----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:30:08 EDT 2013 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sdb1 709627400 192665404 480333396 29% /mnt/disk2 GAMESS temporary binary files will be written to /mnt/disk2/nikita/scr GAMESS supplementary output files will be written to /mnt/disk2/nikita/scr Copying input file exam38.inp to your run's scratch directory... cp tests/standard/exam38.inp /mnt/disk2/nikita/scr/exam38.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam38 -ddi 1 1 PaulDirac -scr /mnt/disk2/nikita/scr Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /mnt/disk2/nikita/gamess/gamess.00.x exam38 ****************************************************** * GAMESS VERSION = 1 MAY 2013 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT INTEL VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, WEI LI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Thu Jun 20 13:30:08 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM 38. INPUT CARD>! Analytic gradients for Model Core Potentials (MCP), INPUT CARD>! with a DZP quality basis, for BiCl3. Model Core INPUT CARD>! Potentials account for scalar relativity effects, INPUT CARD>! and preserve all valence orbital radial nodes. INPUT CARD>! INPUT CARD>! The latter point stands in contrast to the INPUT CARD>! Effective Core Potential (ECP) pseudopotentials. INPUT CARD>! INPUT CARD>! FINAL RHF E= -116.3966190315, RMS grad= 0.0053955 INPUT CARD>! FINAL RHF E= -116.3972798614, RMS grad= 0.0036800 INPUT CARD>! FINAL RHF E= -116.3976422730, RMS grad= 0.0014247 INPUT CARD>! FINAL RHF E= -116.3976891702, RMS grad= 0.0001137 INPUT CARD>! FINAL RHF E= -116.3976900826, RMS grad= 0.0000485 INPUT CARD>! FINAL RHF E= -116.3976902409, RMS grad= 0.0000001 INPUT CARD>! INPUT CARD> $contrl scftyp=rhf runtyp=optimize pp=mcp ispher=1 INPUT CARD> coord=zmt nzvar=6 $end INPUT CARD> $system timlim=5 mwords=2 $end INPUT CARD> $basis gbasis=mcp-dzp $end INPUT CARD> $statpt opttol=1.0d-5 $end INPUT CARD> $data INPUT CARD>BiCl3 INPUT CARD>Cnv 3 INPUT CARD> INPUT CARD>Bi INPUT CARD>Cl 1 rBiCl INPUT CARD>Cl 1 rBiCl 2 aClBiCl INPUT CARD>Cl 1 rBiCl 2 aClBiCl 3 aClBiCl +1 INPUT CARD> INPUT CARD>rBiCl=2.48 INPUT CARD>aClBiCl=99.0 INPUT CARD> $end 2000000 WORDS OF MEMORY AVAILABLE $BASIS REQUESTS READING THE "MCP-DZP " BASIS SET FROM AN EXTERNAL FILE RUN TITLE --------- BiCl3 THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 3 YOUR FULLY SUBSTITUTED Z-MATRIX IS BI CL 1 2.4800000 CL 1 2.4800000 2 99.0000 CL 1 2.4800000 2 99.0000 3 99.0000 1 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 347.108 IYY= 347.108 IZZ= 497.434 THE EXTERNAL BASIS SET FILE BEING READ IS "/mnt/disk2/nikita/gamess/auxdata/MCP/MCP-DZP" *** WARNING! ATOM 1 SHELL 1 TYPE S HAS NORMALIZATION 1.31210905 *** WARNING! ATOM 1 SHELL 3 TYPE S HAS NORMALIZATION 1.26026823 *** WARNING! ATOM 1 SHELL 4 TYPE P HAS NORMALIZATION 2.92283493 *** WARNING! ATOM 1 SHELL 6 TYPE P HAS NORMALIZATION 1.56318048 *** WARNING! ATOM 2 SHELL 9 TYPE S HAS NORMALIZATION 1.43542385 *** WARNING! ATOM 2 SHELL 11 TYPE P HAS NORMALIZATION 1.59910648 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z BI 83.0 0.0000000000 0.0000000000 0.7496163096 CL 17.0 2.0574789678 -3.5636581077 -1.4932825094 CL 17.0 2.0574789678 3.5636581077 -1.4932825094 CL 17.0 -4.1149579356 0.0000000000 -1.4932825094 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 BI 2 CL 3 CL 4 CL 1 BI 0.0000000 2.4800000 * 2.4800000 * 2.4800000 * 2 CL 2.4800000 * 0.0000000 3.7716136 3.7716136 3 CL 2.4800000 * 3.7716136 0.0000000 3.7716136 4 CL 2.4800000 * 3.7716136 3.7716136 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) BI 1 S 1 5462.3556000 -0.028611062662 1 S 2 165.4015000 0.124131158125 1 S 3 36.9771060 -0.326602311878 1 S 4 7.1892336 0.695514236102 1 S 5 1.9032417 -0.659353560393 1 S 6 1.0203835 -0.661598578976 2 S 7 0.3175052 1.000000000000 3 S 8 0.1541883 0.774291032216 3 S 9 0.0688121 0.246911878122 4 P 10 601.0997700 0.047779290259 4 P 11 45.1958310 -0.196664701726 4 P 12 9.7074724 0.503958413134 4 P 13 1.9440737 -0.649678394376 4 P 14 1.1873132 -0.482102038122 5 P 15 0.2425512 1.000000000000 6 P 16 0.1034533 0.795919756611 6 P 17 0.0441151 0.241397271217 7 D 18 334.8962900 0.028088501239 7 D 19 89.7887650 0.128944005689 7 D 20 14.9632700 -0.149485406595 7 D 21 9.4008471 -0.215855409523 7 D 22 1.9070705 0.513147622638 7 D 23 0.7894530 0.485225821407 7 D 24 0.2980434 0.147342006500 8 D 25 1.7178100 -0.073533951228 8 D 26 0.2832380 0.649394569281 8 D 27 0.1123080 0.447441703229 CL 19 S 28 104.9788900 0.016125982128 19 S 29 3.5078200 -0.754344801498 19 S 30 0.4438040 1.138426040767 20 S 31 0.1627530 1.000000000000 21 P 32 37.7868500 -0.108544149828 21 P 33 7.4179980 -0.351806304572 21 P 34 0.5667653 0.982422101443 22 P 35 0.1600164 1.000000000000 23 D 36 6.1293380 0.038978993459 23 D 37 1.0242960 0.479679919505 23 D 38 0.3400060 0.626641894844 TOTAL NUMBER OF BASIS SET SHELLS = 23 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 66 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. NUMBER OF ELECTRONS = 134 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 67 NUMBER OF OCCUPIED ORBITALS (BETA ) = 67 TOTAL NUMBER OF ATOMS = 4 THE NUCLEAR REPULSION ENERGY IS 1024.8734143289 NOTE THIS RUN IS USING CORE POTENTIALS, AND THE NUMBER OF ELECTRONS, OCCUPIED ORBITALS, AND NUCLEAR REPULSION ENERGY WILL BE ADJUSTED BELOW AFTER REMOVAL OF THE CORE CHARGES. $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 6 COORD =ZMT PP =MCP RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= 1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 2000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 2000000 WORDS. TIMLIM= 5.00 MINUTES, OR 0.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- MODEL-POTENTIALS ---------------- BI MCP-DZP ******************************************************************************* * Element : Bi * Basis : MCP segmented (612/512/73) * Effective Charge : 15.0 * Term : 4S Valence configuration : 1s(2)2p(3) * SCF energy : -71.76783515 a.u. * Valence Correlation energy : -0.04966287 a.u. * References * Authors : E. Miyoshi, Y. Sakai, K. Tanaka, M. Masamura, [inner and valence s * Journal : J. Mol. Struct. (THEOCHEM), 451, 73-79 (1998) * Authors : T. Noro, M. Sekiya, Y. Osanai, E. Miyoshi, T. Koga, [valence corre * Journal : J. Chem. Phys. 119, 5142 (2003) ******************************************************************************* *** WARNING! THE MODEL-POTENTIAL ATOM Z= 83 CORE-SHELL 12 TYPE F HAS NORMALIZATION 0.99983717 *** CL MCP-DZP ******************************************************************************* * Element : Cl * Basis : MCP segmented (31/31/3) * Effective Charge : 7.0 * Term : 2P Valence configuration : 1s(2)2p(5) * SCF energy : -14.81652207 a.u. * Valence Correlation energy : -0.13442071 a.u. * References * Authors : Y. Sakai, E. Miyoshi, M. Klobukowski, S. Huzinaga, [inner and vale * Journal : J. Chem. Phys. 106, 8084-8092 (1997) * Authors : M. Sekiya, T. Noro, T. Koga, H. Matsuyama, [valence correlated set * Journal : J. Mol. Struct. (Theochem) 451, 51 (1998) ******************************************************************************* CL MCP-DZP ******************************************************************************* * Element : Cl * Basis : MCP segmented (31/31/3) * Effective Charge : 7.0 * Term : 2P Valence configuration : 1s(2)2p(5) * SCF energy : -14.81652207 a.u. * Valence Correlation energy : -0.13442071 a.u. * References * Authors : Y. Sakai, E. Miyoshi, M. Klobukowski, S. Huzinaga, [inner and vale * Journal : J. Chem. Phys. 106, 8084-8092 (1997) * Authors : M. Sekiya, T. Noro, T. Koga, H. Matsuyama, [valence correlated set * Journal : J. Mol. Struct. (Theochem) 451, 51 (1998) ******************************************************************************* CL MCP-DZP ******************************************************************************* * Element : Cl * Basis : MCP segmented (31/31/3) * Effective Charge : 7.0 * Term : 2P Valence configuration : 1s(2)2p(5) * SCF energy : -14.81652207 a.u. * Valence Correlation energy : -0.13442071 a.u. * References * Authors : Y. Sakai, E. Miyoshi, M. Klobukowski, S. Huzinaga, [inner and vale * Journal : J. Chem. Phys. 106, 8084-8092 (1997) * Authors : M. Sekiya, T. Noro, T. Koga, H. Matsuyama, [valence correlated set * Journal : J. Mol. Struct. (Theochem) 451, 51 (1998) ******************************************************************************* THE MCP PLACED ON ATOM 1 REMOVES ZCORE= 68 THE MCP PLACED ON ATOM 2 REMOVES ZCORE= 10 THE MCP PLACED ON ATOM 3 REMOVES ZCORE= 10 THE MCP PLACED ON ATOM 4 REMOVES ZCORE= 10 THE MCP RUN REMOVES 98 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS. NUMBER OF ELECTRONS KEPT IN THE CALCULATION IS = 36 NUMBER OF OCCUPIED ORBITALS (ALPHA) KEPT IS = 18 NUMBER OF OCCUPIED ORBITALS (BETA ) KEPT IS = 18 THE ADJUSTED NUCLEAR REPULSION ENERGY= 87.8389199244 MODEL-POTENTIAL PARAMETERS -------------------------- NO. N ALPHA A BI 1 0 353.252270 2.058224 2 0 8.788539 1.241911 3 0 3.130933 0.501328 1 1 4770.344500 474.021260 2 1 60.029685 14.923593 3 1 1.156867 0.160388 CL 1 0 112.054270 0.379239 2 0 6.860978 0.815318 3 0 2.789429 -0.093121 1 1 1667.525600 5.022893 2 1 107.067730 4.692408 3 1 3.574553 0.141406 CL 1 0 112.054270 0.379239 2 0 6.860978 0.815318 3 0 2.789429 -0.093121 1 1 1667.525600 5.022893 2 1 107.067730 4.692408 3 1 3.574553 0.141406 CL 1 0 112.054270 0.379239 2 0 6.860978 0.815318 3 0 2.789429 -0.093121 1 1 1667.525600 5.022893 2 1 107.067730 4.692408 3 1 3.574553 0.141406 CORE-SHELL BASIS SET FOR MODEL-POTENTIAL ATOMS ---------------------------------------------- SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS BI 1 S PARAMETER B = 6719.609000 1 S 1 566402.900000 293.115763 ( 0.019920) 1 S 2 42728.246000 229.734812 ( 0.108463) 1 S 3 6427.628100 203.039920 ( 0.396856) 1 S 4 1384.301900 98.014910 ( 0.605981) 1 S 5 2774.629200 -1.293510 ( -0.004747) 1 S 6 278.765410 1.874527 ( 0.038553) 1 S 7 119.619990 1.296754 ( 0.050303) 1 S 8 208.948390 0.396411 ( 0.010121) 1 S 9 34.714071 -0.366329 ( -0.035940) 1 S 10 14.224318 -0.047538 ( -0.009107) 1 S 11 8.497441 0.000000 ( 0.000000) 1 S 12 3.694375 0.000000 ( 0.000000) 1 S 13 1.670083 0.000000 ( 0.000000) 1 S 14 0.690577 0.000000 ( 0.000000) 2 S PARAMETER B = 1219.525600 2 S 15 566402.900000 121.697228 ( 0.008270) 2 S 16 42728.246000 95.382259 ( 0.045032) 2 S 17 6427.628100 84.298877 ( 0.164768) 2 S 18 1384.301900 40.694192 ( 0.251593) 2 S 19 2774.629200 16.116309 ( 0.059150) 2 S 20 278.765410 -23.355412 ( -0.480339) 2 S 21 119.619990 -16.156746 ( -0.626745) 2 S 22 208.948390 0.440421 ( 0.011244) 2 S 23 34.714071 -0.406999 ( -0.039930) 2 S 24 14.224318 -0.052816 ( -0.010118) 2 S 25 8.497441 0.038108 ( 0.010743) 2 S 26 3.694375 0.004894 ( 0.002577) 2 S 27 1.670083 0.000000 ( 0.000000) 2 S 28 0.690577 0.000000 ( 0.000000) 3 S PARAMETER B = 299.650820 3 S 29 566402.900000 58.925397 ( 0.004005) 3 S 30 42728.246000 46.183683 ( 0.021804) 3 S 31 6427.628100 40.817105 ( 0.079780) 3 S 32 1384.301900 19.703948 ( 0.121820) 3 S 33 2774.629200 9.317797 ( 0.034198) 3 S 34 278.765410 -13.503148 ( -0.277713) 3 S 35 119.619990 -9.341175 ( -0.362359) 3 S 36 208.948390 -11.643165 ( -0.297257) 3 S 37 34.714071 10.759632 ( 1.055621) 3 S 38 14.224318 1.396272 ( 0.267477) 3 S 39 8.497441 -0.069239 ( -0.019520) 3 S 40 3.694375 -0.008892 ( -0.004682) 3 S 41 1.670083 0.003475 ( 0.003319) 3 S 42 0.690577 0.000399 ( 0.000739) 4 S PARAMETER B = 71.673200 4 S 43 566402.900000 31.604436 ( 0.002148) 4 S 44 42728.246000 24.770541 ( 0.011695) 4 S 45 6427.628100 21.892304 ( 0.042790) 4 S 46 1384.301900 10.568217 ( 0.065338) 4 S 47 2774.629200 2.842784 ( 0.010434) 4 S 48 278.765410 -4.119701 ( -0.084728) 4 S 49 119.619990 -2.849917 ( -0.110553) 4 S 50 208.948390 -12.925599 ( -0.329998) 4 S 51 34.714071 11.944751 ( 1.171893) 4 S 52 14.224318 1.550065 ( 0.296938) 4 S 53 8.497441 -4.625289 ( -1.303955) 4 S 54 3.694375 -0.593970 ( -0.312751) 4 S 55 1.670083 0.002466 ( 0.002355) 4 S 56 0.690577 0.000283 ( 0.000525) 5 S PARAMETER B = 13.385447 5 S 57 566402.900000 14.775125 ( 0.001004) 5 S 58 42728.246000 11.579862 ( 0.005467) 5 S 59 6427.628100 10.234308 ( 0.020004) 5 S 60 1384.301900 4.940479 ( 0.030545) 5 S 61 2774.629200 0.836882 ( 0.003072) 5 S 62 278.765410 -1.212787 ( -0.024943) 5 S 63 119.619990 -0.838979 ( -0.032545) 5 S 64 208.948390 -7.268484 ( -0.185569) 5 S 65 34.714071 6.716922 ( 0.658993) 5 S 66 14.224318 0.871652 ( 0.166978) 5 S 67 8.497441 -4.431076 ( -1.249203) 5 S 68 3.694375 -0.569030 ( -0.299619) 5 S 69 1.670083 1.283078 ( 1.225433) 5 S 70 0.690577 0.147388 ( 0.272987) 6 P PARAMETER B = 1047.837000 6 P 71 8323.226600 2562.471534 ( 0.022613) 6 P 72 1612.742700 2236.337422 ( 0.153511) 6 P 73 466.391210 1455.296134 ( 0.471057) 6 P 74 159.700050 391.082597 ( 0.483278) 6 P 75 73.164884 9.685445 ( 0.031754) 6 P 76 29.143820 3.882453 ( 0.040224) 6 P 77 13.142588 -0.361309 ( -0.010129) 6 P 78 5.534688 -0.109308 ( -0.009033) 6 P 79 2.199622 0.000000 ( 0.000000) 6 P 80 0.836347 0.000000 ( 0.000000) 7 P PARAMETER B = 249.676100 7 P 81 8323.226600 1448.121520 ( 0.012779) 7 P 82 1612.742700 1263.817757 ( 0.086754) 7 P 83 466.391210 822.429752 ( 0.266208) 7 P 84 159.700050 221.011996 ( 0.273114) 7 P 85 73.164884 -155.832368 ( -0.510904) 7 P 86 29.143820 -62.466118 ( -0.647174) 7 P 87 13.142588 -1.214662 ( -0.034054) 7 P 88 5.534688 -0.367476 ( -0.030368) 7 P 89 2.199622 0.034109 ( 0.008933) 7 P 90 0.836347 0.006532 ( 0.005730) 8 P PARAMETER B = 54.966000 8 P 91 8323.226600 745.211856 ( 0.006576) 8 P 92 1612.742700 650.361294 ( 0.044644) 8 P 93 466.391210 423.222868 ( 0.136991) 8 P 94 159.700050 113.732921 ( 0.140545) 8 P 95 73.164884 -122.521647 ( -0.401693) 8 P 96 29.143820 -49.113371 ( -0.508834) 8 P 97 13.142588 24.421089 ( 0.684658) 8 P 98 5.534688 7.388200 ( 0.610565) 8 P 99 2.199622 0.058487 ( 0.015317) 8 P 100 0.836347 0.011201 ( 0.009825) 9 P PARAMETER B = 8.493385 9 P 101 8323.226600 319.436399 ( 0.002819) 9 P 102 1612.742700 278.782660 ( 0.019137) 9 P 103 466.391210 181.417680 ( 0.058722) 9 P 104 159.700050 48.752482 ( 0.060246) 9 P 105 73.164884 -57.730708 ( -0.189273) 9 P 106 29.143820 -23.141620 ( -0.239757) 9 P 107 13.142588 16.813211 ( 0.471367) 9 P 108 5.534688 5.086561 ( 0.420357) 9 P 109 2.199622 -2.989714 ( -0.782987) 9 P 110 0.836347 -0.572564 ( -0.502228) 10 D PARAMETER B = 197.172680 10 D 111 801.683790 7009.464907 ( 0.035259) 10 D 112 219.910230 4578.740329 ( 0.221517) 10 D 113 78.284208 1792.131025 ( 0.528482) 10 D 114 30.390396 249.687832 ( 0.385655) 10 D 115 27.155124 5.303718 ( 0.009975) 10 D 116 11.305291 2.890253 ( 0.025193) 10 D 117 4.636159 0.364725 ( 0.015128) 10 D 118 2.938973 -0.033982 ( -0.003130) 10 D 119 1.117393 -0.010525 ( -0.005266) 10 D 120 0.392060 -0.000728 ( -0.002278) 11 D PARAMETER B = 35.053900 11 D 121 801.683790 3807.106655 ( 0.019151) 11 D 122 219.910230 2486.892286 ( 0.120315) 11 D 123 78.284208 973.376360 ( 0.287039) 11 D 124 30.390396 135.615258 ( 0.209464) 11 D 125 27.155124 -133.157176 ( -0.250446) 11 D 126 11.305291 -72.563926 ( -0.632511) 11 D 127 4.636159 -9.156937 ( -0.379808) 11 D 128 2.938973 -0.068874 ( -0.006343) 11 D 129 1.117393 -0.021332 ( -0.010672) 11 D 130 0.392060 -0.001476 ( -0.004616) 12 F PARAMETER B = 13.188045 12 F 131 136.445280 3984.526021 ( 0.042544) 12 F 132 43.287788 1541.476056 ( 0.217887) 12 F 133 16.562581 368.628578 ( 0.452551) 12 F 134 6.542936 44.528037 ( 0.441836) 12 F 135 2.418853 1.719836 ( 0.160133) CL 13 S PARAMETER B = 104.884400 13 S 136 3584.292200 7.505918 ( 0.022735) 13 S 137 492.877360 11.793151 ( 0.158185) 13 S 138 112.146460 12.074867 ( 0.491624) 13 S 139 31.593867 4.394360 ( 0.462683) 13 S 140 54.066098 -0.027876 ( -0.001962) 13 S 141 5.405644 0.032320 ( 0.012792) 13 S 142 1.995106 0.010049 ( 0.008399) 14 S PARAMETER B = 10.607500 14 S 143 3584.292200 2.299898 ( 0.006966) 14 S 144 492.877360 3.613554 ( 0.048470) 14 S 145 112.146460 3.699877 ( 0.150639) 14 S 146 31.593867 1.346482 ( 0.141771) 14 S 147 54.066098 1.471541 ( 0.103554) 14 S 148 5.405644 -1.706126 ( -0.675251) 14 S 149 1.995106 -0.530476 ( -0.443385) 15 P PARAMETER B = 8.072200 15 P 150 223.907760 19.706326 ( 0.015962) 15 P 151 49.160411 20.638136 ( 0.111227) 15 P 152 15.077593 14.828898 ( 0.350150) 15 P 153 5.222262 5.756572 ( 0.511565) 15 P 154 1.862470 0.674874 ( 0.217606) CL 16 S PARAMETER B = 104.884400 16 S 155 3584.292200 7.505918 ( 0.022735) 16 S 156 492.877360 11.793151 ( 0.158185) 16 S 157 112.146460 12.074867 ( 0.491624) 16 S 158 31.593867 4.394360 ( 0.462683) 16 S 159 54.066098 -0.027876 ( -0.001962) 16 S 160 5.405644 0.032320 ( 0.012792) 16 S 161 1.995106 0.010049 ( 0.008399) 17 S PARAMETER B = 10.607500 17 S 162 3584.292200 2.299898 ( 0.006966) 17 S 163 492.877360 3.613554 ( 0.048470) 17 S 164 112.146460 3.699877 ( 0.150639) 17 S 165 31.593867 1.346482 ( 0.141771) 17 S 166 54.066098 1.471541 ( 0.103554) 17 S 167 5.405644 -1.706126 ( -0.675251) 17 S 168 1.995106 -0.530476 ( -0.443385) 18 P PARAMETER B = 8.072200 18 P 169 223.907760 19.706326 ( 0.015962) 18 P 170 49.160411 20.638136 ( 0.111227) 18 P 171 15.077593 14.828898 ( 0.350150) 18 P 172 5.222262 5.756572 ( 0.511565) 18 P 173 1.862470 0.674874 ( 0.217606) CL 19 S PARAMETER B = 104.884400 19 S 174 3584.292200 7.505918 ( 0.022735) 19 S 175 492.877360 11.793151 ( 0.158185) 19 S 176 112.146460 12.074867 ( 0.491624) 19 S 177 31.593867 4.394360 ( 0.462683) 19 S 178 54.066098 -0.027876 ( -0.001962) 19 S 179 5.405644 0.032320 ( 0.012792) 19 S 180 1.995106 0.010049 ( 0.008399) 20 S PARAMETER B = 10.607500 20 S 181 3584.292200 2.299898 ( 0.006966) 20 S 182 492.877360 3.613554 ( 0.048470) 20 S 183 112.146460 3.699877 ( 0.150639) 20 S 184 31.593867 1.346482 ( 0.141771) 20 S 185 54.066098 1.471541 ( 0.103554) 20 S 186 5.405644 -1.706126 ( -0.675251) 20 S 187 1.995106 -0.530476 ( -0.443385) 21 P PARAMETER B = 8.072200 21 P 188 223.907760 19.706326 ( 0.015962) 21 P 189 49.160411 20.638136 ( 0.111227) 21 P 190 15.077593 14.828898 ( 0.350150) 21 P 191 5.222262 5.756572 ( 0.511565) 21 P 192 1.862470 0.674874 ( 0.217606) ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 66 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 4 1 2 1 2 1 3 2 2 1 4 4 1 3 1 5 2 3 1 4 6 2 3 1 2 THE DETERMINANT OF THE G MATRIX IS 10**( -12) THE DETERMINANT OF THE G MATRIX IS 10**( -12) * * * WARNING * * * YOUR B MATRIX HAS A SMALL DETERMINANT. THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES. -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 4 1 4.6865204 2.4800000 2 STRETCH 2 1 4.6865204 2.4800000 3 BEND 2 1 4 1.7278760 99.0000000 4 STRETCH 3 1 4.6865204 2.4800000 5 BEND 3 1 4 1.7278760 99.0000000 6 BEND 3 1 2 1.7278760 99.0000000 ------------------------------------------ THE POINT GROUP IS CNV, NAXIS= 3, ORDER= 6 ------------------------------------------ -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 61 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 17 A2 = 4 E = 20 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 80.00% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3817 2 0.3817 3 0.3337 4 0.3817 5 0.3337 6 0.3337 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 50 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-05 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 5 STPT = F STSTEP = 1.000E-02 PROJCT= T BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ BI 83.0 0.0000000000 0.0000000000 0.3966798967 CL 17.0 -2.1775421211 0.0000000000 -0.7902111306 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ BI 83.0 0.0000000000 0.0000000000 0.3966798967 CL 17.0 1.0887710606 -1.8858067947 -0.7902111306 CL 17.0 1.0887710606 1.8858067947 -0.7902111306 CL 17.0 -2.1775421211 0.0000000000 -0.7902111306 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 4 1 4.6865204 2.4800000 2 STRETCH 2 1 4.6865204 2.4800000 3 BEND 2 1 4 1.7278760 99.0000000 4 STRETCH 3 1 4.6865204 2.4800000 5 BEND 3 1 4 1.7278760 99.0000000 6 BEND 3 1 2 1.7278760 99.0000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS BI CL 1 2.4800000 CL 1 2.4800000 2 99.0000000 CL 1 2.4800000 2 99.0000000 3 99.0000000 1 ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO ORDINARY INTEGRALS= 0.00 TIME TO DO MCP INTEGRALS= 0.03 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 77.78% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 49801 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 66 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 61 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 18 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS). 6=?A1 7=?E 8=?E 9=?A1 10=?E 11=?E 12=?A1 13=?E 14=?E 15=?A2 16=?E 17=?E 18=?A1 19=?E 20=?E 21=?A1 22=?A1 23=A1 24=?A1 25=A1 26=A1 27=A1 28=A1 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 78.57% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90672 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 571 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2257 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 6628 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 6628 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 6628 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 6628 II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC = 6628 II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC = 6628 II,JST,KST,LST = 15 1 1 1 NREC = 1 INTLOC = 6628 II,JST,KST,LST = 16 1 1 1 NREC = 1 INTLOC = 6628 II,JST,KST,LST = 17 1 1 1 NREC = 1 INTLOC = 6628 II,JST,KST,LST = 18 1 1 1 NREC = 1 INTLOC = 6628 II,JST,KST,LST = 19 1 1 1 NREC = 1 INTLOC = 6628 II,JST,KST,LST = 20 1 1 1 NREC = 1 INTLOC =11632 II,JST,KST,LST = 21 1 1 1 NREC = 2 INTLOC = 3468 II,JST,KST,LST = 22 1 1 1 NREC = 4 INTLOC = 8102 II,JST,KST,LST = 23 1 1 1 NREC = 8 INTLOC =13351 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 397628 27 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.25 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 92.31% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 87.8389199244 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONV= 1.00E-05 MEMORY REQUIRED FOR RHF ITERS= 62081 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -111.9413441518 -111.9413441518 0.963996543 3.887349633 * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -116.3019915118 -4.3606473600 0.211707190 0.184657900 3 2 0 -116.3872840300 -0.0852925182 0.045112119 0.042931404 4 3 0 -116.3959495323 -0.0086655023 0.022307703 0.008448523 5 4 0 -116.3965834458 -0.0006339135 0.004724832 0.001725690 6 5 0 -116.3966143659 -0.0000309201 0.001746455 0.000628905 7 6 0 -116.3966186293 -0.0000042634 0.000628067 0.000132360 8 7 0 -116.3966189905 -0.0000003612 0.000150886 0.000039786 9 8 0 -116.3966190289 -0.0000000384 0.000025768 0.000013215 10 9 0 -116.3966190313 -0.0000000024 0.000005419 0.000002626 11 10 0 -116.3966190315 -0.0000000001 0.000001347 0.000000905 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -116.3966190315 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -1.4526 -1.4526 -1.4455 -1.4455 -1.4433 E E E E A1 1 BI 1 S 0.000000 0.000000 0.000000 0.000000 -0.006847 2 BI 1 S 0.000000 0.000000 0.000000 0.000000 -0.008112 3 BI 1 S 0.000000 0.000000 0.000000 0.000000 -0.000296 4 BI 1 X -0.001262 0.000000 0.000560 0.000000 0.000000 5 BI 1 Y 0.000000 0.001262 0.000000 0.000560 0.000000 6 BI 1 Z 0.000000 0.000000 0.000000 0.000000 0.001592 7 BI 1 X -0.001588 0.000000 -0.002584 0.000000 0.000000 8 BI 1 Y 0.000000 0.001588 0.000000 -0.002584 0.000000 9 BI 1 Z 0.000000 0.000000 0.000000 0.000000 -0.004360 10 BI 1 X -0.000956 0.000000 0.001683 0.000000 0.000000 11 BI 1 Y 0.000000 0.000956 0.000000 0.001683 0.000000 12 BI 1 Z 0.000000 0.000000 0.000000 0.000000 0.003938 13 BI 1 XX 0.722629 0.000000 -0.473956 0.000000 -0.500638 14 BI 1 YY -0.722629 0.000000 0.473956 0.000000 -0.500638 15 BI 1 ZZ 0.000000 0.000000 0.000000 0.000000 1.001277 16 BI 1 XY 0.000000 0.834420 0.000000 0.547278 0.000000 17 BI 1 XZ 0.538671 0.000000 0.838254 0.000000 0.000000 18 BI 1 YZ 0.000000 -0.538671 0.000000 0.838254 0.000000 19 BI 1 XX -0.001996 0.000000 0.003800 0.000000 0.002689 20 BI 1 YY 0.001996 0.000000 -0.003800 0.000000 0.002689 21 BI 1 ZZ 0.000000 0.000000 0.000000 0.000000 -0.005378 22 BI 1 XY 0.000000 -0.002305 0.000000 -0.004388 0.000000 23 BI 1 XZ 0.000731 0.000000 -0.003386 0.000000 0.000000 24 BI 1 YZ 0.000000 -0.000731 0.000000 -0.003386 0.000000 25 CL 2 S -0.020002 -0.034645 -0.005561 0.009632 -0.006758 26 CL 2 S -0.008493 -0.014710 -0.002460 0.004261 -0.002801 27 CL 2 X 0.005501 0.006012 -0.001845 -0.004663 0.000374 28 CL 2 Y -0.006012 -0.012443 -0.004663 0.003540 -0.000648 29 CL 2 Z -0.004631 -0.008021 0.000172 -0.000297 -0.004479 30 CL 2 X 0.002999 0.002026 -0.001735 -0.002595 -0.000027 31 CL 2 Y -0.002026 -0.005339 -0.002595 0.001261 0.000046 32 CL 2 Z -0.001869 -0.003237 0.000551 -0.000954 -0.003294 33 CL 2 XX 0.000041 0.001534 0.001315 0.001049 0.000426 34 CL 2 YY -0.000427 -0.002204 -0.002219 0.000516 0.000644 35 CL 2 ZZ 0.000387 0.000670 0.000904 -0.001565 -0.001070 36 CL 2 XY 0.002158 0.002762 -0.000307 -0.001685 -0.000218 37 CL 2 XZ 0.001746 0.001474 -0.000680 -0.000505 0.001091 38 CL 2 YZ -0.001474 -0.003448 -0.000505 -0.000097 -0.001890 39 CL 3 S -0.020002 0.034645 -0.005561 -0.009632 -0.006758 40 CL 3 S -0.008493 0.014710 -0.002460 -0.004261 -0.002801 41 CL 3 X 0.005501 -0.006012 -0.001845 0.004663 0.000374 42 CL 3 Y 0.006012 -0.012443 0.004663 0.003540 0.000648 43 CL 3 Z -0.004631 0.008021 0.000172 0.000297 -0.004479 44 CL 3 X 0.002999 -0.002026 -0.001735 0.002595 -0.000027 45 CL 3 Y 0.002026 -0.005339 0.002595 0.001261 -0.000046 46 CL 3 Z -0.001869 0.003237 0.000551 0.000954 -0.003294 47 CL 3 XX 0.000041 -0.001534 0.001315 -0.001049 0.000426 48 CL 3 YY -0.000427 0.002204 -0.002219 -0.000516 0.000644 49 CL 3 ZZ 0.000387 -0.000670 0.000904 0.001565 -0.001070 50 CL 3 XY -0.002158 0.002762 0.000307 -0.001685 0.000218 51 CL 3 XZ 0.001746 -0.001474 -0.000680 0.000505 0.001091 52 CL 3 YZ 0.001474 -0.003448 0.000505 -0.000097 0.001890 53 CL 4 S 0.040005 0.000000 0.011122 0.000000 -0.006758 54 CL 4 S 0.016985 0.000000 0.004920 0.000000 -0.002801 55 CL 4 X 0.015914 0.000000 0.006232 0.000000 -0.000749 56 CL 4 Y 0.000000 -0.002030 0.000000 -0.004537 0.000000 57 CL 4 Z 0.009262 0.000000 -0.000343 0.000000 -0.004479 58 CL 4 X 0.006508 0.000000 0.002760 0.000000 0.000053 59 CL 4 Y 0.000000 -0.001830 0.000000 -0.003234 0.000000 60 CL 4 Z 0.003737 0.000000 -0.001102 0.000000 -0.003294 61 CL 4 XX 0.003858 0.000000 0.002210 0.000000 0.000753 62 CL 4 YY -0.003084 0.000000 -0.000402 0.000000 0.000317 63 CL 4 ZZ -0.000774 0.000000 -0.001807 0.000000 -0.001070 64 CL 4 XY 0.000000 -0.000976 0.000000 -0.002218 0.000000 65 CL 4 XZ 0.004299 0.000000 0.000194 0.000000 -0.002182 66 CL 4 YZ 0.000000 -0.000895 0.000000 -0.000972 0.000000 6 7 8 9 10 -1.1184 -1.0879 -1.0879 -0.7916 -0.5235 A1 E E A1 E 1 BI 1 S 0.216734 0.000000 0.000000 0.685742 0.000000 2 BI 1 S 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-0.043095 64 CL 4 XY 0.000000 0.000000 0.532348 0.000000 0.000000 65 CL 4 XZ 0.223880 -0.187809 0.000000 -0.295817 0.269506 66 CL 4 YZ 0.000000 0.000000 0.275186 0.000000 0.000000 56 57 58 59 60 1.7004 1.8913 5.9919 5.9919 5.9942 E A1 E E A1 1 BI 1 S 0.000000 -0.899363 0.000000 0.000000 -0.003017 2 BI 1 S 0.000000 -3.046574 0.000000 0.000000 -0.009559 3 BI 1 S 0.000000 3.674607 0.000000 0.000000 0.019906 4 BI 1 X 0.000000 0.000000 0.954729 0.000000 0.000000 5 BI 1 Y -0.094263 0.000000 0.000000 0.954729 0.000000 6 BI 1 Z 0.000000 -0.051883 0.000000 0.000000 0.955951 7 BI 1 X 0.000000 0.000000 -0.127554 0.000000 0.000000 8 BI 1 Y -0.078988 0.000000 0.000000 -0.127554 0.000000 9 BI 1 Z 0.000000 0.032295 0.000000 0.000000 -0.123673 10 BI 1 X 0.000000 0.000000 0.052884 0.000000 0.000000 11 BI 1 Y -1.244648 0.000000 0.000000 0.052884 0.000000 12 BI 1 Z 0.000000 -1.093056 0.000000 0.000000 0.056171 13 BI 1 XX 0.000000 0.003634 -0.000915 0.000000 0.001087 14 BI 1 YY 0.000000 0.003634 0.000915 0.000000 0.001087 15 BI 1 ZZ 0.000000 -0.007269 0.000000 0.000000 -0.002174 16 BI 1 XY 0.091974 0.000000 0.000000 0.001057 0.000000 17 BI 1 XZ 0.000000 0.000000 -0.003281 0.000000 0.000000 18 BI 1 YZ -0.148879 0.000000 0.000000 -0.003281 0.000000 19 BI 1 XX 0.000000 0.031194 0.007645 0.000000 0.001817 20 BI 1 YY 0.000000 0.031194 -0.007645 0.000000 0.001817 21 BI 1 ZZ 0.000000 -0.062389 0.000000 0.000000 -0.003634 22 BI 1 XY -0.582568 0.000000 0.000000 -0.008828 0.000000 23 BI 1 XZ 0.000000 0.000000 0.008430 0.000000 0.000000 24 BI 1 YZ 0.795331 0.000000 0.000000 0.008430 0.000000 25 CL 2 S 0.937760 0.684607 -0.001902 0.003294 0.002040 26 CL 2 S -1.709654 -1.340216 0.002240 -0.003879 -0.001641 27 CL 2 X -0.103204 -0.072446 0.002130 -0.000816 -0.000570 28 CL 2 Y 0.117485 0.125481 -0.000816 0.003073 0.000987 29 CL 2 Z 0.111455 0.020024 -0.000456 0.000790 0.002223 30 CL 2 X 0.422984 0.339050 -0.008722 0.005327 0.003109 31 CL 2 Y -0.539084 -0.587252 0.005327 -0.014873 -0.005384 32 CL 2 Z -0.440038 -0.183175 0.003309 -0.005731 -0.009176 33 CL 2 XX 0.030762 0.026453 -0.002385 0.002204 0.001303 34 CL 2 YY -0.068083 -0.109776 0.003199 -0.003613 -0.003193 35 CL 2 ZZ 0.037321 0.083323 -0.000814 0.001409 0.001890 36 CL 2 XY 0.197463 0.136229 -0.003358 0.007102 0.004495 37 CL 2 XZ 0.123766 0.045985 -0.002377 0.004728 0.002386 38 CL 2 YZ -0.198050 -0.079649 0.004728 -0.007836 -0.004133 39 CL 3 S -0.937760 0.684607 -0.001902 -0.003294 0.002040 40 CL 3 S 1.709654 -1.340216 0.002240 0.003879 -0.001641 41 CL 3 X 0.103204 -0.072446 0.002130 0.000816 -0.000570 42 CL 3 Y 0.117485 -0.125481 0.000816 0.003073 -0.000987 43 CL 3 Z -0.111455 0.020024 -0.000456 -0.000790 0.002223 44 CL 3 X -0.422984 0.339050 -0.008722 -0.005327 0.003109 45 CL 3 Y -0.539084 0.587252 -0.005327 -0.014873 0.005384 46 CL 3 Z 0.440038 -0.183175 0.003309 0.005731 -0.009176 47 CL 3 XX -0.030762 0.026453 -0.002385 -0.002204 0.001303 48 CL 3 YY 0.068083 -0.109776 0.003199 0.003613 -0.003193 49 CL 3 ZZ -0.037321 0.083323 -0.000814 -0.001409 0.001890 50 CL 3 XY 0.197463 -0.136229 0.003358 0.007102 -0.004495 51 CL 3 XZ -0.123766 0.045985 -0.002377 -0.004728 0.002386 52 CL 3 YZ -0.198050 0.079649 -0.004728 -0.007836 0.004133 53 CL 4 S 0.000000 0.684607 0.003803 0.000000 0.002040 54 CL 4 S 0.000000 -1.340216 -0.004480 0.000000 -0.001641 55 CL 4 X 0.000000 0.144893 0.003544 0.000000 0.001139 56 CL 4 Y -0.061271 0.000000 0.000000 0.001659 0.000000 57 CL 4 Z 0.000000 0.020024 0.000912 0.000000 0.002223 58 CL 4 X 0.000000 -0.678100 -0.017949 0.000000 -0.006217 59 CL 4 Y 0.193546 0.000000 0.000000 -0.005646 0.000000 60 CL 4 Z 0.000000 -0.183175 -0.006618 0.000000 -0.009176 61 CL 4 XX 0.000000 -0.177890 -0.008644 0.000000 -0.005440 62 CL 4 YY 0.000000 0.094567 0.007016 0.000000 0.003550 63 CL 4 ZZ 0.000000 0.083323 0.001627 0.000000 0.001890 64 CL 4 XY 0.098618 0.000000 0.000000 0.001285 0.000000 65 CL 4 XZ 0.000000 -0.091971 -0.010565 0.000000 -0.004772 66 CL 4 YZ 0.016319 0.000000 0.000000 0.000353 0.000000 61 15.1382 A1 1 BI 1 S 0.768330 2 BI 1 S -0.698578 3 BI 1 S 0.703017 4 BI 1 X 0.000000 5 BI 1 Y 0.000000 6 BI 1 Z 0.000881 7 BI 1 X 0.000000 8 BI 1 Y 0.000000 9 BI 1 Z 0.027048 10 BI 1 X 0.000000 11 BI 1 Y 0.000000 12 BI 1 Z -0.170772 13 BI 1 XX -0.000495 14 BI 1 YY -0.000495 15 BI 1 ZZ 0.000991 16 BI 1 XY 0.000000 17 BI 1 XZ 0.000000 18 BI 1 YZ 0.000000 19 BI 1 XX 0.006352 20 BI 1 YY 0.006352 21 BI 1 ZZ -0.012705 22 BI 1 XY 0.000000 23 BI 1 XZ 0.000000 24 BI 1 YZ 0.000000 25 CL 2 S 0.039004 26 CL 2 S -0.144054 27 CL 2 X -0.005263 28 CL 2 Y 0.009115 29 CL 2 Z -0.001853 30 CL 2 X 0.047305 31 CL 2 Y -0.081935 32 CL 2 Z -0.024344 33 CL 2 XX 0.001960 34 CL 2 YY -0.009989 35 CL 2 ZZ 0.008029 36 CL 2 XY 0.011949 37 CL 2 XZ 0.003759 38 CL 2 YZ -0.006510 39 CL 3 S 0.039004 40 CL 3 S -0.144054 41 CL 3 X -0.005263 42 CL 3 Y -0.009115 43 CL 3 Z -0.001853 44 CL 3 X 0.047305 45 CL 3 Y 0.081935 46 CL 3 Z -0.024344 47 CL 3 XX 0.001960 48 CL 3 YY -0.009989 49 CL 3 ZZ 0.008029 50 CL 3 XY -0.011949 51 CL 3 XZ 0.003759 52 CL 3 YZ 0.006510 53 CL 4 S 0.039004 54 CL 4 S -0.144054 55 CL 4 X 0.010525 56 CL 4 Y 0.000000 57 CL 4 Z -0.001853 58 CL 4 X -0.094610 59 CL 4 Y 0.000000 60 CL 4 Z -0.024344 61 CL 4 XX -0.015963 62 CL 4 YY 0.007934 63 CL 4 ZZ 0.008029 64 CL 4 XY 0.000000 65 CL 4 XZ -0.007518 66 CL 4 YZ 0.000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.16 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 82.54% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -377.2864853214 TWO ELECTRON ENERGY = 173.0509463655 NUCLEAR REPULSION ENERGY = 87.8389199244 ------------------ TOTAL ENERGY = -116.3966190315 ELECTRON-ELECTRON POTENTIAL ENERGY = 173.0509463655 NUCLEUS-ELECTRON POTENTIAL ENERGY = -583.3179756842 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 87.8389199244 ------------------ TOTAL POTENTIAL ENERGY = -322.4281093943 TOTAL KINETIC ENERGY = 206.0314903628 VIRIAL RATIO (V/T) = 1.5649457703 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.979916 1.979916 1.997227 1.997227 1.997644 2 0.003421 0.009968 0.000737 0.001112 0.000785 3 0.003421 0.009968 0.000737 0.001112 0.000785 4 0.013241 0.000148 0.001299 0.000550 0.000785 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.237263 0.096355 0.096355 1.426406 0.435066 2 0.587579 0.317234 0.951862 0.191198 0.375551 3 0.587579 0.317234 0.951862 0.191198 0.375551 4 0.587579 1.269176 -0.000080 0.191198 0.813832 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.435066 0.388626 0.048354 0.048354 0.000000 2 0.667738 0.537125 0.670023 0.631075 0.666667 3 0.667738 0.537125 0.670023 0.631075 0.666667 4 0.229458 0.537125 0.611600 0.689497 0.666667 16 17 18 2.000000 2.000000 2.000000 1 0.031953 0.031953 0.589298 2 0.507485 0.804546 0.470234 3 0.507485 0.804546 0.470234 4 0.953076 0.358955 0.470234 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 BI 1 S -0.00259 0.21203 2 BI 1 S 0.69080 0.35377 3 BI 1 S 1.20063 0.45820 4 BI 1 X 0.00970 0.02823 5 BI 1 Y 0.00970 0.02823 6 BI 1 Z 0.01397 0.03975 7 BI 1 X 0.28881 0.23250 8 BI 1 Y 0.28881 0.23234 9 BI 1 Z 0.40156 0.34445 10 BI 1 X 0.19038 0.26613 11 BI 1 Y 0.19038 0.26643 12 BI 1 Z 0.30001 0.39165 13 BI 1 XX 2.00444 1.30446 14 BI 1 YY 2.00440 1.30442 15 BI 1 ZZ 2.00440 1.30069 16 BI 1 XY 2.00302 1.91237 17 BI 1 XZ 2.00302 1.90981 18 BI 1 YZ 0.00000 1.90976 19 BI 1 XX 0.03043 0.34622 20 BI 1 YY 0.05062 0.34579 21 BI 1 ZZ 0.05062 0.36491 22 BI 1 XY 0.04194 0.17839 23 BI 1 XZ 0.04194 0.15774 24 BI 1 YZ 0.00000 0.15746 25 CL 2 S 1.32092 0.84221 26 CL 2 S 0.63127 0.35068 27 CL 2 X 1.01711 0.99283 28 CL 2 Y 0.92975 0.89885 29 CL 2 Z 1.02241 0.99933 30 CL 2 X 0.84276 0.85363 31 CL 2 Y 0.76625 0.78041 32 CL 2 Z 0.84251 0.85376 33 CL 2 XX 0.00247 0.24209 34 CL 2 YY 0.00360 0.24405 35 CL 2 ZZ 0.00595 0.24216 36 CL 2 XY 0.00281 0.00657 37 CL 2 XZ 0.00653 0.00325 38 CL 2 YZ 0.00000 0.00786 39 CL 3 S 1.32092 0.84221 40 CL 3 S 0.63127 0.35068 41 CL 3 X 1.01711 0.99283 42 CL 3 Y 0.92975 0.89885 43 CL 3 Z 1.02241 0.99933 44 CL 3 X 0.84276 0.85363 45 CL 3 Y 0.76625 0.78041 46 CL 3 Z 0.84251 0.85376 47 CL 3 XX 0.00247 0.24209 48 CL 3 YY 0.00360 0.24405 49 CL 3 ZZ 0.00595 0.24216 50 CL 3 XY 0.00281 0.00657 51 CL 3 XZ 0.00653 0.00325 52 CL 3 YZ 0.00000 0.00786 53 CL 4 S 1.32092 0.84252 54 CL 4 S 0.63127 0.35131 55 CL 4 X 0.88607 0.85276 56 CL 4 Y 1.06079 1.03909 57 CL 4 Z 1.02241 0.99973 58 CL 4 X 0.72800 0.74571 59 CL 4 Y 0.88101 0.88567 60 CL 4 Z 0.84251 0.85549 61 CL 4 XX 0.00247 0.24759 62 CL 4 YY 0.00712 0.24284 63 CL 4 ZZ 0.00243 0.24261 64 CL 4 XY 0.00839 0.00232 65 CL 4 XZ 0.00095 0.01043 66 CL 4 YZ 0.00000 0.00083 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 13.2493057 2 0.1892245 7.2238316 3 0.1892245 -0.0093580 7.2238316 4 0.1892245 -0.0093580 -0.0093580 7.2238316 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 BI 13.816979 1.183021 14.045745 0.954255 2 CL 7.394340 -0.394340 7.317677 -0.317677 3 CL 7.394340 -0.394340 7.317677 -0.317677 4 CL 7.394340 -0.394340 7.318900 -0.318900 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 BI 1.89 1.69 10.23 0.00 0.00 0.00 0.00 13.82 2 CL 1.95 5.42 0.02 0.00 0.00 0.00 0.00 7.39 3 CL 1.95 5.42 0.02 0.00 0.00 0.00 0.00 7.39 4 CL 1.95 5.42 0.02 0.00 0.00 0.00 0.00 7.39 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.480 0.886 1 3 2.480 0.886 1 4 2.480 0.886 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 BI 2.658 2.658 0.000 2 CL 0.920 0.920 0.000 3 CL 0.920 0.920 0.000 4 CL 0.920 0.920 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 4.692745 4.692745 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 82.81% BEGINNING ONE ELECTRON GRADIENT... TIME TO DO ORDINARY GRADIENT INTEGRALS= 0.05 TIME TO DO MCP GRADIENT INTEGRALS= 0.93 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.98 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 93.79% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 99110 WORDS. USING 1074630 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 8180 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.39 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 96.35% NSERCH= 0 ENERGY= -116.3966190 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 BI 83.0 0.0000000 0.0000000 0.0099013 2 CL 17.0 0.0042683 -0.0073929 -0.0033004 3 CL 17.0 0.0042683 0.0073929 -0.0033004 4 CL 17.0 -0.0085365 0.0000000 -0.0033004 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 4 1 2.4800000 0.0090750 2 STRETCH 2 1 2.4800000 0.0090750 3 BEND 2 1 4 99.0000000 0.0043603 4 STRETCH 3 1 2.4800000 0.0090750 5 BEND 3 1 4 99.0000000 0.0043603 6 BEND 3 1 2 99.0000000 0.0043603 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0099013 RMS GRADIENT = 0.0053955 NSERCH: 0 E= -116.3966190315 GRAD. MAX= 0.0099013 R.M.S.= 0.0053955 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.046988 RADIUS OF STEP TAKEN= 0.04699 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE DETERMINANT OF THE G MATRIX IS 10**( -12) * * * WARNING * * * YOUR B MATRIX HAS A SMALL DETERMINANT. THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES. THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00024687 THE DETERMINANT OF THE G MATRIX IS 10**( -12) * * * WARNING * * * YOUR B MATRIX HAS A SMALL DETERMINANT. THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES. THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000003 THE DETERMINANT OF THE G MATRIX IS 10**( -12) * * * WARNING * * * YOUR B MATRIX HAS A SMALL DETERMINANT. THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES. THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE DETERMINANT OF THE G MATRIX IS 10**( -12) * * * WARNING * * * YOUR B MATRIX HAS A SMALL DETERMINANT. THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES. BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ BI 83.0 0.0000000000 0.0000000000 0.4020199364 CL 17.0 -2.1543598023 0.0000000000 -0.8008488233 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ BI 83.0 0.0000000000 0.0000000000 0.4020199364 CL 17.0 1.0771799011 -1.8657303177 -0.8008488233 CL 17.0 1.0771799011 1.8657303177 -0.8008488233 CL 17.0 -2.1543598023 0.0000000000 -0.8008488233 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 4 1 4.6627469 2.4674196 2 STRETCH 2 1 4.6627469 2.4674196 3 BEND 2 1 4 1.7148082 98.2512730 4 STRETCH 3 1 4.6627469 2.4674196 5 BEND 3 1 4 1.7148082 98.2512730 6 BEND 3 1 2 1.7148082 98.2512730 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS BI CL 1 2.4674196 CL 1 2.4674196 2 98.2512730 CL 1 2.4674196 2 98.2512730 3 98.2512730 1 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 BI 2 CL 3 CL 4 CL 1 BI 0.0000000 2.4674196 * 2.4674196 * 2.4674196 * 2 CL 2.4674196 * 0.0000000 3.7314606 3.7314606 3 CL 2.4674196 * 3.7314606 0.0000000 3.7314606 4 CL 2.4674196 * 3.7314606 3.7314606 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.4 SECONDS, CPU UTILIZATION IS 85.42% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 398046 27 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.26 TOTAL CPU TIME = 3.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.7 SECONDS, CPU UTILIZATION IS 85.75% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 5.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -116.3970097609 -116.3970097609 0.004612292 0.027591151 2 1 0 -116.3972632356 -0.0002534747 0.001579934 0.000777546 3 2 0 -116.3972765539 -0.0000133184 0.000715419 0.000454545 4 3 0 -116.3972792706 -0.0000027166 0.000309559 0.000184487 5 4 0 -116.3972798168 -0.0000005462 0.000121243 0.000052639 6 5 0 -116.3972798570 -0.0000000402 0.000025724 0.000014934 7 6 0 -116.3972798614 -0.0000000044 0.000012214 0.000003347 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -116.3972798614 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.9 SECONDS, CPU UTILIZATION IS 84.32% TIME TO DO MCP GRADIENT INTEGRALS= 0.93 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.97 TOTAL CPU TIME = 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.9 SECONDS, CPU UTILIZATION IS 87.45% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.40 TOTAL CPU TIME = 5.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.3 SECONDS, CPU UTILIZATION IS 90.26% NSERCH= 1 ENERGY= -116.3972799 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 BI 83.0 0.0000000 0.0000000 0.0073757 2 CL 17.0 0.0027382 -0.0047426 -0.0024586 3 CL 17.0 0.0027382 0.0047426 -0.0024586 4 CL 17.0 -0.0054763 0.0000000 -0.0024586 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 4 1 2.4674196 0.0059801 2 STRETCH 2 1 2.4674196 0.0059801 3 BEND 2 1 4 98.2512730 0.0018902 4 STRETCH 3 1 2.4674196 0.0059801 5 BEND 3 1 4 98.2512730 0.0018902 6 BEND 3 1 2 98.2512730 0.0018902 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0073757 RMS GRADIENT = 0.0036800 NSERCH: 1 E= -116.3972798614 GRAD. MAX= 0.0073757 R.M.S.= 0.0036800 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0006608299 PREDICTED ENERGY CHANGE WAS -0.0004090858 RATIO= 1.615 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.076927 TRIM/QA LAMBDA FOR NON-TS MODES = -0.07592056 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE DETERMINANT OF THE G MATRIX IS 10**( -12) * * * WARNING * * * YOUR B MATRIX HAS A SMALL DETERMINANT. THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES. THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00013354 THE DETERMINANT OF THE G MATRIX IS 10**( -12) * * * WARNING * * * YOUR B MATRIX HAS A SMALL DETERMINANT. THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES. THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE DETERMINANT OF THE G MATRIX IS 10**( -12) * * * WARNING * * * YOUR B MATRIX HAS A SMALL DETERMINANT. THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES. THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE DETERMINANT OF THE G MATRIX IS 10**( -12) * * * WARNING * * * YOUR B MATRIX HAS A SMALL DETERMINANT. THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES. BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ BI 83.0 0.0000000000 0.0000000000 0.4050462911 CL 17.0 -2.1327540359 0.0000000000 -0.8068775109 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ BI 83.0 0.0000000000 0.0000000000 0.4050462911 CL 17.0 1.0663770180 -1.8470191751 -0.8068775109 CL 17.0 1.0663770180 1.8470191751 -0.8068775109 CL 17.0 -2.1327540359 0.0000000000 -0.8068775109 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 4 1 4.6355711 2.4530387 2 STRETCH 2 1 4.6355711 2.4530387 3 BEND 2 1 4 1.7050713 97.6933918 4 STRETCH 3 1 4.6355711 2.4530387 5 BEND 3 1 4 1.7050713 97.6933918 6 BEND 3 1 2 1.7050713 97.6933918 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS BI CL 1 2.4530387 CL 1 2.4530387 2 97.6933918 CL 1 2.4530387 2 97.6933918 3 97.6933918 1 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 BI 2 CL 3 CL 4 CL 1 BI 0.0000000 2.4530387 * 2.4530387 * 2.4530387 * 2 CL 2.4530387 * 0.0000000 3.6940384 3.6940384 3 CL 2.4530387 * 3.6940384 0.0000000 3.6940384 4 CL 2.4530387 * 3.6940384 3.6940384 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 5.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.3 SECONDS, CPU UTILIZATION IS 90.30% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 398436 27 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.25 TOTAL CPU TIME = 5.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.5 SECONDS, CPU UTILIZATION IS 90.67% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -116.3973687450 -116.3973687450 0.005902617 0.029497756 2 1 0 -116.3976307801 -0.0002620351 0.001589955 0.000867215 3 2 0 -116.3976402593 -0.0000094792 0.000571735 0.000302583 4 3 0 -116.3976418855 -0.0000016262 0.000282856 0.000131556 5 4 0 -116.3976422382 -0.0000003527 0.000117497 0.000047268 6 5 0 -116.3976422693 -0.0000000311 0.000025811 0.000014493 7 6 0 -116.3976422729 -0.0000000036 0.000008914 0.000003309 8 7 0 -116.3976422730 -0.0000000002 0.000002819 0.000000663 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -116.3976422730 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 6.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 89.87% TIME TO DO MCP GRADIENT INTEGRALS= 0.94 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.98 TOTAL CPU TIME = 7.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.7 SECONDS, CPU UTILIZATION IS 91.04% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.44 TOTAL CPU TIME = 8.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.1 SECONDS, CPU UTILIZATION IS 92.45% NSERCH= 2 ENERGY= -116.3976423 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 BI 83.0 0.0000000 0.0000000 0.0031918 2 CL 17.0 0.0009476 -0.0016413 -0.0010639 3 CL 17.0 0.0009476 0.0016413 -0.0010639 4 CL 17.0 -0.0018952 0.0000000 -0.0010639 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 4 1 2.4530387 0.0021734 2 STRETCH 2 1 2.4530387 0.0021734 3 BEND 2 1 4 97.6933918 0.0000402 4 STRETCH 3 1 2.4530387 0.0021734 5 BEND 3 1 4 97.6933918 0.0000402 6 BEND 3 1 2 97.6933918 0.0000402 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0031918 RMS GRADIENT = 0.0014247 NSERCH: 2 E= -116.3976422730 GRAD. MAX= 0.0031918 R.M.S.= 0.0014247 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0003624117 PREDICTED ENERGY CHANGE WAS -0.0003662774 RATIO= 0.989 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.025379 RADIUS OF STEP TAKEN= 0.02538 CURRENT TRUST RADIUS= 0.10000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE DETERMINANT OF THE G MATRIX IS 10**( -12) * * * WARNING * * * YOUR B MATRIX HAS A SMALL DETERMINANT. THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES. THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000972 THE DETERMINANT OF THE G MATRIX IS 10**( -12) * * * WARNING * * * YOUR B MATRIX HAS A SMALL DETERMINANT. THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES. THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 THE DETERMINANT OF THE G MATRIX IS 10**( -12) * * * WARNING * * * YOUR B MATRIX HAS A SMALL DETERMINANT. THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES. BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ BI 83.0 0.0000000000 0.0000000000 0.4050879953 CL 17.0 -2.1238796186 0.0000000000 -0.8069605882 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ BI 83.0 0.0000000000 0.0000000000 0.4050879953 CL 17.0 1.0619398093 -1.8393337043 -0.8069605882 CL 17.0 1.0619398093 1.8393337043 -0.8069605882 CL 17.0 -2.1238796186 0.0000000000 -0.8069605882 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 4 1 4.6211148 2.4453888 2 STRETCH 2 1 4.6211148 2.4453888 3 BEND 2 1 4 1.7026800 97.5563790 4 STRETCH 3 1 4.6211148 2.4453888 5 BEND 3 1 4 1.7026800 97.5563790 6 BEND 3 1 2 1.7026800 97.5563790 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS BI CL 1 2.4453888 CL 1 2.4453888 2 97.5563790 CL 1 2.4453888 2 97.5563790 3 97.5563790 1 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 BI 2 CL 3 CL 4 CL 1 BI 0.0000000 2.4453888 * 2.4453888 * 2.4453888 * 2 CL 2.4453888 * 0.0000000 3.6786674 3.6786674 3 CL 2.4453888 * 3.6786674 0.0000000 3.6786674 4 CL 2.4453888 * 3.6786674 3.6786674 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 8.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.2 SECONDS, CPU UTILIZATION IS 92.58% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 398606 27 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.24 TOTAL CPU TIME = 8.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.4 SECONDS, CPU UTILIZATION IS 92.77% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -116.3976258895 -116.3976258895 0.003555308 0.016283082 2 1 0 -116.3976875713 -0.0000616819 0.000789229 0.000447307 3 2 0 -116.3976889598 -0.0000013884 0.000170230 0.000094342 4 3 0 -116.3976891297 -0.0000001699 0.000116403 0.000050238 5 4 0 -116.3976891666 -0.0000000369 0.000045438 0.000013349 6 5 0 -116.3976891698 -0.0000000032 0.000009887 0.000005094 7 6 0 -116.3976891702 -0.0000000004 0.000001988 0.000001332 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -116.3976891702 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 8.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 92.26% TIME TO DO MCP GRADIENT INTEGRALS= 0.95 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 9.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.5 SECONDS, CPU UTILIZATION IS 92.99% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.42 TOTAL CPU TIME = 11.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 93.74% NSERCH= 3 ENERGY= -116.3976892 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 BI 83.0 0.0000000 0.0000000 0.0003393 2 CL 17.0 -0.0000117 0.0000202 -0.0001131 3 CL 17.0 -0.0000117 -0.0000202 -0.0001131 4 CL 17.0 0.0000233 0.0000000 -0.0001131 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 4 1 2.4453888 0.0000358 2 STRETCH 2 1 2.4453888 0.0000358 3 BEND 2 1 4 97.5563790 -0.0003894 4 STRETCH 3 1 2.4453888 0.0000358 5 BEND 3 1 4 97.5563790 -0.0003894 6 BEND 3 1 2 97.5563790 -0.0003894 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0003393 RMS GRADIENT = 0.0001137 NSERCH: 3 E= -116.3976891702 GRAD. MAX= 0.0003393 R.M.S.= 0.0001137 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000468972 PREDICTED ENERGY CHANGE WAS -0.0000472723 RATIO= 0.992 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.001955 RADIUS OF STEP TAKEN= 0.00196 CURRENT TRUST RADIUS= 0.05076 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE DETERMINANT OF THE G MATRIX IS 10**( -12) * * * WARNING * * * YOUR B MATRIX HAS A SMALL DETERMINANT. THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES. THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000173 THE DETERMINANT OF THE G MATRIX IS 10**( -12) * * * WARNING * * * YOUR B MATRIX HAS A SMALL DETERMINANT. THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES. THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 THE DETERMINANT OF THE G MATRIX IS 10**( -12) * * * WARNING * * * YOUR B MATRIX HAS A SMALL DETERMINANT. THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES. BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ BI 83.0 0.0000000000 0.0000000000 0.4044698091 CL 17.0 -2.1249137649 0.0000000000 -0.8057291226 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ BI 83.0 0.0000000000 0.0000000000 0.4044698091 CL 17.0 1.0624568825 -1.8402293013 -0.8057291226 CL 17.0 1.0624568825 1.8402293013 -0.8057291226 CL 17.0 -2.1249137649 0.0000000000 -0.8057291226 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 4 1 4.6210814 2.4453711 2 STRETCH 2 1 4.6210814 2.4453711 3 BEND 2 1 4 1.7038084 97.6210322 4 STRETCH 3 1 4.6210814 2.4453711 5 BEND 3 1 4 1.7038084 97.6210322 6 BEND 3 1 2 1.7038084 97.6210322 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS BI CL 1 2.4453711 CL 1 2.4453711 2 97.6210322 CL 1 2.4453711 2 97.6210322 3 97.6210322 1 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 BI 2 CL 3 CL 4 CL 1 BI 0.0000000 2.4453711 * 2.4453711 * 2.4453711 * 2 CL 2.4453711 * 0.0000000 3.6804586 3.6804586 3 CL 2.4453711 * 3.6804586 0.0000000 3.6804586 4 CL 2.4453711 * 3.6804586 3.6804586 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 11.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 93.76% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 398585 27 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.24 TOTAL CPU TIME = 11.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.2 SECONDS, CPU UTILIZATION IS 93.88% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -116.3976893061 -116.3976893061 0.000216812 0.000921379 2 1 0 -116.3976899879 -0.0000006818 0.000062877 0.000074374 3 2 0 -116.3976900613 -0.0000000734 0.000050559 0.000038866 4 3 0 -116.3976900779 -0.0000000166 0.000023414 0.000018181 5 4 0 -116.3976900825 -0.0000000046 0.000004734 0.000003321 6 5 0 -116.3976900826 -0.0000000001 0.000002127 0.000001254 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -116.3976900826 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 11.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.4 SECONDS, CPU UTILIZATION IS 93.54% TIME TO DO MCP GRADIENT INTEGRALS= 0.95 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 12.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.4 SECONDS, CPU UTILIZATION IS 93.95% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.42 TOTAL CPU TIME = 14.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.8 SECONDS, CPU UTILIZATION IS 94.53% NSERCH= 4 ENERGY= -116.3976901 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 BI 83.0 0.0000000 0.0000000 0.0001454 2 CL 17.0 0.0000005 -0.0000008 -0.0000485 3 CL 17.0 0.0000005 0.0000008 -0.0000485 4 CL 17.0 -0.0000009 0.0000000 -0.0000485 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 4 1 2.4453711 0.0000248 2 STRETCH 2 1 2.4453711 0.0000248 3 BEND 2 1 4 97.6210322 -0.0001479 4 STRETCH 3 1 2.4453711 0.0000248 5 BEND 3 1 4 97.6210322 -0.0001479 6 BEND 3 1 2 97.6210322 -0.0001479 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0001454 RMS GRADIENT = 0.0000485 NSERCH: 4 E= -116.3976900826 GRAD. MAX= 0.0001454 R.M.S.= 0.0000485 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000009124 PREDICTED ENERGY CHANGE WAS -0.0000006608 RATIO= 1.381 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.001217 RADIUS OF STEP TAKEN= 0.00122 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE DETERMINANT OF THE G MATRIX IS 10**( -12) * * * WARNING * * * YOUR B MATRIX HAS A SMALL DETERMINANT. THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES. THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000065 THE DETERMINANT OF THE G MATRIX IS 10**( -12) * * * WARNING * * * YOUR B MATRIX HAS A SMALL DETERMINANT. THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES. THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 THE DETERMINANT OF THE G MATRIX IS 10**( -12) * * * WARNING * * * YOUR B MATRIX HAS A SMALL DETERMINANT. THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES. BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ BI 83.0 0.0000000000 0.0000000000 0.4040818959 CL 17.0 -2.1254887718 0.0000000000 -0.8049563753 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ BI 83.0 0.0000000000 0.0000000000 0.4040818959 CL 17.0 1.0627443859 -1.8407272718 -0.8049563753 CL 17.0 1.0627443859 1.8407272718 -0.8049563753 CL 17.0 -2.1254887718 0.0000000000 -0.8049563753 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 4 1 4.6209408 2.4452967 2 STRETCH 2 1 4.6209408 2.4452967 3 BEND 2 1 4 1.7044966 97.6604597 4 STRETCH 3 1 4.6209408 2.4452967 5 BEND 3 1 4 1.7044966 97.6604597 6 BEND 3 1 2 1.7044966 97.6604597 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS BI CL 1 2.4452967 CL 1 2.4452967 2 97.6604597 CL 1 2.4452967 2 97.6604597 3 97.6604597 1 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 BI 2 CL 3 CL 4 CL 1 BI 0.0000000 2.4452967 * 2.4452967 * 2.4452967 * 2 CL 2.4452967 * 0.0000000 3.6814545 3.6814545 3 CL 2.4452967 * 3.6814545 0.0000000 3.6814545 4 CL 2.4452967 * 3.6814545 3.6814545 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 14.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.8 SECONDS, CPU UTILIZATION IS 94.54% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 398574 27 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.23 TOTAL CPU TIME = 14.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.1 SECONDS, CPU UTILIZATION IS 94.50% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -116.3976899530 -116.3976899530 0.000134812 0.000510947 2 1 0 -116.3976902056 -0.0000002526 0.000038652 0.000047535 3 2 0 -116.3976902329 -0.0000000273 0.000029515 0.000023969 4 3 0 -116.3976902391 -0.0000000062 0.000014534 0.000011516 5 4 0 -116.3976902409 -0.0000000018 0.000002758 0.000002024 6 5 0 -116.3976902409 0.0000000000 0.000001268 0.000000768 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -116.3976902409 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 14.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.2 SECONDS, CPU UTILIZATION IS 94.22% TIME TO DO MCP GRADIENT INTEGRALS= 0.95 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 15.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 16.2 SECONDS, CPU UTILIZATION IS 94.57% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.43 TOTAL CPU TIME = 16.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.7 SECONDS, CPU UTILIZATION IS 95.01% NSERCH= 5 ENERGY= -116.3976902 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 BI 83.0 0.0000000 0.0000000 -0.0000001 2 CL 17.0 -0.0000001 0.0000001 0.0000000 3 CL 17.0 -0.0000001 -0.0000001 0.0000000 4 CL 17.0 0.0000001 0.0000000 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 4 1 2.4452967 -0.0000001 2 STRETCH 2 1 2.4452967 -0.0000001 3 BEND 2 1 4 97.6604597 -0.0000002 4 STRETCH 3 1 2.4452967 -0.0000001 5 BEND 3 1 4 97.6604597 -0.0000002 6 BEND 3 1 2 97.6604597 -0.0000002 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0000001 RMS GRADIENT = 0.0000001 NSERCH: 5 E= -116.3976902409 GRAD. MAX= 0.0000001 R.M.S.= 0.0000001 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ BI 83.0 0.0000000000 0.0000000000 0.4040818959 CL 17.0 -2.1254887718 0.0000000000 -0.8049563753 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ BI 83.0 0.0000000000 0.0000000000 0.4040818959 CL 17.0 1.0627443859 -1.8407272718 -0.8049563753 CL 17.0 1.0627443859 1.8407272718 -0.8049563753 CL 17.0 -2.1254887718 0.0000000000 -0.8049563753 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 4 1 4.6209408 2.4452967 2 STRETCH 2 1 4.6209408 2.4452967 3 BEND 2 1 4 1.7044966 97.6604597 4 STRETCH 3 1 4.6209408 2.4452967 5 BEND 3 1 4 1.7044966 97.6604597 6 BEND 3 1 2 1.7044966 97.6604597 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS BI CL 1 2.4452967 CL 1 2.4452967 2 97.6604597 CL 1 2.4452967 2 97.6604597 3 97.6604597 1 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 BI 2 CL 3 CL 4 CL 1 BI 0.0000000 2.4452967 * 2.4452967 * 2.4452967 * 2 CL 2.4452967 * 0.0000000 3.6814545 3.6814545 3 CL 2.4452967 * 3.6814545 0.0000000 3.6814545 4 CL 2.4452967 * 3.6814545 3.6814545 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 89.2979158210 ELECTRONIC ENERGY = -205.6956060619 TOTAL ENERGY = -116.3976902409 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -1.4486 -1.4486 -1.4405 -1.4405 -1.4378 E E E E A1 1 BI 1 S 0.000000 0.000000 0.000000 0.000000 0.007241 2 BI 1 S 0.000000 0.000000 0.000000 0.000000 0.008745 3 BI 1 S 0.000000 0.000000 0.000000 0.000000 0.000051 4 BI 1 X -0.001899 0.000000 0.000246 0.000000 0.000000 5 BI 1 Y 0.000000 -0.001899 0.000000 0.000246 0.000000 6 BI 1 Z 0.000000 0.000000 0.000000 0.000000 -0.001472 7 BI 1 X -0.002492 0.000000 -0.003156 0.000000 0.000000 8 BI 1 Y 0.000000 -0.002492 0.000000 -0.003156 0.000000 9 BI 1 Z 0.000000 0.000000 0.000000 0.000000 0.004878 10 BI 1 X -0.001248 0.000000 0.001588 0.000000 0.000000 11 BI 1 Y 0.000000 -0.001248 0.000000 0.001588 0.000000 12 BI 1 Z 0.000000 0.000000 0.000000 0.000000 -0.004090 13 BI 1 XX 0.711151 0.000000 -0.489714 0.000000 0.500492 14 BI 1 YY -0.711151 0.000000 0.489714 0.000000 0.500492 15 BI 1 ZZ 0.000000 0.000000 0.000000 0.000000 -1.000985 16 BI 1 XY 0.000000 -0.821167 0.000000 0.565474 0.000000 17 BI 1 XZ 0.555236 0.000000 0.825531 0.000000 0.000000 18 BI 1 YZ 0.000000 0.555236 0.000000 0.825531 0.000000 19 BI 1 XX -0.001275 0.000000 0.003712 0.000000 -0.002423 20 BI 1 YY 0.001275 0.000000 -0.003712 0.000000 -0.002423 21 BI 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.004847 22 BI 1 XY 0.000000 0.001472 0.000000 -0.004286 0.000000 23 BI 1 XZ 0.001498 0.000000 -0.002631 0.000000 0.000000 24 BI 1 YZ 0.000000 0.001498 0.000000 -0.002631 0.000000 25 CL 2 S -0.022332 0.038681 -0.006195 0.010730 0.006522 26 CL 2 S -0.009175 0.015891 -0.002603 0.004508 0.002682 27 CL 2 X 0.005834 -0.006601 -0.002176 -0.005159 -0.000145 28 CL 2 Y -0.006601 0.013456 -0.005159 0.003781 0.000251 29 CL 2 Z -0.005288 0.009159 0.000107 -0.000185 0.004840 30 CL 2 X 0.003110 -0.002108 -0.001839 -0.002673 0.000105 31 CL 2 Y -0.002108 0.005545 -0.002673 0.001248 -0.000182 32 CL 2 Z -0.002015 0.003491 0.000547 -0.000947 0.003437 33 CL 2 XX 0.000118 -0.001719 0.001432 0.001128 -0.000481 34 CL 2 YY -0.000478 0.002342 -0.002401 0.000551 -0.000815 35 CL 2 ZZ 0.000359 -0.000623 0.000970 -0.001679 0.001295 36 CL 2 XY 0.002344 -0.003051 -0.000333 -0.001829 0.000334 37 CL 2 XZ 0.001957 -0.001733 -0.000777 -0.000646 -0.001138 38 CL 2 YZ -0.001733 0.003958 -0.000646 -0.000032 0.001971 39 CL 3 S -0.022332 -0.038681 -0.006195 -0.010730 0.006522 40 CL 3 S -0.009175 -0.015891 -0.002603 -0.004508 0.002682 41 CL 3 X 0.005834 0.006601 -0.002176 0.005159 -0.000145 42 CL 3 Y 0.006601 0.013456 0.005159 0.003781 -0.000251 43 CL 3 Z -0.005288 -0.009159 0.000107 0.000185 0.004840 44 CL 3 X 0.003110 0.002108 -0.001839 0.002673 0.000105 45 CL 3 Y 0.002108 0.005545 0.002673 0.001248 0.000182 46 CL 3 Z -0.002015 -0.003491 0.000547 0.000947 0.003437 47 CL 3 XX 0.000118 0.001719 0.001432 -0.001128 -0.000481 48 CL 3 YY -0.000478 -0.002342 -0.002401 -0.000551 -0.000815 49 CL 3 ZZ 0.000359 0.000623 0.000970 0.001679 0.001295 50 CL 3 XY -0.002344 -0.003051 0.000333 -0.001829 -0.000334 51 CL 3 XZ 0.001957 0.001733 -0.000777 0.000646 -0.001138 52 CL 3 YZ 0.001733 0.003958 0.000646 -0.000032 -0.001971 53 CL 4 S 0.044665 0.000000 0.012390 0.000000 0.006522 54 CL 4 S 0.018349 0.000000 0.005206 0.000000 0.002682 55 CL 4 X 0.017267 0.000000 0.006759 0.000000 0.000290 56 CL 4 Y 0.000000 0.002023 0.000000 -0.005155 0.000000 57 CL 4 Z 0.010575 0.000000 -0.000213 0.000000 0.004840 58 CL 4 X 0.006762 0.000000 0.002791 0.000000 -0.000210 59 CL 4 Y 0.000000 0.001893 0.000000 -0.003382 0.000000 60 CL 4 Z 0.004031 0.000000 -0.001094 0.000000 0.003437 61 CL 4 XX 0.004174 0.000000 0.002387 0.000000 -0.000981 62 CL 4 YY -0.003455 0.000000 -0.000448 0.000000 -0.000314 63 CL 4 ZZ -0.000719 0.000000 -0.001939 0.000000 0.001295 64 CL 4 XY 0.000000 0.001009 0.000000 -0.002405 0.000000 65 CL 4 XZ 0.004959 0.000000 0.000341 0.000000 0.002276 66 CL 4 YZ 0.000000 0.000956 0.000000 -0.001150 0.000000 6 7 8 9 10 -1.1242 -1.0891 -1.0891 -0.7895 -0.5267 A1 E E A1 E 1 BI 1 S -0.225228 0.000000 0.000000 -0.676470 0.000000 2 BI 1 S -0.170466 0.000000 0.000000 -0.499413 0.000000 3 BI 1 S -0.160762 0.000000 0.000000 -0.602760 0.000000 4 BI 1 X 0.000000 0.048476 0.000000 0.000000 0.178512 5 BI 1 Y 0.000000 0.000000 0.048476 0.000000 0.000000 6 BI 1 Z 0.036046 0.000000 0.000000 -0.005053 0.000000 7 BI 1 X 0.000000 0.059435 0.000000 0.000000 0.252968 8 BI 1 Y 0.000000 0.000000 0.059435 0.000000 0.000000 9 BI 1 Z 0.045514 0.000000 0.000000 -0.012578 0.000000 10 BI 1 X 0.000000 0.033770 0.000000 0.000000 0.144763 11 BI 1 Y 0.000000 0.000000 0.033770 0.000000 0.000000 12 BI 1 Z 0.013271 0.000000 0.000000 -0.016915 0.000000 13 BI 1 XX 0.014020 0.077578 0.000000 0.001786 0.036920 14 BI 1 YY 0.014020 -0.077578 0.000000 0.001786 -0.036920 15 BI 1 ZZ -0.028041 0.000000 0.000000 -0.003573 0.000000 16 BI 1 XY 0.000000 0.000000 -0.089580 0.000000 0.000000 17 BI 1 XZ 0.000000 0.105194 0.000000 0.000000 0.081962 18 BI 1 YZ 0.000000 0.000000 0.105194 0.000000 0.000000 19 BI 1 XX -0.001421 -0.019474 0.000000 0.001612 -0.023131 20 BI 1 YY -0.001421 0.019474 0.000000 0.001612 0.023131 21 BI 1 ZZ 0.002842 0.000000 0.000000 -0.003224 0.000000 22 BI 1 XY 0.000000 0.000000 0.022486 0.000000 0.000000 23 BI 1 XZ 0.000000 -0.028015 0.000000 0.000000 -0.056887 24 BI 1 YZ 0.000000 0.000000 -0.028015 0.000000 0.000000 25 CL 2 S -0.360461 0.274942 -0.476213 0.162295 -0.043416 26 CL 2 S -0.185689 0.140989 -0.244200 0.121157 -0.045407 27 CL 2 X 0.014408 -0.000864 0.008452 0.055359 0.082007 28 CL 2 Y -0.024956 0.008452 -0.010624 -0.095885 0.206449 29 CL 2 Z -0.014292 0.006078 -0.010527 -0.061736 0.120083 30 CL 2 X 0.008128 -0.003515 0.002534 0.031547 0.063945 31 CL 2 Y -0.014079 0.002534 -0.006441 -0.054641 0.157932 32 CL 2 Z -0.011352 0.003089 -0.005351 -0.035342 0.091597 33 CL 2 XX 0.002847 -0.001045 0.002040 0.004913 -0.013857 34 CL 2 YY -0.004689 0.001595 -0.002993 -0.007844 0.013809 35 CL 2 ZZ 0.001842 -0.000550 0.000953 0.002932 0.000048 36 CL 2 XY 0.007536 -0.002906 0.004879 0.012757 -0.002737 37 CL 2 XZ 0.004897 -0.001669 0.003552 0.008456 -0.000545 38 CL 2 YZ -0.008483 0.003552 -0.005771 -0.014647 0.017327 39 CL 3 S -0.360461 0.274942 0.476213 0.162295 -0.043416 40 CL 3 S -0.185689 0.140989 0.244200 0.121157 -0.045407 41 CL 3 X 0.014408 -0.000864 -0.008452 0.055359 0.082007 42 CL 3 Y 0.024956 -0.008452 -0.010624 0.095885 -0.206449 43 CL 3 Z -0.014292 0.006078 0.010527 -0.061736 0.120083 44 CL 3 X 0.008128 -0.003515 -0.002534 0.031547 0.063945 45 CL 3 Y 0.014079 -0.002534 -0.006441 0.054641 -0.157932 46 CL 3 Z -0.011352 0.003089 0.005351 -0.035342 0.091597 47 CL 3 XX 0.002847 -0.001045 -0.002040 0.004913 -0.013857 48 CL 3 YY -0.004689 0.001595 0.002993 -0.007844 0.013809 49 CL 3 ZZ 0.001842 -0.000550 -0.000953 0.002932 0.000048 50 CL 3 XY -0.007536 0.002906 0.004879 -0.012757 0.002737 51 CL 3 XZ 0.004897 -0.001669 -0.003552 0.008456 -0.000545 52 CL 3 YZ 0.008483 -0.003552 -0.005771 0.014647 -0.017327 53 CL 4 S -0.360461 -0.549883 0.000000 0.162295 0.086832 54 CL 4 S -0.185689 -0.281978 0.000000 0.121157 0.090814 55 CL 4 X -0.028816 -0.015504 0.000000 -0.110718 -0.275574 56 CL 4 Y 0.000000 0.000000 0.004016 0.000000 0.000000 57 CL 4 Z -0.014292 -0.012156 0.000000 -0.061736 -0.240165 58 CL 4 X -0.016257 -0.007904 0.000000 -0.063094 -0.209601 59 CL 4 Y 0.000000 0.000000 -0.002053 0.000000 0.000000 60 CL 4 Z -0.011352 -0.006178 0.000000 -0.035342 -0.183194 61 CL 4 XX -0.008457 -0.006229 0.000000 -0.014223 -0.017890 62 CL 4 YY 0.006615 0.005128 0.000000 0.011291 0.017986 63 CL 4 ZZ 0.001842 0.001101 0.000000 0.002932 -0.000097 64 CL 4 XY 0.000000 0.000000 -0.000154 0.000000 0.000000 65 CL 4 XZ -0.009795 -0.007821 0.000000 -0.016913 -0.030555 66 CL 4 YZ 0.000000 0.000000 0.000381 0.000000 0.000000 11 12 13 14 15 -0.5267 -0.5049 -0.4737 -0.4737 -0.4528 E A1 E E A2 1 BI 1 S 0.000000 0.122754 0.000000 0.000000 0.000000 2 BI 1 S 0.000000 0.071799 0.000000 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0.054130 44 CL 3 X -0.184019 -0.061599 0.032927 0.067662 -0.075108 45 CL 3 Y -0.318731 0.032927 -0.023577 0.117193 0.038168 46 CL 3 Z 0.049836 -0.038997 -0.067545 -0.011094 0.023314 47 CL 3 XX 0.001120 0.062459 -0.003731 0.014332 -0.085167 48 CL 3 YY -0.022921 -0.094754 -0.052206 -0.078990 0.153328 49 CL 3 ZZ 0.021801 0.032295 0.055937 0.064658 -0.068161 50 CL 3 XY -0.024042 -0.027987 -0.123083 -0.093322 -0.097909 51 CL 3 XZ 0.003198 0.019905 0.070102 -0.000093 0.107062 52 CL 3 YZ 0.005539 0.070102 0.100853 -0.000162 0.006191 53 CL 4 S 0.091452 -0.002996 0.000000 -0.015368 -0.005970 54 CL 4 S 0.237478 0.282369 0.000000 -0.221375 0.058760 55 CL 4 X 0.200808 -0.158328 0.000000 0.087180 0.020876 56 CL 4 Y 0.000000 0.000000 0.004209 0.000000 0.000000 57 CL 4 Z 0.026260 0.000604 0.000000 0.001987 -0.108260 58 CL 4 X 0.368039 -0.004567 0.000000 -0.135323 -0.008999 59 CL 4 Y 0.000000 0.000000 -0.080610 0.000000 0.000000 60 CL 4 Z 0.049836 0.077995 0.000000 -0.011094 -0.046628 61 CL 4 XX -0.034942 0.152881 0.000000 -0.125652 -0.040546 62 CL 4 YY 0.013141 -0.088291 0.000000 0.060993 -0.095777 63 CL 4 ZZ 0.021801 -0.064590 0.000000 0.064658 0.136323 64 CL 4 XY 0.000000 0.000000 -0.074608 0.000000 0.000000 65 CL 4 XZ -0.006395 0.141326 0.000000 0.000187 0.117785 66 CL 4 YZ 0.000000 0.000000 -0.020568 0.000000 0.000000 26 27 28 0.4195 0.4329 0.5825 E A1 E 1 BI 1 S 0.000000 0.014358 0.000000 2 BI 1 S 0.000000 0.078147 0.000000 3 BI 1 S 0.000000 -0.112105 0.000000 4 BI 1 X 0.000000 0.000000 -0.116090 5 BI 1 Y -0.139123 0.000000 0.000000 6 BI 1 Z 0.000000 -0.255202 0.000000 7 BI 1 X 0.000000 0.000000 -0.494234 8 BI 1 Y -0.459063 0.000000 0.000000 9 BI 1 Z 0.000000 -0.853151 0.000000 10 BI 1 X 0.000000 0.000000 1.188348 11 BI 1 Y 0.434586 0.000000 0.000000 12 BI 1 Z 0.000000 0.835226 0.000000 13 BI 1 XX 0.000000 -0.172191 0.199837 14 BI 1 YY 0.000000 -0.172191 -0.199837 15 BI 1 ZZ 0.000000 0.344381 0.000000 16 BI 1 XY 0.325617 0.000000 0.000000 17 BI 1 XZ 0.000000 0.000000 0.290285 18 BI 1 YZ 0.215312 0.000000 0.000000 19 BI 1 XX 0.000000 0.404779 -0.639842 20 BI 1 YY 0.000000 0.404779 0.639842 21 BI 1 ZZ 0.000000 -0.809558 0.000000 22 BI 1 XY -0.751830 0.000000 0.000000 23 BI 1 XZ 0.000000 0.000000 -0.903336 24 BI 1 YZ -0.515367 0.000000 0.000000 25 CL 2 S -0.005171 0.001433 -0.128200 26 CL 2 S 0.050888 0.074398 -0.245702 27 CL 2 X -0.098909 -0.024296 -0.122233 28 CL 2 Y -0.036229 0.042083 0.071720 29 CL 2 Z -0.093756 -0.158056 0.061307 30 CL 2 X -0.038168 -0.015358 0.185921 31 CL 2 Y -0.031036 0.026601 -0.335924 32 CL 2 Z -0.040381 -0.080411 -0.226902 33 CL 2 XX -0.143821 -0.020520 -0.063223 34 CL 2 YY 0.025762 -0.047064 0.089503 35 CL 2 ZZ 0.118059 0.067584 -0.026279 36 CL 2 XY 0.024640 0.026543 -0.035432 37 CL 2 XZ -0.006191 -0.085443 -0.127908 38 CL 2 YZ 0.114211 0.147992 -0.004149 39 CL 3 S 0.005171 0.001433 -0.128200 40 CL 3 S -0.050888 0.074398 -0.245702 41 CL 3 X 0.098909 -0.024296 -0.122233 42 CL 3 Y -0.036229 -0.042083 -0.071720 43 CL 3 Z 0.093756 -0.158056 0.061307 44 CL 3 X 0.038168 -0.015358 0.185921 45 CL 3 Y -0.031036 -0.026601 0.335924 46 CL 3 Z 0.040381 -0.080411 -0.226902 47 CL 3 XX 0.143821 -0.020520 -0.063223 48 CL 3 YY -0.025762 -0.047064 0.089503 49 CL 3 ZZ -0.118059 0.067584 -0.026279 50 CL 3 XY 0.024640 -0.026543 0.035432 51 CL 3 XZ 0.006191 -0.085443 -0.127908 52 CL 3 YZ 0.114211 -0.147992 0.004149 53 CL 4 S 0.000000 0.001433 0.256401 54 CL 4 S 0.000000 0.074398 0.491404 55 CL 4 X 0.000000 0.048593 -0.246456 56 CL 4 Y -0.207545 0.000000 0.000000 57 CL 4 Z 0.000000 -0.158056 -0.122613 58 CL 4 X 0.000000 0.030716 0.767758 59 CL 4 Y -0.097145 0.000000 0.000000 60 CL 4 Z 0.000000 -0.080411 0.453803 61 CL 4 XX 0.000000 -0.060335 -0.155790 62 CL 4 YY 0.000000 -0.007249 0.103232 63 CL 4 ZZ 0.000000 0.067584 0.052558 64 CL 4 XY 0.194223 0.000000 0.000000 65 CL 4 XZ 0.000000 0.170886 -0.120722 66 CL 4 YZ 0.103488 0.000000 0.000000 ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -380.2182414619 TWO ELECTRON ENERGY = 174.5226354000 NUCLEAR REPULSION ENERGY = 89.2979158210 ------------------ TOTAL ENERGY = -116.3976902409 ELECTRON-ELECTRON POTENTIAL ENERGY = 174.5226354000 NUCLEUS-ELECTRON POTENTIAL ENERGY = -586.3576188036 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 89.2979158210 ------------------ TOTAL POTENTIAL ENERGY = -322.5370675826 TOTAL KINETIC ENERGY = 206.1393773416 VIRIAL RATIO (V/T) = 1.5646552917 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.975952 1.975952 1.996744 1.996744 1.997507 2 0.004083 0.011949 0.000872 0.001298 0.000831 3 0.004083 0.011949 0.000872 0.001298 0.000831 4 0.015881 0.000151 0.001511 0.000659 0.000831 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.252740 0.104317 0.104317 1.380953 0.433482 2 0.582420 0.315901 0.947887 0.206349 0.382351 3 0.582420 0.315901 0.947887 0.206349 0.382351 4 0.582420 1.263880 -0.000092 0.206349 0.801816 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.433482 0.401882 0.051492 0.051492 0.000000 2 0.661994 0.532706 0.665609 0.633396 0.666667 3 0.661994 0.532706 0.665609 0.633396 0.666667 4 0.242530 0.532706 0.617289 0.681716 0.666667 16 17 18 2.000000 2.000000 2.000000 1 0.031834 0.031834 0.615649 2 0.503934 0.808177 0.461450 3 0.503934 0.808177 0.461450 4 0.960298 0.351812 0.461450 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 BI 1 S -0.00286 0.21052 2 BI 1 S 0.68396 0.34996 3 BI 1 S 1.19858 0.45504 4 BI 1 X 0.00996 0.02898 5 BI 1 Y 0.00996 0.02899 6 BI 1 Z 0.01465 0.04168 7 BI 1 X 0.29497 0.23742 8 BI 1 Y 0.29497 0.23724 9 BI 1 Z 0.41979 0.36051 10 BI 1 X 0.18615 0.26268 11 BI 1 Y 0.18615 0.26295 12 BI 1 Z 0.29785 0.39491 13 BI 1 XX 2.00397 1.30409 14 BI 1 YY 2.00391 1.30404 15 BI 1 ZZ 2.00391 1.30013 16 BI 1 XY 2.00234 1.91225 17 BI 1 XZ 2.00234 1.90948 18 BI 1 YZ 0.00000 1.90941 19 BI 1 XX 0.03279 0.34562 20 BI 1 YY 0.05188 0.34520 21 BI 1 ZZ 0.05188 0.36723 22 BI 1 XY 0.04461 0.18095 23 BI 1 XZ 0.04461 0.16132 24 BI 1 YZ 0.00000 0.16100 25 CL 2 S 1.32051 0.84130 26 CL 2 S 0.62871 0.34856 27 CL 2 X 1.02038 0.99596 28 CL 2 Y 0.93856 0.90739 29 CL 2 Z 1.01871 0.99500 30 CL 2 X 0.84004 0.85047 31 CL 2 Y 0.76319 0.77822 32 CL 2 Z 0.83509 0.84676 33 CL 2 XX 0.00262 0.24145 34 CL 2 YY 0.00373 0.24340 35 CL 2 ZZ 0.00602 0.24145 36 CL 2 XY 0.00313 0.00676 37 CL 2 XZ 0.00717 0.00365 38 CL 2 YZ 0.00000 0.00874 39 CL 3 S 1.32051 0.84130 40 CL 3 S 0.62871 0.34856 41 CL 3 X 1.02038 0.99596 42 CL 3 Y 0.93856 0.90739 43 CL 3 Z 1.01871 0.99500 44 CL 3 X 0.84004 0.85047 45 CL 3 Y 0.76319 0.77822 46 CL 3 Z 0.83509 0.84676 47 CL 3 XX 0.00262 0.24145 48 CL 3 YY 0.00373 0.24340 49 CL 3 ZZ 0.00602 0.24145 50 CL 3 XY 0.00313 0.00676 51 CL 3 XZ 0.00717 0.00365 52 CL 3 YZ 0.00000 0.00874 53 CL 4 S 1.32051 0.84163 54 CL 4 S 0.62871 0.34919 55 CL 4 X 0.89766 0.86403 56 CL 4 Y 1.06129 1.03943 57 CL 4 Z 1.01871 0.99545 58 CL 4 X 0.72477 0.74378 59 CL 4 Y 0.87846 0.88199 60 CL 4 Z 0.83509 0.84856 61 CL 4 XX 0.00262 0.24691 62 CL 4 YY 0.00717 0.24220 63 CL 4 ZZ 0.00258 0.24194 64 CL 4 XY 0.00919 0.00253 65 CL 4 XZ 0.00111 0.01158 66 CL 4 YZ 0.00000 0.00097 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 13.2671235 2 0.1897501 7.2227539 3 0.1897501 -0.0123143 7.2227539 4 0.1897501 -0.0123143 -0.0123143 7.2227539 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 BI 13.836374 1.163626 14.071592 0.928408 2 CL 7.387875 -0.387875 7.309096 -0.309096 3 CL 7.387875 -0.387875 7.309096 -0.309096 4 CL 7.387875 -0.387875 7.310217 -0.310217 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 BI 1.88 1.71 10.24 0.00 0.00 0.00 0.00 13.84 2 CL 1.95 5.42 0.02 0.00 0.00 0.00 0.00 7.39 3 CL 1.95 5.42 0.02 0.00 0.00 0.00 0.00 7.39 4 CL 1.95 5.42 0.02 0.00 0.00 0.00 0.00 7.39 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.445 0.893 1 3 2.445 0.893 1 4 2.445 0.893 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 BI 2.678 2.678 0.000 2 CL 0.925 0.925 0.000 3 CL 0.925 0.925 0.000 4 CL 0.925 0.925 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 4.622346 4.622346 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 16.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.7 SECONDS, CPU UTILIZATION IS 94.80% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -116.3976902409 1.323488980E-23-2.646977960E-23-7.010087920E-08-7.340649044E-08 1.271437711E-07 2.336695973E-08-7.340649044E-08-1.271437711E-07 2.336695973E-08 1.468129809E-07 -6.617444900E-24 2.336695973E-08 2.709050051E-14 6.562775132E-14 4.622346281E+00 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 16.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.7 SECONDS, CPU UTILIZATION IS 94.75% 1074666 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:30:26 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 16.580 + 0.218 = 16.799 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 240162 Jun 20 13:30 /mnt/disk2/nikita/scr/exam38.dat -rw-r--r-- 1 nikita 942 Jun 20 13:30 /mnt/disk2/nikita/scr/exam38.F05 -rw-r--r-- 1 nikita 4860432 Jun 20 13:30 /mnt/disk2/nikita/scr/exam38.F08 -rw-r--r-- 1 nikita 2094080 Jun 20 13:30 /mnt/disk2/nikita/scr/exam38.F10 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:30:29 EDT 2013 0.260u 0.132s 0:21.11 1.8% 0+0k 0+0io 0pf+0w