------------------------------------------- 25997 25998 Entering Davidson iterations 25999 Restricted triplet excited states 26000 26001 Iter NTrls NConv DeltaV DeltaE Time 26002 ---- ------ ------ --------- --------- --------- 26003 1 1 0 0.27E-01 0.10+100 0.2 26004 2 2 0 0.10E-01 0.26E-01 0.2 26005 3 3 0 0.35E-03 0.28E-04 0.2 26006 4 4 1 0.28E-10 0.39E-08 0.2 26007 ---- ------ ------ --------- --------- --------- 26008 Convergence criterion met 26009 26010 Ground state ag -128.872291463111 a.u. 26011 26012 ---------------------------------------------------------------------------- 26013 Root 1 triplet b3g 1.228395751 a.u. 33.4264 eV 26014 ---------------------------------------------------------------------------- 26015 Transition Moments Spin forbidden 26016 Oscillator Strength Spin forbidden 26017 26018 Occ. 3 b1u --- Virt. 8 b2u -0.70697 26019 Occ. 5 b2u --- Virt. 6 b1u -0.70723 26020 26021 Target root = 1 26022 Target symmetry = none 26023 Ground state energy = -128.872291463111 26024 Excitation energy = 1.228395750552 26025 Excited state energy = -127.643895712559 26026 26027 26028 Task times cpu: 1.9s wall: 1.9s 26029 26030 26031 NWChem Input Module 26032 ------------------- 26033 26034 26035 26036 NWChem DFT Module 26037 ----------------- 26038 26039 26040 26041 26042 Summary of "ao basis" -> "ao basis" (cartesian) 26043 ------------------------------------------------------------------------------ 26044 Tag Description Shells Functions and Types 26045 ---------------- ------------------------------ ------ --------------------- 26046 Ne user specified 6 15 3s2p1d 26047 26048 26049 Symmetry analysis of basis 26050 -------------------------- 26051 26052 ag 6 26053 au 0 26054 b1g 1 26055 b1u 2 26056 b2g 1 26057 b2u 2 26058 b3g 1 26059 b3u 2 26060 26061 int_init: cando_txs set to always be F 26062 Caching 1-el integrals 26063 26064 General Information 26065 ------------------- 26066 SCF calculation type: DFT 26067 Wavefunction type: closed shell. 26068 No. of atoms : 5 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: on 26075 Maximum number of iterations: 30 26076 This is a Direct SCF calculation. 26077 AO basis - number of functions: 15 26078 number of shells: 6 26079 Convergence on energy requested: 1.00D-06 26080 Convergence on density requested: 1.00D-05 26081 Convergence on gradient requested: 5.00D-04 26082 26083 XC Information 26084 -------------- 26085 CAM-S12g Method XC Functional 26086 Hartree-Fock (Exact) Exchange 1.000 26087 CAM-S12g(GGA-part) Exchange Functional 1.000 26088 Perdew 1991 LDA Correlation Functional 1.000 local 26089 PerdewBurkeErnz. Correlation Functional 1.000 non-local 26090 26091 Range-Separation Parameters 26092 --------------------------- 26093 Alpha : 0.00 26094 Beta : 0.34 26095 Gamma : 1.52 26096 Short-Range HF : F 26097 26098 Grid Information 26099 ---------------- 26100 Grid used for XC integration: medium 26101 Radial quadrature: Mura-Knowles 26102 Angular quadrature: Lebedev. 26103 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 26104 --- ---------- --------- --------- --------- 26105 bq 0.00 0 0.0 0 26106 Ne 0.50 49 3.0 434 26107 Grid pruning is: on 26108 Number of quadrature shells: 49 26109 Spatial weights used: Erf1 26110 26111 Convergence Information 26112 ----------------------- 26113 Convergence aids based upon iterative change in 26114 total energy or number of iterations. 26115 Levelshifting, if invoked, occurs when the 26116 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 26117 DIIS, if invoked, will attempt to extrapolate 26118 using up to (NFOCK): 10 stored Fock matrices. 26119 26120 Damping( 0%) Levelshifting(0.5) DIIS 26121 --------------- ------------------- --------------- 26122 dE on: start ASAP start 26123 dE off: 2 iters 30 iters 30 iters 26124 26125 26126 Screening Tolerance Information 26127 ------------------------------- 26128 Density screening/tol_rho: 1.00D-10 26129 AO Gaussian exp screening on grid/accAOfunc: 14 26130 CD Gaussian exp screening on grid/accCDfunc: 20 26131 XC Gaussian exp screening on grid/accXCfunc: 20 26132 Schwarz screening/accCoul: 1.00D-08 26133 26134 26135 Superposition of Atomic Density Guess 26136 ------------------------------------- 26137 26138 Sum of atomic energies: -128.50462544 26139 26140 Non-variational initial energy 26141 ------------------------------ 26142 26143 Total energy = -128.504625 26144 1-e energy = -182.542959 26145 2-e energy = 54.038334 26146 HOMO = -0.852608 26147 LUMO = 1.078252 26148 26149 26150 Symmetry analysis of molecular orbitals - initial 26151 ------------------------------------------------- 26152 26153 Numbering of irreducible representations: 26154 26155 1 ag 2 au 3 b1g 4 b1u 5 b2g 26156 6 b2u 7 b3g 8 b3u 26157 26158 Orbital symmetries: 26159 26160 1 ag 2 ag 3 b1u 4 b3u 5 b2u 26161 6 b1u 7 b3u 8 b2u 9 ag 10 ag 26162 11 b2g 12 b3g 13 b1g 14 ag 15 ag 26163 26164 Time after variat. SCF: 94.6 26165 Time prior to 1st pass: 94.6 26166 26167 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 26168 Record size in doubles = 12289 No. of grid_pts per rec = 3070 26169 Max. records in memory = 9 Max. recs in file = ********* 26170 26171 26172 Memory utilization after 1st SCF pass: 26173 Heap Space remaining (MW): 13.00 12996024 26174 Stack Space remaining (MW): 13.11 13106992 26175 26176 convergence iter energy DeltaE RMS-Dens Diis-err time 26177 ---------------- ----- ----------------- --------- --------- --------- ------ 26178 d= 0,ls=0.0,diis 1 -128.8995399636 -1.29D+02 3.86D-03 5.15D-02 94.7 26179 d= 0,ls=0.0,diis 2 -128.9000289052 -4.89D-04 1.74D-03 1.52D-03 94.8 26180 d= 0,ls=0.0,diis 3 -128.9000616469 -3.27D-05 8.10D-04 1.04D-03 94.9 26181 d= 0,ls=0.0,diis 4 -128.9001360109 -7.44D-05 5.21D-06 2.08D-08 94.9 26182 d= 0,ls=0.0,diis 5 -128.9001360126 -1.74D-09 2.84D-07 1.30D-10 95.0 26183 26184 26185 Total DFT energy = -128.900136012636 26186 One electron energy = -182.458557749526 26187 Coulomb energy = 66.001312708428 26188 Exchange-Corr. energy = -12.442890971537 26189 Nuclear repulsion energy = 0.000000000000 26190 26191 Numeric. integr. density = 9.999999376146 26192 26193 Total iterative time = 0.4s 26194 26195 26196 26197 Occupations of the irreducible representations 26198 ---------------------------------------------- 26199 26200 irrep alpha beta 26201 -------- -------- -------- 26202 ag 2.0 2.0 26203 au 0.0 0.0 26204 b1g 0.0 0.0 26205 b1u 1.0 1.0 26206 b2g 0.0 0.0 26207 b2u 1.0 1.0 26208 b3g 0.0 0.0 26209 b3u 1.0 1.0 26210 26211 26212 DFT Final Molecular Orbital Analysis 26213 ------------------------------------ 26214 26215 Vector 1 Occ=2.000000D+00 E=-3.074194D+01 Symmetry=ag 26216 MO Center= 3.3D-19, 2.9D-13, -3.6D-20, r^2= 9.5D-03 26217 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26218 ----- ------------ --------------- ----- ------------ --------------- 26219 1 0.999267 5 Ne s 26220 26221 Vector 2 Occ=2.000000D+00 E=-1.531126D+00 Symmetry=ag 26222 MO Center= -1.6D-17, -6.2D-11, -3.4D-17, r^2= 2.7D-01 26223 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26224 ----- ------------ --------------- ----- ------------ --------------- 26225 2 0.571670 5 Ne s 3 0.514194 5 Ne s 26226 1 -0.259497 5 Ne s 26227 26228 Vector 3 Occ=2.000000D+00 E=-6.153690D-01 Symmetry=b1u 26229 MO Center= -6.4D-35, 1.9D-33, 3.9D-17, r^2= 3.5D-01 26230 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26231 ----- ------------ --------------- ----- ------------ --------------- 26232 6 0.805156 5 Ne pz 9 0.329278 5 Ne pz 26233 26234 Vector 4 Occ=2.000000D+00 E=-6.153669D-01 Symmetry=b3u 26235 MO Center= 1.6D-17, 1.0D-32, -2.6D-35, r^2= 3.5D-01 26236 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26237 ----- ------------ --------------- ----- ------------ --------------- 26238 4 0.805157 5 Ne px 7 0.329276 5 Ne px 26239 26240 Vector 5 Occ=2.000000D+00 E=-6.153648D-01 Symmetry=b2u 26241 MO Center= 4.7D-18, -1.1D-10, 1.1D-17, r^2= 3.5D-01 26242 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26243 ----- ------------ --------------- ----- ------------ --------------- 26244 5 0.805159 5 Ne py 8 0.329274 5 Ne py 26245 26246 Vector 6 Occ=0.000000D+00 E= 8.699652D-01 Symmetry=b1u 26247 MO Center= -2.4D-18, -3.1D-10, -1.6D-15, r^2= 1.1D+00 26248 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26249 ----- ------------ --------------- ----- ------------ --------------- 26250 9 1.076228 5 Ne pz 6 -0.786394 5 Ne pz 26251 26252 Vector 7 Occ=0.000000D+00 E= 8.699723D-01 Symmetry=b3u 26253 MO Center= -2.3D-16, -3.1D-10, 4.6D-18, r^2= 1.1D+00 26254 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26255 ----- ------------ --------------- ----- ------------ --------------- 26256 7 1.076229 5 Ne px 4 -0.786392 5 Ne px 26257 26258 Vector 8 Occ=0.000000D+00 E= 8.699793D-01 Symmetry=b2u 26259 MO Center= 3.8D-21, -8.6D-13, 1.1D-21, r^2= 1.1D+00 26260 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26261 ----- ------------ --------------- ----- ------------ --------------- 26262 8 1.076229 5 Ne py 5 -0.786390 5 Ne py 26263 26264 Vector 9 Occ=0.000000D+00 E= 1.135500D+00 Symmetry=ag 26265 MO Center= 2.2D-16, -3.5D-10, 1.6D-15, r^2= 9.3D-01 26266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26267 ----- ------------ --------------- ----- ------------ --------------- 26268 3 2.641275 5 Ne s 2 -1.474262 5 Ne s 26269 10 -0.555935 5 Ne dxx 13 -0.555936 5 Ne dyy 26270 15 -0.555933 5 Ne dzz 26271 26272 Vector 10 Occ=0.000000D+00 E= 2.723682D+00 Symmetry=ag 26273 MO Center= 9.8D-19, 3.8D-11, -1.2D-17, r^2= 4.1D-01 26274 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26275 ----- ------------ --------------- ----- ------------ --------------- 26276 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx 26277 13 -0.258818 5 Ne dyy 26278 26279 Vector 11 Occ=0.000000D+00 E= 2.723682D+00 Symmetry=b2g 26280 MO Center= 2.4D-18, 1.2D-34, -4.6D-18, r^2= 4.1D-01 26281 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26282 ----- ------------ --------------- ----- ------------ --------------- 26283 12 1.732051 5 Ne dxz 26284 26285 Vector 12 Occ=0.000000D+00 E= 2.723684D+00 Symmetry=b3g 26286 MO Center= -1.1D-27, 3.1D-10, -1.1D-17, r^2= 4.1D-01 26287 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26288 ----- ------------ --------------- ----- ------------ --------------- 26289 14 1.732051 5 Ne dyz 26290 26291 Vector 13 Occ=0.000000D+00 E= 2.723686D+00 Symmetry=b1g 26292 MO Center= -5.4D-18, 3.1D-10, -1.4D-27, r^2= 4.1D-01 26293 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26294 ----- ------------ --------------- ----- ------------ --------------- 26295 11 1.732051 5 Ne dxy 26296 26297 Vector 14 Occ=0.000000D+00 E= 2.723686D+00 Symmetry=ag 26298 MO Center= 1.1D-17, 4.8D-10, 1.5D-18, r^2= 4.1D-01 26299 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26300 ----- ------------ --------------- ----- ------------ --------------- 26301 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx 26302 15 -0.258820 5 Ne dzz 26303 26304 Vector 15 Occ=0.000000D+00 E= 4.918170D+00 Symmetry=ag 26305 MO Center= -2.1D-18, 5.2D-12, 1.9D-17, r^2= 5.5D-01 26306 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26307 ----- ------------ --------------- ----- ------------ --------------- 26308 3 2.633422 5 Ne s 10 -1.412623 5 Ne dxx 26309 13 -1.412624 5 Ne dyy 15 -1.412622 5 Ne dzz 26310 1 -0.439581 5 Ne s 2 0.403151 5 Ne s 26311 26312 26313 center of mass 26314 -------------- 26315 x = 0.00000000 y = 0.00000000 z = 0.00000000 26316 26317 moments of inertia (a.u.) 26318 ------------------ 26319 0.000000000000 0.000000000000 0.000000000000 26320 0.000000000000 0.000000000000 0.000000000000 26321 0.000000000000 0.000000000000 0.000000000000 26322 26323 Multipole analysis of the density 26324 --------------------------------- 26325 26326 L x y z total alpha beta nuclear 26327 - - - - ----- ----- ---- ------- 26328 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 26329 26330 1 1 0 0 0.000000 0.000000 0.000000 0.000000 26331 1 0 1 0 0.000000 0.000000 0.000000 0.000000 26332 1 0 0 1 0.000000 0.000000 0.000000 0.000000 26333 26334 2 2 0 0 -3.191507 -1.595754 -1.595754 0.000000 26335 2 1 1 0 0.000000 0.000000 0.000000 0.000000 26336 2 1 0 1 0.000000 0.000000 0.000000 0.000000 26337 2 0 2 0 -3.191502 -1.595751 -1.595751 0.000000 26338 2 0 1 1 0.000000 0.000000 0.000000 0.000000 26339 2 0 0 2 -3.191513 -1.595756 -1.595756 0.000000 26340 26341 int_init: cando_txs set to always be F 26342 NWChem TDDFT Module 26343 ------------------- 26344 26345 26346 General Information 26347 ------------------- 26348 No. of orbitals : 30 26349 Alpha orbitals : 15 26350 Beta orbitals : 15 26351 Alpha frozen cores : 0 26352 Beta frozen cores : 0 26353 Alpha frozen virtuals : 0 26354 Beta frozen virtuals : 0 26355 Spin multiplicity : 1 26356 Number of AO functions : 15 26357 Use of symmetry is : off 26358 Symmetry adaption is : on 26359 Schwarz screening : 0.10D-07 26360 26361 XC Information 26362 -------------- 26363 CAM-S12g Method XC Functional 26364 Hartree-Fock (Exact) Exchange 1.00 26365 CAM-S12g(GGA-part) Exchange Functional 1.00 26366 Perdew 1991 LDA Correlation Functional 1.00 local 26367 PerdewBurkeErnz. Correlation Functional 1.00 non-local 26368 26369 TDDFT Information 26370 ----------------- 26371 Calculation type : Tamm-Dancoff TDDFT 26372 Wavefunction type : Restricted singlets & triplets 26373 No. of electrons : 10 26374 Alpha electrons : 5 26375 Beta electrons : 5 26376 No. of roots : 1 26377 Max subspacesize : 4200 26378 Max iterations : 100 26379 Target root : 1 26380 Target symmetry : none 26381 Symmetry restriction : off 26382 Algorithm : Optimal 26383 Davidson threshold : 0.10D-03 26384 26385 Memory Information 26386 ------------------ 26387 Available GA space size is 26214175 doubles 26388 Available MA space size is 26213876 doubles 26389 Length of a trial vector is 50 26390 Algorithm : Incore multiple tensor contraction 26391 Estimated peak GA usage is 632525 doubles 26392 Estimated peak MA usage is 600 doubles 26393 26394 1 smallest eigenvalue differences (eV) 26395-------------------------------------------------------- 26396 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 26397-------------------------------------------------------- 26398 1 1 5 6 b3g -0.615 0.870 40.418 26399-------------------------------------------------------- 26400 26401 Entering Davidson iterations 26402 Restricted singlet excited states 26403 26404 Iter NTrls NConv DeltaV DeltaE Time 26405 ---- ------ ------ --------- --------- --------- 26406 1 1 0 0.20E-01 0.10+100 0.2 26407 2 2 0 0.44E-01 0.14E-02 0.2 26408 3 3 0 0.22E-02 0.61E-02 0.2 26409 4 4 1 0.11E-08 0.15E-06 0.2 26410 ---- ------ ------ --------- --------- --------- 26411 Convergence criterion met 26412 26413 Ground state ag -128.900136012636 a.u. 26414 26415 ---------------------------------------------------------------------------- 26416 Root 1 singlet b3g 1.287677161 a.u. 35.0395 eV 26417 ---------------------------------------------------------------------------- 26418 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 26419 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 26420 Transition Moments YY 0.00000 YZ 0.00038 ZZ 0.00000 26421 Dipole Oscillator Strength 0.00000 26422 26423 Occ. 3 b1u --- Virt. 8 b2u 0.70666 26424 Occ. 5 b2u --- Virt. 6 b1u -0.70756 26425 26426 Target root = 1 26427 Target symmetry = none 26428 Ground state energy = -128.900136012636 26429 Excitation energy = 1.287677160965 26430 Excited state energy = -127.612458851671 26431 26432 26433 1 smallest eigenvalue differences (eV) 26434-------------------------------------------------------- 26435 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 26436-------------------------------------------------------- 26437 1 1 5 6 b3g -0.615 0.870 40.418 26438-------------------------------------------------------- 26439 26440 Entering Davidson iterations 26441 Restricted triplet excited states 26442 26443 Iter NTrls NConv DeltaV DeltaE Time 26444 ---- ------ ------ --------- --------- --------- 26445 1 1 0 0.23E-01 0.10+100 0.2 26446 2 2 0 0.23E-01 0.22E-01 0.2 26447 3 3 0 0.17E-02 0.98E-04 0.2 26448 4 4 1 0.18E-09 0.97E-07 0.2 26449 ---- ------ ------ --------- --------- --------- 26450 Convergence criterion met 26451 26452 Ground state ag -128.900136012636 a.u. 26453 26454 ---------------------------------------------------------------------------- 26455 Root 1 triplet b3g 1.242625598 a.u. 33.8136 eV 26456 ---------------------------------------------------------------------------- 26457 Transition Moments Spin forbidden 26458 Oscillator Strength Spin forbidden 26459 26460 Occ. 3 b1u --- Virt. 8 b2u -0.70696 26461 Occ. 5 b2u --- Virt. 6 b1u -0.70726 26462 26463 Target root = 1 26464 Target symmetry = none 26465 Ground state energy = -128.900136012636 26466 Excitation energy = 1.242625597956 26467 Excited state energy = -127.657510414679 26468 26469 26470 Task times cpu: 1.8s wall: 1.8s 26471 26472 26473 NWChem Input Module 26474 ------------------- 26475 26476 26477 26478 NWChem DFT Module 26479 ----------------- 26480 26481 26482 26483 26484 Summary of "ao basis" -> "ao basis" (cartesian) 26485 ------------------------------------------------------------------------------ 26486 Tag Description Shells Functions and Types 26487 ---------------- ------------------------------ ------ --------------------- 26488 Ne user specified 6 15 3s2p1d 26489 26490 26491 Symmetry analysis of basis 26492 -------------------------- 26493 26494 ag 6 26495 au 0 26496 b1g 1 26497 b1u 2 26498 b2g 1 26499 b2u 2 26500 b3g 1 26501 b3u 2 26502 26503 int_init: cando_txs set to always be F 26504 Caching 1-el integrals 26505 26506 General Information 26507 ------------------- 26508 SCF calculation type: DFT 26509 Wavefunction type: closed shell. 26510 No. of atoms : 5 26511 No. of electrons : 10 26512 Alpha electrons : 5 26513 Beta electrons : 5 26514 Charge : 0 26515 Spin multiplicity: 1 26516 Use of symmetry is: off; symmetry adaption is: on 26517 Maximum number of iterations: 30 26518 This is a Direct SCF calculation. 26519 AO basis - number of functions: 15 26520 number of shells: 6 26521 Convergence on energy requested: 1.00D-06 26522 Convergence on density requested: 1.00D-05 26523 Convergence on gradient requested: 5.00D-04 26524 26525 XC Information 26526 -------------- 26527 CAM-S12h Method XC Functional 26528 Hartree-Fock (Exact) Exchange 1.000 26529 CAM-S12h(GGA-part) Exchange Functional 1.000 26530 Perdew 1991 LDA Correlation Functional 1.000 local 26531 PerdewBurkeErnz. Correlation Functional 1.000 non-local 26532 26533 Range-Separation Parameters 26534 --------------------------- 26535 Alpha : 0.25 26536 Beta : 0.11 26537 Gamma : 0.49 26538 Short-Range HF : F 26539 26540 Grid Information 26541 ---------------- 26542 Grid used for XC integration: medium 26543 Radial quadrature: Mura-Knowles 26544 Angular quadrature: Lebedev. 26545 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 26546 --- ---------- --------- --------- --------- 26547 bq 0.00 0 0.0 0 26548 Ne 0.50 49 3.0 434 26549 Grid pruning is: on 26550 Number of quadrature shells: 49 26551 Spatial weights used: Erf1 26552 26553 Convergence Information 26554 ----------------------- 26555 Convergence aids based upon iterative change in 26556 total energy or number of iterations. 26557 Levelshifting, if invoked, occurs when the 26558 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 26559 DIIS, if invoked, will attempt to extrapolate 26560 using up to (NFOCK): 10 stored Fock matrices. 26561 26562 Damping( 0%) Levelshifting(0.5) DIIS 26563 --------------- ------------------- --------------- 26564 dE on: start ASAP start 26565 dE off: 2 iters 30 iters 30 iters 26566 26567 26568 Screening Tolerance Information 26569 ------------------------------- 26570 Density screening/tol_rho: 1.00D-10 26571 AO Gaussian exp screening on grid/accAOfunc: 14 26572 CD Gaussian exp screening on grid/accCDfunc: 20 26573 XC Gaussian exp screening on grid/accXCfunc: 20 26574 Schwarz screening/accCoul: 1.00D-08 26575 26576 26577 Superposition of Atomic Density Guess 26578 ------------------------------------- 26579 26580 Sum of atomic energies: -128.50462544 26581 26582 Non-variational initial energy 26583 ------------------------------ 26584 26585 Total energy = -128.504625 26586 1-e energy = -182.542959 26587 2-e energy = 54.038334 26588 HOMO = -0.852608 26589 LUMO = 1.078252 26590 26591 26592 Symmetry analysis of molecular orbitals - initial 26593 ------------------------------------------------- 26594 26595 Numbering of irreducible representations: 26596 26597 1 ag 2 au 3 b1g 4 b1u 5 b2g 26598 6 b2u 7 b3g 8 b3u 26599 26600 Orbital symmetries: 26601 26602 1 ag 2 ag 3 b1u 4 b3u 5 b2u 26603 6 b1u 7 b3u 8 b2u 9 ag 10 ag 26604 11 b2g 12 b3g 13 b1g 14 ag 15 ag 26605 26606 Time after variat. SCF: 96.5 26607 Time prior to 1st pass: 96.5 26608 26609 Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 26610 Record size in doubles = 12289 No. of grid_pts per rec = 3070 26611 Max. records in memory = 9 Max. recs in file = ********* 26612 26613 26614 Memory utilization after 1st SCF pass: 26615 Heap Space remaining (MW): 13.00 12996024 26616 Stack Space remaining (MW): 13.11 13106992 26617 26618 convergence iter energy DeltaE RMS-Dens Diis-err time 26619 ---------------- ----- ----------------- --------- --------- --------- ------ 26620 d= 0,ls=0.0,diis 1 -128.9180062019 -1.29D+02 4.45D-03 2.92D-02 96.5 26621 d= 0,ls=0.0,diis 2 -128.9183226102 -3.16D-04 2.35D-03 3.56D-03 96.6 26622 d= 0,ls=0.0,diis 3 -128.9184796481 -1.57D-04 9.11D-04 1.30D-03 96.7 26623 d= 0,ls=0.0,diis 4 -128.9185730480 -9.34D-05 5.23D-06 4.43D-08 96.8 26624 d= 0,ls=0.0,diis 5 -128.9185730511 -3.10D-09 7.85D-08 9.75D-12 96.9 26625 26626 26627 Total DFT energy = -128.918573051139 26628 One electron energy = -182.410206930218 26629 Coulomb energy = 65.947561232180 26630 Exchange-Corr. energy = -12.455927353102 26631 Nuclear repulsion energy = 0.000000000000 26632 26633 Numeric. integr. density = 9.999999368888 26634 26635 Total iterative time = 0.4s 26636 26637 26638 26639 Occupations of the irreducible representations 26640 ---------------------------------------------- 26641 26642 irrep alpha beta 26643 -------- -------- -------- 26644 ag 2.0 2.0 26645 au 0.0 0.0 26646 b1g 0.0 0.0 26647 b1u 1.0 1.0 26648 b2g 0.0 0.0 26649 b2u 1.0 1.0 26650 b3g 0.0 0.0 26651 b3u 1.0 1.0 26652 26653 26654 DFT Final Molecular Orbital Analysis 26655 ------------------------------------ 26656 26657 Vector 1 Occ=2.000000D+00 E=-3.109816D+01 Symmetry=ag 26658 MO Center= -5.6D-20, 2.8D-13, -1.1D-19, r^2= 9.5D-03 26659 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26660 ----- ------------ --------------- ----- ------------ --------------- 26661 1 0.999702 5 Ne s 26662 26663 Vector 2 Occ=2.000000D+00 E=-1.523528D+00 Symmetry=ag 26664 MO Center= -1.9D-17, -6.0D-11, -2.8D-17, r^2= 2.7D-01 26665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26666 ----- ------------ --------------- ----- ------------ --------------- 26667 2 0.573146 5 Ne s 3 0.512891 5 Ne s 26668 1 -0.258964 5 Ne s 26669 26670 Vector 3 Occ=2.000000D+00 E=-6.093295D-01 Symmetry=b1u 26671 MO Center= -3.8D-18, -1.1D-10, 9.9D-17, r^2= 3.5D-01 26672 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26673 ----- ------------ --------------- ----- ------------ --------------- 26674 6 0.803735 5 Ne pz 9 0.331221 5 Ne pz 26675 26676 Vector 4 Occ=2.000000D+00 E=-6.093274D-01 Symmetry=b3u 26677 MO Center= 5.7D-17, -1.3D-10, 4.0D-18, r^2= 3.5D-01 26678 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26679 ----- ------------ --------------- ----- ------------ --------------- 26680 4 0.803736 5 Ne px 7 0.331219 5 Ne px 26681 26682 Vector 5 Occ=2.000000D+00 E=-6.093253D-01 Symmetry=b2u 26683 MO Center= -4.8D-18, -9.9D-11, 8.4D-18, r^2= 3.5D-01 26684 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26685 ----- ------------ --------------- ----- ------------ --------------- 26686 5 0.803738 5 Ne py 8 0.331216 5 Ne py 26687 26688 Vector 6 Occ=0.000000D+00 E= 8.686517D-01 Symmetry=b1u 26689 MO Center= -2.2D-34, -1.6D-34, -5.1D-18, r^2= 1.1D+00 26690 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26691 ----- ------------ --------------- ----- ------------ --------------- 26692 9 1.075632 5 Ne pz 6 -0.787846 5 Ne pz 26693 26694 Vector 7 Occ=0.000000D+00 E= 8.686588D-01 Symmetry=b3u 26695 MO Center= 3.7D-16, -3.0D-10, 3.7D-18, r^2= 1.1D+00 26696 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26697 ----- ------------ --------------- ----- ------------ --------------- 26698 7 1.075632 5 Ne px 4 -0.787844 5 Ne px 26699 26700 Vector 8 Occ=0.000000D+00 E= 8.686658D-01 Symmetry=b2u 26701 MO Center= 1.4D-22, -8.9D-13, -4.3D-28, r^2= 1.1D+00 26702 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26703 ----- ------------ --------------- ----- ------------ --------------- 26704 8 1.075633 5 Ne py 5 -0.787843 5 Ne py 26705 26706 Vector 9 Occ=0.000000D+00 E= 1.129118D+00 Symmetry=ag 26707 MO Center= -3.7D-16, -3.6D-10, -4.2D-17, r^2= 9.3D-01 26708 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26709 ----- ------------ --------------- ----- ------------ --------------- 26710 3 2.637176 5 Ne s 2 -1.474450 5 Ne s 26711 10 -0.553487 5 Ne dxx 13 -0.553489 5 Ne dyy 26712 15 -0.553486 5 Ne dzz 26713 26714 Vector 10 Occ=0.000000D+00 E= 2.720294D+00 Symmetry=ag 26715 MO Center= -1.9D-17, 3.8D-11, -3.1D-17, r^2= 4.1D-01 26716 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26717 ----- ------------ --------------- ----- ------------ --------------- 26718 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx 26719 13 -0.258818 5 Ne dyy 26720 26721 Vector 11 Occ=0.000000D+00 E= 2.720294D+00 Symmetry=b2g 26722 MO Center= 3.9D-18, -9.7D-27, -7.7D-18, r^2= 4.1D-01 26723 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26724 ----- ------------ --------------- ----- ------------ --------------- 26725 12 1.732051 5 Ne dxz 26726 26727 Vector 12 Occ=0.000000D+00 E= 2.720296D+00 Symmetry=b3g 26728 MO Center= -4.7D-20, 1.1D-10, -8.3D-18, r^2= 4.1D-01 26729 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26730 ----- ------------ --------------- ----- ------------ --------------- 26731 14 1.732051 5 Ne dyz 26732 26733 Vector 13 Occ=0.000000D+00 E= 2.720298D+00 Symmetry=b1g 26734 MO Center= 4.8D-18, 4.3D-10, 3.6D-20, r^2= 4.1D-01 26735 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26736 ----- ------------ --------------- ----- ------------ --------------- 26737 11 1.732051 5 Ne dxy 26738 26739 Vector 14 Occ=0.000000D+00 E= 2.720298D+00 Symmetry=ag 26740 MO Center= -2.7D-17, 4.8D-10, 7.5D-18, r^2= 4.1D-01 26741 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26742 ----- ------------ --------------- ----- ------------ --------------- 26743 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx 26744 15 -0.258820 5 Ne dzz 26745 26746 Vector 15 Occ=0.000000D+00 E= 4.919086D+00 Symmetry=ag 26747 MO Center= 3.4D-18, 4.0D-12, -7.2D-21, r^2= 5.5D-01 26748 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 26749 ----- ------------ --------------- ----- ------------ --------------- 26750 3 2.637779 5 Ne s 10 -1.413582 5 Ne dxx 26751 13 -1.413583 5 Ne dyy 15 -1.413582 5 Ne dzz 26752 1 -0.438905 5 Ne s 2 0.400375 5 Ne s 26753 26754 26755 center of mass 26756 -------------- 26757 x = 0.00000000 y = 0.00000000 z = 0.00000000 26758 26759 moments of inertia (a.u.) 26760 ------------------ 26761 0.000000000000 0.000000000000 0.000000000000 26762 0.000000000000 0.000000000000 0.000000000000 26763 0.000000000000 0.000000000000 0.000000000000 26764 26765 Multipole analysis of the density 26766 --------------------------------- 26767 26768 L x y z total alpha beta nuclear 26769 - - - - ----- ----- ---- ------- 26770 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 26771 26772 1 1 0 0 0.000000 0.000000 0.000000 0.000000 26773 1 0 1 0 0.000000 0.000000 0.000000 0.000000 26774 1 0 0 1 0.000000 0.000000 0.000000 0.000000 26775 26776 2 2 0 0 -3.201132 -1.600566 -1.600566 0.000000 26777 2 1 1 0 0.000000 0.000000 0.000000 0.000000 26778 2 1 0 1 0.000000 0.000000 0.000000 0.000000 26779 2 0 2 0 -3.201127 -1.600563 -1.600563 0.000000 26780 2 0 1 1 0.000000 0.000000 0.000000 0.000000 26781 2 0 0 2 -3.201138 -1.600569 -1.600569 0.000000 26782 26783 int_init: cando_txs set to always be F 26784 NWChem TDDFT Module 26785 ------------------- 26786 26787 26788 General Information 26789 ------------------- 26790 No. of orbitals : 30 26791 Alpha orbitals : 15 26792 Beta orbitals : 15 26793 Alpha frozen cores : 0 26794 Beta frozen cores : 0 26795 Alpha frozen virtuals : 0 26796 Beta frozen virtuals : 0 26797 Spin multiplicity : 1 26798 Number of AO functions : 15 26799 Use of symmetry is : off 26800 Symmetry adaption is : on 26801 Schwarz screening : 0.10D-07 26802 26803 XC Information 26804 -------------- 26805 CAM-S12h Method XC Functional 26806 Hartree-Fock (Exact) Exchange 1.00 26807 CAM-S12h(GGA-part) Exchange Functional 1.00 26808 Perdew 1991 LDA Correlation Functional 1.00 local 26809 PerdewBurkeErnz. Correlation Functional 1.00 non-local 26810 26811 TDDFT Information 26812 ----------------- 26813 Calculation type : Tamm-Dancoff TDDFT 26814 Wavefunction type : Restricted singlets & triplets 26815 No. of electrons : 10 26816 Alpha electrons : 5 26817 Beta electrons : 5 26818 No. of roots : 1 26819 Max subspacesize : 4200 26820 Max iterations : 100 26821 Target root : 1 26822 Target symmetry : none 26823 Symmetry restriction : off 26824 Algorithm : Optimal 26825 Davidson threshold : 0.10D-03 26826 26827 Memory Information 26828 ------------------ 26829 Available GA space size is 26214175 doubles 26830 Available MA space size is 26213876 doubles 26831 Length of a trial vector is 50 26832 Algorithm : Incore multiple tensor contraction 26833 Estimated peak GA usage is 632525 doubles 26834 Estimated peak MA usage is 600 doubles 26835 26836 1 smallest eigenvalue differences (eV) 26837-------------------------------------------------------- 26838 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 26839-------------------------------------------------------- 26840 1 1 5 6 b3g -0.609 0.869 40.218 26841-------------------------------------------------------- 26842 26843 Entering Davidson iterations 26844 Restricted singlet excited states 26845 26846 Iter NTrls NConv DeltaV DeltaE Time 26847 ---- ------ ------ --------- --------- --------- 26848 1 1 0 0.17E-01 0.10+100 0.2 26849 2 2 0 0.46E-01 0.14E-02 0.2 26850 3 3 0 0.99E-03 0.57E-02 0.2 26851 4 4 1 0.16E-08 0.30E-07 0.2 26852 ---- ------ ------ --------- --------- --------- 26853 Convergence criterion met 26854 26855 Ground state ag -128.918573051139 a.u. 26856 26857 ---------------------------------------------------------------------------- 26858 Root 1 singlet b3g 1.280114714 a.u. 34.8337 eV 26859 ---------------------------------------------------------------------------- 26860 Transition Moments X 0.00000 Y 0.00000 Z 0.00000 26861 Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 26862 Transition Moments YY 0.00000 YZ 0.00040 ZZ 0.00000 26863 Dipole Oscillator Strength 0.00000 26864 26865 Occ. 3 b1u --- Virt. 8 b2u 0.70663 26866 Occ. 5 b2u --- Virt. 6 b1u -0.70758 26867 26868 Target root = 1 26869 Target symmetry = none 26870 Ground state energy = -128.918573051139 26871 Excitation energy = 1.280114713694 26872 Excited state energy = -127.638458337446 26873 26874 26875 1 smallest eigenvalue differences (eV) 26876-------------------------------------------------------- 26877 No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) 26878-------------------------------------------------------- 26879 1 1 5 6 b3g -0.609 0.869 40.218 26880-------------------------------------------------------- 26881 26882 Entering Davidson iterations 26883 Restricted triplet excited states 26884 26885 Iter NTrls NConv DeltaV DeltaE Time 26886 ---- ------ ------ --------- --------- --------- 26887 1 1 0 0.24E-01 0.10+100 0.2 26888 2 2 0 0.36E-01 0.23E-01 0.2 26889 3 3 0 0.22E-02 0.31E-03 0.2 26890 4 4 1 0.17E-09 0.16E-06 0.2 26891 ---- ------ ------ --------- --------- --------- 26892 Convergence criterion met 26893 26894 Ground state ag -128.918573051139 a.u. 26895 26896 ---------------------------------------------------------------------------- 26897 Root 1 triplet b3g 1.234095986 a.u. 33.5815 eV 26898 ---------------------------------------------------------------------------- 26899 Transition Moments Spin forbidden 26900 Oscillator Strength Spin forbidden 26901 26902 Occ. 3 b1u --- Virt. 8 b2u -0.70696 26903 Occ. 5 b2u --- Virt. 6 b1u -0.70725 26904 26905 Target root = 1 26906 Target symmetry = none 26907 Ground state energy = -128.918573051139 26908 Excitation energy = 1.234095986103 26909 Excited state energy = -127.684477065037 26910 26911 26912 Task times cpu: 1.8s wall: 1.8s 26913 Summary of allocated global arrays 26914----------------------------------- 26915 No active global arrays 26916 26917 26918 26919 GA Statistics for process 0 26920 ------------------------------ 26921 26922 create destroy get put acc scatter gather read&inc 26923calls: 2.15e+04 2.15e+04 1.55e+06 1.79e+05 3.10e+05 1601 0 3.07e+04 26924number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 26925bytes total: 2.53e+08 3.62e+07 7.85e+07 2.88e+06 0.00e+00 2.46e+05 26926bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 26927Max memory consumed for GA by this process: 3383800 bytes 26928MA_summarize_allocated_blocks: starting scan ... 26929MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 26930MA usage statistics: 26931 26932 allocation statistics: 26933 heap stack 26934 ---- ----- 26935 current number of blocks 0 0 26936 maximum number of blocks 24 48 26937 current total bytes 0 0 26938 maximum total bytes 1944840 22510312 26939 maximum total K-bytes 1945 22511 26940 maximum total M-bytes 2 23 26941 26942 26943 NWChem Input Module 26944 ------------------- 26945 26946 26947 26948 26949 26950 CITATION 26951 -------- 26952 Please cite the following reference when publishing 26953 results obtained with NWChem: 26954 26955 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 26956 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 26957 E. Apra, T.L. Windus, W.A. de Jong 26958 "NWChem: a comprehensive and scalable open-source 26959 solution for large scale molecular simulations" 26960 Comput. Phys. Commun. 181, 1477 (2010) 26961 doi:10.1016/j.cpc.2010.04.018 26962 26963 AUTHORS & CONTRIBUTORS 26964 ---------------------- 26965 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 26966 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 26967 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, 26968 F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin, 26969 P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, 26970 R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, 26971 V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 26972 L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, 26973 L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, 26974 K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, 26975 D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, 26976 K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, 26977 B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, 26978 B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, 26979 G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, 26980 Z. Zhang. 26981 26982 Total times cpu: 98.3s wall: 98.8s 26983