****************************************************** *PC GAMESS version 7.1.F (Firefly), build number 5211* * Compiled on Tuesday, 17-02-2009, 16:27:05 * *Code development and Intel/AMD specific optimization* * Copyright (c) 1994, 2009 by Alex A. Granovsky, * * Department of Chemistry, * * Moscow State University, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * PC GAMESS homepage: * * http://classic.chem.msu.su/gran/gamess/index.html * * e-mail: * * gran@classic.chem.msu.su * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** ****************************************************** * PARTIALLY BASED ON GAMESS (US) VERSION 6 JUN 1999, * * GAMESS (US) VERSIONS 6 SEP 2001 AND 12 DEC 2003 * * 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) * ****************************************************** Intel Core2/ Win32 PC GAMESS version running under Windows NT Running on Intel CPU: Brand ID 0, Family 6, Model 23, Stepping 10 CPU Brand String : Intel(R) Core(TM)2 Duo CPU T6400 @ 2.00GHz CPU Features : CMOV, MMX, SSE, SSE2, SSE3, SSSE3, SSE4.1, MWAIT, EM64T Data cache size : L1 32 KB, L2 2048 KB, L3 0 KB max # of cores/package : 2 max # of threads/package : 2 max cache sharing level : 2 Operating System successfully passed SSE support test. PARALLEL VERSION (UNIFIED) RUNNING SEQUENTIALLY ON SINGLE NODE WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! EXECUTION OF PC GAMESS BEGUN 4:57:40 LT 18-OCT-2009 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>!============== SCFTYP, NZVAR, MAXIT & SYSTEM ============== INPUT CARD> $CONTRL INPUT CARD> !EXETYP=CHECK INPUT CARD> SCFTYP=UHF INPUT CARD> NZVAR=21 INPUT CARD> MAXIT=10000 INPUT CARD> $END INPUT CARD> INPUT CARD> $SYSTEM INPUT CARD> MWORDS=50 INPUT CARD> TIMLIM=10000 INPUT CARD> FASTF=.T. INPUT CARD> WSCTL=.T. INPUT CARD> L2SIZE=1750 INPUT CARD> $END INPUT CARD> INPUT CARD> INPUT CARD>!============== Run Type ============== INPUT CARD> $CONTRL INPUT CARD> RUNTYP=RSURFACE INPUT CARD> $END INPUT CARD> INPUT CARD> INPUT CARD>!============== DLC ============== INPUT CARD>!-- Automatic generation of internal coordinates -- INPUT CARD> $ZMAT INPUT CARD> DLC=.T. INPUT CARD> AUTO=.T. INPUT CARD> $END INPUT CARD> INPUT CARD> $STATPT INPUT CARD> NOREG=5 INPUT CARD> NSTEP=200 INPUT CARD> ITBMAT=50 INPUT CARD> $END INPUT CARD> INPUT CARD> INPUT CARD>!============== Functional ============== INPUT CARD> $CONTRL INPUT CARD> DFTTYP=B3LYP INPUT CARD> $END INPUT CARD> INPUT CARD> INPUT CARD>!============== Basis ============== INPUT CARD> $BASIS INPUT CARD> GBASIS=TZV INPUT CARD> NPFUNC=1 INPUT CARD> NDFUNC=1 INPUT CARD> NFFUNC=1 INPUT CARD> $END 50000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=TZV IGAUSS= 0 POLAR=HONDO7 NDFUNC= 1 NFFUNC= 1 DIFFSP= F NPFUNC= 1 DIFFS= F RUN TITLE --------- Method Proper, Urea, Nickel, Symmetry, RSURFACE THE POINT GROUP OF THE MOLECULE IS CS THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0000000000 0.0000000000 0.0000000000 C 6.0 0.0000000000 2.3018987905 0.0000000000 N 7.0 -2.1921823201 3.6954161820 0.0000000000 N 7.0 2.1921823201 3.6954161820 0.0000000000 H 1.0 -3.8256018242 2.7325347265 0.0000000000 H 1.0 3.8256018242 2.7325347265 0.0000000000 H 1.0 -2.2463395048 5.5903887672 0.0000000000 H 1.0 2.2463395048 5.5903887672 0.0000000000 NI 28.0 0.0000000000 0.0000000000 11.3383559263 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2181125 * 2.2737241 * 2.2737241 * 2 C 1.2181125 * 0.0000000 1.3745937 * 1.3745937 * 3 N 2.2737241 * 1.3745937 * 0.0000000 2.3201060 * 4 N 2.2737241 * 1.3745937 * 2.3201060 * 0.0000000 5 H 2.4878071 * 2.0372071 * 1.0033736 * 3.2249812 6 H 2.4878071 * 2.0372071 * 3.2249812 1.0033736 * 7 H 3.1881991 2.1074418 * 1.0031858 * 2.5538709 * 8 H 3.1881991 2.1074418 * 2.5538709 * 1.0031858 * 9 NI 6.0000000 6.1224013 6.4163713 6.4163713 H H H H 1 O 2.4878071 * 2.4878071 * 3.1881991 3.1881991 2 C 2.0372071 * 2.0372071 * 2.1074418 * 2.1074418 * 3 N 1.0033736 * 3.2249812 1.0031858 * 2.5538709 * 4 N 3.2249812 1.0033736 * 2.5538709 * 1.0031858 * 5 H 0.0000000 4.0488429 1.7278589 * 3.5512407 6 H 4.0488429 0.0000000 3.5512407 1.7278589 * 7 H 1.7278589 * 3.5512407 0.0000000 2.3774235 * 8 H 3.5512407 1.7278589 * 2.3774235 * 0.0000000 9 NI 6.4953202 6.4953202 6.7944546 6.7944546 NI 1 O 6.0000000 2 C 6.1224013 3 N 6.4163713 4 N 6.4163713 5 H 6.4953202 6 H 6.4953202 7 H 6.7944546 8 H 6.7944546 9 NI 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 PRIM EXPONENT CONTRACTION COEFFICIENTS O 1 S 1 18050.000000 0.840163 ( 0.000757) 1 S 2 2660.000000 1.601303 ( 0.006066) 1 S 3 585.700000 2.781646 ( 0.032782) 1 S 4 160.900000 4.269726 ( 0.132609) 1 S 5 51.160000 5.410311 ( 0.396839) 1 S 6 17.900000 3.365171 ( 0.542572) 2 S 7 17.900000 1.628030 ( 0.262490) 2 S 8 6.639000 2.269241 ( 0.769828) 3 S 9 2.077000 1.233069 ( 1.000000) 4 S 10 0.773600 0.587892 ( 1.000000) 5 S 11 0.255800 0.256351 ( 1.000000) 6 P 12 49.830000 3.086979 ( 0.016358) 6 P 13 11.490000 3.209947 ( 0.106453) 6 P 14 3.609000 2.476707 ( 0.349302) 6 P 15 1.321000 1.326645 ( 0.657183) 7 P 16 0.482100 0.572613 ( 1.000000) 8 P 17 0.165100 0.150011 ( 1.000000) 9 D 18 1.280000 2.535286 ( 1.000000) 10 F 19 1.400000 3.138647 ( 1.000000) C 11 S 20 9471.000000 0.530969 ( 0.000776) 11 S 21 1398.000000 1.013191 ( 0.006218) 11 S 22 307.500000 1.757155 ( 0.033575) 11 S 23 84.540000 2.668159 ( 0.134278) 11 S 24 26.910000 3.314939 ( 0.393668) 11 S 25 9.409000 2.083539 ( 0.544169) 12 S 26 9.409000 0.949841 ( 0.248075) 12 S 27 3.500000 1.427698 ( 0.782844) 13 S 28 1.068000 0.748753 ( 1.000000) 14 S 29 0.400200 0.358606 ( 1.000000) 15 S 30 0.135100 0.158819 ( 1.000000) 16 P 31 25.370000 1.322498 ( 0.016295) 16 P 32 5.776000 1.303140 ( 0.102098) 16 P 33 1.787000 1.001995 ( 0.340228) 16 P 34 0.657700 0.564191 ( 0.668269) 17 P 35 0.248000 0.249462 ( 1.000000) 18 P 36 0.091060 0.071302 ( 1.000000) 19 D 37 0.720000 0.926278 ( 1.000000) 20 F 38 0.800000 0.891060 ( 1.000000) N 31 S 39 13520.000000 0.679136 ( 0.000760) 31 S 40 1999.000000 1.294606 ( 0.006076) 31 S 41 440.000000 2.249032 ( 0.032847) 31 S 42 120.900000 3.440368 ( 0.132396) 31 S 43 38.470000 4.329451 ( 0.393261) 31 S 44 13.460000 2.736254 ( 0.546339) 32 S 45 13.460000 1.262282 ( 0.252036) 32 S 46 4.993000 1.855382 ( 0.779385) 33 S 47 1.569000 0.999142 ( 1.000000) 34 S 48 0.580000 0.473676 ( 1.000000) 35 S 49 0.192300 0.206964 ( 1.000000) 36 P 50 35.910000 2.119615 ( 0.016916) 36 P 51 8.480000 2.108073 ( 0.102200) 36 P 52 2.706000 1.672779 ( 0.338134) 36 P 53 0.992100 0.944589 ( 0.669281) 37 P 54 0.372700 0.415087 ( 1.000000) 38 P 55 0.134600 0.116211 ( 1.000000) 39 D 56 0.980000 1.588748 ( 1.000000) 40 F 57 1.000000 1.472158 ( 1.000000) H 45 S 58 33.640000 0.252601 ( 0.025374) 45 S 59 5.058000 0.455952 ( 0.189684) 45 S 60 1.147000 0.673739 ( 0.852933) 46 S 61 0.321100 0.304012 ( 1.000000) 47 S 62 0.101300 0.127973 ( 1.000000) 48 P 63 1.000000 1.425411 ( 1.000000) H 53 S 64 33.640000 0.252601 ( 0.025374) 53 S 65 5.058000 0.455952 ( 0.189684) 53 S 66 1.147000 0.673739 ( 0.852933) 54 S 67 0.321100 0.304012 ( 1.000000) 55 S 68 0.101300 0.127973 ( 1.000000) 56 P 69 1.000000 1.425411 ( 1.000000) NI 57 S 70 284878.000000 14.134780 ( 0.000320) 57 S 71 41997.900000 25.852388 ( 0.002460) 57 S 72 9627.670000 43.659958 ( 0.012540) 57 S 73 2761.960000 67.228330 ( 0.049260) 57 S 74 920.488000 89.495185 ( 0.149500) 58 S 75 341.805000 56.655738 ( 1.000000) 59 S 76 138.023000 28.699458 ( 1.000000) 60 S 77 59.258700 15.222086 ( 1.000000) 61 S 78 20.371200 6.833962 ( 1.000000) 62 S 79 8.594000 3.577310 ( 1.000000) 63 S 80 2.394170 1.371754 ( 1.000000) 64 S 81 0.918169 0.668501 ( 1.000000) 65 S 82 0.346000 0.321527 ( 1.000000) 66 S 83 0.130176 0.154457 ( 1.000000) 67 P 84 1774.180000 127.831035 ( 0.002950) 67 P 85 423.403000 168.915039 ( 0.023370) 67 P 86 138.311000 185.747045 ( 0.104060) 67 P 87 53.170300 152.511614 ( 0.282260) 68 P 88 22.387400 69.413615 ( 1.000000) 69 P 89 9.928480 25.121383 ( 1.000000) 70 P 90 4.116250 8.357325 ( 1.000000) 71 P 91 1.710310 2.787941 ( 1.000000) 72 P 92 0.672528 0.868117 ( 1.000000) 73 P 93 0.264000 0.269740 ( 1.000000) 74 P 94 0.104000 0.084184 ( 1.000000) 75 D 95 58.730000 53.823226 ( 0.017529) 75 D 96 16.710000 34.173805 ( 0.100410) 75 D 97 5.783000 14.673251 ( 0.276090) 75 D 98 2.064000 3.534041 ( 0.403480) 76 D 99 0.675200 0.827782 ( 1.000000) 77 D 100 0.182500 0.083872 ( 1.000000) TOTAL NUMBER OF SHELLS = 77 TOTAL NUMBER OF BASIS FUNCTIONS = 196 NUMBER OF ELECTRONS = 60 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 30 NUMBER OF OCCUPIED ORBITALS (BETA ) = 30 TOTAL NUMBER OF ATOMS = 9 THE NUCLEAR REPULSION ENERGY IS 199.3819932566 $CONTRL OPTIONS --------------- SCFTYP=UHF RUNTYP=SURFACE EXETYP=RUN MPLEVL= 0 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 10000 NPRINT= 7 IREST = 0 COORD =UNIQUE ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 21 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= F FRIEND= CITYP =NONE DFTTYP=B3LYP $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 50000000 TIMLIM= 600000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=LOOP ---------------- 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 ---------------- ------------------------------------ DFT CODE OPTIONS PROGRAM WRITTEN BY ALEX A. GRANOVSKY ---------------- ------------------------------------ NRAD = 63 LMAX = 29 ( 302 POINTS PER SHELL) ANGPRN = T RADPRN = T KAP = 5.000 CUTOFF = 1.0E-10 CUTAO = 1.0E-10 CUTWGT = 1.0E-20 CUTORB = 1.0E-15 CUTGG1 = 1.0E-13 CUTGG2 = 1.0E-13 CUTGG3 = 1.0E-13 CUTGG4 = 1.0E-30 B3LYP = NWCHEM O3LYP = DEFAULT EXTRAPOLATION IN EFFECT DAMPING IN EFFECT LEVEL SHIFTING IN EFFECT DIIS IN EFFECT ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP IREST = 0 ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 1 NUMBER OF BONDS 8 NUMBER OF ANGLES KEPT 10 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 6 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 4 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 2 TOTAL NUMBER OF PRIMITIVES 28 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 2 2 1 9 2 1 1 9 3 1 1 2 4 1 2 3 5 1 2 4 6 1 3 5 7 1 3 7 8 1 4 6 9 1 4 8 10 2 1 2 3 11 2 1 2 4 12 2 2 3 5 13 2 2 3 7 14 2 2 4 6 15 2 2 4 8 16 2 3 2 4 17 2 5 3 7 18 2 6 4 8 19 3 1 2 3 5 20 3 1 2 4 6 21 3 3 2 1 9 22 3 3 2 4 8 23 3 4 2 1 9 24 3 4 2 3 7 25 4 1 2 3 7 26 4 1 2 4 8 27 4 3 2 4 6 28 4 4 2 3 5 INDEP./SYM. INTERNAL COORDINATES -------------------------------- CRD 1= 1.0000 ( 1) CRD 2= 1.0000 ( 2) CRD 3= 0.1179 ( 10) -0.1179 ( 11) -0.6749 ( 21) -0.6749 ( 23) CRD 4= -0.1717 ( 4) -0.1717 ( 5) 0.3376 ( 10) 0.3376 ( 11) 0.2002 ( 12) -0.2702 ( 13) 0.2002 ( 14) -0.2702 ( 15) -0.6753 ( 16) CRD 5= -0.2951 ( 3) -0.4560 ( 4) -0.4560 ( 5) -0.1276 ( 6) -0.1276 ( 8) -0.2197 ( 12) -0.2197 ( 14) 0.1944 ( 17) 0.1944 ( 18) -0.1291 ( 19) 0.1291 ( 20) 0.1619 ( 21) -0.1619 ( 23) -0.2747 ( 25) 0.2747 ( 26) -0.1564 ( 27) 0.1564 ( 28) CRD 6= 0.3400 ( 4) -0.3400 ( 5) 0.5201 ( 10) -0.5201 ( 11) 0.2381 ( 12) -0.2381 ( 14) -0.1436 ( 17) 0.1436 ( 18) 0.1387 ( 21) 0.1387 ( 23) CRD 7= 0.1442 ( 3) -0.2455 ( 4) -0.2455 ( 5) -0.1677 ( 6) -0.1677 ( 8) -0.2839 ( 12) 0.1701 ( 13) -0.2839 ( 14) 0.1701 ( 15) 0.1138 ( 17) 0.1138 ( 18) 0.1610 ( 19) -0.1610 ( 20) -0.2230 ( 21) 0.2230 ( 23) 0.3778 ( 25) -0.3778 ( 26) 0.2307 ( 27) -0.2307 ( 28) CRD 8= 0.2574 ( 4) -0.2574 ( 5) -0.1865 ( 6) 0.2716 ( 7) 0.1865 ( 8) -0.2716 ( 9) -0.3363 ( 12) 0.4465 ( 13) 0.3363 ( 14) -0.4465 ( 15) -0.1102 ( 17) 0.1102 ( 18) CRD 9= 0.2766 ( 19) 0.2766 ( 20) 0.4590 ( 22) 0.4590 ( 24) 0.3873 ( 25) 0.3873 ( 26) 0.2505 ( 27) 0.2505 ( 28) CRD 10= -0.2806 ( 3) 0.1072 ( 6) -0.1259 ( 7) 0.1072 ( 8) -0.1259 ( 9) 0.1079 ( 12) -0.1455 ( 13) 0.1079 ( 14) -0.1455 ( 15) 0.1227 ( 16) -0.3236 ( 19) 0.3236 ( 20) -0.1101 ( 21) 0.1888 ( 22) 0.1101 ( 23) -0.1888 ( 24) 0.4788 ( 27) -0.4788 ( 28) CRD 11= 0.4263 ( 3) 0.1426 ( 4) 0.1426 ( 5) -0.1795 ( 6) 0.2058 ( 7) -0.1795 ( 8) 0.2058 ( 9) 0.1054 ( 10) 0.1054 ( 11) -0.1561 ( 12) 0.2340 ( 13) -0.1561 ( 14) 0.2340 ( 15) -0.2108 ( 16) -0.2933 ( 19) 0.2933 ( 20) 0.1590 ( 22) -0.1590 ( 24) -0.2364 ( 25) 0.2364 ( 26) 0.1558 ( 27) -0.1558 ( 28) CRD 12= 0.3944 ( 6) 0.4260 ( 7) -0.3944 ( 8) -0.4260 ( 9) -0.1738 ( 12) -0.1540 ( 13) 0.1738 ( 14) 0.1540 ( 15) 0.3278 ( 17) -0.3278 ( 18) CRD 13= 0.4164 ( 6) 0.4235 ( 7) 0.4164 ( 8) 0.4235 ( 9) -0.1565 ( 12) -0.1531 ( 13) -0.1565 ( 14) -0.1531 ( 15) 0.3096 ( 17) 0.3096 ( 18) CRD 14= -0.2692 ( 4) 0.2692 ( 5) -0.4114 ( 6) 0.4114 ( 8) 0.3581 ( 10) -0.3581 ( 11) -0.1794 ( 12) -0.1117 ( 13) 0.1794 ( 14) 0.1117 ( 15) 0.2911 ( 17) -0.2911 ( 18) CRD 15= 0.6871 ( 3) 0.1877 ( 6) -0.4050 ( 7) 0.1877 ( 8) -0.4050 ( 9) 0.1098 ( 16) 0.1717 ( 17) 0.1717 ( 18) CRD 16= -0.1614 ( 4) 0.1614 ( 5) -0.2464 ( 6) 0.4894 ( 7) 0.2464 ( 8) -0.4894 ( 9) -0.1442 ( 10) 0.1442 ( 11) 0.3149 ( 12) -0.1125 ( 13) -0.3149 ( 14) 0.1125 ( 15) -0.2024 ( 17) 0.2024 ( 18) CRD 17= 0.2957 ( 4) 0.2957 ( 5) -0.4192 ( 6) -0.4192 ( 8) -0.3010 ( 13) -0.3010 ( 15) 0.1330 ( 16) 0.3594 ( 17) 0.3594 ( 18) CRD 18= 0.4332 ( 19) 0.4332 ( 20) -0.1578 ( 21) -0.2791 ( 22) -0.1578 ( 23) -0.2791 ( 24) -0.2355 ( 25) -0.2355 ( 26) 0.3922 ( 27) 0.3922 ( 28) CRD 19= -0.4641 ( 4) 0.4641 ( 5) 0.2760 ( 6) -0.2760 ( 8) 0.2541 ( 10) -0.2541 ( 11) 0.2755 ( 13) -0.2755 ( 15) -0.2586 ( 17) 0.2586 ( 18) CRD 20= -0.3703 ( 3) 0.2825 ( 4) 0.2825 ( 5) 0.1549 ( 6) -0.3012 ( 7) 0.1549 ( 8) -0.3012 ( 9) 0.1722 ( 10) 0.1722 ( 11) -0.3049 ( 12) 0.1800 ( 13) -0.3049 ( 14) 0.1800 ( 15) -0.3445 ( 16) 0.1248 ( 17) 0.1248 ( 18) CRD 21= -0.3573 ( 19) 0.3573 ( 20) 0.1773 ( 21) -0.5464 ( 22) -0.1773 ( 23) 0.5464 ( 24) 0.1821 ( 25) -0.1821 ( 26) THE DETERMINANT OF THE G MATRIX IS 10**( -13) -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.5707963 90.0000000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3018988 1.2181125 4 STRETCH 2 3 2.5976054 1.3745937 5 STRETCH 2 4 2.5976054 1.3745937 6 STRETCH 3 5 1.8961013 1.0033736 7 STRETCH 3 7 1.8957463 1.0031858 8 STRETCH 4 6 1.8961013 1.0033736 9 STRETCH 4 8 1.8957463 1.0031858 10 BEND 1 2 3 2.1370359 122.4431355 11 BEND 1 2 4 2.1370359 122.4431355 12 BEND 2 3 5 2.0426988 117.0380184 13 BEND 2 3 7 2.1656075 124.0801690 14 BEND 2 4 6 2.0426988 117.0380184 15 BEND 2 4 8 2.1656075 124.0801690 16 BEND 3 2 4 2.0091136 115.1137291 17 BEND 5 3 7 2.0748791 118.8818126 18 BEND 6 4 8 2.0748791 118.8818126 19 TORSION 1 2 3 5 0.0000000 0.0000000 20 TORSION 1 2 4 6 0.0000000 0.0000000 21 TORSION 3 2 1 9 -1.5707963 -90.0000000 22 TORSION 3 2 4 8 0.0000000 0.0000000 23 TORSION 4 2 1 9 1.5707963 90.0000000 24 TORSION 4 2 3 7 0.0000000 0.0000000 25 PLA.BEND 1 2 3 7 0.0000000 0.0000000 26 PLA.BEND 1 2 4 8 0.0000000 0.0000000 27 PLA.BEND 3 2 4 6 0.0000000 0.0000000 28 PLA.BEND 4 2 3 5 0.0000000 0.0000000 ------------------------------------------ THE POINT GROUP IS CS , NAXIS= 0, ORDER= 2 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A' = 122 A'' = 74 ..... DONE SETTING UP THE RUN ..... CPU TIME: STEP = 0.05 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.06 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 79.17%, TOTAL = 105.55% ** GEOMETRY CONSTRAINTS ARE BEING APPLIED. ** TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 1 NUMBER OF BONDS 8 NUMBER OF ANGLES KEPT 10 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 6 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 4 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 2 TOTAL NUMBER OF PRIMITIVES 28 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 2 2 1 9 2 1 1 9 3 1 1 2 4 1 2 3 5 1 2 4 6 1 3 5 7 1 3 7 8 1 4 6 9 1 4 8 10 2 1 2 3 11 2 1 2 4 12 2 2 3 5 13 2 2 3 7 14 2 2 4 6 15 2 2 4 8 16 2 3 2 4 17 2 5 3 7 18 2 6 4 8 19 3 1 2 3 5 20 3 1 2 4 6 21 3 3 2 1 9 22 3 3 2 4 8 23 3 4 2 1 9 24 3 4 2 3 7 25 4 1 2 3 7 26 4 1 2 4 8 27 4 3 2 4 6 28 4 4 2 3 5 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- ** GEOMETRY CONSTRAINTS ARE BEING APPLIED. ** TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 OBTAINING INITIAL HESSIAN, HESS=GUESS DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.1175 2 0.0001 3 0.5436 4 0.4335 5 0.4335 6 0.3577 7 0.3579 8 0.3577 9 0.3579 10 0.2610 11 0.2610 12 0.2237 13 0.2237 14 0.2237 15 0.2237 16 0.2543 17 0.1987 18 0.1987 19 0.2500 20 0.2500 21 0.2500 22 0.2500 23 0.2500 24 0.2500 25 0.2500 26 0.2500 27 0.2500 28 0.2500 TRANSFORMING HESSIAN TO SYMMETRY COORDINATES PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 200 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 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 = 50 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 1NSERCH= 0 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0000000000 C 6.0 0.0000000000 1.2181124700 0.0000000000 N 7.0 1.1600530100 1.9555301700 0.0000000000 H 1.0 2.0244214500 1.4459952100 0.0000000000 H 1.0 1.1887117600 2.9583065500 0.0000000000 NI 28.0 0.0000000000 0.0000000000 6.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0000000000 C 6.0 0.0000000000 1.2181124700 0.0000000000 N 7.0 -1.1600530100 1.9555301700 0.0000000000 N 7.0 1.1600530100 1.9555301700 0.0000000000 H 1.0 -2.0244214500 1.4459952100 0.0000000000 H 1.0 2.0244214500 1.4459952100 0.0000000000 H 1.0 -1.1887117600 2.9583065500 0.0000000000 H 1.0 1.1887117600 2.9583065500 0.0000000000 NI 28.0 0.0000000000 0.0000000000 6.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.5707963 90.0000000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3018988 1.2181125 4 STRETCH 2 3 2.5976054 1.3745937 5 STRETCH 2 4 2.5976054 1.3745937 6 STRETCH 3 5 1.8961013 1.0033736 7 STRETCH 3 7 1.8957463 1.0031858 8 STRETCH 4 6 1.8961013 1.0033736 9 STRETCH 4 8 1.8957463 1.0031858 10 BEND 1 2 3 2.1370359 122.4431355 11 BEND 1 2 4 2.1370359 122.4431355 12 BEND 2 3 5 2.0426988 117.0380184 13 BEND 2 3 7 2.1656075 124.0801690 14 BEND 2 4 6 2.0426988 117.0380184 15 BEND 2 4 8 2.1656075 124.0801690 16 BEND 3 2 4 2.0091136 115.1137291 17 BEND 5 3 7 2.0748791 118.8818126 18 BEND 6 4 8 2.0748791 118.8818126 19 TORSION 1 2 3 5 0.0000000 0.0000000 20 TORSION 1 2 4 6 0.0000000 0.0000000 21 TORSION 3 2 1 9 -1.5707963 -90.0000000 22 TORSION 3 2 4 8 0.0000000 0.0000000 23 TORSION 4 2 1 9 1.5707963 90.0000000 24 TORSION 4 2 3 7 0.0000000 0.0000000 25 PLA.BEND 1 2 3 7 0.0000000 0.0000000 26 PLA.BEND 1 2 4 8 0.0000000 0.0000000 27 PLA.BEND 3 2 4 6 0.0000000 0.0000000 28 PLA.BEND 4 2 3 5 0.0000000 0.0000000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.06 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.08 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 80.33%, TOTAL = 91.23% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 0.0E+00 TOLE = 0.0E+00 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 250304 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). 30 ORBITALS ARE OCCUPIED ( 13 CORE ORBITALS). 14=?A' 15=?A'' 16=?A' 17=?A' 18=?A'' 19=?A' 20=?A' 21=?A'' 22=?A' 23=?A' 24=?A'' 25=?A'' 26=?A'' 27=?A' 28=?A'' 29=?A' 30=?A' 31=A' 32=?A' 33=?A' 34=?A'' 35=?A'' 36=A' 37=A' 38=A' 39=A' 40=A' SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 30 ORBITALS ARE OCCUPIED ( 13 CORE ORBITALS). 14=?A' 15=?A'' 16=?A' 17=?A' 18=?A'' 19=?A' 20=?A' 21=?A'' 22=?A' 23=?A' 24=?A'' 25=?A'' 26=?A'' 27=?A' 28=?A'' 29=?A' 30=?A' 31=A' 32=?A' 33=?A' 34=?A'' 35=?A'' 36=A' 37=A' 38=A' 39=A' 40=A' ...... END OF INITIAL ORBITAL SELECTION ...... CPU TIME: STEP = 0.17 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.23 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 75.70%, TOTAL = 81.55% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 21884406 4379 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.53 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 7.91 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 95.20%, TOTAL = 94.60% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1730.855722281 -1730.8557222811610.416750056 19.818955495 2 1 -1695.464038839 35.3916834431107.463109506 2.146113148 3 2 -1527.340475463 168.123563376 14.729672952 6.310389772 4 3 -1566.642365108 -39.301889645 31.652947312 6.115284169 5 4 -1568.547322052 -1.904956945 514.901188146 6.114750934 6 5 -1606.975343842 -38.428021790 0.947775893 5.751527267 7 6 -1598.891107626 8.084236216 0.047537557 5.925533950 8 7 -1599.447031468 -0.555923842 1.039515264 5.905600695 9 8 -1690.217226639 -90.770195170 0.669828933 4.696133688 10 9 -1693.378888908 -3.161662269 2.849214819 4.206374388 11 10 -1722.103430490 -28.724541582 26.663279597 1.907090283 12 11 -1532.778126032 189.3253044581160.477973900 1.676494284 13 12 -1570.706787725 -37.928661693 148.879795967 5.465598753 14 13 -1567.091374582 3.615413143 163.852334596 5.664734826 15 14 -1563.247962725 3.843411857 114.903327827 5.829572373 16 15 -1546.228176869 17.019785856 146.703191037 5.966880065 17 16 -1536.414446493 9.813730376 345.979469959 6.164876862 18 17 -1544.751401279 -8.336954786 241.098857262 5.774951533 19 18 -1557.320311857 -12.568910578 90.072411266 6.099383631 20 19 -1554.363288811 2.957023046 607.308738097 6.187555570 21 20 -1675.373275892 -121.009987081 4.146787334 5.758655496 22 21 -1468.234381986 207.138893907 5.724809679 2.117075545 23 22 -1685.207931866 -216.973549880 133.202287401 0.858885895 24 23 -1503.608155941 181.599775925 59.586492924 6.077256975 25 24 -1508.332820873 -4.724664932 227.387429146 6.208115980 26 25 -1543.633526212 -35.300705339 324.417006321 6.275979575 27 26 -1499.778434711 43.855091502 53.433651913 6.038739972 28 27 -1496.051055172 3.727379539 16.356998923 5.901818133 29 28 -1502.194600565 -6.143545393 14.454275210 6.097679895 30 29 -1503.828032437 -1.633431871 119.390849941 6.133476886 31 30 -1510.390878620 -6.562846184 49.028645701 6.248294026 32 31 -1512.535452944 -2.144574324 239.209171864 6.298551649 33 32 -1445.199048749 67.336404195 20.965557400 2.170312284 34 33 -1683.739275939 -238.540227190 21.488247212 0.899202610 35 34 -1489.278204989 194.461070950 49.940581303 5.859510553 36 35 -1501.180849226 -11.902644237 6.338460369 6.001250418 37 36 -1499.370655290 1.810193937 1.077883274 5.938734636 38 37 -1498.753732959 0.616922330 50.458434663 5.924351651 39 38 -1531.934740577 -33.181007618 42.495325172 6.003365687 40 39 -1527.646566936 4.288173641 25.256591763 5.934263009 41 40 -1525.303733435 2.342833501 41.934623469 5.941074785 42 41 -1485.091108365 40.212625070 9.700356983 6.183034042 43 42 -1494.968059023 -9.876950658 25.287488467 5.841463922 44 43 -1458.276378878 36.691680145 14.120738813 2.212636749 45 44 -1706.995157812 -248.718778934 19.416043105 2.370518356 46 45 -1718.122157236 -11.126999424 29.693357788 1.154525452 47 46 -1677.056628614 41.065528622 3.404742348 1.724418737 48 47 -1682.115470989 -5.058842375 5.600624278 1.332657654 49 48 -1725.998788175 -43.883317186 12.896947219 1.659128470 50 49 -1728.190439546 -2.191651371 71.254057722 1.481573492 51 50 -1729.676581545 -1.486141999 68.649659550 1.297222467 52 51 -1730.599533210 -0.922951665 78.142184320 1.146779489 53 52 -1708.435191521 22.164341689 5.081953350 1.887629172 54 53 -1708.975798317 -0.540606797 66.823659144 1.702107909 55 54 -1729.338298146 -20.362499829 56.323861221 1.218441309 56 55 -1729.626442650 -0.288144504 197.671701255 1.176900331 57 56 -1732.828434154 -3.201991504 35.522387591 0.781112663 58 57 -1733.182159383 -0.353725229 31.289402867 0.525246604 59 58 -1733.527692257 -0.345532874 10.120809324 0.215318667 60 59 -1733.587779621 -0.060087364 20.270231791 0.106955617 61 60 -1733.621678012 -0.033898391 22.685646315 0.017277810 62 61 -1733.626116615 -0.004438603 26.445916453 0.031653742 63 62 -1733.626888537 -0.000771922 18.332509070 0.052371357 64 63 -1733.625025735 0.001862801 8.257595712 0.077899176 65 64 -1733.626657513 -0.001631777 1.193222823 0.066245820 66 65 -1733.628554445 -0.001896932 7.402170045 0.044857976 67 66 -1733.630120844 -0.001566399 1.816306160 0.008024999 68 67 -1733.630191566 -0.000070722 0.314826736 0.000650101 69 68 -1733.630203394 -0.000011828 0.324525323 0.000488548 70 69 -1733.630219600 -0.000016206 0.111256842 0.000296397 71 70 -1733.630228027 -0.000008427 0.100213294 0.000222378 72 71 -1733.630234866 -0.000006839 0.105170134 0.000163342 73 72 -1733.630239242 -0.000004376 0.039844203 0.000134507 74 73 -1733.630239991 -0.000000749 0.101089411 0.000068250 75 74 -1733.630240585 -0.000000594 0.125826215 0.000094863 76 75 -1733.630240770 -0.000000184 0.080129169 0.000072896 77 76 -1733.630240730 0.000000040 0.126189016 0.000101567 78 77 -1733.630240715 0.000000015 0.082892702 0.000050807 79 78 -1733.630240754 -0.000000039 0.037887336 0.000034473 80 79 -1733.630240848 -0.000000094 0.007537503 0.000033540 81 80 -1733.630240912 -0.000000064 0.003659413 0.000038307 82 81 -1733.630240877 0.000000035 0.001662977 0.000031055 83 82 -1733.630240863 0.000000014 0.002938392 0.000030968 84 83 -1733.630240843 0.000000020 0.026848246 0.000030695 85 84 -1733.630240862 -0.000000019 0.028206021 0.000028342 86 85 -1733.630240892 -0.000000029 0.009625033 0.000028880 87 86 -1733.630240843 0.000000049 0.005190690 0.000032791 88 87 -1733.630240819 0.000000024 0.004157875 0.000034682 89 88 -1733.630240814 0.000000005 0.020359483 0.000029304 90 89 -1733.630240852 -0.000000038 0.015050108 0.000031878 91 90 -1733.630240840 0.000000011 0.010954823 0.000031434 92 91 -1733.630240862 -0.000000021 0.025017748 0.000030177 93 92 -1733.630240900 -0.000000039 0.008374209 0.000029438 94 93 -1733.630240891 0.000000010 0.009827609 0.000029442 95 94 -1733.630240880 0.000000011 0.016147388 0.000029282 96 95 -1733.630240862 0.000000018 0.013431379 0.000029738 97 96 -1733.630240904 -0.000000041 0.012786524 0.000029155 98 97 -1733.630240938 -0.000000034 0.004645679 0.000028560 99 98 -1733.630240969 -0.000000031 0.004525924 0.000028099 100 99 -1733.630240997 -0.000000028 0.007462347 0.000028609 101100 -1733.630241024 -0.000000027 0.003608852 0.000030139 102101 -1733.630241021 0.000000003 0.006749288 0.000029746 103102 -1733.630241052 -0.000000031 0.023790076 0.000029961 104103 -1733.630241188 -0.000000137 0.029678367 0.000029046 105104 -1733.630241269 -0.000000081 0.014977967 0.000026799 106105 -1733.630241323 -0.000000054 0.010307325 0.000026977 107106 -1733.630241337 -0.000000014 0.003023150 0.000026421 108107 -1733.630241336 0.000000002 0.000963135 0.000026258 109108 -1733.630241343 -0.000000007 0.004605971 0.000026470 110109 -1733.630241384 -0.000000041 0.002668339 0.000027028 111110 -1733.630241400 -0.000000015 0.006135209 0.000026745 112111 -1733.630241402 -0.000000002 0.010995852 0.000027805 113112 -1733.630241376 0.000000026 0.018319367 0.000024992 114113 -1733.630241412 -0.000000037 0.020554887 0.000024466 115114 -1733.630241462 -0.000000050 0.016984912 0.000024216 116115 -1733.630241579 -0.000000117 0.012103116 0.000025041 117116 -1733.630241660 -0.000000081 0.024307648 0.000023439 118117 -1733.630241737 -0.000000077 0.009563201 0.000024389 119118 -1733.630241748 -0.000000011 0.007988313 0.000024356 120119 -1733.630241799 -0.000000051 0.003801493 0.000026373 121120 -1733.630241812 -0.000000014 0.003660974 0.000025721 122121 -1733.630241843 -0.000000031 0.007662869 0.000027517 123122 -1733.630241775 0.000000068 0.014619161 0.000025964 124123 -1733.630241762 0.000000013 0.011160433 0.000025104 125124 -1733.630241788 -0.000000026 0.005906059 0.000026653 126125 -1733.630241808 -0.000000020 0.010729839 0.000026476 127126 -1733.630241865 -0.000000057 0.021089961 0.000026295 128127 -1733.630241816 0.000000049 0.012641725 0.000025686 129128 -1733.630241820 -0.000000004 0.021480079 0.000026229 130129 -1733.630241985 -0.000000165 0.034094293 0.000030806 131130 -1733.630242232 -0.000000247 0.025791583 0.000034200 132131 -1733.630242395 -0.000000162 0.030480882 0.000031440 133132 -1733.630242565 -0.000000170 0.012039328 0.000033437 134133 -1733.630242567 -0.000000002 0.009734956 0.000025947 135134 -1733.630242513 0.000000053 0.012437686 0.000039197 136135 -1733.630242512 0.000000001 0.003259195 0.000029948 137136 -1733.630242517 -0.000000005 0.024578459 0.000033504 138137 -1733.630242443 0.000000074 0.044854415 0.000069224 139138 -1733.630242630 -0.000000187 0.011513510 0.000041830 140139 -1733.630242672 -0.000000042 0.025358632 0.000031482 141140 -1733.630242639 0.000000033 0.029064581 0.000030054 142141 -1733.630242765 -0.000000125 0.037140558 0.000033924 143142 -1733.630242601 0.000000164 0.020860803 0.000042337 144143 -1733.630242503 0.000000098 0.062580895 0.000033900 145144 -1733.630242653 -0.000000149 0.041715177 0.000026563 146145 -1733.630242800 -0.000000147 0.019954377 0.000048043 147146 -1733.630242769 0.000000031 0.011945396 0.000041069 148147 -1733.630242783 -0.000000014 0.023154220 0.000028629 149148 -1733.630242861 -0.000000078 0.007335834 0.000046385 150149 -1733.630242879 -0.000000018 0.014757271 0.000045200 151150 -1733.630242905 -0.000000027 0.014689722 0.000028127 152151 -1733.630242910 -0.000000004 0.007774210 0.000019875 153152 -1733.630242930 -0.000000020 0.011650084 0.000024295 154153 -1733.630242932 -0.000000002 0.012595328 0.000061357 155154 -1733.630242911 0.000000021 0.013428495 0.000061934 156155 -1733.630242886 0.000000026 0.010012938 0.000046707 157156 -1733.630242863 0.000000022 0.055604092 0.000041888 158157 -1733.630242954 -0.000000091 0.020282600 0.000082986 159158 -1733.630242973 -0.000000019 0.015952158 0.000041274 160159 -1733.630242977 -0.000000004 0.010496211 0.000027434 161160 -1733.630242976 0.000000001 0.001197619 0.000022434 162161 -1733.630242976 0.000000000 0.005703415 0.000018796 163162 -1733.630242974 0.000000002 0.000724180 0.000020425 164163 -1733.630242974 0.000000000 0.004159773 0.000017505 165164 -1733.630242974 0.000000000 0.002829278 0.000021853 166165 -1733.630242972 0.000000002 0.003291711 0.000021378 167166 -1733.630242970 0.000000002 0.015548139 0.000020363 168167 -1733.630242975 -0.000000006 0.005790634 0.000018676 169168 -1733.630242972 0.000000004 0.002785187 0.000022484 170169 -1733.630242973 -0.000000002 0.006489759 0.000020248 171170 -1733.630242968 0.000000005 0.015751506 0.000025719 172171 -1733.630242973 -0.000000005 0.009091530 0.000020621 173172 -1733.630242977 -0.000000003 0.005625258 0.000015988 174173 -1733.630242977 -0.000000001 0.001438541 0.000004771 175174 -1733.630242978 0.000000000 0.001568095 0.000003255 176175 -1733.630242978 0.000000000 0.001018665 0.000003172 177176 -1733.630242978 0.000000000 0.000607179 0.000001439 178177 -1733.630242978 0.000000000 0.000343575 0.000001309 179178 -1733.630242978 0.000000000 0.001185601 0.000001516 180179 -1733.630242978 0.000000000 0.001078225 0.000001526 181180 -1733.630242978 0.000000000 0.000497310 0.000001196 182181 -1733.630242978 0.000000000 0.001087947 0.000001218 183182 -1733.630242978 0.000000000 0.000244413 0.000001276 184183 -1733.630242978 0.000000000 0.000422846 0.000001360 185184 -1733.630242978 0.000000000 0.000395186 0.000001370 186185 -1733.630242978 0.000000000 0.000447376 0.000001394 187186 -1733.630242978 0.000000000 0.001448510 0.000001485 188187 -1733.630242978 0.000000000 0.000839943 0.000002145 189188 -1733.630242978 0.000000000 0.001761157 0.000001627 190189 -1733.630242978 0.000000000 0.001069629 0.000001558 191190 -1733.630242978 0.000000000 0.001754507 0.000001555 192191 -1733.630242978 0.000000000 0.001047613 0.000002017 193192 -1733.630242978 0.000000000 0.001938981 0.000001626 194193 -1733.630242978 0.000000000 0.000885077 0.000002727 195194 -1733.630242978 0.000000000 0.001074013 0.000002024 196195 -1733.630242978 0.000000000 0.002380435 0.000001684 197196 -1733.630242978 0.000000000 0.000475157 0.000002504 198197 -1733.630242978 0.000000000 0.000749036 0.000000731 199198 -1733.630242978 0.000000000 0.000502397 0.000000897 200199 -1733.630242978 0.000000000 0.001770496 0.000000530 201200 -1733.630242978 0.000000000 0.000857235 0.000000859 202201 -1733.630242978 0.000000000 0.000469618 0.000000668 203202 -1733.630242978 0.000000000 0.000642293 0.000000788 204203 -1733.630242978 0.000000000 0.000200931 0.000000761 205204 -1733.630242978 0.000000000 0.000116035 0.000000768 206205 -1733.630242978 0.000000000 0.000523084 0.000000775 207206 -1733.630242978 0.000000000 0.000152183 0.000000836 208207 -1733.630242978 0.000000000 0.000033304 0.000000845 209208 -1733.630242978 0.000000000 0.001023703 0.000000855 210209 -1733.630242978 0.000000000 0.000156029 0.000000827 211210 -1733.630242978 0.000000000 0.000648629 0.000000906 212211 -1733.630242978 0.000000000 0.000417678 0.000001339 213212 -1733.630242978 0.000000000 0.000353507 0.000000784 214213 -1733.630242978 0.000000000 0.000330133 0.000000995 215214 -1733.630242978 0.000000000 0.000439371 0.000000998 216215 -1733.630242978 0.000000000 0.001320483 0.000000893 217216 -1733.630242978 0.000000000 0.001718186 0.000001141 218217 -1733.630242978 0.000000000 0.001222527 0.000000848 219218 -1733.630242978 0.000000000 0.000463395 0.000000580 220219 -1733.630242978 0.000000000 0.000493336 0.000000518 221220 -1733.630242978 0.000000000 0.000368228 0.000000481 222221 -1733.630242978 0.000000000 0.000263047 0.000000602 223222 -1733.630242978 0.000000000 0.000541368 0.000000489 224223 -1733.630242978 0.000000000 0.000616192 0.000000476 225224 -1733.630242978 0.000000000 0.000090912 0.000000633 226225 -1733.630242978 0.000000000 0.000198566 0.000000371 227226 -1733.630242978 0.000000000 0.000153842 0.000000311 228227 -1733.630242978 0.000000000 0.000197788 0.000000286 229228 -1733.630242978 0.000000000 0.000416890 0.000000330 230229 -1733.630242978 0.000000000 0.000596073 0.000000409 231230 -1733.630242978 0.000000000 0.000814548 0.000000566 232231 -1733.630242978 0.000000000 0.000251287 0.000000348 233232 -1733.630242978 0.000000000 0.000376186 0.000000316 234233 -1733.630242978 0.000000000 0.000163641 0.000000275 235234 -1733.630242978 0.000000000 0.000409987 0.000000238 236235 -1733.630242978 0.000000000 0.000270654 0.000000202 237236 -1733.630242978 0.000000000 0.000207651 0.000000136 238237 -1733.630242978 0.000000000 0.000051938 0.000000140 239238 -1733.630242978 0.000000000 0.000065684 0.000000152 240239 -1733.630242978 0.000000000 0.000143300 0.000000151 241240 -1733.630242978 0.000000000 0.000123991 0.000000135 242241 -1733.630242978 0.000000000 0.000078841 0.000000104 243242 -1733.630242978 0.000000000 0.000048794 0.000000122 244243 -1733.630242978 0.000000000 0.000093287 0.000000128 245244 -1733.630242978 0.000000000 0.000033120 0.000000137 246245 -1733.630242978 0.000000000 0.000044285 0.000000129 247246 -1733.630242978 0.000000000 0.000030705 0.000000127 248247 -1733.630242978 0.000000000 0.000035882 0.000000114 249248 -1733.630242978 0.000000000 0.000014400 0.000000097 250249 -1733.630242978 0.000000000 0.000027651 0.000000092 251250 -1733.630242978 0.000000000 0.000021094 0.000000094 252251 -1733.630242978 0.000000000 0.000080418 0.000000094 253252 -1733.630242978 0.000000000 0.000107252 0.000000091 254253 -1733.630242978 0.000000000 0.000019996 0.000000095 255254 -1733.630242978 0.000000000 0.000060217 0.000000091 256255 -1733.630242978 0.000000000 0.000042885 0.000000098 257256 -1733.630242978 0.000000000 0.000007312 0.000000104 258257 -1733.630242978 0.000000000 0.000022759 0.000000100 259258 -1733.630242978 0.000000000 0.000063341 0.000000093 260259 -1733.630242978 0.000000000 0.000078631 0.000000105 261260 -1733.630242978 0.000000000 0.000019305 0.000000096 262261 -1733.630242978 0.000000000 0.000021921 0.000000089 263262 -1733.630242978 0.000000000 0.000009947 0.000000087 264263 -1733.630242978 0.000000000 0.000014972 0.000000085 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 757.8 SECONDS ( 2.9 SEC/ITER) OF THE ABOVE TIME, DFT PART= 564.4 SECONDS ( 2.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 23.1 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6302429782 AFTER 264 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7321655727 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000490918 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 780.97 , TOTAL = 788.8 SECONDS ( 13.1 MIN) WALL CLOCK TIME: STEP = 775.56 , TOTAL = 783.8 SECONDS ( 13.1 MIN) CPU UTILIZATION: STEP = 100.70%, TOTAL = 100.63% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.44 , TOTAL = 792.2 SECONDS ( 13.2 MIN) WALL CLOCK TIME: STEP = 3.47 , TOTAL = 787.3 SECONDS ( 13.1 MIN) CPU UTILIZATION: STEP = 99.04%, TOTAL = 100.63% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 11.80 , TOTAL = 804.0 SECONDS ( 13.4 MIN) WALL CLOCK TIME: STEP = 12.30 , TOTAL = 799.6 SECONDS ( 13.3 MIN) CPU UTILIZATION: STEP = 95.90%, TOTAL = 100.55% NSERCH= 0 ENERGY= -1733.6302430 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0006980 0.0000100 2 C 6.0 0.0000000 -0.0005624 -0.0002012 3 N 7.0 -0.0000599 -0.0000157 0.0001522 4 N 7.0 0.0000599 -0.0000157 0.0001522 5 H 1.0 -0.0000232 -0.0000395 -0.0000307 6 H 1.0 0.0000232 -0.0000395 -0.0000307 7 H 1.0 -0.0000109 -0.0000011 -0.0000673 8 H 1.0 0.0000109 -0.0000011 -0.0000673 9 NI 28.0 0.0000000 -0.0000228 0.0000828 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 90.0000000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.4326958 -0.0003268 5 SYM.CRD. -2.2057591 0.0001396 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.2862822 -0.0000623 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.4329972 0.0002372 11 SYM.CRD. 0.8981082 -0.0003530 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. 1.8486100 0.0000098 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.1501896 -0.0004292 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.1116534 0.0000446 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0587226 0.0002283 21 SYM.CRD. -0.2382715 0.0000427 MAXIMUM GRADIENT = 0.0004292 RMS GRADIENT = 0.0001620 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.001719 RADIUS OF STEP TAKEN= 0.00172 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000017 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000003 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00002490 CPU TIME: STEP = 0.00 , TOTAL = 804.0 SECONDS ( 13.4 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 799.6 SECONDS ( 13.3 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.55% 1NSERCH= 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 -0.0007123796 0.0000684536 C 6.0 0.0000000000 1.2180572994 -0.0000707684 N 7.0 1.1596981220 1.9559213491 -0.0001475780 H 1.0 2.0243060252 1.4469096159 0.0000130531 H 1.0 1.1878193547 2.9587141776 -0.0000508624 NI 28.0 0.0000000000 -0.0000269901 6.0000684144 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 -0.0007123796 0.0000684536 C 6.0 0.0000000000 1.2180572994 -0.0000707684 N 7.0 -1.1596981220 1.9559213491 -0.0001475780 N 7.0 1.1596981220 1.9559213491 -0.0001475780 H 1.0 -2.0243060252 1.4469096159 0.0000130531 H 1.0 2.0243060252 1.4469096159 0.0000130531 H 1.0 -1.1878193547 2.9587141776 -0.0000508624 H 1.0 1.1878193547 2.9587141776 -0.0000508624 NI 28.0 0.0000000000 -0.0000269901 6.0000684144 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.5707963 90.0000000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3031408 1.2187697 4 STRETCH 2 3 2.5974922 1.3745338 5 STRETCH 2 4 2.5974922 1.3745338 6 STRETCH 3 5 1.8959893 1.0033144 7 STRETCH 3 7 1.8957487 1.0031871 8 STRETCH 4 6 1.8959893 1.0033144 9 STRETCH 4 8 1.8957487 1.0031871 10 BEND 1 2 3 2.1374484 122.4667732 11 BEND 1 2 4 2.1374484 122.4667732 12 BEND 2 3 5 2.0428567 117.0470644 13 BEND 2 3 7 2.1654840 124.0730921 14 BEND 2 4 6 2.0428567 117.0470644 15 BEND 2 4 8 2.1654840 124.0730921 16 BEND 3 2 4 2.0082885 115.0664536 17 BEND 5 3 7 2.0748446 118.8798404 18 BEND 6 4 8 2.0748446 118.8798404 19 TORSION 1 2 3 5 0.0001085 0.0062138 20 TORSION 1 2 4 6 -0.0001085 -0.0062138 21 TORSION 3 2 1 9 -1.5707899 -89.9996306 22 TORSION 3 2 4 8 0.0002420 0.0138663 23 TORSION 4 2 1 9 1.5707899 89.9996306 24 TORSION 4 2 3 7 -0.0002420 -0.0138663 25 PLA.BEND 1 2 3 7 -0.0002143 -0.0122797 26 PLA.BEND 1 2 4 8 0.0002143 0.0122797 27 PLA.BEND 3 2 4 6 -0.0001091 -0.0062520 28 PLA.BEND 4 2 3 5 0.0001091 0.0062520 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2187697 * 2.2744923 * 2.2744923 * 2 C 1.2187697 * 0.0000000 1.3745338 * 1.3745338 * 3 N 2.2744923 * 1.3745338 * 0.0000000 2.3193962 * 4 N 2.2744923 * 1.3745338 * 2.3193962 * 0.0000000 5 H 2.4886591 * 2.0372011 * 1.0033144 * 3.2244341 6 H 2.4886591 * 2.0372011 * 3.2244341 1.0033144 * 7 H 3.1889058 2.1073209 * 1.0031871 * 2.5527303 * 8 H 3.1889058 2.1073209 * 2.5527303 * 1.0031871 * 9 NI 6.0000000 6.1225321 6.4166366 6.4166366 H H H H 1 O 2.4886591 * 2.4886591 * 3.1889058 3.1889058 2 C 2.0372011 * 2.0372011 * 2.1073209 * 2.1073209 * 3 N 1.0033144 * 3.2244341 1.0031871 * 2.5527303 * 4 N 3.2244341 1.0033144 * 2.5527303 * 1.0031871 * 5 H 0.0000000 4.0486121 1.7277914 * 3.5501130 6 H 4.0486121 0.0000000 3.5501130 1.7277914 * 7 H 1.7277914 * 3.5501130 0.0000000 2.3756387 * 8 H 3.5501130 1.7277914 * 2.3756387 * 0.0000000 9 NI 6.4955450 6.4955450 6.7945931 6.7945931 NI 1 O 6.0000000 2 C 6.1225321 3 N 6.4166366 4 N 6.4166366 5 H 6.4955450 6 H 6.4955450 7 H 6.7945931 8 H 6.7945931 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 804.1 SECONDS ( 13.4 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 799.7 SECONDS ( 13.3 MIN) CPU UTILIZATION: STEP = 97.78%, TOTAL = 100.55% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 30215256 6046 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.59 , TOTAL = 811.7 SECONDS ( 13.5 MIN) WALL CLOCK TIME: STEP = 8.66 , TOTAL = 808.3 SECONDS ( 13.5 MIN) CPU UTILIZATION: STEP = 87.71%, TOTAL = 100.41% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.630242840 -1733.630242840 0.000726664 0.000369033 2 1 -1733.630243313 -0.000000474 0.000458448 0.000085831 3 2 -1733.630243342 -0.000000028 0.002331816 0.000018065 4 3 -1733.630243342 0.000000000 0.005795186 0.000023902 5 4 -1733.630243344 -0.000000002 0.008446119 0.000013095 6 5 -1733.630243344 0.000000000 0.003520587 0.000017153 7 6 -1733.630243344 0.000000000 0.002504033 0.000001671 8 7 -1733.630243344 0.000000000 0.002150263 0.000001607 9 8 -1733.630243344 0.000000000 0.004524453 0.000002101 10 9 -1733.630243344 0.000000000 0.003098210 0.000002911 11 10 -1733.630243344 0.000000000 0.001219964 0.000001807 12 11 -1733.630243344 0.000000000 0.000712377 0.000001613 13 12 -1733.630243344 0.000000000 0.000318389 0.000001284 14 13 -1733.630243344 0.000000000 0.000559619 0.000000468 15 14 -1733.630243344 0.000000000 0.000610118 0.000000573 16 15 -1733.630243344 0.000000000 0.000168584 0.000000261 17 16 -1733.630243344 0.000000000 0.000061980 0.000000144 18 17 -1733.630243344 0.000000000 0.000007162 0.000000151 19 18 -1733.630243344 0.000000000 0.000070366 0.000000164 20 19 -1733.630243344 0.000000000 0.000034871 0.000000152 21 20 -1733.630243344 0.000000000 0.000073053 0.000000145 22 21 -1733.630243344 0.000000000 0.000013062 0.000000147 23 22 -1733.630243344 0.000000000 0.000006822 0.000000146 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 68.7 SECONDS ( 3.0 SEC/ITER) OF THE ABOVE TIME, DFT PART= 46.4 SECONDS ( 2.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 1.8 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6302433441 AFTER 23 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7318018878 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000491690 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 70.59 , TOTAL = 882.3 SECONDS ( 14.7 MIN) WALL CLOCK TIME: STEP = 71.92 , TOTAL = 880.2 SECONDS ( 14.7 MIN) CPU UTILIZATION: STEP = 98.16%, TOTAL = 100.23% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.42 , TOTAL = 885.7 SECONDS ( 14.8 MIN) WALL CLOCK TIME: STEP = 3.44 , TOTAL = 883.7 SECONDS ( 14.7 MIN) CPU UTILIZATION: STEP = 99.43%, TOTAL = 100.23% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 12.25 , TOTAL = 897.9 SECONDS ( 15.0 MIN) WALL CLOCK TIME: STEP = 12.16 , TOTAL = 895.8 SECONDS ( 14.9 MIN) CPU UTILIZATION: STEP = 100.74%, TOTAL = 100.23% NSERCH= 1 ENERGY= -1733.6302433 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 -0.0003230 0.0000147 2 C 6.0 0.0000000 0.0001523 -0.0002113 3 N 7.0 -0.0000156 0.0001030 0.0001552 4 N 7.0 0.0000156 0.0001030 0.0001552 5 H 1.0 0.0000311 -0.0000125 -0.0000314 6 H 1.0 -0.0000311 -0.0000125 -0.0000314 7 H 1.0 -0.0000125 0.0000063 -0.0000669 8 H 1.0 0.0000125 0.0000063 -0.0000669 9 NI 28.0 0.0000000 -0.0000228 0.0000829 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 90.0000000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.4321034 0.0000866 5 SYM.CRD. -2.2058785 -0.0001557 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.2863005 0.0001191 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.4332781 -0.0001234 11 SYM.CRD. 0.8985204 0.0002096 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. 1.8485748 0.0000167 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.1505713 0.0001942 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.1117244 0.0000122 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0585435 -0.0000083 21 SYM.CRD. -0.2384408 0.0001315 MAXIMUM GRADIENT = 0.0002096 RMS GRADIENT = 0.0000875 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000003659 PREDICTED ENERGY CHANGE WAS -0.0000006016 RATIO= 0.608 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.000666 RADIUS OF STEP TAKEN= 0.00067 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000004 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00012050 CPU TIME: STEP = 0.00 , TOTAL = 897.9 SECONDS ( 15.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 895.8 SECONDS ( 14.9 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.23% 1NSERCH= 2 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 -0.0005136466 0.0000432096 C 6.0 0.0000000000 1.2180704250 -0.0000579079 N 7.0 1.1597285826 1.9557950443 -0.0001109776 H 1.0 2.0243772037 1.4468197234 0.0001184828 H 1.0 1.1878322491 2.9585813219 0.0001839762 NI 28.0 0.0000000000 -0.0000157695 6.0000431889 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 -0.0005136466 0.0000432096 C 6.0 0.0000000000 1.2180704250 -0.0000579079 N 7.0 -1.1597285826 1.9557950443 -0.0001109776 N 7.0 1.1597285826 1.9557950443 -0.0001109776 H 1.0 -2.0243772037 1.4468197234 0.0001184828 H 1.0 2.0243772037 1.4468197234 0.0001184828 H 1.0 -1.1878322491 2.9585813219 0.0001839762 H 1.0 1.1878322491 2.9585813219 0.0001839762 NI 28.0 0.0000000000 -0.0000157695 6.0000431889 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.5707963 90.0000000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3027900 1.2185841 4 STRETCH 2 3 2.5973993 1.3744846 5 STRETCH 2 4 2.5973993 1.3744846 6 STRETCH 3 5 1.8960207 1.0033310 7 STRETCH 3 7 1.8957354 1.0031801 8 STRETCH 4 6 1.8960207 1.0033310 9 STRETCH 4 8 1.8957354 1.0031801 10 BEND 1 2 3 2.1373509 122.4611877 11 BEND 1 2 4 2.1373509 122.4611877 12 BEND 2 3 5 2.0430060 117.0556210 13 BEND 2 3 7 2.1653691 124.0665124 14 BEND 2 4 6 2.0430060 117.0556210 15 BEND 2 4 8 2.1653691 124.0665124 16 BEND 3 2 4 2.0084834 115.0776245 17 BEND 5 3 7 2.0748100 118.8778562 18 BEND 6 4 8 2.0748100 118.8778562 19 TORSION 1 2 3 5 0.0002027 0.0116160 20 TORSION 1 2 4 6 -0.0002027 -0.0116160 21 TORSION 3 2 1 9 -1.5707893 -89.9995975 22 TORSION 3 2 4 8 0.0004417 0.0253095 23 TORSION 4 2 1 9 1.5707893 89.9995975 24 TORSION 4 2 3 7 -0.0004417 -0.0253095 25 PLA.BEND 1 2 3 7 -0.0003838 -0.0219877 26 PLA.BEND 1 2 4 8 0.0003838 0.0219877 27 PLA.BEND 3 2 4 6 -0.0001955 -0.0112002 28 PLA.BEND 4 2 3 5 0.0001955 0.0112002 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2185841 * 2.2742282 * 2.2742282 * 2 C 1.2185841 * 0.0000000 1.3744846 * 1.3744846 * 3 N 2.2742282 * 1.3744846 * 0.0000000 2.3194572 * 4 N 2.2742282 * 1.3744846 * 2.3194572 * 0.0000000 5 H 2.4885492 * 2.0372603 * 1.0033310 * 3.2245287 6 H 2.4885492 * 2.0372603 * 3.2245287 1.0033310 * 7 H 3.1886029 2.1072076 * 1.0031801 * 2.5527676 * 8 H 3.1886029 2.1072076 * 2.5527676 * 1.0031801 * 9 NI 6.0000000 6.1224952 6.4165424 6.4165424 H H H H 1 O 2.4885492 * 2.4885492 * 3.1886029 3.1886029 2 C 2.0372603 * 2.0372603 * 2.1072076 * 2.1072076 * 3 N 1.0033310 * 3.2245287 1.0031801 * 2.5527676 * 4 N 3.2245287 1.0033310 * 2.5527676 * 1.0031801 * 5 H 0.0000000 4.0487544 1.7277820 * 3.5501708 6 H 4.0487544 0.0000000 3.5501708 1.7277820 * 7 H 1.7277820 * 3.5501708 0.0000000 2.3756645 * 8 H 3.5501708 1.7277820 * 2.3756645 * 0.0000000 9 NI 6.4954240 6.4954240 6.7943030 6.7943030 NI 1 O 6.0000000 2 C 6.1224952 3 N 6.4165424 4 N 6.4165424 5 H 6.4954240 6 H 6.4954240 7 H 6.7943030 8 H 6.7943030 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 898.0 SECONDS ( 15.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 895.9 SECONDS ( 14.9 MIN) CPU UTILIZATION: STEP = 97.92%, TOTAL = 100.23% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 30234531 6050 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.94 , TOTAL = 905.9 SECONDS ( 15.1 MIN) WALL CLOCK TIME: STEP = 8.35 , TOTAL = 904.2 SECONDS ( 15.1 MIN) CPU UTILIZATION: STEP = 95.03%, TOTAL = 100.18% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.630243475 -1733.630243475 0.000395377 0.000097209 2 1 -1733.630243507 -0.000000032 0.000129247 0.000028308 3 2 -1733.630243510 -0.000000003 0.000637236 0.000007094 4 3 -1733.630243510 0.000000000 0.001663570 0.000006757 5 4 -1733.630243510 0.000000000 0.002386481 0.000003811 6 5 -1733.630243510 0.000000000 0.000952279 0.000004797 7 6 -1733.630243511 0.000000000 0.001288768 0.000000586 8 7 -1733.630243510 0.000000000 0.000210476 0.000000670 9 8 -1733.630243511 0.000000000 0.000237093 0.000000688 10 9 -1733.630243511 0.000000000 0.001264447 0.000000830 11 10 -1733.630243510 0.000000000 0.001766439 0.000001442 12 11 -1733.630243510 0.000000000 0.000663072 0.000000803 13 12 -1733.630243510 0.000000000 0.000119228 0.000000740 14 13 -1733.630243510 0.000000000 0.000090478 0.000000686 15 14 -1733.630243510 0.000000000 0.000093859 0.000000415 16 15 -1733.630243510 0.000000000 0.000039664 0.000000159 17 16 -1733.630243510 0.000000000 0.000058785 0.000000175 18 17 -1733.630243511 0.000000000 0.000091301 0.000000178 19 18 -1733.630243510 0.000000000 0.000117278 0.000000157 20 19 -1733.630243510 0.000000000 0.000053958 0.000000143 21 20 -1733.630243510 0.000000000 0.000121771 0.000000136 22 21 -1733.630243510 0.000000000 0.000141000 0.000000126 23 22 -1733.630243510 0.000000000 0.000047933 0.000000108 24 23 -1733.630243511 0.000000000 0.000081810 0.000000106 25 24 -1733.630243510 0.000000000 0.000031179 0.000000091 26 25 -1733.630243510 0.000000000 0.000066835 0.000000098 27 26 -1733.630243511 0.000000000 0.000154863 0.000000087 28 27 -1733.630243510 0.000000000 0.000029804 0.000000087 29 28 -1733.630243511 0.000000000 0.000022406 0.000000078 30 29 -1733.630243511 0.000000000 0.000011091 0.000000082 31 30 -1733.630243511 0.000000000 0.000039639 0.000000078 32 31 -1733.630243511 0.000000000 0.000041296 0.000000080 33 32 -1733.630243511 0.000000000 0.000007013 0.000000090 34 33 -1733.630243511 0.000000000 0.000019974 0.000000078 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 103.3 SECONDS ( 3.0 SEC/ITER) OF THE ABOVE TIME, DFT PART= 69.8 SECONDS ( 2.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 2.8 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6302435105 AFTER 34 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7319741631 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000491596 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 106.14 , TOTAL = 1012.0 SECONDS ( 16.9 MIN) WALL CLOCK TIME: STEP = 105.92 , TOTAL = 1010.1 SECONDS ( 16.8 MIN) CPU UTILIZATION: STEP = 100.20%, TOTAL = 100.19% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.25 , TOTAL = 1015.3 SECONDS ( 16.9 MIN) WALL CLOCK TIME: STEP = 3.49 , TOTAL = 1013.6 SECONDS ( 16.9 MIN) CPU UTILIZATION: STEP = 93.08%, TOTAL = 100.16% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 11.97 , TOTAL = 1027.3 SECONDS ( 17.1 MIN) WALL CLOCK TIME: STEP = 12.23 , TOTAL = 1025.9 SECONDS ( 17.1 MIN) CPU UTILIZATION: STEP = 97.84%, TOTAL = 100.13% NSERCH= 2 ENERGY= -1733.6302435 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 -0.0000175 0.0000178 2 C 6.0 0.0000000 0.0000159 -0.0002180 3 N 7.0 0.0000147 0.0000266 0.0001571 4 N 7.0 -0.0000147 0.0000266 0.0001571 5 H 1.0 0.0000072 -0.0000106 -0.0000319 6 H 1.0 -0.0000072 -0.0000106 -0.0000319 7 H 1.0 -0.0000023 -0.0000037 -0.0000666 8 H 1.0 0.0000023 -0.0000037 -0.0000666 9 NI 28.0 0.0000000 -0.0000229 0.0000829 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 90.0000000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.4321557 0.0000158 5 SYM.CRD. -2.2057669 -0.0000228 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.2864627 0.0000701 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.4331995 0.0000035 11 SYM.CRD. 0.8983681 0.0000107 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. 1.8485544 0.0000020 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.1504913 0.0000213 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.1117292 -0.0000089 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0584418 0.0000207 21 SYM.CRD. -0.2386304 0.0001115 MAXIMUM GRADIENT = 0.0001115 RMS GRADIENT = 0.0000302 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000001664 PREDICTED ENERGY CHANGE WAS -0.0000001161 RATIO= 1.433 NR STEP HAS LENGTH = 0.001080 RADIUS OF STEP TAKEN= 0.00108 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000020 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00041734 CPU TIME: STEP = 0.00 , TOTAL = 1027.3 SECONDS ( 17.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1025.9 SECONDS ( 17.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.13% 1NSERCH= 3 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 -0.0004310865 0.0000265112 C 6.0 0.0000000000 1.2180722437 -0.0000596142 N 7.0 1.1597597949 1.9557287581 -0.0001101095 H 1.0 2.0244881769 1.4468817872 0.0003199166 H 1.0 1.1877793145 2.9585221987 0.0005929430 NI 28.0 0.0000000000 -0.0000069989 6.0000264962 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 -0.0004310865 0.0000265112 C 6.0 0.0000000000 1.2180722437 -0.0000596142 N 7.0 -1.1597597949 1.9557287581 -0.0001101095 N 7.0 1.1597597949 1.9557287581 -0.0001101095 H 1.0 -2.0244881769 1.4468817872 0.0003199166 H 1.0 2.0244881769 1.4468817872 0.0003199166 H 1.0 -1.1877793145 2.9585221987 0.0005929430 H 1.0 1.1877793145 2.9585221987 0.0005929430 NI 28.0 0.0000000000 -0.0000069989 6.0000264962 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.5707963 90.0000000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3026374 1.2185033 4 STRETCH 2 3 2.5973800 1.3744744 5 STRETCH 2 4 2.5973800 1.3744744 6 STRETCH 3 5 1.8960277 1.0033347 7 STRETCH 3 7 1.8957449 1.0031851 8 STRETCH 4 6 1.8960277 1.0033347 9 STRETCH 4 8 1.8957449 1.0031851 10 BEND 1 2 3 2.1372969 122.4580940 11 BEND 1 2 4 2.1372969 122.4580940 12 BEND 2 3 5 2.0432105 117.0673393 13 BEND 2 3 7 2.1652309 124.0585943 14 BEND 2 4 6 2.0432105 117.0673393 15 BEND 2 4 8 2.1652309 124.0585943 16 BEND 3 2 4 2.0085914 115.0838121 17 BEND 5 3 7 2.0747431 118.8740210 18 BEND 6 4 8 2.0747431 118.8740210 19 TORSION 1 2 3 5 0.0004397 0.0251922 20 TORSION 1 2 4 6 -0.0004397 -0.0251922 21 TORSION 3 2 1 9 -1.5707949 -89.9999188 22 TORSION 3 2 4 8 0.0009285 0.0532003 23 TORSION 4 2 1 9 1.5707949 89.9999188 24 TORSION 4 2 3 7 -0.0009285 -0.0532003 25 PLA.BEND 1 2 3 7 -0.0007857 -0.0450172 26 PLA.BEND 1 2 4 8 0.0007857 0.0450172 27 PLA.BEND 3 2 4 6 -0.0004006 -0.0229533 28 PLA.BEND 4 2 3 5 0.0004006 0.0229533 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2185033 * 2.2741161 * 2.2741161 * 2 C 1.2185033 * 0.0000000 1.3744744 * 1.3744744 * 3 N 2.2741161 * 1.3744744 * 0.0000000 2.3195196 * 4 N 2.2741161 * 1.3744744 * 2.3195196 * 0.0000000 5 H 2.4886275 * 2.0373773 * 1.0033347 * 3.2246489 6 H 2.4886275 * 2.0373773 * 3.2246489 1.0033347 * 7 H 3.1884518 2.1071275 * 1.0031851 * 2.5527505 * 8 H 3.1884518 2.1071275 * 2.5527505 * 1.0031851 * 9 NI 6.0000000 6.1224791 6.4165087 6.4165087 H H H H 1 O 2.4886275 * 2.4886275 * 3.1884518 3.1884518 2 C 2.0373773 * 2.0373773 * 2.1071275 * 2.1071275 * 3 N 1.0033347 * 3.2246489 1.0031851 * 2.5527505 * 4 N 3.2246489 1.0033347 * 2.5527505 * 1.0031851 * 5 H 0.0000000 4.0489764 1.7277553 * 3.5501717 6 H 4.0489764 0.0000000 3.5501717 1.7277553 * 7 H 1.7277553 * 3.5501717 0.0000000 2.3755586 * 8 H 3.5501717 1.7277553 * 2.3755586 * 0.0000000 9 NI 6.4952689 6.4952689 6.7938883 6.7938883 NI 1 O 6.0000000 2 C 6.1224791 3 N 6.4165087 4 N 6.4165087 5 H 6.4952689 6 H 6.4952689 7 H 6.7938883 8 H 6.7938883 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 1027.3 SECONDS ( 17.1 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 1025.9 SECONDS ( 17.1 MIN) CPU UTILIZATION: STEP = 97.30%, TOTAL = 100.13% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 30424328 6088 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.77 , TOTAL = 1035.0 SECONDS ( 17.3 MIN) WALL CLOCK TIME: STEP = 8.62 , TOTAL = 1034.5 SECONDS ( 17.2 MIN) CPU UTILIZATION: STEP = 90.08%, TOTAL = 100.05% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.630243593 -1733.630243593 0.000408927 0.000100529 2 1 -1733.630243642 -0.000000049 0.000123478 0.000012670 3 2 -1733.630243643 -0.000000001 0.000503433 0.000005639 4 3 -1733.630243643 0.000000000 0.001352289 0.000004426 5 4 -1733.630243643 0.000000000 0.001791641 0.000003228 6 5 -1733.630243643 0.000000000 0.000640403 0.000003286 7 6 -1733.630243643 0.000000000 0.000951397 0.000000400 8 7 -1733.630243643 0.000000000 0.000360438 0.000000631 9 8 -1733.630243643 0.000000000 0.001368611 0.000000536 10 9 -1733.630243643 0.000000000 0.000854740 0.000000276 11 10 -1733.630243643 0.000000000 0.000390423 0.000000185 12 11 -1733.630243643 0.000000000 0.000072083 0.000000222 13 12 -1733.630243643 0.000000000 0.000258316 0.000000193 14 13 -1733.630243643 0.000000000 0.000222310 0.000000125 15 14 -1733.630243643 0.000000000 0.000092656 0.000000082 16 15 -1733.630243643 0.000000000 0.000059433 0.000000084 17 16 -1733.630243643 0.000000000 0.000089371 0.000000108 18 17 -1733.630243643 0.000000000 0.000044096 0.000000088 19 18 -1733.630243643 0.000000000 0.000055329 0.000000052 20 19 -1733.630243643 0.000000000 0.000028537 0.000000057 21 20 -1733.630243643 0.000000000 0.000024372 0.000000071 22 21 -1733.630243643 0.000000000 0.000078851 0.000000072 23 22 -1733.630243643 0.000000000 0.000018655 0.000000080 24 23 -1733.630243643 0.000000000 0.000023822 0.000000071 25 24 -1733.630243643 0.000000000 0.000011679 0.000000065 26 25 -1733.630243643 0.000000000 0.000006430 0.000000054 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 77.9 SECONDS ( 3.0 SEC/ITER) OF THE ABOVE TIME, DFT PART= 52.2 SECONDS ( 2.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 2.2 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6302436434 AFTER 26 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7320341849 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000491632 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 80.14 , TOTAL = 1115.2 SECONDS ( 18.6 MIN) WALL CLOCK TIME: STEP = 81.17 , TOTAL = 1115.7 SECONDS ( 18.6 MIN) CPU UTILIZATION: STEP = 98.73%, TOTAL = 99.95% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.44 , TOTAL = 1118.6 SECONDS ( 18.6 MIN) WALL CLOCK TIME: STEP = 3.50 , TOTAL = 1119.2 SECONDS ( 18.7 MIN) CPU UTILIZATION: STEP = 98.28%, TOTAL = 99.95% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 12.44 , TOTAL = 1131.1 SECONDS ( 18.9 MIN) WALL CLOCK TIME: STEP = 12.33 , TOTAL = 1131.5 SECONDS ( 18.9 MIN) CPU UTILIZATION: STEP = 100.86%, TOTAL = 99.96% NSERCH= 3 ENERGY= -1733.6302436 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0001152 0.0000246 2 C 6.0 0.0000000 -0.0000229 -0.0002324 3 N 7.0 0.0000091 -0.0000337 0.0001614 4 N 7.0 -0.0000091 -0.0000337 0.0001614 5 H 1.0 -0.0000087 0.0000016 -0.0000331 6 H 1.0 0.0000087 0.0000016 -0.0000331 7 H 1.0 0.0000048 -0.0000026 -0.0000659 8 H 1.0 -0.0000048 -0.0000026 -0.0000659 9 NI 28.0 0.0000000 -0.0000229 0.0000829 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 90.0000000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.4321555 -0.0000227 5 SYM.CRD. -2.2056678 0.0000158 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.2867517 0.0000242 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.4332163 0.0000646 11 SYM.CRD. 0.8983257 -0.0000822 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. 1.8485298 -0.0000053 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.1504736 -0.0000606 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.1117211 -0.0000062 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0582746 0.0000125 21 SYM.CRD. -0.2390800 0.0001073 MAXIMUM GRADIENT = 0.0001073 RMS GRADIENT = 0.0000363 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000001329 PREDICTED ENERGY CHANGE WAS -0.0000000729 RATIO= 1.824 GDIIS STEP HAS LENGTH = 0.004499 RADIUS OF STEP TAKEN= 0.00450 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000113 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000258 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00119998 CPU TIME: STEP = 0.00 , TOTAL = 1131.1 SECONDS ( 18.9 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1131.5 SECONDS ( 18.9 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.96% 1NSERCH= 4 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 -0.0003102797 -0.0000128089 C 6.0 0.0000000000 1.2180308553 -0.0000792653 N 7.0 1.1597714964 1.9556119805 -0.0001775422 H 1.0 2.0247585930 1.4472031858 0.0011604153 H 1.0 1.1874718587 2.9584213171 0.0022483807 NI 28.0 0.0000000000 0.0000169998 5.9999871821 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 -0.0003102797 -0.0000128089 C 6.0 0.0000000000 1.2180308553 -0.0000792653 N 7.0 -1.1597714964 1.9556119805 -0.0001775422 N 7.0 1.1597714964 1.9556119805 -0.0001775422 H 1.0 -2.0247585930 1.4472031858 0.0011604153 H 1.0 2.0247585930 1.4472031858 0.0011604153 H 1.0 -1.1874718587 2.9584213171 0.0022483807 H 1.0 1.1874718587 2.9584213171 0.0022483807 NI 28.0 0.0000000000 0.0000169998 5.9999871821 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.5707963 90.0000000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3023309 1.2183411 4 STRETCH 2 3 2.5973222 1.3744438 5 STRETCH 2 4 2.5973222 1.3744438 6 STRETCH 3 5 1.8960309 1.0033364 7 STRETCH 3 7 1.8957632 1.0031948 8 STRETCH 4 6 1.8960309 1.0033364 9 STRETCH 4 8 1.8957632 1.0031948 10 BEND 1 2 3 2.1372461 122.4551805 11 BEND 1 2 4 2.1372461 122.4551805 12 BEND 2 3 5 2.0437680 117.0992825 13 BEND 2 3 7 2.1648596 124.0373204 14 BEND 2 4 6 2.0437680 117.0992825 15 BEND 2 4 8 2.1648596 124.0373204 16 BEND 3 2 4 2.0086931 115.0896388 17 BEND 5 3 7 2.0745491 118.8629082 18 BEND 6 4 8 2.0745491 118.8629082 19 TORSION 1 2 3 5 0.0015154 0.0868247 20 TORSION 1 2 4 6 -0.0015154 -0.0868247 21 TORSION 3 2 1 9 -1.5708464 -90.0028675 22 TORSION 3 2 4 8 0.0030789 0.1764073 23 TORSION 4 2 1 9 1.5708464 90.0028675 24 TORSION 4 2 3 7 -0.0030789 -0.1764073 25 PLA.BEND 1 2 3 7 -0.0025193 -0.1443455 26 PLA.BEND 1 2 4 8 0.0025193 0.1443455 27 PLA.BEND 3 2 4 6 -0.0012879 -0.0737930 28 PLA.BEND 4 2 3 5 0.0012879 0.0737930 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2183411 * 2.2739177 * 2.2739177 * 2 C 1.2183411 * 0.0000000 1.3744438 * 1.3744438 * 3 N 2.2739177 * 1.3744438 * 0.0000000 2.3195430 * 4 N 2.2739177 * 1.3744438 * 2.3195430 * 0.0000000 5 H 2.4889644 * 2.0376871 * 1.0033364 * 3.2248586 6 H 2.4889644 * 2.0376871 * 3.2248586 1.0033364 * 7 H 3.1881322 2.1069062 * 1.0031948 * 2.5524858 * 8 H 3.1881322 2.1069062 * 2.5524858 * 1.0031948 * 9 NI 6.0000000 6.1224468 6.4164942 6.4164942 H H H H 1 O 2.4889644 * 2.4889644 * 3.1881322 3.1881322 2 C 2.0376871 * 2.0376871 * 2.1069062 * 2.1069062 * 3 N 1.0033364 * 3.2248586 1.0031948 * 2.5524858 * 4 N 3.2248586 1.0033364 * 2.5524858 * 1.0031948 * 5 H 0.0000000 4.0495172 1.7276662 * 3.5499586 6 H 4.0495172 0.0000000 3.5499586 1.7276662 * 7 H 1.7276662 * 3.5499586 0.0000000 2.3749437 * 8 H 3.5499586 1.7276662 * 2.3749437 * 0.0000000 9 NI 6.4946068 6.4946068 6.7922836 6.7922836 NI 1 O 6.0000000 2 C 6.1224468 3 N 6.4164942 4 N 6.4164942 5 H 6.4946068 6 H 6.4946068 7 H 6.7922836 8 H 6.7922836 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.02 , TOTAL = 1131.1 SECONDS ( 18.9 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 1131.6 SECONDS ( 18.9 MIN) CPU UTILIZATION: STEP = 48.14%, TOTAL = 99.96% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 30812210 6165 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.83 , TOTAL = 1138.9 SECONDS ( 19.0 MIN) WALL CLOCK TIME: STEP = 9.84 , TOTAL = 1141.4 SECONDS ( 19.0 MIN) CPU UTILIZATION: STEP = 79.57%, TOTAL = 99.78% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.630243224 -1733.630243224 0.000569926 0.000444041 2 1 -1733.630244039 -0.000000815 0.000335285 0.000037890 3 2 -1733.630244047 -0.000000008 0.001531702 0.000016168 4 3 -1733.630244049 -0.000000002 0.003952587 0.000013383 5 4 -1733.630244049 -0.000000001 0.005890742 0.000009055 6 5 -1733.630244049 0.000000000 0.002396948 0.000011986 7 6 -1733.630244049 0.000000000 0.001581288 0.000001340 8 7 -1733.630244049 0.000000000 0.000946291 0.000000894 9 8 -1733.630244049 0.000000000 0.001982620 0.000001069 10 9 -1733.630244049 0.000000000 0.001749461 0.000001811 11 10 -1733.630244049 0.000000000 0.000965772 0.000001219 12 11 -1733.630244049 0.000000000 0.000398289 0.000000702 13 12 -1733.630244049 0.000000000 0.000187150 0.000000310 14 13 -1733.630244049 0.000000000 0.000019581 0.000000254 15 14 -1733.630244049 0.000000000 0.000061423 0.000000158 16 15 -1733.630244049 0.000000000 0.000010501 0.000000051 17 16 -1733.630244049 0.000000000 0.000004402 0.000000033 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 49.7 SECONDS ( 2.9 SEC/ITER) OF THE ABOVE TIME, DFT PART= 33.1 SECONDS ( 1.9 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 1.3 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6302440493 AFTER 17 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7321689220 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000491895 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 51.09 , TOTAL = 1190.0 SECONDS ( 19.8 MIN) WALL CLOCK TIME: STEP = 53.80 , TOTAL = 1195.2 SECONDS ( 19.9 MIN) CPU UTILIZATION: STEP = 94.97%, TOTAL = 99.57% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.31 , TOTAL = 1193.3 SECONDS ( 19.9 MIN) WALL CLOCK TIME: STEP = 3.50 , TOTAL = 1198.7 SECONDS ( 20.0 MIN) CPU UTILIZATION: STEP = 94.59%, TOTAL = 99.55% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 12.05 , TOTAL = 1205.4 SECONDS ( 20.1 MIN) WALL CLOCK TIME: STEP = 12.37 , TOTAL = 1211.1 SECONDS ( 20.2 MIN) CPU UTILIZATION: STEP = 97.40%, TOTAL = 99.53% NSERCH= 4 ENERGY= -1733.6302440 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0003761 0.0000516 2 C 6.0 0.0000000 -0.0000902 -0.0002886 3 N 7.0 0.0000105 -0.0001672 0.0001785 4 N 7.0 -0.0000105 -0.0001672 0.0001785 5 H 1.0 -0.0000422 0.0000370 -0.0000384 6 H 1.0 0.0000422 0.0000370 -0.0000384 7 H 1.0 0.0000223 -0.0000011 -0.0000632 8 H 1.0 -0.0000223 -0.0000011 -0.0000632 9 NI 28.0 0.0000000 -0.0000231 0.0000831 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 90.0000000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.4320687 -0.0000575 5 SYM.CRD. -2.2052214 0.0001007 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.2878060 -0.0000792 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.4334526 0.0001890 11 SYM.CRD. 0.8983780 -0.0002643 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. 1.8484602 -0.0000292 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.1505211 -0.0002257 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.1117237 -0.0000095 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0577484 -0.0000138 21 SYM.CRD. -0.2410819 0.0001065 MAXIMUM GRADIENT = 0.0002643 RMS GRADIENT = 0.0000948 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000004059 PREDICTED ENERGY CHANGE WAS -0.0000002494 RATIO= 1.628 NR STEP HAS LENGTH = 0.010983 RADIUS OF STEP TAKEN= 0.01098 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000647 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00001830 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00340689 CPU TIME: STEP = 0.00 , TOTAL = 1205.4 SECONDS ( 20.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1211.1 SECONDS ( 20.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.53% 1NSERCH= 5 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 -0.0001976270 -0.0000694579 C 6.0 0.0000000000 1.2179448290 -0.0001214326 N 7.0 1.1597893791 1.9554685368 -0.0004377062 H 1.0 2.0251815980 1.4477577122 0.0031934035 H 1.0 1.1869792060 2.9582887806 0.0061589160 NI 28.0 0.0000000000 0.0000583764 5.9999305367 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 -0.0001976270 -0.0000694579 C 6.0 0.0000000000 1.2179448290 -0.0001214326 N 7.0 -1.1597893791 1.9554685368 -0.0004377062 N 7.0 1.1597893791 1.9554685368 -0.0004377062 H 1.0 -2.0251815980 1.4477577122 0.0031934035 H 1.0 2.0251815980 1.4477577122 0.0031934035 H 1.0 -1.1869792060 2.9582887806 0.0061589160 H 1.0 1.1869792060 2.9582887806 0.0061589160 NI 28.0 0.0000000000 0.0000583764 5.9999305367 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.5707963 90.0000000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3019555 1.2181425 4 STRETCH 2 3 2.5972926 1.3744281 5 STRETCH 2 4 2.5972926 1.3744281 6 STRETCH 3 5 1.8960339 1.0033380 7 STRETCH 3 7 1.8957929 1.0032105 8 STRETCH 4 6 1.8960339 1.0033380 9 STRETCH 4 8 1.8957929 1.0032105 10 BEND 1 2 3 2.1372038 122.4527603 11 BEND 1 2 4 2.1372038 122.4527603 12 BEND 2 3 5 2.0446109 117.1475726 13 BEND 2 3 7 2.1642941 124.0049199 14 BEND 2 4 6 2.0446109 117.1475726 15 BEND 2 4 8 2.1642941 124.0049199 16 BEND 3 2 4 2.0087775 115.0944741 17 BEND 5 3 7 2.0742169 118.8438739 18 BEND 6 4 8 2.0742169 118.8438739 19 TORSION 1 2 3 5 0.0042809 0.2452751 20 TORSION 1 2 4 6 -0.0042809 -0.2452751 21 TORSION 3 2 1 9 -1.5710419 -90.0140699 22 TORSION 3 2 4 8 0.0084492 0.4841008 23 TORSION 4 2 1 9 1.5710419 90.0140699 24 TORSION 4 2 3 7 -0.0084492 -0.4841008 25 PLA.BEND 1 2 3 7 -0.0067435 -0.3863740 26 PLA.BEND 1 2 4 8 0.0067435 0.3863740 27 PLA.BEND 3 2 4 6 -0.0034624 -0.1983781 28 PLA.BEND 4 2 3 5 0.0034624 0.1983781 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2181425 * 2.2737066 * 2.2737066 * 2 C 1.2181425 * 0.0000000 1.3744281 * 1.3744281 * 3 N 2.2737066 * 1.3744281 * 0.0000000 2.3195788 * 4 N 2.2737066 * 1.3744281 * 2.3195788 * 0.0000000 5 H 2.4895674 * 2.0381819 * 1.0033380 * 3.2251858 6 H 2.4895674 * 2.0381819 * 3.2251858 1.0033380 * 7 H 3.1877265 2.1065982 * 1.0032105 * 2.5520609 * 8 H 3.1877265 2.1065982 * 2.5520609 * 1.0032105 * 9 NI 6.0000000 6.1224073 6.4166315 6.4166315 H H H H 1 O 2.4895674 * 2.4895674 * 3.1877265 3.1877265 2 C 2.0381819 * 2.0381819 * 2.1065982 * 2.1065982 * 3 N 1.0033380 * 3.2251858 1.0032105 * 2.5520609 * 4 N 3.2251858 1.0033380 * 2.5520609 * 1.0032105 * 5 H 0.0000000 4.0503632 1.7275115 * 3.5496042 6 H 4.0503632 0.0000000 3.5496042 1.7275115 * 7 H 1.7275115 * 3.5496042 0.0000000 2.3739584 * 8 H 3.5496042 1.7275115 * 2.3739584 * 0.0000000 9 NI 6.4929231 6.4929231 6.7886188 6.7886188 NI 1 O 6.0000000 2 C 6.1224073 3 N 6.4166315 4 N 6.4166315 5 H 6.4929231 6 H 6.4929231 7 H 6.7886188 8 H 6.7886188 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.05 , TOTAL = 1205.4 SECONDS ( 20.1 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 1211.1 SECONDS ( 20.2 MIN) CPU UTILIZATION: STEP = 146.02%, TOTAL = 99.53% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 31302892 6264 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.89 , TOTAL = 1213.3 SECONDS ( 20.2 MIN) WALL CLOCK TIME: STEP = 8.72 , TOTAL = 1219.8 SECONDS ( 20.3 MIN) CPU UTILIZATION: STEP = 90.53%, TOTAL = 99.47% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.630240189 -1733.630240189 0.002094924 0.001105683 2 1 -1733.630244846 -0.000004657 0.000554962 0.000093841 3 2 -1733.630244882 -0.000000036 0.003263264 0.000038781 4 3 -1733.630244892 -0.000000010 0.008000956 0.000025132 5 4 -1733.630244894 -0.000000002 0.013030950 0.000017714 6 5 -1733.630244894 0.000000000 0.005517718 0.000028519 7 6 -1733.630244895 -0.000000001 0.002305548 0.000004225 8 7 -1733.630244895 0.000000000 0.000417203 0.000000897 9 8 -1733.630244895 0.000000000 0.000489811 0.000001052 10 9 -1733.630244895 0.000000000 0.000364681 0.000000807 11 10 -1733.630244895 0.000000000 0.000255457 0.000001011 12 11 -1733.630244895 0.000000000 0.000450528 0.000000883 13 12 -1733.630244895 0.000000000 0.000327413 0.000000559 14 13 -1733.630244895 0.000000000 0.000093388 0.000000451 15 14 -1733.630244895 0.000000000 0.000015520 0.000000495 16 15 -1733.630244895 0.000000000 0.000076309 0.000000455 17 16 -1733.630244895 0.000000000 0.000083645 0.000000205 18 17 -1733.630244895 0.000000000 0.000080493 0.000000212 19 18 -1733.630244895 0.000000000 0.000117848 0.000000204 20 19 -1733.630244895 0.000000000 0.000117484 0.000000224 21 20 -1733.630244895 0.000000000 0.000090185 0.000000220 22 21 -1733.630244895 0.000000000 0.000139495 0.000000231 23 22 -1733.630244895 0.000000000 0.000169341 0.000000249 24 23 -1733.630244895 0.000000000 0.000142331 0.000000242 25 24 -1733.630244895 0.000000000 0.000047009 0.000000233 26 25 -1733.630244895 0.000000000 0.000107165 0.000000219 27 26 -1733.630244895 0.000000000 0.000126077 0.000000223 28 27 -1733.630244895 0.000000000 0.000008726 0.000000191 29 28 -1733.630244895 0.000000000 0.000023381 0.000000185 30 29 -1733.630244895 0.000000000 0.000117735 0.000000186 31 30 -1733.630244895 0.000000000 0.000069339 0.000000207 32 31 -1733.630244895 0.000000000 0.000180809 0.000000183 33 32 -1733.630244895 0.000000000 0.000155311 0.000000207 34 33 -1733.630244895 0.000000000 0.000213632 0.000000185 35 34 -1733.630244895 0.000000000 0.000042477 0.000000165 36 35 -1733.630244895 0.000000000 0.000022359 0.000000166 37 36 -1733.630244895 0.000000000 0.000006929 0.000000169 38 37 -1733.630244895 0.000000000 0.000032253 0.000000174 39 38 -1733.630244895 0.000000000 0.000023748 0.000000166 40 39 -1733.630244895 0.000000000 0.000161658 0.000000169 41 40 -1733.630244895 0.000000000 0.000061448 0.000000204 42 41 -1733.630244895 0.000000000 0.000081402 0.000000178 43 42 -1733.630244895 0.000000000 0.000217233 0.000000159 44 43 -1733.630244895 0.000000000 0.000172900 0.000000147 45 44 -1733.630244895 0.000000000 0.000110507 0.000000150 46 45 -1733.630244895 0.000000000 0.000110865 0.000000166 47 46 -1733.630244895 0.000000000 0.000064440 0.000000134 48 47 -1733.630244895 0.000000000 0.000048119 0.000000129 49 48 -1733.630244895 0.000000000 0.000064679 0.000000125 50 49 -1733.630244895 0.000000000 0.000162626 0.000000130 51 50 -1733.630244895 0.000000000 0.000069461 0.000000134 52 51 -1733.630244895 0.000000000 0.000020952 0.000000155 53 52 -1733.630244895 0.000000000 0.000251077 0.000000121 54 53 -1733.630244895 0.000000000 0.000196900 0.000000211 55 54 -1733.630244895 0.000000000 0.000213184 0.000000159 56 55 -1733.630244895 0.000000000 0.000083022 0.000000173 57 56 -1733.630244895 0.000000000 0.000041581 0.000000104 58 57 -1733.630244895 0.000000000 0.000190958 0.000000098 59 58 -1733.630244895 0.000000000 0.000158231 0.000000107 60 59 -1733.630244895 0.000000000 0.000065328 0.000000095 61 60 -1733.630244895 0.000000000 0.000010374 0.000000095 62 61 -1733.630244895 0.000000000 0.000007578 0.000000096 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 196.4 SECONDS ( 3.2 SEC/ITER) OF THE ABOVE TIME, DFT PART= 131.2 SECONDS ( 2.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 5.5 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6302448948 AFTER 62 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7323105150 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000492686 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 201.89 , TOTAL = 1415.2 SECONDS ( 23.6 MIN) WALL CLOCK TIME: STEP = 192.45 , TOTAL = 1412.3 SECONDS ( 23.5 MIN) CPU UTILIZATION: STEP = 104.91%, TOTAL = 100.21% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.48 , TOTAL = 1418.7 SECONDS ( 23.6 MIN) WALL CLOCK TIME: STEP = 3.44 , TOTAL = 1415.7 SECONDS ( 23.6 MIN) CPU UTILIZATION: STEP = 101.25%, TOTAL = 100.21% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 12.34 , TOTAL = 1431.0 SECONDS ( 23.9 MIN) WALL CLOCK TIME: STEP = 12.15 , TOTAL = 1427.9 SECONDS ( 23.8 MIN) CPU UTILIZATION: STEP = 101.59%, TOTAL = 100.22% NSERCH= 5 ENERGY= -1733.6302449 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0006873 0.0001071 2 C 6.0 0.0000000 -0.0001626 -0.0004029 3 N 7.0 -0.0000022 -0.0003455 0.0002156 4 N 7.0 0.0000022 -0.0003455 0.0002156 5 H 1.0 -0.0000919 0.0000932 -0.0000514 6 H 1.0 0.0000919 0.0000932 -0.0000514 7 H 1.0 0.0000449 0.0000016 -0.0000579 8 H 1.0 -0.0000449 0.0000016 -0.0000579 9 NI 28.0 0.0000000 -0.0000234 0.0000834 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 90.0000000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.4319618 -0.0000942 5 SYM.CRD. -2.2041170 0.0001816 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.2901062 -0.0002436 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.4342342 0.0003472 11 SYM.CRD. 0.8987591 -0.0004789 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. 1.8483722 -0.0000629 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.1507955 -0.0004287 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.1117375 -0.0000058 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0567095 -0.0000572 21 SYM.CRD. -0.2461157 0.0001192 MAXIMUM GRADIENT = 0.0004789 RMS GRADIENT = 0.0001768 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000008456 PREDICTED ENERGY CHANGE WAS -0.0000005122 RATIO= 1.651 NR STEP HAS LENGTH = 0.037848 RADIUS OF STEP TAKEN= 0.03785 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00007456 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00019443 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.01041547 CPU TIME: STEP = 0.00 , TOTAL = 1431.0 SECONDS ( 23.9 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1427.9 SECONDS ( 23.8 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.22% 1NSERCH= 6 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 -0.0000067309 -0.0001918244 C 6.0 0.0000000000 1.2177057942 -0.0002272722 N 7.0 1.1597897332 1.9551723551 -0.0015157330 H 1.0 2.0260379585 1.4490493236 0.0101443611 H 1.0 1.1857214756 2.9578718018 0.0193046329 NI 28.0 0.0000000000 0.0001679298 5.9998081730 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 -0.0000067309 -0.0001918244 C 6.0 0.0000000000 1.2177057942 -0.0002272722 N 7.0 -1.1597897332 1.9551723551 -0.0015157330 N 7.0 1.1597897332 1.9551723551 -0.0015157330 H 1.0 -2.0260379585 1.4490493236 0.0101443611 H 1.0 2.0260379585 1.4490493236 0.0101443611 H 1.0 -1.1857214756 2.9578718018 0.0193046329 H 1.0 1.1857214756 2.9578718018 0.0193046329 NI 28.0 0.0000000000 0.0001679298 5.9998081730 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.5707963 90.0000000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3011430 1.2177125 4 STRETCH 2 3 2.5972363 1.3743983 5 STRETCH 2 4 2.5972363 1.3743983 6 STRETCH 3 5 1.8960295 1.0033357 7 STRETCH 3 7 1.8958691 1.0032508 8 STRETCH 4 6 1.8960295 1.0033357 9 STRETCH 4 8 1.8958691 1.0032508 10 BEND 1 2 3 2.1371684 122.4507282 11 BEND 1 2 4 2.1371684 122.4507282 12 BEND 2 3 5 2.0463999 117.2500780 13 BEND 2 3 7 2.1628562 123.9225298 14 BEND 2 4 6 2.0463999 117.2500780 15 BEND 2 4 8 2.1628562 123.9225298 16 BEND 3 2 4 2.0088467 115.0984361 17 BEND 5 3 7 2.0732825 118.7903382 18 BEND 6 4 8 2.0732825 118.7903382 19 TORSION 1 2 3 5 0.0141170 0.8088433 20 TORSION 1 2 4 6 -0.0141170 -0.8088433 21 TORSION 3 2 1 9 -1.5718888 -90.0625918 22 TORSION 3 2 4 8 0.0271174 1.5537115 23 TORSION 4 2 1 9 1.5718888 90.0625918 24 TORSION 4 2 3 7 -0.0271174 -1.5537115 25 PLA.BEND 1 2 3 7 -0.0211644 -1.2126317 26 PLA.BEND 1 2 4 8 0.0211644 1.2126317 27 PLA.BEND 3 2 4 6 -0.0109403 -0.6268333 28 PLA.BEND 4 2 3 5 0.0109403 0.6268333 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2177125 * 2.2732882 * 2.2732882 * 2 C 1.2177125 * 0.0000000 1.3743983 * 1.3743983 * 3 N 2.2732882 * 1.3743983 * 0.0000000 2.3195795 * 4 N 2.2732882 * 1.3743983 * 2.3195795 * 0.0000000 5 H 2.4909235 * 2.0392296 * 1.0033357 * 3.2258014 6 H 2.4909235 * 2.0392296 * 3.2258014 1.0033357 * 7 H 3.1867477 2.1058240 * 1.0032508 * 2.5509337 * 8 H 3.1867477 2.1058240 * 2.5509337 * 1.0032508 * 9 NI 6.0000000 6.1223218 6.4174016 6.4174016 H H H H 1 O 2.4909235 * 2.4909235 * 3.1867477 3.1867477 2 C 2.0392296 * 2.0392296 * 2.1058240 * 2.1058240 * 3 N 1.0033357 * 3.2258014 1.0032508 * 2.5509337 * 4 N 3.2258014 1.0033357 * 2.5509337 * 1.0032508 * 5 H 0.0000000 4.0520759 1.7270672 * 3.5485247 6 H 4.0520759 0.0000000 3.5485247 1.7270672 * 7 H 1.7270672 * 3.5485247 0.0000000 2.3714430 * 8 H 3.5485247 1.7270672 * 2.3714430 * 0.0000000 9 NI 6.4869222 6.4869222 6.7764571 6.7764571 NI 1 O 6.0000000 2 C 6.1223218 3 N 6.4174016 4 N 6.4174016 5 H 6.4869222 6 H 6.4869222 7 H 6.7764571 8 H 6.7764571 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 1431.0 SECONDS ( 23.9 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 1427.9 SECONDS ( 23.8 MIN) CPU UTILIZATION: STEP = 98.08%, TOTAL = 100.22% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 31845150 6372 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.97 , TOTAL = 1439.0 SECONDS ( 24.0 MIN) WALL CLOCK TIME: STEP = 8.27 , TOTAL = 1436.2 SECONDS ( 23.9 MIN) CPU UTILIZATION: STEP = 96.34%, TOTAL = 100.20% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.630193143 -1733.630193143 0.005083358 0.003813063 2 1 -1733.630247134 -0.000053991 0.002664456 0.000319581 3 2 -1733.630247531 -0.000000398 0.018354770 0.000131540 4 3 -1733.630247654 -0.000000123 0.046735185 0.000058457 5 4 -1733.630247661 -0.000000007 0.041371368 0.000104866 6 5 -1733.630247667 -0.000000006 0.006997762 0.000052441 7 6 -1733.630247671 -0.000000004 0.003963248 0.000010107 8 7 -1733.630247671 0.000000000 0.003478692 0.000001608 9 8 -1733.630247671 0.000000000 0.000739908 0.000002546 10 9 -1733.630247671 0.000000000 0.002595730 0.000004179 11 10 -1733.630247671 0.000000000 0.004432449 0.000003041 12 11 -1733.630247671 0.000000000 0.002527078 0.000001783 13 12 -1733.630247671 0.000000000 0.000464079 0.000001577 14 13 -1733.630247671 0.000000000 0.001521581 0.000001441 15 14 -1733.630247671 0.000000000 0.001126635 0.000000935 16 15 -1733.630247671 0.000000000 0.000248656 0.000000836 17 16 -1733.630247671 0.000000000 0.000123391 0.000000859 18 17 -1733.630247671 0.000000000 0.000167708 0.000000862 19 18 -1733.630247671 0.000000000 0.000156062 0.000000721 20 19 -1733.630247671 0.000000000 0.000516473 0.000000713 21 20 -1733.630247671 0.000000000 0.000369663 0.000000781 22 21 -1733.630247671 0.000000000 0.001297505 0.000000684 23 22 -1733.630247672 0.000000000 0.000505325 0.000000953 24 23 -1733.630247672 0.000000000 0.000228412 0.000000669 25 24 -1733.630247672 0.000000000 0.000133183 0.000000629 26 25 -1733.630247672 0.000000000 0.000244705 0.000000582 27 26 -1733.630247672 0.000000000 0.000163361 0.000000621 28 27 -1733.630247672 0.000000000 0.000925397 0.000000575 29 28 -1733.630247672 0.000000000 0.000585297 0.000000705 30 29 -1733.630247672 0.000000000 0.001303025 0.000000514 31 30 -1733.630247672 0.000000000 0.000668464 0.000000984 32 31 -1733.630247672 0.000000000 0.000907461 0.000000552 33 32 -1733.630247672 0.000000000 0.000466880 0.000000747 34 33 -1733.630247672 0.000000000 0.000187561 0.000000436 35 34 -1733.630247672 0.000000000 0.000215439 0.000000408 36 35 -1733.630247672 0.000000000 0.000577674 0.000000384 37 36 -1733.630247672 0.000000000 0.000110756 0.000000678 38 37 -1733.630247672 0.000000000 0.000517425 0.000000441 39 38 -1733.630247672 0.000000000 0.000508377 0.000000363 40 39 -1733.630247672 0.000000000 0.000136115 0.000000465 41 40 -1733.630247672 0.000000000 0.000137644 0.000000313 42 41 -1733.630247672 0.000000000 0.000039557 0.000000311 43 42 -1733.630247672 0.000000000 0.000056508 0.000000274 44 43 -1733.630247672 0.000000000 0.000373340 0.000000258 45 44 -1733.630247672 0.000000000 0.000017141 0.000000348 46 45 -1733.630247672 0.000000000 0.000021609 0.000000320 47 46 -1733.630247672 0.000000000 0.000114679 0.000000317 48 47 -1733.630247672 0.000000000 0.000273252 0.000000331 49 48 -1733.630247672 0.000000000 0.000178013 0.000000283 50 49 -1733.630247672 0.000000000 0.000086635 0.000000339 51 50 -1733.630247672 0.000000000 0.000748824 0.000000334 52 51 -1733.630247672 0.000000000 0.000367176 0.000000384 53 52 -1733.630247672 0.000000000 0.000210220 0.000000172 54 53 -1733.630247672 0.000000000 0.000100209 0.000000123 55 54 -1733.630247672 0.000000000 0.000105017 0.000000110 56 55 -1733.630247672 0.000000000 0.000130417 0.000000109 57 56 -1733.630247672 0.000000000 0.000072831 0.000000098 58 57 -1733.630247672 0.000000000 0.000035080 0.000000088 59 58 -1733.630247672 0.000000000 0.000018747 0.000000098 60 59 -1733.630247672 0.000000000 0.000051385 0.000000102 61 60 -1733.630247672 0.000000000 0.000056260 0.000000104 62 61 -1733.630247672 0.000000000 0.000022208 0.000000110 63 62 -1733.630247672 0.000000000 0.000036560 0.000000116 64 63 -1733.630247672 0.000000000 0.000080711 0.000000100 65 64 -1733.630247672 0.000000000 0.000085067 0.000000099 66 65 -1733.630247672 0.000000000 0.000052155 0.000000098 67 66 -1733.630247672 0.000000000 0.000010144 0.000000099 68 67 -1733.630247672 0.000000000 0.000066095 0.000000104 69 68 -1733.630247672 0.000000000 0.000040365 0.000000121 70 69 -1733.630247672 0.000000000 0.000061895 0.000000134 71 70 -1733.630247672 0.000000000 0.000023174 0.000000150 72 71 -1733.630247672 0.000000000 0.000073898 0.000000128 73 72 -1733.630247672 0.000000000 0.000151059 0.000000150 74 73 -1733.630247672 0.000000000 0.000292767 0.000000140 75 74 -1733.630247672 0.000000000 0.000099436 0.000000090 76 75 -1733.630247672 0.000000000 0.000103731 0.000000095 77 76 -1733.630247672 0.000000000 0.000063401 0.000000086 78 77 -1733.630247672 0.000000000 0.000009606 0.000000088 79 78 -1733.630247672 0.000000000 0.000009443 0.000000090 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 246.0 SECONDS ( 3.1 SEC/ITER) OF THE ABOVE TIME, DFT PART= 163.9 SECONDS ( 2.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 6.8 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6302476724 AFTER 79 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7326254439 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000496117 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 252.78 , TOTAL = 1691.8 SECONDS ( 28.2 MIN) WALL CLOCK TIME: STEP = 248.31 , TOTAL = 1684.5 SECONDS ( 28.1 MIN) CPU UTILIZATION: STEP = 101.80%, TOTAL = 100.43% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.47 , TOTAL = 1695.3 SECONDS ( 28.3 MIN) WALL CLOCK TIME: STEP = 3.45 , TOTAL = 1687.9 SECONDS ( 28.1 MIN) CPU UTILIZATION: STEP = 100.61%, TOTAL = 100.44% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 12.25 , TOTAL = 1707.5 SECONDS ( 28.5 MIN) WALL CLOCK TIME: STEP = 12.16 , TOTAL = 1700.1 SECONDS ( 28.3 MIN) CPU UTILIZATION: STEP = 100.70%, TOTAL = 100.44% NSERCH= 6 ENERGY= -1733.6302477 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0013511 0.0002794 2 C 6.0 0.0000000 -0.0003087 -0.0007521 3 N 7.0 -0.0000150 -0.0007420 0.0003292 4 N 7.0 0.0000150 -0.0007420 0.0003292 5 H 1.0 -0.0001932 0.0002280 -0.0000955 6 H 1.0 0.0001932 0.0002280 -0.0000955 7 H 1.0 0.0000933 0.0000050 -0.0000397 8 H 1.0 -0.0000933 0.0000050 -0.0000397 9 NI 28.0 0.0000000 -0.0000245 0.0000848 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 90.0000000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.4318093 -0.0001333 5 SYM.CRD. -2.2002040 0.0003849 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.2974055 -0.0006206 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.4372628 0.0006968 11 SYM.CRD. 0.9004040 -0.0009126 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. 1.8482315 -0.0001535 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.1519807 -0.0008662 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.1118065 -0.0000063 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0535795 -0.0001595 21 SYM.CRD. -0.2637056 0.0001746 MAXIMUM GRADIENT = 0.0009126 RMS GRADIENT = 0.0003585 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000027776 PREDICTED ENERGY CHANGE WAS -0.0000016827 RATIO= 1.651 NR STEP HAS LENGTH = 0.146828 RADIUS OF STEP TAKEN= 0.14683 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00110288 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000059 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00268946 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.03700540 CPU TIME: STEP = 0.00 , TOTAL = 1707.5 SECONDS ( 28.5 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1700.1 SECONDS ( 28.3 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.44% 1NSERCH= 7 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0005925936 -0.0005130872 C 6.0 0.0000000000 1.2170628577 -0.0004989698 N 7.0 1.1598517733 1.9543964892 -0.0061004637 H 1.0 2.0272379043 1.4518740781 0.0369373252 H 1.0 1.1815931319 2.9546943980 0.0696142812 NI 28.0 0.0000000000 0.0005229624 5.9994869124 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0005925936 -0.0005130872 C 6.0 0.0000000000 1.2170628577 -0.0004989698 N 7.0 -1.1598517733 1.9543964892 -0.0061004637 N 7.0 1.1598517733 1.9543964892 -0.0061004637 H 1.0 -2.0272379043 1.4518740781 0.0369373252 H 1.0 2.0272379043 1.4518740781 0.0369373252 H 1.0 -1.1815931319 2.9546943980 0.0696142812 H 1.0 1.1815931319 2.9546943980 0.0696142812 NI 28.0 0.0000000000 0.0005229624 5.9994869124 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.5707963 90.0000000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.2987955 1.2164703 4 STRETCH 2 3 2.5972209 1.3743902 5 STRETCH 2 4 2.5972209 1.3743902 6 STRETCH 3 5 1.8960834 1.0033642 7 STRETCH 3 7 1.8961414 1.0033949 8 STRETCH 4 6 1.8960834 1.0033642 9 STRETCH 4 8 1.8961414 1.0033949 10 BEND 1 2 3 2.1370575 122.4443726 11 BEND 1 2 4 2.1370575 122.4443726 12 BEND 2 3 5 2.0495473 117.4304083 13 BEND 2 3 7 2.1565201 123.5595027 14 BEND 2 4 6 2.0495473 117.4304083 15 BEND 2 4 8 2.1565201 123.5595027 16 BEND 3 2 4 2.0090336 115.1091464 17 BEND 5 3 7 2.0684028 118.5107501 18 BEND 6 4 8 2.0684028 118.5107501 19 TORSION 1 2 3 5 0.0530687 3.0406112 20 TORSION 1 2 4 6 -0.0530687 -3.0406112 21 TORSION 3 2 1 9 -1.5756332 -90.2771300 22 TORSION 3 2 4 8 0.0998038 5.7183341 23 TORSION 4 2 1 9 1.5756332 90.2771300 24 TORSION 4 2 3 7 -0.0998038 -5.7183341 25 PLA.BEND 1 2 3 7 -0.0765869 -4.3881033 26 PLA.BEND 1 2 4 8 0.0765869 4.3881033 27 PLA.BEND 3 2 4 6 -0.0398877 -2.2853974 28 PLA.BEND 4 2 3 5 0.0398877 2.2853974 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2164703 * 2.2721437 * 2.2721437 * 2 C 1.2164703 * 0.0000000 1.3743902 * 1.3743902 * 3 N 2.2721437 * 1.3743902 * 0.0000000 2.3197035 * 4 N 2.2721437 * 1.3743902 * 2.3197035 * 0.0000000 5 H 2.4934542 * 2.0411348 * 1.0033642 * 3.2267509 6 H 2.4934542 * 2.0411348 * 3.2267509 1.0033642 * 7 H 3.1824201 2.1024846 * 1.0033949 * 2.5472913 * 8 H 3.1824201 2.1024846 * 2.5472913 * 1.0033949 * 9 NI 6.0000000 6.1220748 6.4210558 6.4210558 H H H H 1 O 2.4934542 * 2.4934542 * 3.1824201 3.1824201 2 C 2.0411348 * 2.0411348 * 2.1024846 * 2.1024846 * 3 N 1.0033642 * 3.2267509 1.0033949 * 2.5472913 * 4 N 3.2267509 1.0033642 * 2.5472913 * 1.0033949 * 5 H 0.0000000 4.0544758 1.7247179 * 3.5434635 6 H 4.0544758 0.0000000 3.5434635 1.7247179 * 7 H 1.7247179 * 3.5434635 0.0000000 2.3631863 * 8 H 3.5434635 1.7247179 * 2.3631863 * 0.0000000 9 NI 6.4628253 6.4628253 6.7295379 6.7295379 NI 1 O 6.0000000 2 C 6.1220748 3 N 6.4210558 4 N 6.4210558 5 H 6.4628253 6 H 6.4628253 7 H 6.7295379 8 H 6.7295379 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 1707.5 SECONDS ( 28.5 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 1700.1 SECONDS ( 28.3 MIN) CPU UTILIZATION: STEP = 97.92%, TOTAL = 100.44% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32343821 6472 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.97 , TOTAL = 1715.5 SECONDS ( 28.6 MIN) WALL CLOCK TIME: STEP = 9.02 , TOTAL = 1709.1 SECONDS ( 28.5 MIN) CPU UTILIZATION: STEP = 88.35%, TOTAL = 100.37% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.629443336 -1733.629443336 0.019679248 0.012517391 2 1 -1733.630248312 -0.000804976 0.010144644 0.000939339 3 2 -1733.630254511 -0.000006199 0.062881874 0.000506416 4 3 -1733.630256428 -0.000001917 0.205676990 0.000191673 5 4 -1733.630256355 0.000000073 0.148367441 0.000505941 6 5 -1733.630256562 -0.000000207 0.007184754 0.000077916 7 6 -1733.630256579 -0.000000018 0.002598795 0.000032570 8 7 -1733.630256582 -0.000000003 0.006509187 0.000020929 9 8 -1733.630256583 -0.000000001 0.008348081 0.000003516 10 9 -1733.630256584 -0.000000001 0.001037237 0.000004901 11 10 -1733.630256584 0.000000000 0.002339839 0.000005943 12 11 -1733.630256584 0.000000000 0.004465497 0.000005175 13 12 -1733.630256584 0.000000000 0.008693438 0.000004341 14 13 -1733.630256585 -0.000000001 0.002939866 0.000004129 15 14 -1733.630256585 0.000000000 0.002528929 0.000003795 16 15 -1733.630256585 0.000000000 0.001101003 0.000005013 17 16 -1733.630256585 0.000000000 0.001166148 0.000004875 18 17 -1733.630256585 0.000000000 0.000866079 0.000003059 19 18 -1733.630256585 0.000000000 0.000835002 0.000002825 20 19 -1733.630256586 -0.000000001 0.001939243 0.000002958 21 20 -1733.630256587 -0.000000001 0.001132076 0.000002925 22 21 -1733.630256587 0.000000000 0.001616143 0.000002869 23 22 -1733.630256587 0.000000000 0.000212298 0.000002826 24 23 -1733.630256587 0.000000000 0.000146058 0.000002866 25 24 -1733.630256587 0.000000000 0.001663500 0.000002864 26 25 -1733.630256587 0.000000000 0.000729570 0.000002915 27 26 -1733.630256587 0.000000000 0.000151895 0.000002859 28 27 -1733.630256587 0.000000000 0.000098560 0.000002815 29 28 -1733.630256587 0.000000000 0.000130499 0.000002810 30 29 -1733.630256587 0.000000000 0.001049815 0.000002808 31 30 -1733.630256588 -0.000000001 0.000622568 0.000002971 32 31 -1733.630256588 0.000000000 0.000456147 0.000002938 33 32 -1733.630256588 0.000000000 0.001300530 0.000002921 34 33 -1733.630256588 0.000000001 0.000243502 0.000002974 35 34 -1733.630256587 0.000000000 0.000546309 0.000002914 36 35 -1733.630256588 0.000000000 0.000998505 0.000002904 37 36 -1733.630256589 -0.000000001 0.002845345 0.000002997 38 37 -1733.630256591 -0.000000003 0.002923727 0.000003248 39 38 -1733.630256593 -0.000000001 0.003568559 0.000002793 40 39 -1733.630256596 -0.000000003 0.001510683 0.000003093 41 40 -1733.630256597 -0.000000001 0.000426375 0.000002649 42 41 -1733.630256597 0.000000000 0.002428476 0.000002665 43 42 -1733.630256596 0.000000001 0.000686290 0.000002841 44 43 -1733.630256596 0.000000000 0.001078493 0.000002613 45 44 -1733.630256596 0.000000000 0.000861992 0.000002803 46 45 -1733.630256597 -0.000000001 0.000455555 0.000002870 47 46 -1733.630256597 0.000000000 0.002337233 0.000002748 48 47 -1733.630256597 0.000000000 0.000505327 0.000002956 49 48 -1733.630256597 0.000000000 0.000229859 0.000002961 50 49 -1733.630256597 0.000000000 0.002466451 0.000003016 51 50 -1733.630256598 -0.000000001 0.000997594 0.000003569 52 51 -1733.630256597 0.000000001 0.000389316 0.000003043 53 52 -1733.630256597 0.000000000 0.002042324 0.000002308 54 53 -1733.630256598 -0.000000001 0.003167248 0.000002580 55 54 -1733.630256600 -0.000000002 0.002560323 0.000002476 56 55 -1733.630256601 -0.000000001 0.001684435 0.000001985 57 56 -1733.630256602 -0.000000001 0.000653074 0.000001801 58 57 -1733.630256602 0.000000000 0.000558940 0.000001563 59 58 -1733.630256602 0.000000000 0.000233295 0.000001470 60 59 -1733.630256602 0.000000000 0.000130686 0.000001462 61 60 -1733.630256602 0.000000000 0.000272767 0.000001450 62 61 -1733.630256602 0.000000000 0.000964456 0.000001558 63 62 -1733.630256601 0.000000001 0.000991236 0.000002057 64 63 -1733.630256601 0.000000000 0.000711981 0.000001615 65 64 -1733.630256601 0.000000000 0.002126690 0.000001654 66 65 -1733.630256602 0.000000000 0.001866107 0.000001874 67 66 -1733.630256603 -0.000000001 0.002241424 0.000002298 68 67 -1733.630256604 -0.000000001 0.001347382 0.000002395 69 68 -1733.630256604 0.000000000 0.000522396 0.000002128 70 69 -1733.630256604 0.000000000 0.000757109 0.000002040 71 70 -1733.630256604 0.000000000 0.003392661 0.000002083 72 71 -1733.630256605 -0.000000001 0.003455714 0.000003050 73 72 -1733.630256604 0.000000001 0.006014377 0.000004100 74 73 -1733.630256606 -0.000000002 0.004424221 0.000005350 75 74 -1733.630256606 0.000000000 0.001255769 0.000001717 76 75 -1733.630256606 0.000000000 0.000931652 0.000001952 77 76 -1733.630256606 0.000000000 0.000793749 0.000001710 78 77 -1733.630256606 0.000000000 0.001474383 0.000001570 79 78 -1733.630256605 0.000000000 0.000767041 0.000002084 80 79 -1733.630256605 0.000000000 0.001404078 0.000001527 81 80 -1733.630256604 0.000000000 0.002911767 0.000002099 82 81 -1733.630256605 -0.000000001 0.001258270 0.000002437 83 82 -1733.630256606 0.000000000 0.002490412 0.000001491 84 83 -1733.630256605 0.000000001 0.002340057 0.000002666 85 84 -1733.630256605 0.000000000 0.001471668 0.000001503 86 85 -1733.630256606 0.000000000 0.000563937 0.000001809 87 86 -1733.630256606 0.000000000 0.000377357 0.000001677 88 87 -1733.630256606 0.000000000 0.003316629 0.000001591 89 88 -1733.630256605 0.000000001 0.001360905 0.000003801 90 89 -1733.630256604 0.000000000 0.003367644 0.000002293 91 90 -1733.630256605 -0.000000001 0.006378396 0.000003190 92 91 -1733.630256606 -0.000000001 0.003657735 0.000005336 93 92 -1733.630256606 0.000000000 0.000921935 0.000003198 94 93 -1733.630256606 0.000000000 0.000825866 0.000001126 95 94 -1733.630256606 0.000000000 0.000881076 0.000001148 96 95 -1733.630256606 0.000000000 0.000748933 0.000000997 97 96 -1733.630256606 0.000000000 0.000286379 0.000001070 98 97 -1733.630256606 0.000000000 0.001052987 0.000001075 99 98 -1733.630256606 0.000000000 0.000440420 0.000001265 100 99 -1733.630256606 0.000000000 0.002227078 0.000001274 101100 -1733.630256606 0.000000000 0.000669575 0.000001845 102101 -1733.630256606 0.000000000 0.001022597 0.000001036 103102 -1733.630256606 0.000000000 0.000248961 0.000001208 104103 -1733.630256606 0.000000000 0.000686260 0.000001000 105104 -1733.630256606 0.000000000 0.001553921 0.000001251 106105 -1733.630256606 0.000000000 0.000224737 0.000001526 107106 -1733.630256606 0.000000000 0.001230079 0.000000920 108107 -1733.630256606 0.000000000 0.000920429 0.000001260 109108 -1733.630256606 0.000000000 0.000263737 0.000001041 110109 -1733.630256606 0.000000000 0.001084587 0.000000873 111110 -1733.630256606 0.000000000 0.000758278 0.000001051 112111 -1733.630256606 0.000000000 0.000131594 0.000000888 113112 -1733.630256606 0.000000000 0.000344122 0.000000880 114113 -1733.630256606 0.000000000 0.000915859 0.000000947 115114 -1733.630256606 0.000000000 0.001674148 0.000001053 116115 -1733.630256606 0.000000000 0.002276162 0.000001428 117116 -1733.630256606 0.000000000 0.003165952 0.000001468 118117 -1733.630256606 0.000000000 0.002176064 0.000000539 119118 -1733.630256606 0.000000000 0.000682224 0.000000413 120119 -1733.630256606 0.000000000 0.000265280 0.000000154 121120 -1733.630256606 0.000000000 0.000129024 0.000000275 122121 -1733.630256606 0.000000000 0.000053737 0.000000125 123122 -1733.630256606 0.000000000 0.000029694 0.000000125 124123 -1733.630256606 0.000000000 0.000021112 0.000000127 125124 -1733.630256606 0.000000000 0.000031460 0.000000118 126125 -1733.630256606 0.000000000 0.000064968 0.000000099 127126 -1733.630256606 0.000000000 0.000031283 0.000000098 128127 -1733.630256606 0.000000000 0.000017403 0.000000090 129128 -1733.630256606 0.000000000 0.000063958 0.000000094 130129 -1733.630256606 0.000000000 0.000013361 0.000000101 131130 -1733.630256606 0.000000000 0.000036532 0.000000095 132131 -1733.630256606 0.000000000 0.000108860 0.000000124 133132 -1733.630256606 0.000000000 0.000035933 0.000000140 134133 -1733.630256606 0.000000000 0.000060042 0.000000093 135134 -1733.630256606 0.000000000 0.000080880 0.000000054 136135 -1733.630256606 0.000000000 0.000028948 0.000000056 137136 -1733.630256606 0.000000000 0.000034804 0.000000042 138137 -1733.630256606 0.000000000 0.000035308 0.000000044 139138 -1733.630256606 0.000000000 0.000034035 0.000000045 140139 -1733.630256606 0.000000000 0.000031067 0.000000059 141140 -1733.630256606 0.000000000 0.000016563 0.000000045 142141 -1733.630256606 0.000000000 0.000035048 0.000000044 143142 -1733.630256606 0.000000000 0.000021487 0.000000041 144143 -1733.630256606 0.000000000 0.000027160 0.000000043 145144 -1733.630256606 0.000000000 0.000014021 0.000000051 146145 -1733.630256606 0.000000000 0.000027620 0.000000053 147146 -1733.630256606 0.000000000 0.000030099 0.000000054 148147 -1733.630256606 0.000000000 0.000009028 0.000000051 149148 -1733.630256606 0.000000000 0.000037415 0.000000059 150149 -1733.630256606 0.000000000 0.000020254 0.000000065 151150 -1733.630256606 0.000000000 0.000036480 0.000000059 152151 -1733.630256606 0.000000000 0.000030182 0.000000054 153152 -1733.630256606 0.000000000 0.000007894 0.000000044 154153 -1733.630256606 0.000000000 0.000011887 0.000000041 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 489.2 SECONDS ( 3.2 SEC/ITER) OF THE ABOVE TIME, DFT PART= 324.7 SECONDS ( 2.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 13.8 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6302566064 AFTER 154 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7336010528 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000508840 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 502.98 , TOTAL = 2218.5 SECONDS ( 37.0 MIN) WALL CLOCK TIME: STEP = 483.42 , TOTAL = 2192.6 SECONDS ( 36.5 MIN) CPU UTILIZATION: STEP = 104.05%, TOTAL = 101.18% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.30 , TOTAL = 2221.8 SECONDS ( 37.0 MIN) WALL CLOCK TIME: STEP = 3.49 , TOTAL = 2196.0 SECONDS ( 36.6 MIN) CPU UTILIZATION: STEP = 94.58%, TOTAL = 101.17% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 12.03 , TOTAL = 2233.8 SECONDS ( 37.2 MIN) WALL CLOCK TIME: STEP = 12.24 , TOTAL = 2208.3 SECONDS ( 36.8 MIN) CPU UTILIZATION: STEP = 98.27%, TOTAL = 101.16% NSERCH= 7 ENERGY= -1733.6302566 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0032464 0.0008896 2 C 6.0 0.0000000 -0.0005602 -0.0019517 3 N 7.0 0.0000567 -0.0019139 0.0006731 4 N 7.0 -0.0000567 -0.0019139 0.0006731 5 H 1.0 -0.0004303 0.0006548 -0.0002501 6 H 1.0 0.0004303 0.0006548 -0.0002501 7 H 1.0 0.0002170 -0.0000706 0.0000627 8 H 1.0 -0.0002170 -0.0000706 0.0000627 9 NI 28.0 0.0000000 -0.0000267 0.0000909 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 90.0000000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.4318129 -0.0001757 5 SYM.CRD. -2.1849972 0.0011897 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.3244162 -0.0016877 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.4496359 0.0017471 11 SYM.CRD. 0.9071795 -0.0021363 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. 1.8480609 -0.0005664 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.1570086 -0.0020567 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.1120600 -0.0000677 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0422559 -0.0005244 21 SYM.CRD. -0.3324336 0.0003719 MAXIMUM GRADIENT = 0.0021363 RMS GRADIENT = 0.0008965 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000089340 PREDICTED ENERGY CHANGE WAS -0.0000063420 RATIO= 1.409 NR STEP HAS LENGTH = 0.226705 RADIUS OF STEP TAKEN= 0.22670 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00263104 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000341 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.01030539 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.09161132 CPU TIME: STEP = 0.00 , TOTAL = 2233.8 SECONDS ( 37.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2208.3 SECONDS ( 36.8 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 101.16% 1NSERCH= 8 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0015248631 -0.0008125483 C 6.0 0.0000000000 1.2165403331 -0.0007032640 N 7.0 1.1603087684 1.9538607033 -0.0137524347 H 1.0 2.0244396121 1.4518323196 0.0783385231 H 1.0 1.1754595103 2.9446076423 0.1467328184 NI 28.0 0.0000000000 0.0009851946 5.9991874275 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0015248631 -0.0008125483 C 6.0 0.0000000000 1.2165403331 -0.0007032640 N 7.0 -1.1603087684 1.9538607033 -0.0137524347 N 7.0 1.1603087684 1.9538607033 -0.0137524347 H 1.0 -2.0244396121 1.4518323196 0.0783385231 H 1.0 2.0244396121 1.4518323196 0.0783385231 H 1.0 -1.1754595103 2.9446076423 0.1467328184 H 1.0 1.1754595103 2.9446076423 0.1467328184 NI 28.0 0.0000000000 0.0009851946 5.9991874275 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.5707963 90.0000000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.2960463 1.2150155 4 STRETCH 2 3 2.5980317 1.3748193 5 STRETCH 2 4 2.5980317 1.3748193 6 STRETCH 3 5 1.8965501 1.0036112 7 STRETCH 3 7 1.8968600 1.0037752 8 STRETCH 4 6 1.8965501 1.0036112 9 STRETCH 4 8 1.8968600 1.0037752 10 BEND 1 2 3 2.1368467 122.4322957 11 BEND 1 2 4 2.1368467 122.4322957 12 BEND 2 3 5 2.0460187 117.2282377 13 BEND 2 3 7 2.1419035 122.7220322 14 BEND 2 4 6 2.0460187 117.2282377 15 BEND 2 4 8 2.1419035 122.7220322 16 BEND 3 2 4 2.0092909 115.1238896 17 BEND 5 3 7 2.0556318 117.7790252 18 BEND 6 4 8 2.0556318 117.7790252 19 TORSION 1 2 3 5 0.1144327 6.5565119 20 TORSION 1 2 4 6 -0.1144327 -6.5565119 21 TORSION 3 2 1 9 -1.5820993 -90.6476122 22 TORSION 3 2 4 8 0.2123636 12.1675408 23 TORSION 4 2 1 9 1.5820993 90.6476122 24 TORSION 4 2 3 7 -0.2123636 -12.1675408 25 PLA.BEND 1 2 3 7 -0.1611678 -9.2342336 26 PLA.BEND 1 2 4 8 0.1611678 9.2342336 27 PLA.BEND 3 2 4 6 -0.0845045 -4.8417501 28 PLA.BEND 4 2 3 5 0.0845045 4.8417501 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2150155 * 2.2711449 * 2.2711449 * 2 C 1.2150155 * 0.0000000 1.3748193 * 1.3748193 * 3 N 2.2711449 * 1.3748193 * 0.0000000 2.3206175 * 4 N 2.2711449 * 1.3748193 * 2.3206175 * 0.0000000 5 H 2.4915883 * 2.0395994 * 1.0036112 * 3.2253892 6 H 2.4915883 * 2.0395994 * 3.2253892 1.0036112 * 7 H 3.1725717 2.0951513 * 1.0037752 * 2.5422723 * 8 H 3.1725717 2.0951513 * 2.5422723 * 1.0037752 * 9 NI 6.0000000 6.1217859 6.4277123 6.4277123 H H H H 1 O 2.4915883 * 2.4915883 * 3.1725717 3.1725717 2 C 2.0395994 * 2.0395994 * 2.0951513 * 2.0951513 * 3 N 1.0036112 * 3.2253892 1.0037752 * 2.5422723 * 4 N 3.2253892 1.0036112 * 2.5422723 * 1.0037752 * 5 H 0.0000000 4.0488792 1.7186690 * 3.5316300 6 H 4.0488792 0.0000000 3.5316300 1.7186690 * 7 H 1.7186690 * 3.5316300 0.0000000 2.3509190 * 8 H 3.5316300 1.7186690 * 2.3509190 * 0.0000000 9 NI 6.4233764 6.4233764 6.6556625 6.6556625 NI 1 O 6.0000000 2 C 6.1217859 3 N 6.4277123 4 N 6.4277123 5 H 6.4233764 6 H 6.4233764 7 H 6.6556625 8 H 6.6556625 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 2233.9 SECONDS ( 37.2 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 2208.3 SECONDS ( 36.8 MIN) CPU UTILIZATION: STEP = 97.29%, TOTAL = 101.16% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32699286 6543 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.95 , TOTAL = 2241.8 SECONDS ( 37.4 MIN) WALL CLOCK TIME: STEP = 8.56 , TOTAL = 2216.9 SECONDS ( 36.9 MIN) CPU UTILIZATION: STEP = 92.91%, TOTAL = 101.12% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.628293216 -1733.628293216 0.035674724 0.020194435 2 1 -1733.630234173 -0.001940957 0.024809558 0.001965505 3 2 -1733.630251726 -0.000017553 0.133983891 0.000781015 4 3 -1733.630256212 -0.000004486 0.394835259 0.000398698 5 4 -1733.630256039 0.000000173 0.263365670 0.000948284 6 5 -1733.630256779 -0.000000740 0.015956687 0.000102634 7 6 -1733.630256838 -0.000000059 0.003542599 0.000073830 8 7 -1733.630256854 -0.000000016 0.007924220 0.000037840 9 8 -1733.630256856 -0.000000003 0.004328143 0.000010768 10 9 -1733.630256858 -0.000000002 0.001584237 0.000005887 11 10 -1733.630256859 -0.000000002 0.005006772 0.000005669 12 11 -1733.630256864 -0.000000004 0.007689673 0.000006047 13 12 -1733.630256866 -0.000000002 0.006685086 0.000006878 14 13 -1733.630256866 0.000000000 0.010140740 0.000005669 15 14 -1733.630256873 -0.000000008 0.004623422 0.000006268 16 15 -1733.630256875 -0.000000002 0.002096651 0.000005961 17 16 -1733.630256876 -0.000000001 0.000316286 0.000006159 18 17 -1733.630256876 0.000000000 0.004377439 0.000005971 19 18 -1733.630256884 -0.000000008 0.006515813 0.000006429 20 19 -1733.630256893 -0.000000008 0.002218366 0.000005447 21 20 -1733.630256896 -0.000000003 0.001773883 0.000004580 22 21 -1733.630256893 0.000000003 0.001038238 0.000005490 23 22 -1733.630256892 0.000000001 0.003099617 0.000004809 24 23 -1733.630256897 -0.000000005 0.003646701 0.000005701 25 24 -1733.630256899 -0.000000002 0.004239624 0.000004762 26 25 -1733.630256905 -0.000000006 0.002417596 0.000006215 27 26 -1733.630256902 0.000000004 0.000611610 0.000007151 28 27 -1733.630256901 0.000000001 0.003763884 0.000005613 29 28 -1733.630256899 0.000000002 0.005147574 0.000005818 30 29 -1733.630256900 -0.000000001 0.003001479 0.000005315 31 30 -1733.630256900 -0.000000001 0.004329003 0.000004659 32 31 -1733.630256903 -0.000000002 0.004978126 0.000004765 33 32 -1733.630256909 -0.000000007 0.003482330 0.000006067 34 33 -1733.630256914 -0.000000004 0.001434313 0.000006367 35 34 -1733.630256912 0.000000001 0.004950729 0.000005485 36 35 -1733.630256912 0.000000001 0.001328714 0.000004742 37 36 -1733.630256913 -0.000000001 0.002607985 0.000003751 38 37 -1733.630256915 -0.000000002 0.009748136 0.000003666 39 38 -1733.630256925 -0.000000009 0.002732377 0.000007742 40 39 -1733.630256926 -0.000000002 0.006770849 0.000002751 41 40 -1733.630256931 -0.000000004 0.002384172 0.000005814 42 41 -1733.630256931 -0.000000001 0.002379924 0.000002559 43 42 -1733.630256930 0.000000001 0.001074543 0.000004760 44 43 -1733.630256930 0.000000000 0.002563885 0.000003313 45 44 -1733.630256932 -0.000000001 0.001147222 0.000003926 46 45 -1733.630256932 -0.000000001 0.002382726 0.000003450 47 46 -1733.630256933 -0.000000001 0.004194652 0.000007183 48 47 -1733.630256934 -0.000000001 0.001361346 0.000008230 49 48 -1733.630256934 0.000000000 0.002353529 0.000005462 50 49 -1733.630256935 0.000000000 0.001662267 0.000002823 51 50 -1733.630256935 0.000000000 0.001722274 0.000001759 52 51 -1733.630256935 0.000000000 0.001825063 0.000001481 53 52 -1733.630256935 0.000000000 0.000892599 0.000001628 54 53 -1733.630256935 0.000000000 0.000418688 0.000000993 55 54 -1733.630256935 0.000000000 0.000437385 0.000000777 56 55 -1733.630256935 0.000000000 0.000744935 0.000000891 57 56 -1733.630256935 0.000000000 0.002398338 0.000001162 58 57 -1733.630256935 0.000000000 0.002190189 0.000002201 59 58 -1733.630256935 0.000000000 0.002715194 0.000001343 60 59 -1733.630256935 0.000000000 0.000465360 0.000001422 61 60 -1733.630256935 0.000000000 0.001781577 0.000000922 62 61 -1733.630256935 0.000000000 0.000815821 0.000000820 63 62 -1733.630256935 0.000000000 0.000925573 0.000000670 64 63 -1733.630256935 0.000000000 0.000496789 0.000000924 65 64 -1733.630256935 0.000000000 0.001453908 0.000000645 66 65 -1733.630256935 0.000000000 0.000451168 0.000001242 67 66 -1733.630256935 0.000000000 0.000359567 0.000000509 68 67 -1733.630256935 0.000000000 0.000656903 0.000000545 69 68 -1733.630256935 0.000000000 0.000907384 0.000000477 70 69 -1733.630256935 0.000000000 0.000582149 0.000000526 71 70 -1733.630256935 0.000000000 0.000081606 0.000000499 72 71 -1733.630256935 0.000000000 0.000047522 0.000000174 73 72 -1733.630256935 0.000000000 0.000122081 0.000000052 74 73 -1733.630256935 0.000000000 0.000122752 0.000000101 75 74 -1733.630256935 0.000000000 0.000043075 0.000000106 76 75 -1733.630256935 0.000000000 0.000056231 0.000000024 77 76 -1733.630256935 0.000000000 0.000032750 0.000000032 78 77 -1733.630256935 0.000000000 0.000025716 0.000000029 79 78 -1733.630256935 0.000000000 0.000010264 0.000000032 80 79 -1733.630256935 0.000000000 0.000008741 0.000000020 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 253.9 SECONDS ( 3.2 SEC/ITER) OF THE ABOVE TIME, DFT PART= 168.0 SECONDS ( 2.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 6.9 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6302569348 AFTER 80 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7346310215 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000494347 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 260.89 , TOTAL = 2502.7 SECONDS ( 41.7 MIN) WALL CLOCK TIME: STEP = 253.15 , TOTAL = 2470.0 SECONDS ( 41.2 MIN) CPU UTILIZATION: STEP = 103.06%, TOTAL = 101.32% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.50 , TOTAL = 2506.2 SECONDS ( 41.8 MIN) WALL CLOCK TIME: STEP = 3.52 , TOTAL = 2473.6 SECONDS ( 41.2 MIN) CPU UTILIZATION: STEP = 99.42%, TOTAL = 101.32% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 12.38 , TOTAL = 2518.6 SECONDS ( 42.0 MIN) WALL CLOCK TIME: STEP = 12.33 , TOTAL = 2485.9 SECONDS ( 41.4 MIN) CPU UTILIZATION: STEP = 100.36%, TOTAL = 101.32% NSERCH= 8 ENERGY= -1733.6302569 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0053310 0.0017149 2 C 6.0 0.0000000 -0.0003839 -0.0033969 3 N 7.0 0.0004468 -0.0033084 0.0008258 4 N 7.0 -0.0004468 -0.0033084 0.0008258 5 H 1.0 -0.0005898 0.0011969 -0.0003651 6 H 1.0 0.0005898 0.0011969 -0.0003651 7 H 1.0 0.0003105 -0.0003459 0.0003298 8 H 1.0 -0.0003105 -0.0003459 0.0003298 9 NI 28.0 0.0000000 -0.0000323 0.0001010 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 90.0000000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.4326599 -0.0000802 5 SYM.CRD. -2.1619546 0.0026249 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.3645215 -0.0028190 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.4695739 0.0028986 11 SYM.CRD. 0.9179700 -0.0035450 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. 1.8485920 -0.0013214 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.1651360 -0.0032184 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.1123061 -0.0003042 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0258663 -0.0011749 21 SYM.CRD. -0.4392184 0.0004687 MAXIMUM GRADIENT = 0.0035450 RMS GRADIENT = 0.0015370 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000003284 PREDICTED ENERGY CHANGE WAS -0.0000101650 RATIO= 0.032 GDIIS STEP HAS LENGTH = 0.105059 RADIUS OF STEP TAKEN= 0.10506 CURRENT TRUST RADIUS= 0.15000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00061909 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000018 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00570289 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.11007457 CPU TIME: STEP = 0.00 , TOTAL = 2518.6 SECONDS ( 42.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2485.9 SECONDS ( 41.4 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 101.31% 1NSERCH= 9 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0006965569 -0.0004117450 C 6.0 0.0000000000 1.2168458307 -0.0004017982 N 7.0 1.1605097644 1.9545172918 -0.0108488113 H 1.0 2.0259068261 1.4508870112 0.0589925889 H 1.0 1.1801516174 2.9508909786 0.1092386569 NI 28.0 0.0000000000 0.0006474835 5.9995882548 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0006965569 -0.0004117450 C 6.0 0.0000000000 1.2168458307 -0.0004017982 N 7.0 -1.1605097644 1.9545172918 -0.0108488113 N 7.0 1.1605097644 1.9545172918 -0.0108488113 H 1.0 -2.0259068261 1.4508870112 0.0589925889 H 1.0 2.0259068261 1.4508870112 0.0589925889 H 1.0 -1.1801516174 2.9508909786 0.1092386569 H 1.0 1.1801516174 2.9508909786 0.1092386569 NI 28.0 0.0000000000 0.0006474835 5.9995882548 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.5707963 90.0000000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.2981889 1.2161493 4 STRETCH 2 3 2.5986661 1.3751550 5 STRETCH 2 4 2.5986661 1.3751550 6 STRETCH 3 5 1.8967365 1.0037098 7 STRETCH 3 7 1.8968626 1.0037765 8 STRETCH 4 6 1.8967365 1.0037098 9 STRETCH 4 8 1.8968626 1.0037765 10 BEND 1 2 3 2.1369950 122.4407938 11 BEND 1 2 4 2.1369950 122.4407938 12 BEND 2 3 5 2.0464596 117.2535001 13 BEND 2 3 7 2.1508591 123.2351513 14 BEND 2 4 6 2.0464596 117.2535001 15 BEND 2 4 8 2.1508591 123.2351513 16 BEND 3 2 4 2.0090677 115.1111000 17 BEND 5 3 7 2.0633439 118.2208980 18 BEND 6 4 8 2.0633439 118.2208980 19 TORSION 1 2 3 5 0.0871194 4.9915756 20 TORSION 1 2 4 6 -0.0871194 -4.9915756 21 TORSION 3 2 1 9 -1.5798034 -90.5160657 22 TORSION 3 2 4 8 0.1605107 9.1965873 23 TORSION 4 2 1 9 1.5798034 90.5160657 24 TORSION 4 2 3 7 -0.1605107 -9.1965873 25 PLA.BEND 1 2 3 7 -0.1211720 -6.9426452 26 PLA.BEND 1 2 4 8 0.1211720 6.9426452 27 PLA.BEND 3 2 4 6 -0.0636732 -3.6482052 28 PLA.BEND 4 2 3 5 0.0636732 3.6482052 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2161493 * 2.2725112 * 2.2725112 * 2 C 1.2161493 * 0.0000000 1.3751550 * 1.3751550 * 3 N 2.2725112 * 1.3751550 * 0.0000000 2.3210195 * 4 N 2.2725112 * 1.3751550 * 2.3210195 * 0.0000000 5 H 2.4921637 * 2.0402454 * 1.0037098 * 3.2267277 6 H 2.4921637 * 2.0402454 * 3.2267277 1.0037098 * 7 H 3.1793754 2.1004027 * 1.0037765 * 2.5467385 * 8 H 3.1793754 2.1004027 * 2.5467385 * 1.0037765 * 9 NI 6.0000000 6.1220110 6.4257096 6.4257096 H H H H 1 O 2.4921637 * 2.4921637 * 3.1793754 3.1793754 2 C 2.0402454 * 2.0402454 * 2.1004027 * 2.1004027 * 3 N 1.0037098 * 3.2267277 1.0037765 * 2.5467385 * 4 N 3.2267277 1.0037098 * 2.5467385 * 1.0037765 * 5 H 0.0000000 4.0518137 1.7227415 * 3.5399643 6 H 4.0518137 0.0000000 3.5399643 1.7227415 * 7 H 1.7227415 * 3.5399643 0.0000000 2.3603032 * 8 H 3.5399643 1.7227415 * 2.3603032 * 0.0000000 9 NI 6.4419073 6.4419073 6.6927508 6.6927508 NI 1 O 6.0000000 2 C 6.1220110 3 N 6.4257096 4 N 6.4257096 5 H 6.4419073 6 H 6.4419073 7 H 6.6927508 8 H 6.6927508 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 2518.6 SECONDS ( 42.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 2485.9 SECONDS ( 41.4 MIN) CPU UTILIZATION: STEP = 96.71%, TOTAL = 101.31% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32520929 6507 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.77 , TOTAL = 2526.4 SECONDS ( 42.1 MIN) WALL CLOCK TIME: STEP = 8.55 , TOTAL = 2494.5 SECONDS ( 41.6 MIN) CPU UTILIZATION: STEP = 90.85%, TOTAL = 101.28% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.629849520 -1733.629849520 0.060329176 0.009403169 2 1 -1733.630279998 -0.000430479 0.000992187 0.000851629 3 2 -1733.630283200 -0.000003202 0.017925191 0.000365422 4 3 -1733.630284200 -0.000001000 0.047514249 0.000151135 5 4 -1733.630284282 -0.000000082 0.097691195 0.000115935 6 5 -1733.630284269 0.000000013 0.047723136 0.000224066 7 6 -1733.630284311 -0.000000043 0.014214650 0.000021226 8 7 -1733.630284314 -0.000000003 0.002614520 0.000004952 9 8 -1733.630284314 0.000000000 0.003819696 0.000005010 10 9 -1733.630284315 0.000000000 0.001007084 0.000003363 11 10 -1733.630284315 0.000000000 0.000105406 0.000003745 12 11 -1733.630284315 0.000000000 0.000084041 0.000003449 13 12 -1733.630284315 0.000000000 0.000372619 0.000003631 14 13 -1733.630284315 0.000000000 0.001650912 0.000003189 15 14 -1733.630284315 0.000000000 0.004076385 0.000002768 16 15 -1733.630284315 0.000000000 0.004161419 0.000002686 17 16 -1733.630284316 -0.000000001 0.002172880 0.000002743 18 17 -1733.630284317 -0.000000001 0.000884733 0.000002622 19 18 -1733.630284317 0.000000000 0.000036636 0.000002535 20 19 -1733.630284317 0.000000000 0.000216670 0.000002535 21 20 -1733.630284317 0.000000000 0.000987929 0.000002525 22 21 -1733.630284318 0.000000000 0.000858219 0.000002537 23 22 -1733.630284318 0.000000000 0.000405272 0.000002642 24 23 -1733.630284318 0.000000000 0.000502101 0.000002429 25 24 -1733.630284318 0.000000000 0.001029608 0.000002433 26 25 -1733.630284318 0.000000000 0.000339098 0.000002398 27 26 -1733.630284318 0.000000000 0.000696614 0.000002442 28 27 -1733.630284318 0.000000000 0.000341916 0.000002434 29 28 -1733.630284318 0.000000000 0.000558885 0.000002464 30 29 -1733.630284318 0.000000000 0.000090606 0.000002414 31 30 -1733.630284318 0.000000000 0.000677961 0.000002354 32 31 -1733.630284319 0.000000000 0.001263712 0.000002370 33 32 -1733.630284319 -0.000000001 0.001527208 0.000002463 34 33 -1733.630284321 -0.000000001 0.001237004 0.000002606 35 34 -1733.630284321 0.000000000 0.001124034 0.000002525 36 35 -1733.630284322 -0.000000001 0.001007567 0.000002803 37 36 -1733.630284321 0.000000001 0.001181699 0.000002559 38 37 -1733.630284321 0.000000000 0.000357624 0.000002578 39 38 -1733.630284322 0.000000000 0.001459629 0.000002640 40 39 -1733.630284322 0.000000000 0.001173860 0.000002541 41 40 -1733.630284321 0.000000001 0.001289267 0.000002733 42 41 -1733.630284322 0.000000000 0.000340636 0.000002724 43 42 -1733.630284321 0.000000000 0.000758710 0.000002579 44 43 -1733.630284321 0.000000000 0.000246116 0.000002530 45 44 -1733.630284321 0.000000000 0.000514474 0.000002585 46 45 -1733.630284321 0.000000000 0.000418152 0.000002377 47 46 -1733.630284321 0.000000000 0.000311372 0.000002384 48 47 -1733.630284321 0.000000000 0.001728550 0.000002398 49 48 -1733.630284322 0.000000000 0.000140144 0.000002464 50 49 -1733.630284321 0.000000000 0.000869885 0.000002462 51 50 -1733.630284322 0.000000000 0.000730493 0.000002765 52 51 -1733.630284322 0.000000000 0.001333079 0.000002615 53 52 -1733.630284322 0.000000000 0.001260116 0.000002124 54 53 -1733.630284323 -0.000000001 0.001356865 0.000002147 55 54 -1733.630284323 0.000000000 0.001352447 0.000001990 56 55 -1733.630284323 0.000000000 0.000607483 0.000001965 57 56 -1733.630284324 0.000000000 0.001202098 0.000001950 58 57 -1733.630284324 -0.000000001 0.001084817 0.000001941 59 58 -1733.630284325 -0.000000001 0.001248493 0.000001917 60 59 -1733.630284325 0.000000000 0.000909764 0.000001884 61 60 -1733.630284325 0.000000000 0.000098371 0.000001870 62 61 -1733.630284325 0.000000000 0.000185802 0.000001876 63 62 -1733.630284325 0.000000000 0.000108315 0.000002030 64 63 -1733.630284325 0.000000000 0.000393636 0.000001836 65 64 -1733.630284325 0.000000000 0.000633572 0.000001795 66 65 -1733.630284325 0.000000000 0.000270641 0.000001743 67 66 -1733.630284325 0.000000000 0.000264489 0.000001740 68 67 -1733.630284325 0.000000000 0.000188488 0.000001706 69 68 -1733.630284325 0.000000000 0.000408774 0.000001704 70 69 -1733.630284325 0.000000000 0.000743700 0.000001669 71 70 -1733.630284326 0.000000000 0.000531870 0.000001760 72 71 -1733.630284326 0.000000000 0.001117685 0.000001676 73 72 -1733.630284327 -0.000000001 0.000694649 0.000001734 74 73 -1733.630284327 0.000000000 0.001150820 0.000001813 75 74 -1733.630284327 0.000000000 0.001178464 0.000001821 76 75 -1733.630284327 0.000000000 0.001270648 0.000001840 77 76 -1733.630284327 0.000000000 0.000424225 0.000001820 78 77 -1733.630284327 0.000000000 0.000878704 0.000001830 79 78 -1733.630284327 0.000000000 0.000266782 0.000001824 80 79 -1733.630284327 0.000000000 0.000799077 0.000001785 81 80 -1733.630284327 0.000000000 0.000728282 0.000001907 82 81 -1733.630284327 0.000000000 0.000282510 0.000002033 83 82 -1733.630284327 0.000000000 0.000142531 0.000002026 84 83 -1733.630284327 0.000000000 0.000196472 0.000001813 85 84 -1733.630284327 0.000000000 0.001230139 0.000001546 86 85 -1733.630284327 0.000000000 0.000870134 0.000001533 87 86 -1733.630284327 0.000000000 0.000300345 0.000001397 88 87 -1733.630284327 0.000000000 0.000034330 0.000001375 89 88 -1733.630284327 0.000000000 0.000066649 0.000001384 90 89 -1733.630284327 0.000000000 0.000048123 0.000001373 91 90 -1733.630284327 0.000000000 0.000115696 0.000001382 92 91 -1733.630284327 0.000000000 0.000452997 0.000001396 93 92 -1733.630284327 0.000000000 0.000730986 0.000001409 94 93 -1733.630284327 0.000000000 0.001057398 0.000001380 95 94 -1733.630284328 0.000000000 0.003528216 0.000001380 96 95 -1733.630284328 -0.000000001 0.000275044 0.000001586 97 96 -1733.630284328 0.000000000 0.002883776 0.000001224 98 97 -1733.630284330 -0.000000001 0.000683723 0.000002138 99 98 -1733.630284330 0.000000000 0.002471708 0.000001094 100 99 -1733.630284331 -0.000000001 0.000255614 0.000001814 101100 -1733.630284331 0.000000000 0.000800465 0.000001114 102101 -1733.630284331 0.000000000 0.000832947 0.000001156 103102 -1733.630284331 0.000000000 0.000725239 0.000000965 104103 -1733.630284331 0.000000000 0.001112337 0.000001008 105104 -1733.630284331 0.000000000 0.000260295 0.000001184 106105 -1733.630284331 0.000000000 0.000285933 0.000001096 107106 -1733.630284331 0.000000000 0.000662157 0.000001096 108107 -1733.630284331 0.000000000 0.001688226 0.000001304 109108 -1733.630284331 0.000000000 0.000960792 0.000001500 110109 -1733.630284331 0.000000000 0.001648402 0.000001052 111110 -1733.630284332 0.000000000 0.000478365 0.000001508 112111 -1733.630284332 0.000000000 0.002281822 0.000001014 113112 -1733.630284332 0.000000000 0.001672695 0.000002157 114113 -1733.630284332 0.000000000 0.000905939 0.000001665 115114 -1733.630284332 0.000000000 0.000739534 0.000000719 116115 -1733.630284332 0.000000000 0.000607874 0.000000867 117116 -1733.630284332 0.000000000 0.000798825 0.000000868 118117 -1733.630284332 0.000000000 0.000457934 0.000000954 119118 -1733.630284332 0.000000000 0.000254885 0.000000545 120119 -1733.630284332 0.000000000 0.000427041 0.000000432 121120 -1733.630284332 0.000000000 0.000453256 0.000000584 122121 -1733.630284332 0.000000000 0.000526867 0.000000406 123122 -1733.630284332 0.000000000 0.000139232 0.000000333 124123 -1733.630284332 0.000000000 0.000110498 0.000000391 125124 -1733.630284332 0.000000000 0.000103764 0.000000399 126125 -1733.630284332 0.000000000 0.000161185 0.000000392 127126 -1733.630284332 0.000000000 0.000121903 0.000000282 128127 -1733.630284332 0.000000000 0.000126611 0.000000249 129128 -1733.630284332 0.000000000 0.000290135 0.000000333 130129 -1733.630284332 0.000000000 0.000538681 0.000000266 131130 -1733.630284332 0.000000000 0.000243309 0.000000152 132131 -1733.630284332 0.000000000 0.000010585 0.000000066 133132 -1733.630284332 0.000000000 0.000006002 0.000000031 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 423.3 SECONDS ( 3.2 SEC/ITER) OF THE ABOVE TIME, DFT PART= 281.2 SECONDS ( 2.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 11.5 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6302843320 AFTER 133 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7329538592 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000507757 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 434.88 , TOTAL = 2961.3 SECONDS ( 49.4 MIN) WALL CLOCK TIME: STEP = 418.28 , TOTAL = 2912.8 SECONDS ( 48.5 MIN) CPU UTILIZATION: STEP = 103.97%, TOTAL = 101.67% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.52 , TOTAL = 2964.8 SECONDS ( 49.4 MIN) WALL CLOCK TIME: STEP = 3.44 , TOTAL = 2916.2 SECONDS ( 48.6 MIN) CPU UTILIZATION: STEP = 102.21%, TOTAL = 101.67% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 12.34 , TOTAL = 2977.1 SECONDS ( 49.6 MIN) WALL CLOCK TIME: STEP = 12.16 , TOTAL = 2928.3 SECONDS ( 48.8 MIN) CPU UTILIZATION: STEP = 101.53%, TOTAL = 101.67% NSERCH= 9 ENERGY= -1733.6302843 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0034998 0.0012361 2 C 6.0 0.0000000 -0.0006482 -0.0025621 3 N 7.0 0.0000184 -0.0021342 0.0007586 4 N 7.0 -0.0000184 -0.0021342 0.0007586 5 H 1.0 -0.0006108 0.0006931 -0.0003202 6 H 1.0 0.0006108 0.0006931 -0.0003202 7 H 1.0 0.0002125 0.0000296 0.0001765 8 H 1.0 -0.0002125 0.0000296 0.0001765 9 NI 28.0 0.0000000 -0.0000287 0.0000963 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 90.0000000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.4330525 -0.0003428 5 SYM.CRD. -2.1731453 0.0011456 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.3445034 -0.0021829 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.4611065 0.0019392 11 SYM.CRD. 0.9134020 -0.0021680 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. 1.8491526 -0.0004349 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.1616924 -0.0022912 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.1120177 -0.0000773 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0345736 -0.0006213 21 SYM.CRD. -0.3903918 0.0004707 MAXIMUM GRADIENT = 0.0022912 RMS GRADIENT = 0.0009930 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000273971 PREDICTED ENERGY CHANGE WAS -0.0000209099 RATIO= 1.310 NR STEP HAS LENGTH = 0.037787 RADIUS OF STEP TAKEN= 0.03779 CURRENT TRUST RADIUS= 0.21213 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00005937 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00183069 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.09809487 CPU TIME: STEP = 0.00 , TOTAL = 2977.1 SECONDS ( 49.6 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2928.3 SECONDS ( 48.8 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 101.67% 1NSERCH= 10 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0002323727 0.0001305458 C 6.0 0.0000000000 1.2170026559 0.0000880779 N 7.0 1.1609225744 1.9553652981 -0.0135650848 H 1.0 2.0236981060 1.4482038795 0.0654400447 H 1.0 1.1817170355 2.9504537721 0.1177255167 NI 28.0 0.0000000000 0.0004417853 6.0001305421 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0002323727 0.0001305458 C 6.0 0.0000000000 1.2170026559 0.0000880779 N 7.0 -1.1609225744 1.9553652981 -0.0135650848 N 7.0 1.1609225744 1.9553652981 -0.0135650848 H 1.0 -2.0236981060 1.4482038795 0.0654400447 H 1.0 2.0236981060 1.4482038795 0.0654400447 H 1.0 -1.1817170355 2.9504537721 0.1177255167 H 1.0 1.1817170355 2.9504537721 0.1177255167 NI 28.0 0.0000000000 0.0004417853 6.0001305421 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.5707963 90.0000000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.2993624 1.2167703 4 STRETCH 2 3 2.6000783 1.3759023 5 STRETCH 2 4 2.6000783 1.3759023 6 STRETCH 3 5 1.8971156 1.0039104 7 STRETCH 3 7 1.8971481 1.0039276 8 STRETCH 4 6 1.8971156 1.0039104 9 STRETCH 4 8 1.8971481 1.0039276 10 BEND 1 2 3 2.1372455 122.4551479 11 BEND 1 2 4 2.1372455 122.4551479 12 BEND 2 3 5 2.0412056 116.9524638 13 BEND 2 3 7 2.1508790 123.2362862 14 BEND 2 4 6 2.0412056 116.9524638 15 BEND 2 4 8 2.1508790 123.2362862 16 BEND 3 2 4 2.0084777 115.0772927 17 BEND 5 3 7 2.0630861 118.2061280 18 BEND 6 4 8 2.0630861 118.2061280 19 TORSION 1 2 3 5 0.0997430 5.7148502 20 TORSION 1 2 4 6 -0.0997430 -5.7148502 21 TORSION 3 2 1 9 -1.5825342 -90.6725308 22 TORSION 3 2 4 8 0.1791936 10.2670366 23 TORSION 4 2 1 9 1.5825342 90.6725308 24 TORSION 4 2 3 7 -0.1791936 -10.2670366 25 PLA.BEND 1 2 3 7 -0.1325924 -7.5969823 26 PLA.BEND 1 2 4 8 0.1325924 7.5969823 27 PLA.BEND 3 2 4 6 -0.0705192 -4.0404501 28 PLA.BEND 4 2 3 5 0.0705192 4.0404501 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2167703 * 2.2738675 * 2.2738675 * 2 C 1.2167703 * 0.0000000 1.3759023 * 1.3759023 * 3 N 2.2738675 * 1.3759023 * 0.0000000 2.3218451 * 4 N 2.2738675 * 1.3759023 * 2.3218451 * 0.0000000 5 H 2.4892249 * 2.0379104 * 1.0039104 * 3.2257191 6 H 2.4892249 * 2.0379104 * 3.2257191 1.0039104 * 7 H 3.1802657 2.1012250 * 1.0039276 * 2.5486072 * 8 H 3.1802657 2.1012250 * 2.5486072 * 1.0039276 * 9 NI 6.0000000 6.1221344 6.4291525 6.4291525 H H H H 1 O 2.4892249 * 2.4892249 * 3.1802657 3.1802657 2 C 2.0379104 * 2.0379104 * 2.1012250 * 2.1012250 * 3 N 1.0039104 * 3.2257191 1.0039276 * 2.5486072 * 4 N 3.2257191 1.0039104 * 2.5486072 * 1.0039276 * 5 H 0.0000000 4.0473962 1.7229105 * 3.5403636 6 H 4.0473962 0.0000000 3.5403636 1.7229105 * 7 H 1.7229105 * 3.5403636 0.0000000 2.3634341 * 8 H 3.5403636 1.7229105 * 2.3634341 * 0.0000000 9 NI 6.4352094 6.4352094 6.6859341 6.6859341 NI 1 O 6.0000000 2 C 6.1221344 3 N 6.4291525 4 N 6.4291525 5 H 6.4352094 6 H 6.4352094 7 H 6.6859341 8 H 6.6859341 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 2977.1 SECONDS ( 49.6 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 2928.4 SECONDS ( 48.8 MIN) CPU UTILIZATION: STEP = 97.57%, TOTAL = 101.67% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32610734 6525 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.94 , TOTAL = 2985.1 SECONDS ( 49.8 MIN) WALL CLOCK TIME: STEP = 8.51 , TOTAL = 2936.9 SECONDS ( 48.9 MIN) CPU UTILIZATION: STEP = 93.30%, TOTAL = 101.64% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.630262419 -1733.630262419 0.067390226 0.003481184 2 1 -1733.630310640 -0.000048221 0.009170609 0.000275063 3 2 -1733.630311207 -0.000000567 0.033238276 0.000146440 4 3 -1733.630311371 -0.000000164 0.080793453 0.000087483 5 4 -1733.630311368 0.000000003 0.052119751 0.000191572 6 5 -1733.630311398 -0.000000030 0.006332399 0.000021501 7 6 -1733.630311400 -0.000000002 0.001554304 0.000014036 8 7 -1733.630311400 0.000000000 0.002031905 0.000006439 9 8 -1733.630311400 0.000000000 0.003341150 0.000001818 10 9 -1733.630311400 0.000000000 0.002412599 0.000001883 11 10 -1733.630311400 0.000000000 0.003116663 0.000001429 12 11 -1733.630311400 0.000000000 0.002030627 0.000001050 13 12 -1733.630311400 0.000000000 0.000899967 0.000001080 14 13 -1733.630311400 0.000000000 0.000405051 0.000001228 15 14 -1733.630311400 0.000000000 0.000369588 0.000001265 16 15 -1733.630311400 0.000000000 0.000041947 0.000001150 17 16 -1733.630311400 0.000000000 0.000030429 0.000001150 18 17 -1733.630311400 0.000000000 0.000175623 0.000001107 19 18 -1733.630311400 0.000000000 0.000567846 0.000001059 20 19 -1733.630311400 0.000000000 0.000125173 0.000000984 21 20 -1733.630311400 0.000000000 0.000262787 0.000000955 22 21 -1733.630311401 0.000000000 0.000802842 0.000000949 23 22 -1733.630311401 0.000000000 0.000289916 0.000000980 24 23 -1733.630311401 0.000000000 0.000103687 0.000000912 25 24 -1733.630311401 0.000000000 0.000211303 0.000000899 26 25 -1733.630311401 0.000000000 0.000170927 0.000000927 27 26 -1733.630311401 0.000000000 0.000571169 0.000000899 28 27 -1733.630311401 0.000000000 0.000430554 0.000001009 29 28 -1733.630311401 0.000000000 0.000090381 0.000000908 30 29 -1733.630311401 0.000000000 0.000262534 0.000000874 31 30 -1733.630311401 0.000000000 0.000069543 0.000000958 32 31 -1733.630311401 0.000000000 0.000220657 0.000000947 33 32 -1733.630311401 0.000000000 0.000708778 0.000000987 34 33 -1733.630311401 0.000000000 0.001164992 0.000001010 35 34 -1733.630311401 0.000000000 0.000779465 0.000000844 36 35 -1733.630311402 0.000000000 0.000613253 0.000000777 37 36 -1733.630311402 0.000000000 0.000230428 0.000000692 38 37 -1733.630311402 0.000000000 0.000272754 0.000000719 39 38 -1733.630311402 0.000000000 0.000215788 0.000000752 40 39 -1733.630311402 0.000000000 0.000046534 0.000000806 41 40 -1733.630311402 0.000000000 0.000301195 0.000000723 42 41 -1733.630311402 0.000000000 0.000073324 0.000000712 43 42 -1733.630311402 0.000000000 0.000189907 0.000000724 44 43 -1733.630311402 0.000000000 0.000111991 0.000000783 45 44 -1733.630311402 0.000000000 0.000033980 0.000000808 46 45 -1733.630311402 0.000000000 0.000666569 0.000000815 47 46 -1733.630311402 0.000000000 0.000152017 0.000000849 48 47 -1733.630311402 0.000000000 0.000229333 0.000000849 49 48 -1733.630311402 0.000000000 0.000122348 0.000000827 50 49 -1733.630311402 0.000000000 0.000897417 0.000000900 51 50 -1733.630311402 0.000000000 0.000811116 0.000000977 52 51 -1733.630311402 0.000000000 0.001002846 0.000000957 53 52 -1733.630311402 0.000000000 0.000239290 0.000000904 54 53 -1733.630311402 0.000000000 0.000757635 0.000000993 55 54 -1733.630311402 0.000000000 0.000091542 0.000000942 56 55 -1733.630311402 0.000000000 0.000121652 0.000001052 57 56 -1733.630311402 0.000000000 0.000491924 0.000001102 58 57 -1733.630311402 0.000000000 0.000187080 0.000001010 59 58 -1733.630311402 0.000000000 0.000401972 0.000000769 60 59 -1733.630311402 0.000000000 0.000292372 0.000000619 61 60 -1733.630311402 0.000000000 0.000643241 0.000000612 62 61 -1733.630311402 0.000000000 0.000182699 0.000000644 63 62 -1733.630311402 0.000000000 0.000639505 0.000000500 64 63 -1733.630311402 0.000000000 0.000233351 0.000000550 65 64 -1733.630311402 0.000000000 0.000345761 0.000000525 66 65 -1733.630311402 0.000000000 0.000093440 0.000000535 67 66 -1733.630311402 0.000000000 0.000076841 0.000000534 68 67 -1733.630311402 0.000000000 0.000201038 0.000000550 69 68 -1733.630311402 0.000000000 0.000305716 0.000000552 70 69 -1733.630311402 0.000000000 0.000076930 0.000000591 71 70 -1733.630311402 0.000000000 0.000144312 0.000000527 72 71 -1733.630311402 0.000000000 0.000257498 0.000000516 73 72 -1733.630311402 0.000000000 0.000337908 0.000000539 74 73 -1733.630311402 0.000000000 0.001426596 0.000000528 75 74 -1733.630311402 0.000000000 0.000861036 0.000001072 76 75 -1733.630311402 0.000000000 0.000537046 0.000000518 77 76 -1733.630311403 0.000000000 0.000190519 0.000000447 78 77 -1733.630311403 0.000000000 0.000122046 0.000000384 79 78 -1733.630311403 0.000000000 0.000540392 0.000000393 80 79 -1733.630311403 0.000000000 0.000718185 0.000000618 81 80 -1733.630311403 0.000000000 0.000343025 0.000000732 82 81 -1733.630311402 0.000000000 0.000139045 0.000000530 83 82 -1733.630311402 0.000000000 0.000074886 0.000000445 84 83 -1733.630311402 0.000000000 0.000483281 0.000000458 85 84 -1733.630311403 0.000000000 0.000222797 0.000000486 86 85 -1733.630311403 0.000000000 0.000106299 0.000000426 87 86 -1733.630311403 0.000000000 0.000118784 0.000000441 88 87 -1733.630311403 0.000000000 0.000378028 0.000000420 89 88 -1733.630311403 0.000000000 0.000270725 0.000000574 90 89 -1733.630311403 0.000000000 0.000416742 0.000000295 91 90 -1733.630311403 0.000000000 0.000138023 0.000000387 92 91 -1733.630311403 0.000000000 0.000369120 0.000000209 93 92 -1733.630311403 0.000000000 0.000333307 0.000000285 94 93 -1733.630311403 0.000000000 0.000200344 0.000000173 95 94 -1733.630311403 0.000000000 0.000230171 0.000000159 96 95 -1733.630311403 0.000000000 0.000093800 0.000000225 97 96 -1733.630311403 0.000000000 0.000247421 0.000000142 98 97 -1733.630311403 0.000000000 0.000054066 0.000000231 99 98 -1733.630311403 0.000000000 0.000179342 0.000000101 100 99 -1733.630311403 0.000000000 0.000156303 0.000000086 101100 -1733.630311403 0.000000000 0.000064696 0.000000132 102101 -1733.630311403 0.000000000 0.000015687 0.000000067 103102 -1733.630311403 0.000000000 0.000071813 0.000000070 104103 -1733.630311403 0.000000000 0.000056515 0.000000080 105104 -1733.630311403 0.000000000 0.000015348 0.000000075 106105 -1733.630311403 0.000000000 0.000005452 0.000000071 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 336.6 SECONDS ( 3.2 SEC/ITER) OF THE ABOVE TIME, DFT PART= 223.9 SECONDS ( 2.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 9.5 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6303114027 AFTER 106 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7317196426 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000503181 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 346.06 , TOTAL = 3331.1 SECONDS ( 55.5 MIN) WALL CLOCK TIME: STEP = 332.90 , TOTAL = 3269.8 SECONDS ( 54.5 MIN) CPU UTILIZATION: STEP = 103.95%, TOTAL = 101.88% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.45 , TOTAL = 3334.6 SECONDS ( 55.6 MIN) WALL CLOCK TIME: STEP = 3.44 , TOTAL = 3273.2 SECONDS ( 54.6 MIN) CPU UTILIZATION: STEP = 100.37%, TOTAL = 101.87% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 12.33 , TOTAL = 3346.9 SECONDS ( 55.8 MIN) WALL CLOCK TIME: STEP = 12.17 , TOTAL = 3285.4 SECONDS ( 54.8 MIN) CPU UTILIZATION: STEP = 101.33%, TOTAL = 101.87% NSERCH= 10 ENERGY= -1733.6303114 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0022796 0.0011165 2 C 6.0 0.0000000 -0.0007486 -0.0022630 3 N 7.0 -0.0001492 -0.0012769 0.0006739 4 N 7.0 0.0001492 -0.0012769 0.0006739 5 H 1.0 -0.0004995 0.0003954 -0.0003137 6 H 1.0 0.0004995 0.0003954 -0.0003137 7 H 1.0 0.0001310 0.0001306 0.0001642 8 H 1.0 -0.0001310 0.0001306 0.0001642 9 NI 28.0 0.0000000 -0.0000293 0.0000979 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 90.0000000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.4343919 -0.0003486 5 SYM.CRD. -2.1701917 0.0005177 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.3473392 -0.0017458 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.4659648 0.0013130 11 SYM.CRD. 0.9156243 -0.0011593 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. 1.8504704 -0.0000711 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.1637574 -0.0015833 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.1116567 0.0000423 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0342779 -0.0002676 21 SYM.CRD. -0.4090066 0.0004450 MAXIMUM GRADIENT = 0.0017458 RMS GRADIENT = 0.0006651 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000270707 PREDICTED ENERGY CHANGE WAS -0.0000171181 RATIO= 1.581 GDIIS STEP HAS LENGTH = 0.090709 RADIUS OF STEP TAKEN= 0.09071 CURRENT TRUST RADIUS= 0.21213 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00032955 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00522855 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.11732761 CPU TIME: STEP = 0.00 , TOTAL = 3346.9 SECONDS ( 55.8 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3285.4 SECONDS ( 54.8 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 101.87% 1NSERCH= 11 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 -0.0003013186 0.0017075645 C 6.0 0.0000000000 1.2179845249 0.0016855017 N 7.0 1.1615915179 1.9571459098 -0.0208388553 H 1.0 2.0175193215 1.4417956632 0.0812979389 H 1.0 1.1848347560 2.9487468196 0.1355796618 NI 28.0 0.0000000000 -0.0001926605 6.0017075635 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 -0.0003013186 0.0017075645 C 6.0 0.0000000000 1.2179845249 0.0016855017 N 7.0 -1.1615915179 1.9571459098 -0.0208388553 N 7.0 1.1615915179 1.9571459098 -0.0208388553 H 1.0 -2.0175193215 1.4417956632 0.0812979389 H 1.0 2.0175193215 1.4417956632 0.0812979389 H 1.0 -1.1848347560 2.9487468196 0.1355796618 H 1.0 1.1848347560 2.9487468196 0.1355796618 NI 28.0 0.0000000000 -0.0001926605 6.0017075635 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.5707963 90.0000000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3022264 1.2182858 4 STRETCH 2 3 2.6021752 1.3770119 5 STRETCH 2 4 2.6021752 1.3770119 6 STRETCH 3 5 1.8978628 1.0043058 7 STRETCH 3 7 1.8975327 1.0041311 8 STRETCH 4 6 1.8978628 1.0043058 9 STRETCH 4 8 1.8975327 1.0041311 10 BEND 1 2 3 2.1374204 122.4651684 11 BEND 1 2 4 2.1374204 122.4651684 12 BEND 2 3 5 2.0284226 116.2200566 13 BEND 2 3 7 2.1496520 123.1659886 14 BEND 2 4 6 2.0284226 116.2200566 15 BEND 2 4 8 2.1496520 123.1659886 16 BEND 3 2 4 2.0077545 115.0358586 17 BEND 5 3 7 2.0614103 118.1101108 18 BEND 6 4 8 2.0614103 118.1101108 19 TORSION 1 2 3 5 0.1321232 7.5701023 20 TORSION 1 2 4 6 -0.1321232 -7.5701023 21 TORSION 3 2 1 9 -1.5901733 -91.1102201 22 TORSION 3 2 4 8 0.2238009 12.8228472 23 TORSION 4 2 1 9 1.5901733 91.1102201 24 TORSION 4 2 3 7 -0.2238009 -12.8228472 25 PLA.BEND 1 2 3 7 -0.1581070 -9.0588659 26 PLA.BEND 1 2 4 8 0.1581070 9.0588659 27 PLA.BEND 3 2 4 6 -0.0869890 -4.9840998 28 PLA.BEND 4 2 3 5 0.0869890 4.9840998 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2182858 * 2.2762695 * 2.2762695 * 2 C 1.2182858 * 0.0000000 1.3770119 * 1.3770119 * 3 N 2.2762695 * 1.3770119 * 0.0000000 2.3231830 * 4 N 2.2762695 * 1.3770119 * 2.3231830 * 0.0000000 5 H 2.4812018 * 2.0314561 * 1.0043058 * 3.2222296 6 H 2.4812018 * 2.0314561 * 3.2222296 1.0043058 * 7 H 3.1809810 2.1017372 * 1.0041311 * 2.5521472 * 8 H 3.1809810 2.1017372 * 2.5521472 * 1.0041311 * 9 NI 6.0000000 6.1224358 6.4382866 6.4382866 H H H H 1 O 2.4812018 * 2.4812018 * 3.1809810 3.1809810 2 C 2.0314561 * 2.0314561 * 2.1017372 * 2.1017372 * 3 N 1.0043058 * 3.2222296 1.0041311 * 2.5521472 * 4 N 3.2222296 1.0043058 * 2.5521472 * 1.0041311 * 5 H 0.0000000 4.0350386 1.7225597 * 3.5396214 6 H 4.0350386 0.0000000 3.5396214 1.7225597 * 7 H 1.7225597 * 3.5396214 0.0000000 2.3696695 * 8 H 3.5396214 1.7225597 * 2.3696695 * 0.0000000 9 NI 6.4187978 6.4187978 6.6716965 6.6716965 NI 1 O 6.0000000 2 C 6.1224358 3 N 6.4382866 4 N 6.4382866 5 H 6.4187978 6 H 6.4187978 7 H 6.6716965 8 H 6.6716965 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 3347.0 SECONDS ( 55.8 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 3285.4 SECONDS ( 54.8 MIN) CPU UTILIZATION: STEP = 98.24%, TOTAL = 101.87% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32688282 6541 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 8.20 , TOTAL = 3355.2 SECONDS ( 55.9 MIN) WALL CLOCK TIME: STEP = 8.19 , TOTAL = 3293.6 SECONDS ( 54.9 MIN) CPU UTILIZATION: STEP = 100.12%, TOTAL = 101.87% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.630071960 -1733.630071960 0.018148801 0.008616706 2 1 -1733.630348039 -0.000276079 0.005314871 0.000710498 3 2 -1733.630350766 -0.000002727 0.017405712 0.000267708 4 3 -1733.630351483 -0.000000717 0.048432221 0.000202044 5 4 -1733.630351597 -0.000000114 0.100266739 0.000117448 6 5 -1733.630351575 0.000000022 0.050651112 0.000232631 7 6 -1733.630351620 -0.000000046 0.016447571 0.000018999 8 7 -1733.630351622 -0.000000002 0.001594790 0.000012917 9 8 -1733.630351622 0.000000000 0.002014742 0.000010299 10 9 -1733.630351622 0.000000000 0.002856270 0.000004169 11 10 -1733.630351623 0.000000000 0.005417550 0.000003464 12 11 -1733.630351622 0.000000000 0.001616415 0.000002839 13 12 -1733.630351622 0.000000000 0.000060524 0.000002667 14 13 -1733.630351622 0.000000000 0.001929141 0.000002693 15 14 -1733.630351623 0.000000000 0.002618310 0.000002855 16 15 -1733.630351623 0.000000000 0.000355988 0.000003127 17 16 -1733.630351623 0.000000000 0.001742416 0.000002809 18 17 -1733.630351623 0.000000000 0.001258571 0.000002504 19 18 -1733.630351624 -0.000000001 0.001490708 0.000002606 20 19 -1733.630351625 -0.000000001 0.000411127 0.000002584 21 20 -1733.630351626 0.000000000 0.001189409 0.000002426 22 21 -1733.630351626 0.000000000 0.001791374 0.000002733 23 22 -1733.630351626 0.000000000 0.001556126 0.000002618 24 23 -1733.630351625 0.000000000 0.000633315 0.000002439 25 24 -1733.630351625 0.000000000 0.000387766 0.000002425 26 25 -1733.630351626 0.000000000 0.000212451 0.000002422 27 26 -1733.630351626 0.000000000 0.000553094 0.000002480 28 27 -1733.630351626 0.000000000 0.000524171 0.000002622 29 28 -1733.630351626 0.000000000 0.001490157 0.000002359 30 29 -1733.630351627 -0.000000001 0.002415719 0.000002292 31 30 -1733.630351629 -0.000000002 0.000564974 0.000002639 32 31 -1733.630351629 0.000000000 0.012456092 0.000002026 33 32 -1733.630351636 -0.000000007 0.004216463 0.000009850 34 33 -1733.630351635 0.000000001 0.002018422 0.000002696 35 34 -1733.630351635 0.000000000 0.001504415 0.000002409 36 35 -1733.630351636 -0.000000001 0.000410001 0.000002317 37 36 -1733.630351636 0.000000000 0.000358034 0.000001966 38 37 -1733.630351636 0.000000000 0.000441497 0.000001939 39 38 -1733.630351636 0.000000000 0.000217706 0.000001835 40 39 -1733.630351636 0.000000000 0.000379529 0.000001803 41 40 -1733.630351636 0.000000000 0.000943014 0.000001845 42 41 -1733.630351636 0.000000000 0.002420244 0.000002081 43 42 -1733.630351637 0.000000000 0.003693429 0.000002112 44 43 -1733.630351637 0.000000000 0.003348434 0.000001411 45 44 -1733.630351637 0.000000000 0.001816773 0.000000998 46 45 -1733.630351637 0.000000000 0.000587150 0.000000947 47 46 -1733.630351637 0.000000000 0.000252135 0.000000836 48 47 -1733.630351637 0.000000000 0.000259125 0.000000883 49 48 -1733.630351637 0.000000000 0.000483107 0.000000937 50 49 -1733.630351637 0.000000000 0.000305100 0.000000916 51 50 -1733.630351637 0.000000000 0.000337549 0.000000983 52 51 -1733.630351637 0.000000000 0.000520269 0.000001015 53 52 -1733.630351637 0.000000000 0.001326154 0.000001023 54 53 -1733.630351637 0.000000000 0.000353050 0.000001014 55 54 -1733.630351637 0.000000000 0.001142328 0.000000940 56 55 -1733.630351637 0.000000000 0.001019704 0.000000933 57 56 -1733.630351637 0.000000000 0.000190670 0.000000995 58 57 -1733.630351637 0.000000000 0.000661881 0.000000929 59 58 -1733.630351637 0.000000000 0.000138681 0.000000901 60 59 -1733.630351637 0.000000000 0.000406811 0.000000716 61 60 -1733.630351637 0.000000000 0.000563186 0.000000702 62 61 -1733.630351637 0.000000000 0.000200151 0.000000709 63 62 -1733.630351637 0.000000000 0.001238808 0.000000616 64 63 -1733.630351638 0.000000000 0.000954500 0.000000859 65 64 -1733.630351638 0.000000000 0.000498097 0.000000623 66 65 -1733.630351638 0.000000000 0.000252107 0.000000620 67 66 -1733.630351638 0.000000000 0.000712388 0.000000703 68 67 -1733.630351638 0.000000000 0.000178799 0.000000610 69 68 -1733.630351638 0.000000000 0.000874236 0.000000593 70 69 -1733.630351638 0.000000000 0.000845675 0.000000670 71 70 -1733.630351638 0.000000000 0.000187447 0.000000530 72 71 -1733.630351638 0.000000000 0.000157349 0.000000532 73 72 -1733.630351638 0.000000000 0.000189340 0.000000556 74 73 -1733.630351638 0.000000000 0.000244506 0.000000590 75 74 -1733.630351638 0.000000000 0.000381893 0.000000536 76 75 -1733.630351638 0.000000000 0.000489436 0.000000424 77 76 -1733.630351638 0.000000000 0.000233395 0.000000477 78 77 -1733.630351638 0.000000000 0.000183012 0.000000507 79 78 -1733.630351638 0.000000000 0.000382045 0.000000477 80 79 -1733.630351638 0.000000000 0.000422477 0.000000433 81 80 -1733.630351638 0.000000000 0.000109308 0.000000333 82 81 -1733.630351638 0.000000000 0.000221518 0.000000292 83 82 -1733.630351638 0.000000000 0.000119152 0.000000290 84 83 -1733.630351638 0.000000000 0.000059827 0.000000255 85 84 -1733.630351638 0.000000000 0.000109266 0.000000252 86 85 -1733.630351638 0.000000000 0.000090374 0.000000255 87 86 -1733.630351638 0.000000000 0.000256132 0.000000269 88 87 -1733.630351638 0.000000000 0.000184880 0.000000261 89 88 -1733.630351638 0.000000000 0.000124430 0.000000250 90 89 -1733.630351638 0.000000000 0.000026941 0.000000260 91 90 -1733.630351638 0.000000000 0.000136257 0.000000251 92 91 -1733.630351638 0.000000000 0.000079517 0.000000254 93 92 -1733.630351638 0.000000000 0.000209374 0.000000244 94 93 -1733.630351638 0.000000000 0.000171307 0.000000258 95 94 -1733.630351638 0.000000000 0.000288212 0.000000239 96 95 -1733.630351638 0.000000000 0.000710047 0.000000253 97 96 -1733.630351638 0.000000000 0.000364944 0.000000662 98 97 -1733.630351638 0.000000000 0.000315944 0.000000185 99 98 -1733.630351638 0.000000000 0.000043254 0.000000202 100 99 -1733.630351638 0.000000000 0.000324273 0.000000184 101100 -1733.630351638 0.000000000 0.000238768 0.000000244 102101 -1733.630351638 0.000000000 0.000058477 0.000000190 103102 -1733.630351638 0.000000000 0.000305342 0.000000171 104103 -1733.630351638 0.000000000 0.000042882 0.000000363 105104 -1733.630351638 0.000000000 0.000191721 0.000000203 106105 -1733.630351638 0.000000000 0.000123693 0.000000263 107106 -1733.630351638 0.000000000 0.000171403 0.000000269 108107 -1733.630351638 0.000000000 0.000111876 0.000000278 109108 -1733.630351638 0.000000000 0.000027276 0.000000316 110109 -1733.630351638 0.000000000 0.000170701 0.000000213 111110 -1733.630351638 0.000000000 0.000143720 0.000000236 112111 -1733.630351638 0.000000000 0.000401335 0.000000213 113112 -1733.630351638 0.000000000 0.000144020 0.000000297 114113 -1733.630351638 0.000000000 0.000136241 0.000000276 115114 -1733.630351638 0.000000000 0.000163962 0.000000275 116115 -1733.630351638 0.000000000 0.000434471 0.000000269 117116 -1733.630351638 0.000000000 0.000367994 0.000000245 118117 -1733.630351638 0.000000000 0.000049066 0.000000134 119118 -1733.630351638 0.000000000 0.000084280 0.000000161 120119 -1733.630351638 0.000000000 0.000096073 0.000000168 121120 -1733.630351638 0.000000000 0.000064251 0.000000212 122121 -1733.630351638 0.000000000 0.000105824 0.000000203 123122 -1733.630351638 0.000000000 0.000095430 0.000000175 124123 -1733.630351638 0.000000000 0.000105626 0.000000234 125124 -1733.630351638 0.000000000 0.000230856 0.000000191 126125 -1733.630351638 0.000000000 0.000105587 0.000000237 127126 -1733.630351638 0.000000000 0.000082498 0.000000168 128127 -1733.630351638 0.000000000 0.000168660 0.000000169 129128 -1733.630351638 0.000000000 0.000162248 0.000000192 130129 -1733.630351638 0.000000000 0.000073831 0.000000137 131130 -1733.630351638 0.000000000 0.000037548 0.000000068 132131 -1733.630351638 0.000000000 0.000014779 0.000000049 133132 -1733.630351638 0.000000000 0.000065742 0.000000047 134133 -1733.630351638 0.000000000 0.000011618 0.000000050 135134 -1733.630351638 0.000000000 0.000033831 0.000000050 136135 -1733.630351638 0.000000000 0.000058273 0.000000051 137136 -1733.630351638 0.000000000 0.000033240 0.000000049 138137 -1733.630351638 0.000000000 0.000057502 0.000000055 139138 -1733.630351638 0.000000000 0.000020588 0.000000064 140139 -1733.630351638 0.000000000 0.000032471 0.000000052 141140 -1733.630351638 0.000000000 0.000017725 0.000000048 142141 -1733.630351638 0.000000000 0.000025290 0.000000050 143142 -1733.630351638 0.000000000 0.000036249 0.000000049 144143 -1733.630351638 0.000000000 0.000016640 0.000000048 145144 -1733.630351638 0.000000000 0.000011541 0.000000044 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 458.8 SECONDS ( 3.2 SEC/ITER) OF THE ABOVE TIME, DFT PART= 305.4 SECONDS ( 2.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 12.7 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6303516382 AFTER 145 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7296418814 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000489503 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 471.58 , TOTAL = 3826.7 SECONDS ( 63.8 MIN) WALL CLOCK TIME: STEP = 456.61 , TOTAL = 3750.2 SECONDS ( 62.5 MIN) CPU UTILIZATION: STEP = 103.28%, TOTAL = 102.04% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.45 , TOTAL = 3830.2 SECONDS ( 63.8 MIN) WALL CLOCK TIME: STEP = 3.44 , TOTAL = 3753.7 SECONDS ( 62.6 MIN) CPU UTILIZATION: STEP = 100.29%, TOTAL = 102.04% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 12.36 , TOTAL = 3842.5 SECONDS ( 64.0 MIN) WALL CLOCK TIME: STEP = 12.16 , TOTAL = 3765.8 SECONDS ( 62.8 MIN) CPU UTILIZATION: STEP = 101.64%, TOTAL = 102.04% NSERCH= 11 ENERGY= -1733.6303516 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 -0.0004197 0.0006494 2 C 6.0 0.0000000 -0.0002638 -0.0011244 3 N 7.0 -0.0001825 0.0004171 0.0003444 4 N 7.0 0.0001825 0.0004171 0.0003444 5 H 1.0 -0.0001355 -0.0002287 -0.0002497 6 H 1.0 0.0001355 -0.0002287 -0.0002497 7 H 1.0 -0.0000255 0.0001692 0.0000918 8 H 1.0 0.0000255 0.0001692 0.0000918 9 NI 28.0 0.0000000 -0.0000317 0.0001019 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 90.0000000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.4373740 -0.0002192 5 SYM.CRD. -2.1636661 -0.0003509 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.3527524 -0.0003403 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.4779242 0.0000350 11 SYM.CRD. 0.9191732 0.0007570 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. 1.8532020 0.0004604 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.1687801 0.0002134 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.1110240 0.0000968 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0326996 0.0002385 21 SYM.CRD. -0.4540858 0.0002783 MAXIMUM GRADIENT = 0.0007570 RMS GRADIENT = 0.0002452 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000402355 PREDICTED ENERGY CHANGE WAS -0.0000423071 RATIO= 0.951 GDIIS STEP HAS LENGTH = 0.121950 RADIUS OF STEP TAKEN= 0.12195 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00068937 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000026 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00919824 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.15224467 CPU TIME: STEP = 0.00 , TOTAL = 3842.5 SECONDS ( 64.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3765.8 SECONDS ( 62.8 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.04% 1NSERCH= 12 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0003660578 0.0025876186 C 6.0 0.0000000000 1.2185741299 0.0027542492 N 7.0 1.1620107960 1.9577147938 -0.0277042364 H 1.0 2.0119400350 1.4389904805 0.1044339047 H 1.0 1.1826340118 2.9423717723 0.1691938573 NI 28.0 0.0000000000 -0.0004546424 6.0025875625 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0003660578 0.0025876186 C 6.0 0.0000000000 1.2185741299 0.0027542492 N 7.0 -1.1620107960 1.9577147938 -0.0277042364 N 7.0 1.1620107960 1.9577147938 -0.0277042364 H 1.0 -2.0119400350 1.4389904805 0.1044339047 H 1.0 2.0119400350 1.4389904805 0.1044339047 H 1.0 -1.1826340118 2.9423717723 0.1691938573 H 1.0 1.1826340118 2.9423717723 0.1691938573 NI 28.0 0.0000000000 -0.0004546424 6.0025875625 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.5707963 90.0000000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3020795 1.2182081 4 STRETCH 2 3 2.6031109 1.3775071 5 STRETCH 2 4 2.6031109 1.3775071 6 STRETCH 3 5 1.8981309 1.0044477 7 STRETCH 3 7 1.8979695 1.0043623 8 STRETCH 4 6 1.8981309 1.0044477 9 STRETCH 4 8 1.8979695 1.0043623 10 BEND 1 2 3 2.1371700 122.4508185 11 BEND 1 2 4 2.1371700 122.4508185 12 BEND 2 3 5 2.0194796 115.7076583 13 BEND 2 3 7 2.1400904 122.6181477 14 BEND 2 4 6 2.0194796 115.7076583 15 BEND 2 4 8 2.1400904 122.6181477 16 BEND 3 2 4 2.0077587 115.0361012 17 BEND 5 3 7 2.0523203 117.5892894 18 BEND 6 4 8 2.0523203 117.5892894 19 TORSION 1 2 3 5 0.1715623 9.8297958 20 TORSION 1 2 4 6 -0.1715623 -9.8297958 21 TORSION 3 2 1 9 -1.5970892 -91.5064678 22 TORSION 3 2 4 8 0.2842926 16.2887638 23 TORSION 4 2 1 9 1.5970892 91.5064678 24 TORSION 4 2 3 7 -0.2842926 -16.2887638 25 PLA.BEND 1 2 3 7 -0.1980391 -11.3468032 26 PLA.BEND 1 2 4 8 0.1980391 11.3468032 27 PLA.BEND 3 2 4 6 -0.1110207 -6.3610155 28 PLA.BEND 4 2 3 5 0.1110207 6.3610155 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2182081 * 2.2764887 * 2.2764887 * 2 C 1.2182081 * 0.0000000 1.3775071 * 1.3775071 * 3 N 2.2764887 * 1.3775071 * 0.0000000 2.3240216 * 4 N 2.2764887 * 1.3775071 * 2.3240216 * 0.0000000 5 H 2.4754627 * 2.0265302 * 1.0044477 * 3.2187729 6 H 2.4754627 * 2.0265302 * 3.2187729 1.0044477 * 7 H 3.1751816 2.0970941 * 1.0043623 * 2.5506230 * 8 H 3.1751816 2.0970941 * 2.5506230 * 1.0043623 * 9 NI 6.0000000 6.1224203 6.4458604 6.4458604 H H H H 1 O 2.4754627 * 2.4754627 * 3.1751816 3.1751816 2 C 2.0265302 * 2.0265302 * 2.0970941 * 2.0970941 * 3 N 1.0044477 * 3.2187729 1.0043623 * 2.5506230 * 4 N 3.2187729 1.0044477 * 2.5506230 * 1.0043623 * 5 H 0.0000000 4.0238801 1.7181669 * 3.5312395 6 H 4.0238801 0.0000000 3.5312395 1.7181669 * 7 H 1.7181669 * 3.5312395 0.0000000 2.3652680 * 8 H 3.5312395 1.7181669 * 2.3652680 * 0.0000000 9 NI 6.3959457 6.3959457 6.6398293 6.6398293 NI 1 O 6.0000000 2 C 6.1224203 3 N 6.4458604 4 N 6.4458604 5 H 6.3959457 6 H 6.3959457 7 H 6.6398293 8 H 6.6398293 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 3842.6 SECONDS ( 64.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 3765.9 SECONDS ( 62.8 MIN) CPU UTILIZATION: STEP = 97.47%, TOTAL = 102.04% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32842031 6572 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.95 , TOTAL = 3850.5 SECONDS ( 64.2 MIN) WALL CLOCK TIME: STEP = 8.29 , TOTAL = 3774.2 SECONDS ( 62.9 MIN) CPU UTILIZATION: STEP = 95.94%, TOTAL = 102.02% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.629817511 -1733.629817511 0.025209604 0.011582008 2 1 -1733.630350608 -0.000533096 0.011968078 0.001086511 3 2 -1733.630355362 -0.000004754 0.053475855 0.000366047 4 3 -1733.630356532 -0.000001170 0.153951237 0.000158192 5 4 -1733.630356598 -0.000000066 0.146999748 0.000368989 6 5 -1733.630356695 -0.000000097 0.030474070 0.000184980 7 6 -1733.630356740 -0.000000045 0.009290140 0.000026149 8 7 -1733.630356744 -0.000000004 0.002300309 0.000003893 9 8 -1733.630356745 -0.000000001 0.003137612 0.000005295 10 9 -1733.630356745 -0.000000001 0.002764904 0.000003948 11 10 -1733.630356746 0.000000000 0.006831031 0.000003924 12 11 -1733.630356746 0.000000000 0.001889173 0.000003702 13 12 -1733.630356745 0.000000000 0.002482596 0.000003667 14 13 -1733.630356745 0.000000000 0.002022938 0.000003667 15 14 -1733.630356746 0.000000000 0.000861928 0.000003690 16 15 -1733.630356746 0.000000000 0.000270681 0.000003696 17 16 -1733.630356746 0.000000000 0.001588705 0.000003813 18 17 -1733.630356746 0.000000000 0.002418381 0.000003651 19 18 -1733.630356748 -0.000000001 0.003297291 0.000003762 20 19 -1733.630356752 -0.000000004 0.001702258 0.000003961 21 20 -1733.630356752 0.000000001 0.005239278 0.000003292 22 21 -1733.630356758 -0.000000006 0.001452913 0.000004735 23 22 -1733.630356759 -0.000000001 0.003781499 0.000004072 24 23 -1733.630356758 0.000000001 0.003327497 0.000004187 25 24 -1733.630356757 0.000000000 0.000807256 0.000003415 26 25 -1733.630356756 0.000000001 0.000337886 0.000003563 27 26 -1733.630356757 0.000000000 0.002127908 0.000003276 28 27 -1733.630356757 0.000000000 0.002834713 0.000003081 29 28 -1733.630356756 0.000000001 0.000466973 0.000003206 30 29 -1733.630356756 0.000000001 0.001078863 0.000003220 31 30 -1733.630356757 -0.000000001 0.003443031 0.000003095 32 31 -1733.630356757 0.000000000 0.001941888 0.000003026 33 32 -1733.630356759 -0.000000002 0.006243375 0.000003228 34 33 -1733.630356765 -0.000000006 0.001876347 0.000004874 35 34 -1733.630356764 0.000000001 0.005897008 0.000003686 36 35 -1733.630356767 -0.000000003 0.002059906 0.000003242 37 36 -1733.630356765 0.000000002 0.001665238 0.000003779 38 37 -1733.630356766 -0.000000001 0.000380920 0.000003211 39 38 -1733.630356766 0.000000000 0.001085644 0.000003188 40 39 -1733.630356766 0.000000000 0.002762800 0.000003288 41 40 -1733.630356766 0.000000000 0.001552805 0.000003150 42 41 -1733.630356765 0.000000001 0.001039864 0.000003469 43 42 -1733.630356765 0.000000001 0.004009154 0.000003007 44 43 -1733.630356766 -0.000000001 0.007863646 0.000003787 45 44 -1733.630356771 -0.000000006 0.009948593 0.000008681 46 45 -1733.630356769 0.000000003 0.006053185 0.000005451 47 46 -1733.630356772 -0.000000004 0.005761728 0.000005341 48 47 -1733.630356775 -0.000000003 0.004249332 0.000005367 49 48 -1733.630356776 -0.000000001 0.005197699 0.000003466 50 49 -1733.630356777 -0.000000001 0.001007623 0.000005421 51 50 -1733.630356777 0.000000000 0.001402343 0.000001735 52 51 -1733.630356777 0.000000000 0.002221014 0.000001716 53 52 -1733.630356777 0.000000000 0.001099560 0.000001630 54 53 -1733.630356777 0.000000000 0.000802390 0.000002012 55 54 -1733.630356777 0.000000000 0.000698699 0.000003153 56 55 -1733.630356777 0.000000000 0.000398890 0.000003450 57 56 -1733.630356777 0.000000000 0.000429754 0.000003206 58 57 -1733.630356777 0.000000000 0.000633199 0.000003106 59 58 -1733.630356777 0.000000000 0.000712504 0.000003214 60 59 -1733.630356777 0.000000000 0.003134370 0.000003276 61 60 -1733.630356777 0.000000000 0.002307359 0.000002168 62 61 -1733.630356777 0.000000000 0.001040826 0.000000748 63 62 -1733.630356777 0.000000000 0.000531669 0.000000430 64 63 -1733.630356777 0.000000000 0.000190242 0.000000542 65 64 -1733.630356777 0.000000000 0.000118986 0.000000462 66 65 -1733.630356777 0.000000000 0.000629321 0.000000420 67 66 -1733.630356777 0.000000000 0.000416258 0.000000369 68 67 -1733.630356777 0.000000000 0.000366701 0.000000442 69 68 -1733.630356777 0.000000000 0.000466555 0.000000399 70 69 -1733.630356777 0.000000000 0.000138343 0.000000475 71 70 -1733.630356777 0.000000000 0.000040098 0.000000340 72 71 -1733.630356777 0.000000000 0.000102737 0.000000366 73 72 -1733.630356777 0.000000000 0.000072018 0.000000374 74 73 -1733.630356777 0.000000000 0.000105145 0.000000361 75 74 -1733.630356777 0.000000000 0.000165164 0.000000404 76 75 -1733.630356777 0.000000000 0.000536997 0.000000483 77 76 -1733.630356777 0.000000000 0.000127447 0.000000630 78 77 -1733.630356777 0.000000000 0.000130013 0.000000474 79 78 -1733.630356777 0.000000000 0.000233327 0.000000456 80 79 -1733.630356777 0.000000000 0.000240002 0.000000419 81 80 -1733.630356777 0.000000000 0.000197059 0.000000339 82 81 -1733.630356777 0.000000000 0.000223736 0.000000307 83 82 -1733.630356777 0.000000000 0.000241249 0.000000304 84 83 -1733.630356777 0.000000000 0.000173984 0.000000408 85 84 -1733.630356777 0.000000000 0.000168824 0.000000423 86 85 -1733.630356777 0.000000000 0.000628454 0.000000451 87 86 -1733.630356777 0.000000000 0.000225202 0.000000724 88 87 -1733.630356777 0.000000000 0.000847450 0.000000566 89 88 -1733.630356777 0.000000000 0.000473541 0.000001075 90 89 -1733.630356777 0.000000000 0.000211706 0.000000784 91 90 -1733.630356777 0.000000000 0.000067035 0.000000577 92 91 -1733.630356777 0.000000000 0.000149244 0.000000449 93 92 -1733.630356777 0.000000000 0.000177195 0.000000450 94 93 -1733.630356777 0.000000000 0.000247579 0.000000485 95 94 -1733.630356777 0.000000000 0.000867245 0.000000362 96 95 -1733.630356777 0.000000000 0.000771721 0.000000740 97 96 -1733.630356777 0.000000000 0.000522983 0.000000506 98 97 -1733.630356777 0.000000000 0.000254578 0.000000466 99 98 -1733.630356777 0.000000000 0.000067383 0.000000271 100 99 -1733.630356777 0.000000000 0.000427782 0.000000204 101100 -1733.630356777 0.000000000 0.000221656 0.000000248 102101 -1733.630356777 0.000000000 0.000256119 0.000000332 103102 -1733.630356777 0.000000000 0.000178064 0.000000264 104103 -1733.630356777 0.000000000 0.000100787 0.000000196 105104 -1733.630356777 0.000000000 0.000038518 0.000000119 106105 -1733.630356777 0.000000000 0.000037282 0.000000066 107106 -1733.630356777 0.000000000 0.000004230 0.000000079 108107 -1733.630356777 0.000000000 0.000011869 0.000000064 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 345.9 SECONDS ( 3.2 SEC/ITER) OF THE ABOVE TIME, DFT PART= 229.8 SECONDS ( 2.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 9.4 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6303567771 AFTER 108 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7297468245 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000485651 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 355.33 , TOTAL = 4205.9 SECONDS ( 70.1 MIN) WALL CLOCK TIME: STEP = 340.80 , TOTAL = 4115.0 SECONDS ( 68.6 MIN) CPU UTILIZATION: STEP = 104.26%, TOTAL = 102.21% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.39 , TOTAL = 4209.3 SECONDS ( 70.2 MIN) WALL CLOCK TIME: STEP = 3.44 , TOTAL = 4118.4 SECONDS ( 68.6 MIN) CPU UTILIZATION: STEP = 98.49%, TOTAL = 102.21% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 12.44 , TOTAL = 4221.7 SECONDS ( 70.4 MIN) WALL CLOCK TIME: STEP = 12.19 , TOTAL = 4130.6 SECONDS ( 68.8 MIN) CPU UTILIZATION: STEP = 102.02%, TOTAL = 102.21% NSERCH= 12 ENERGY= -1733.6303568 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 -0.0005016 0.0005156 2 C 6.0 0.0000000 0.0003900 -0.0005668 3 N 7.0 0.0001158 0.0002946 -0.0000580 4 N 7.0 -0.0001158 0.0002946 -0.0000580 5 H 1.0 0.0001723 -0.0001195 -0.0001485 6 H 1.0 -0.0001723 -0.0001195 -0.0001485 7 H 1.0 -0.0000517 -0.0001009 0.0001784 8 H 1.0 0.0000517 -0.0001009 0.0001784 9 NI 28.0 0.0000000 -0.0000366 0.0001074 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 90.0000000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.4386198 0.0000011 5 SYM.CRD. -2.1536708 0.0003686 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.3686828 0.0001251 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.4912710 -0.0000336 11 SYM.CRD. 0.9226471 0.0006363 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. 1.8541375 -0.0000190 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.1734911 0.0004904 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.1108852 -0.0000112 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0253209 -0.0000463 21 SYM.CRD. -0.5135970 -0.0000543 MAXIMUM GRADIENT = 0.0006363 RMS GRADIENT = 0.0001956 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000051389 PREDICTED ENERGY CHANGE WAS -0.0000106428 RATIO= 0.483 GDIIS STEP HAS LENGTH = 0.042719 RADIUS OF STEP TAKEN= 0.04272 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00009831 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00348852 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.16294993 CPU TIME: STEP = 0.00 , TOTAL = 4221.7 SECONDS ( 70.4 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4130.6 SECONDS ( 68.8 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.21% 1NSERCH= 13 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0002321553 0.0025052604 C 6.0 0.0000000000 1.2184293337 0.0026490988 N 7.0 1.1616577699 1.9575887303 -0.0258823739 H 1.0 2.0139209940 1.4406236621 0.0965251142 H 1.0 1.1830965705 2.9450370768 0.1554353932 NI 28.0 0.0000000000 -0.0004762937 6.0025052186 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0002321553 0.0025052604 C 6.0 0.0000000000 1.2184293337 0.0026490988 N 7.0 -1.1616577699 1.9575887303 -0.0258823739 N 7.0 1.1616577699 1.9575887303 -0.0258823739 H 1.0 -2.0139209940 1.4406236621 0.0965251142 H 1.0 2.0139209940 1.4406236621 0.0965251142 H 1.0 -1.1830965705 2.9450370768 0.1554353932 H 1.0 1.1830965705 2.9450370768 0.1554353932 NI 28.0 0.0000000000 -0.0004762937 6.0025052186 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.5707963 90.0000000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3020589 1.2181972 4 STRETCH 2 3 2.6024892 1.3771781 5 STRETCH 2 4 2.6024892 1.3771781 6 STRETCH 3 5 1.8978241 1.0042854 7 STRETCH 3 7 1.8976368 1.0041862 8 STRETCH 4 6 1.8978241 1.0042854 9 STRETCH 4 8 1.8976368 1.0041862 10 BEND 1 2 3 2.1373387 122.4604855 11 BEND 1 2 4 2.1373387 122.4604855 12 BEND 2 3 5 2.0230733 115.9135596 13 BEND 2 3 7 2.1436612 122.8227394 14 BEND 2 4 6 2.0230733 115.9135596 15 BEND 2 4 8 2.1436612 122.8227394 16 BEND 3 2 4 2.0075546 115.0244053 17 BEND 5 3 7 2.0556214 117.7784288 18 BEND 6 4 8 2.0556214 117.7784288 19 TORSION 1 2 3 5 0.1594482 9.1357108 20 TORSION 1 2 4 6 -0.1594482 -9.1357108 21 TORSION 3 2 1 9 -1.5954275 -91.4112606 22 TORSION 3 2 4 8 0.2628551 15.0604868 23 TORSION 4 2 1 9 1.5954275 91.4112606 24 TORSION 4 2 3 7 -0.2628551 -15.0604868 25 PLA.BEND 1 2 3 7 -0.1826652 -10.4659431 26 PLA.BEND 1 2 4 8 0.1826652 10.4659431 27 PLA.BEND 3 2 4 6 -0.1028773 -5.8944351 28 PLA.BEND 4 2 3 5 0.1028773 5.8944351 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2181972 * 2.2762907 * 2.2762907 * 2 C 1.2181972 * 0.0000000 1.3771781 * 1.3771781 * 3 N 2.2762907 * 1.3771781 * 0.0000000 2.3233155 * 4 N 2.2762907 * 1.3771781 * 2.3233155 * 0.0000000 5 H 2.4777904 * 2.0283148 * 1.0042854 * 3.2197107 6 H 2.4777904 * 2.0283148 * 3.2197107 1.0042854 * 7 H 3.1772600 2.0986270 * 1.0041862 * 2.5506476 * 8 H 3.1772600 2.0986270 * 2.5506476 * 1.0041862 * 9 NI 6.0000000 6.1224182 6.4439836 6.4439836 H H H H 1 O 2.4777904 * 2.4777904 * 3.1772600 3.1772600 2 C 2.0283148 * 2.0283148 * 2.0986270 * 2.0986270 * 3 N 1.0042854 * 3.2197107 1.0041862 * 2.5506476 * 4 N 3.2197107 1.0042854 * 2.5506476 * 1.0041862 * 5 H 0.0000000 4.0278420 1.7195928 * 3.5337871 6 H 4.0278420 0.0000000 3.5337871 1.7195928 * 7 H 1.7195928 * 3.5337871 0.0000000 2.3661931 * 8 H 3.5337871 1.7195928 * 2.3661931 * 0.0000000 9 NI 6.4041586 6.4041586 6.6531190 6.6531190 NI 1 O 6.0000000 2 C 6.1224182 3 N 6.4439836 4 N 6.4439836 5 H 6.4041586 6 H 6.4041586 7 H 6.6531190 8 H 6.6531190 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 4221.7 SECONDS ( 70.4 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 4130.6 SECONDS ( 68.8 MIN) CPU UTILIZATION: STEP = 98.18%, TOTAL = 102.21% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32806819 6564 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.95 , TOTAL = 4229.7 SECONDS ( 70.5 MIN) WALL CLOCK TIME: STEP = 8.24 , TOTAL = 4138.9 SECONDS ( 69.0 MIN) CPU UTILIZATION: STEP = 96.47%, TOTAL = 102.19% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.630290749 -1733.630290749 0.006710221 0.003943425 2 1 -1733.630360834 -0.000070085 0.003899903 0.000373063 3 2 -1733.630361454 -0.000000620 0.016027768 0.000141296 4 3 -1733.630361616 -0.000000161 0.044940349 0.000079703 5 4 -1733.630361636 -0.000000020 0.055407606 0.000107117 6 5 -1733.630361640 -0.000000004 0.018488830 0.000095191 7 6 -1733.630361649 -0.000000009 0.006082296 0.000008441 8 7 -1733.630361650 0.000000000 0.002782350 0.000003723 9 8 -1733.630361650 0.000000000 0.003533539 0.000003450 10 9 -1733.630361650 0.000000000 0.005369568 0.000002482 11 10 -1733.630361650 0.000000000 0.003229637 0.000001828 12 11 -1733.630361650 0.000000000 0.001625636 0.000001752 13 12 -1733.630361650 0.000000000 0.000626446 0.000001794 14 13 -1733.630361650 0.000000000 0.000701515 0.000001843 15 14 -1733.630361650 0.000000000 0.000298260 0.000001634 16 15 -1733.630361650 0.000000000 0.000435734 0.000001310 17 16 -1733.630361650 0.000000000 0.000063841 0.000001306 18 17 -1733.630361650 0.000000000 0.000017881 0.000001309 19 18 -1733.630361650 0.000000000 0.000074411 0.000001311 20 19 -1733.630361650 0.000000000 0.000455760 0.000001306 21 20 -1733.630361650 0.000000000 0.000932186 0.000001291 22 21 -1733.630361650 0.000000000 0.000640466 0.000001315 23 22 -1733.630361650 0.000000000 0.000699345 0.000001330 24 23 -1733.630361650 0.000000000 0.000416245 0.000001315 25 24 -1733.630361650 0.000000000 0.000337137 0.000001292 26 25 -1733.630361650 0.000000000 0.001080724 0.000001255 27 26 -1733.630361651 0.000000000 0.001519307 0.000001265 28 27 -1733.630361651 0.000000000 0.000883287 0.000001345 29 28 -1733.630361651 0.000000000 0.000249969 0.000001320 30 29 -1733.630361651 0.000000000 0.000448699 0.000001272 31 30 -1733.630361652 0.000000000 0.000722155 0.000001433 32 31 -1733.630361652 0.000000000 0.001124699 0.000001395 33 32 -1733.630361652 0.000000000 0.000489835 0.000001400 34 33 -1733.630361652 0.000000000 0.000795372 0.000001381 35 34 -1733.630361652 0.000000000 0.000438803 0.000001351 36 35 -1733.630361652 0.000000000 0.000819030 0.000001378 37 36 -1733.630361652 0.000000000 0.000308480 0.000001233 38 37 -1733.630361652 0.000000000 0.000671480 0.000001271 39 38 -1733.630361652 0.000000000 0.000171616 0.000001523 40 39 -1733.630361652 0.000000000 0.000131356 0.000001446 41 40 -1733.630361652 0.000000000 0.000509848 0.000001453 42 41 -1733.630361652 0.000000000 0.001127827 0.000001527 43 42 -1733.630361653 0.000000000 0.000876896 0.000001761 44 43 -1733.630361652 0.000000000 0.001336783 0.000001863 45 44 -1733.630361652 0.000000000 0.000629980 0.000001381 46 45 -1733.630361652 0.000000000 0.000287150 0.000001676 47 46 -1733.630361652 0.000000000 0.004990861 0.000001520 48 47 -1733.630361653 -0.000000001 0.002461930 0.000004724 49 48 -1733.630361654 0.000000000 0.001238760 0.000001989 50 49 -1733.630361654 0.000000000 0.000200965 0.000001041 51 50 -1733.630361654 0.000000000 0.000425345 0.000000612 52 51 -1733.630361654 0.000000000 0.000660188 0.000000724 53 52 -1733.630361654 0.000000000 0.000410904 0.000000611 54 53 -1733.630361654 0.000000000 0.000556905 0.000000647 55 54 -1733.630361654 0.000000000 0.000458343 0.000000734 56 55 -1733.630361654 0.000000000 0.000345295 0.000000695 57 56 -1733.630361654 0.000000000 0.000120989 0.000000634 58 57 -1733.630361654 0.000000000 0.000791061 0.000000525 59 58 -1733.630361654 0.000000000 0.000502889 0.000000460 60 59 -1733.630361654 0.000000000 0.000227990 0.000000420 61 60 -1733.630361654 0.000000000 0.000140794 0.000000364 62 61 -1733.630361654 0.000000000 0.000182796 0.000000493 63 62 -1733.630361654 0.000000000 0.000186496 0.000000474 64 63 -1733.630361654 0.000000000 0.000582272 0.000000424 65 64 -1733.630361654 0.000000000 0.000186734 0.000000472 66 65 -1733.630361654 0.000000000 0.000190233 0.000000394 67 66 -1733.630361654 0.000000000 0.000192469 0.000000390 68 67 -1733.630361654 0.000000000 0.000340368 0.000000408 69 68 -1733.630361654 0.000000000 0.000301067 0.000000439 70 69 -1733.630361654 0.000000000 0.000394671 0.000000461 71 70 -1733.630361654 0.000000000 0.000766987 0.000000435 72 71 -1733.630361654 0.000000000 0.000475071 0.000000566 73 72 -1733.630361654 0.000000000 0.000233731 0.000000359 74 73 -1733.630361654 0.000000000 0.000346363 0.000000356 75 74 -1733.630361654 0.000000000 0.000109992 0.000000388 76 75 -1733.630361654 0.000000000 0.000024846 0.000000346 77 76 -1733.630361654 0.000000000 0.000071953 0.000000336 78 77 -1733.630361654 0.000000000 0.000428753 0.000000342 79 78 -1733.630361654 0.000000000 0.000064675 0.000000548 80 79 -1733.630361654 0.000000000 0.000060309 0.000000404 81 80 -1733.630361654 0.000000000 0.000318069 0.000000402 82 81 -1733.630361654 0.000000000 0.000409979 0.000000452 83 82 -1733.630361654 0.000000000 0.000284593 0.000000363 84 83 -1733.630361654 0.000000000 0.000374166 0.000000334 85 84 -1733.630361654 0.000000000 0.000492107 0.000000298 86 85 -1733.630361654 0.000000000 0.000237193 0.000000217 87 86 -1733.630361654 0.000000000 0.000118673 0.000000206 88 87 -1733.630361654 0.000000000 0.000095629 0.000000235 89 88 -1733.630361654 0.000000000 0.000023796 0.000000238 90 89 -1733.630361654 0.000000000 0.000232819 0.000000238 91 90 -1733.630361654 0.000000000 0.000115938 0.000000250 92 91 -1733.630361654 0.000000000 0.000081946 0.000000230 93 92 -1733.630361654 0.000000000 0.000074470 0.000000231 94 93 -1733.630361654 0.000000000 0.000095473 0.000000200 95 94 -1733.630361654 0.000000000 0.000125870 0.000000215 96 95 -1733.630361654 0.000000000 0.000060907 0.000000218 97 96 -1733.630361654 0.000000000 0.000068437 0.000000226 98 97 -1733.630361654 0.000000000 0.000174931 0.000000235 99 98 -1733.630361654 0.000000000 0.000083953 0.000000285 100 99 -1733.630361654 0.000000000 0.000562916 0.000000268 101100 -1733.630361654 0.000000000 0.000412464 0.000000436 102101 -1733.630361654 0.000000000 0.000197586 0.000000340 103102 -1733.630361654 0.000000000 0.000218750 0.000000196 104103 -1733.630361654 0.000000000 0.000034541 0.000000154 105104 -1733.630361654 0.000000000 0.000118219 0.000000171 106105 -1733.630361654 0.000000000 0.000100276 0.000000159 107106 -1733.630361654 0.000000000 0.000297361 0.000000125 108107 -1733.630361654 0.000000000 0.000263857 0.000000164 109108 -1733.630361654 0.000000000 0.000050907 0.000000096 110109 -1733.630361654 0.000000000 0.000089226 0.000000114 111110 -1733.630361654 0.000000000 0.000037859 0.000000124 112111 -1733.630361654 0.000000000 0.000028776 0.000000075 113112 -1733.630361654 0.000000000 0.000043721 0.000000095 114113 -1733.630361654 0.000000000 0.000046412 0.000000069 115114 -1733.630361654 0.000000000 0.000019879 0.000000056 116115 -1733.630361654 0.000000000 0.000080140 0.000000044 117116 -1733.630361654 0.000000000 0.000038042 0.000000059 118117 -1733.630361654 0.000000000 0.000066931 0.000000027 119118 -1733.630361654 0.000000000 0.000040939 0.000000035 120119 -1733.630361654 0.000000000 0.000022120 0.000000029 121120 -1733.630361654 0.000000000 0.000023768 0.000000029 122121 -1733.630361654 0.000000000 0.000027621 0.000000037 123122 -1733.630361654 0.000000000 0.000013766 0.000000038 124123 -1733.630361654 0.000000000 0.000005902 0.000000041 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 394.4 SECONDS ( 3.2 SEC/ITER) OF THE ABOVE TIME, DFT PART= 261.2 SECONDS ( 2.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 10.8 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6303616540 AFTER 124 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7300077219 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000484647 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 405.30 , TOTAL = 4635.0 SECONDS ( 77.2 MIN) WALL CLOCK TIME: STEP = 388.30 , TOTAL = 4527.2 SECONDS ( 75.5 MIN) CPU UTILIZATION: STEP = 104.38%, TOTAL = 102.38% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.41 , TOTAL = 4638.4 SECONDS ( 77.3 MIN) WALL CLOCK TIME: STEP = 3.38 , TOTAL = 4530.5 SECONDS ( 75.5 MIN) CPU UTILIZATION: STEP = 100.74%, TOTAL = 102.38% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 12.38 , TOTAL = 4650.8 SECONDS ( 77.5 MIN) WALL CLOCK TIME: STEP = 12.17 , TOTAL = 4542.7 SECONDS ( 75.7 MIN) CPU UTILIZATION: STEP = 101.72%, TOTAL = 102.38% NSERCH= 13 ENERGY= -1733.6303617 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 -0.0003906 0.0004432 2 C 6.0 0.0000000 0.0001682 -0.0005409 3 N 7.0 0.0000567 0.0003010 0.0000737 4 N 7.0 -0.0000567 0.0003010 0.0000737 5 H 1.0 0.0001328 -0.0000983 -0.0001859 6 H 1.0 -0.0001328 -0.0000983 -0.0001859 7 H 1.0 -0.0000417 -0.0000741 0.0001084 8 H 1.0 0.0000417 -0.0000741 0.0001084 9 NI 28.0 0.0000000 -0.0000350 0.0001055 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 90.0000000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.4378789 0.0000407 5 SYM.CRD. -2.1577915 0.0001923 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.3621244 0.0001127 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.4872191 0.0000436 11 SYM.CRD. 0.9203574 0.0005767 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. 1.8535072 -0.0000211 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.1716997 0.0003550 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.1110015 0.0000121 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0278038 0.0000485 21 SYM.CRD. -0.4931268 0.0000367 MAXIMUM GRADIENT = 0.0005767 RMS GRADIENT = 0.0001568 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000048769 PREDICTED ENERGY CHANGE WAS -0.0000046582 RATIO= 1.047 NR STEP HAS LENGTH = 0.010204 RADIUS OF STEP TAKEN= 0.01020 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000720 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00071978 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.13907316 CPU TIME: STEP = 0.00 , TOTAL = 4650.8 SECONDS ( 77.5 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4542.7 SECONDS ( 75.7 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.38% 1NSERCH= 14 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0003462721 0.0026524004 C 6.0 0.0000000000 1.2184624165 0.0028377778 N 7.0 1.1616276850 1.9575680471 -0.0259267468 H 1.0 2.0146834590 1.4415783265 0.0953049195 H 1.0 1.1829267516 2.9458695343 0.1507528149 NI 28.0 0.0000000000 -0.0005668298 6.0026523310 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0003462721 0.0026524004 C 6.0 0.0000000000 1.2184624165 0.0028377778 N 7.0 -1.1616276850 1.9575680471 -0.0259267468 N 7.0 1.1616276850 1.9575680471 -0.0259267468 H 1.0 -2.0146834590 1.4415783265 0.0953049195 H 1.0 2.0146834590 1.4415783265 0.0953049195 H 1.0 -1.1829267516 2.9458695343 0.1507528149 H 1.0 1.1829267516 2.9458695343 0.1507528149 NI 28.0 0.0000000000 -0.0005668298 6.0026523310 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.5707963 90.0000000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3019058 1.2181162 4 STRETCH 2 3 2.6023959 1.3771287 5 STRETCH 2 4 2.6023959 1.3771287 6 STRETCH 3 5 1.8978783 1.0043140 7 STRETCH 3 7 1.8976548 1.0041958 8 STRETCH 4 6 1.8978783 1.0043140 9 STRETCH 4 8 1.8976548 1.0041958 10 BEND 1 2 3 2.1373143 122.4590914 11 BEND 1 2 4 2.1373143 122.4590914 12 BEND 2 3 5 2.0244028 115.9897357 13 BEND 2 3 7 2.1441134 122.8486480 14 BEND 2 4 6 2.0244028 115.9897357 15 BEND 2 4 8 2.1441134 122.8486480 16 BEND 3 2 4 2.0075859 115.0261981 17 BEND 5 3 7 2.0559990 117.8000656 18 BEND 6 4 8 2.0559990 117.8000656 19 TORSION 1 2 3 5 0.1584829 9.0804035 20 TORSION 1 2 4 6 -0.1584829 -9.0804035 21 TORSION 3 2 1 9 -1.5956503 -91.4240275 22 TORSION 3 2 4 8 0.2576682 14.7633014 23 TORSION 4 2 1 9 1.5956503 91.4240275 24 TORSION 4 2 3 7 -0.2576682 -14.7633014 25 PLA.BEND 1 2 3 7 -0.1779721 -10.1970507 26 PLA.BEND 1 2 4 8 0.1779721 10.1970507 27 PLA.BEND 3 2 4 6 -0.1016253 -5.8227034 28 PLA.BEND 4 2 3 5 0.1016253 5.8227034 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2181162 * 2.2761618 * 2.2761618 * 2 C 1.2181162 * 0.0000000 1.3771287 * 1.3771287 * 3 N 2.2761618 * 1.3771287 * 0.0000000 2.3232554 * 4 N 2.2761618 * 1.3771287 * 2.3232554 * 0.0000000 5 H 2.4788473 * 2.0291083 * 1.0043140 * 3.2202321 6 H 2.4788473 * 2.0291083 * 3.2202321 1.0043140 * 7 H 3.1776338 2.0988401 * 1.0041958 * 2.5504688 * 8 H 3.1776338 2.0988401 * 2.5504688 * 1.0041958 * 9 NI 6.0000000 6.1224021 6.4441785 6.4441785 H H H H 1 O 2.4788473 * 2.4788473 * 3.1776338 3.1776338 2 C 2.0291083 * 2.0291083 * 2.0988401 * 2.0988401 * 3 N 1.0043140 * 3.2202321 1.0041958 * 2.5504688 * 4 N 3.2202321 1.0043140 * 2.5504688 * 1.0041958 * 5 H 0.0000000 4.0293669 1.7198214 * 3.5342153 6 H 4.0293669 0.0000000 3.5342153 1.7198214 * 7 H 1.7198214 * 3.5342153 0.0000000 2.3658535 * 8 H 3.5342153 1.7198214 * 2.3658535 * 0.0000000 9 NI 6.4058946 6.4058946 6.6577422 6.6577422 NI 1 O 6.0000000 2 C 6.1224021 3 N 6.4441785 4 N 6.4441785 5 H 6.4058946 6 H 6.4058946 7 H 6.6577422 8 H 6.6577422 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 4650.8 SECONDS ( 77.5 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 4542.7 SECONDS ( 75.7 MIN) CPU UTILIZATION: STEP = 98.45%, TOTAL = 102.38% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32805973 6564 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 8.28 , TOTAL = 4659.1 SECONDS ( 77.7 MIN) WALL CLOCK TIME: STEP = 9.30 , TOTAL = 4552.0 SECONDS ( 75.9 MIN) CPU UTILIZATION: STEP = 89.05%, TOTAL = 102.35% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.630358370 -1733.630358370 0.001426891 0.000922630 2 1 -1733.630363369 -0.000004999 0.000890326 0.000081769 3 2 -1733.630363410 -0.000000042 0.003945945 0.000040102 4 3 -1733.630363422 -0.000000012 0.010667992 0.000026604 5 4 -1733.630363425 -0.000000003 0.014432157 0.000024948 6 5 -1733.630363425 0.000000000 0.004930384 0.000027187 7 6 -1733.630363426 -0.000000001 0.002128496 0.000004175 8 7 -1733.630363426 0.000000000 0.002710102 0.000000912 9 8 -1733.630363426 0.000000000 0.002634366 0.000001413 10 9 -1733.630363426 0.000000000 0.003249958 0.000002257 11 10 -1733.630363426 0.000000000 0.001554773 0.000001561 12 11 -1733.630363426 0.000000000 0.000396523 0.000000561 13 12 -1733.630363426 0.000000000 0.000178841 0.000000449 14 13 -1733.630363426 0.000000000 0.000077072 0.000000531 15 14 -1733.630363426 0.000000000 0.000193640 0.000000453 16 15 -1733.630363426 0.000000000 0.000268104 0.000000467 17 16 -1733.630363426 0.000000000 0.000113704 0.000000281 18 17 -1733.630363426 0.000000000 0.000118216 0.000000264 19 18 -1733.630363426 0.000000000 0.000105478 0.000000257 20 19 -1733.630363426 0.000000000 0.000033421 0.000000259 21 20 -1733.630363426 0.000000000 0.000023165 0.000000258 22 21 -1733.630363426 0.000000000 0.000012633 0.000000257 23 22 -1733.630363426 0.000000000 0.000018027 0.000000262 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 72.9 SECONDS ( 3.2 SEC/ITER) OF THE ABOVE TIME, DFT PART= 48.0 SECONDS ( 2.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 2.0 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6303634258 AFTER 23 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7300192591 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000485631 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 74.92 , TOTAL = 4734.0 SECONDS ( 78.9 MIN) WALL CLOCK TIME: STEP = 71.93 , TOTAL = 4624.0 SECONDS ( 77.1 MIN) CPU UTILIZATION: STEP = 104.16%, TOTAL = 102.38% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.36 , TOTAL = 4737.3 SECONDS ( 79.0 MIN) WALL CLOCK TIME: STEP = 3.38 , TOTAL = 4627.3 SECONDS ( 77.1 MIN) CPU UTILIZATION: STEP = 99.43%, TOTAL = 102.38% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 12.28 , TOTAL = 4749.6 SECONDS ( 79.2 MIN) WALL CLOCK TIME: STEP = 12.19 , TOTAL = 4639.5 SECONDS ( 77.3 MIN) CPU UTILIZATION: STEP = 100.78%, TOTAL = 102.37% NSERCH= 14 ENERGY= -1733.6303634 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 -0.0002500 0.0003234 2 C 6.0 0.0000000 0.0001259 -0.0003459 3 N 7.0 0.0000647 0.0001928 0.0000393 4 N 7.0 -0.0000647 0.0001928 0.0000393 5 H 1.0 0.0000431 -0.0000783 -0.0001662 6 H 1.0 -0.0000431 -0.0000783 -0.0001662 7 H 1.0 -0.0000335 -0.0000354 0.0000856 8 H 1.0 0.0000335 -0.0000354 0.0000856 9 NI 28.0 0.0000000 -0.0000344 0.0001051 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 90.0000000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.4375198 0.0000105 5 SYM.CRD. -2.1595561 0.0000640 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.3601472 0.0000747 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.4870615 0.0001280 11 SYM.CRD. 0.9186010 0.0004056 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. 1.8532744 0.0000215 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.1710485 0.0002304 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.1111151 -0.0000212 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0280769 0.0000200 21 SYM.CRD. -0.4888454 0.0000211 MAXIMUM GRADIENT = 0.0004056 RMS GRADIENT = 0.0001081 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000017718 PREDICTED ENERGY CHANGE WAS -0.0000011010 RATIO= 1.609 NR STEP HAS LENGTH = 0.010787 RADIUS OF STEP TAKEN= 0.01079 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000833 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00039124 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.07332185 CPU TIME: STEP = 0.00 , TOTAL = 4749.6 SECONDS ( 79.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4639.5 SECONDS ( 77.3 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.37% 1NSERCH= 15 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0006140020 0.0030130434 C 6.0 0.0000000000 1.2185154180 0.0032931453 N 7.0 1.1616003130 1.9576136445 -0.0266925034 H 1.0 2.0154091090 1.4432334027 0.0959164909 H 1.0 1.1822004734 2.9468632908 0.1448448063 NI 28.0 0.0000000000 -0.0007659220 6.0030128847 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0006140020 0.0030130434 C 6.0 0.0000000000 1.2185154180 0.0032931453 N 7.0 -1.1616003130 1.9576136445 -0.0266925034 N 7.0 1.1616003130 1.9576136445 -0.0266925034 H 1.0 -2.0154091090 1.4432334027 0.0959164909 H 1.0 2.0154091090 1.4432334027 0.0959164909 H 1.0 -1.1822004734 2.9468632908 0.1448448063 H 1.0 1.1822004734 2.9468632908 0.1448448063 NI 28.0 0.0000000000 -0.0007659220 6.0030128847 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.5707963 90.0000000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3015000 1.2179014 4 STRETCH 2 3 2.6023939 1.3771277 5 STRETCH 2 4 2.6023939 1.3771277 6 STRETCH 3 5 1.8978433 1.0042955 7 STRETCH 3 7 1.8977067 1.0042232 8 STRETCH 4 6 1.8978433 1.0042955 9 STRETCH 4 8 1.8977067 1.0042232 10 BEND 1 2 3 2.1373063 122.4586285 11 BEND 1 2 4 2.1373063 122.4586285 12 BEND 2 3 5 2.0259052 116.0758151 13 BEND 2 3 7 2.1439408 122.8387621 14 BEND 2 4 6 2.0259052 116.0758151 15 BEND 2 4 8 2.1439408 122.8387621 16 BEND 3 2 4 2.0075142 115.0220903 17 BEND 5 3 7 2.0558429 117.7911206 18 BEND 6 4 8 2.0558429 117.7911206 19 TORSION 1 2 3 5 0.1612660 9.2398609 20 TORSION 1 2 4 6 -0.1612660 -9.2398609 21 TORSION 3 2 1 9 -1.5967509 -91.4870884 22 TORSION 3 2 4 8 0.2533666 14.5168387 23 TORSION 4 2 1 9 1.5967509 91.4870884 24 TORSION 4 2 3 7 -0.2533666 -14.5168387 25 PLA.BEND 1 2 3 7 -0.1726494 -9.8920840 26 PLA.BEND 1 2 4 8 0.1726494 9.8920840 27 PLA.BEND 3 2 4 6 -0.1022940 -5.8610143 28 PLA.BEND 4 2 3 5 0.1022940 5.8610143 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2179014 * 2.2759713 * 2.2759713 * 2 C 1.2179014 * 0.0000000 1.3771277 * 1.3771277 * 3 N 2.2759713 * 1.3771277 * 0.0000000 2.3232006 * 4 N 2.2759713 * 1.3771277 * 2.3232006 * 0.0000000 5 H 2.4802531 * 2.0300126 * 1.0042955 * 3.2207156 6 H 2.4802531 * 2.0300126 * 3.2207156 1.0042955 * 7 H 3.1777506 2.0987666 * 1.0042232 * 2.5497925 * 8 H 3.1777506 2.0987666 * 2.5497925 * 1.0042232 * 9 NI 6.0000000 6.1223593 6.4453016 6.4453016 H H H H 1 O 2.4802531 * 2.4802531 * 3.1777506 3.1777506 2 C 2.0300126 * 2.0300126 * 2.0987666 * 2.0987666 * 3 N 1.0042955 * 3.2207156 1.0042232 * 2.5497925 * 4 N 3.2207156 1.0042955 * 2.5497925 * 1.0042232 * 5 H 0.0000000 4.0308182 1.7197481 * 3.5338370 6 H 4.0308182 0.0000000 3.5338370 1.7197481 * 7 H 1.7197481 * 3.5338370 0.0000000 2.3644009 * 8 H 3.5338370 1.7197481 * 2.3644009 * 0.0000000 9 NI 6.4063091 6.4063091 6.6636513 6.6636513 NI 1 O 6.0000000 2 C 6.1223593 3 N 6.4453016 4 N 6.4453016 5 H 6.4063091 6 H 6.4063091 7 H 6.6636513 8 H 6.6636513 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 4749.7 SECONDS ( 79.2 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 4639.6 SECONDS ( 77.3 MIN) CPU UTILIZATION: STEP = 98.23%, TOTAL = 102.37% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32812873 6566 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.95 , TOTAL = 4757.6 SECONDS ( 79.3 MIN) WALL CLOCK TIME: STEP = 8.44 , TOTAL = 4648.0 SECONDS ( 77.5 MIN) CPU UTILIZATION: STEP = 94.25%, TOTAL = 102.36% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.630358191 -1733.630358191 0.001879169 0.000906388 2 1 -1733.630365373 -0.000007183 0.000087257 0.000090361 3 2 -1733.630365432 -0.000000058 0.000394845 0.000047855 4 3 -1733.630365450 -0.000000019 0.001133858 0.000032760 5 4 -1733.630365454 -0.000000004 0.003764396 0.000005268 6 5 -1733.630365454 0.000000000 0.004122876 0.000010156 7 6 -1733.630365455 0.000000000 0.000678776 0.000005254 8 7 -1733.630365455 0.000000000 0.001064050 0.000001112 9 8 -1733.630365455 0.000000000 0.000161626 0.000000697 10 9 -1733.630365455 0.000000000 0.000466361 0.000000735 11 10 -1733.630365455 0.000000000 0.001434905 0.000001161 12 11 -1733.630365455 0.000000000 0.002084875 0.000001640 13 12 -1733.630365455 0.000000000 0.000524326 0.000000963 14 13 -1733.630365455 0.000000000 0.000652031 0.000000842 15 14 -1733.630365455 0.000000000 0.000411742 0.000000832 16 15 -1733.630365455 0.000000000 0.000100892 0.000000567 17 16 -1733.630365455 0.000000000 0.000127430 0.000000308 18 17 -1733.630365455 0.000000000 0.000076155 0.000000351 19 18 -1733.630365455 0.000000000 0.000018402 0.000000311 20 19 -1733.630365455 0.000000000 0.000037379 0.000000311 21 20 -1733.630365455 0.000000000 0.000066001 0.000000307 22 21 -1733.630365455 0.000000000 0.000193254 0.000000360 23 22 -1733.630365455 0.000000000 0.000376672 0.000000372 24 23 -1733.630365455 0.000000000 0.000297483 0.000000318 25 24 -1733.630365455 0.000000000 0.000442964 0.000000287 26 25 -1733.630365455 0.000000000 0.000174481 0.000000304 27 26 -1733.630365455 0.000000000 0.000191850 0.000000281 28 27 -1733.630365455 0.000000000 0.000345866 0.000000281 29 28 -1733.630365455 0.000000000 0.000170342 0.000000295 30 29 -1733.630365455 0.000000000 0.000057517 0.000000253 31 30 -1733.630365455 0.000000000 0.000058745 0.000000253 32 31 -1733.630365455 0.000000000 0.000091261 0.000000258 33 32 -1733.630365455 0.000000000 0.000415264 0.000000250 34 33 -1733.630365455 0.000000000 0.000199654 0.000000324 35 34 -1733.630365455 0.000000000 0.000327648 0.000000202 36 35 -1733.630365455 0.000000000 0.000170709 0.000000277 37 36 -1733.630365455 0.000000000 0.000087873 0.000000274 38 37 -1733.630365455 0.000000000 0.000154343 0.000000275 39 38 -1733.630365455 0.000000000 0.000085310 0.000000279 40 39 -1733.630365455 0.000000000 0.000097791 0.000000280 41 40 -1733.630365455 0.000000000 0.000041328 0.000000294 42 41 -1733.630365455 0.000000000 0.000035708 0.000000283 43 42 -1733.630365455 0.000000000 0.000332957 0.000000281 44 43 -1733.630365455 0.000000000 0.000185510 0.000000391 45 44 -1733.630365455 0.000000000 0.000456964 0.000000217 46 45 -1733.630365455 0.000000000 0.000051058 0.000000367 47 46 -1733.630365455 0.000000000 0.000137128 0.000000138 48 47 -1733.630365455 0.000000000 0.000070922 0.000000139 49 48 -1733.630365455 0.000000000 0.000113129 0.000000126 50 49 -1733.630365455 0.000000000 0.000140364 0.000000124 51 50 -1733.630365455 0.000000000 0.000128928 0.000000114 52 51 -1733.630365455 0.000000000 0.000033058 0.000000116 53 52 -1733.630365455 0.000000000 0.000031907 0.000000115 54 53 -1733.630365455 0.000000000 0.000170245 0.000000113 55 54 -1733.630365455 0.000000000 0.000156992 0.000000167 56 55 -1733.630365455 0.000000000 0.000159836 0.000000171 57 56 -1733.630365455 0.000000000 0.000051678 0.000000174 58 57 -1733.630365455 0.000000000 0.000086550 0.000000117 59 58 -1733.630365455 0.000000000 0.000108079 0.000000148 60 59 -1733.630365455 0.000000000 0.000015889 0.000000185 61 60 -1733.630365455 0.000000000 0.000207996 0.000000138 62 61 -1733.630365455 0.000000000 0.000065568 0.000000139 63 62 -1733.630365455 0.000000000 0.000106642 0.000000086 64 63 -1733.630365455 0.000000000 0.000125095 0.000000095 65 64 -1733.630365455 0.000000000 0.000037516 0.000000042 66 65 -1733.630365455 0.000000000 0.000045909 0.000000039 67 66 -1733.630365455 0.000000000 0.000027894 0.000000051 68 67 -1733.630365455 0.000000000 0.000049884 0.000000034 69 68 -1733.630365455 0.000000000 0.000048671 0.000000031 70 69 -1733.630365455 0.000000000 0.000027775 0.000000036 71 70 -1733.630365455 0.000000000 0.000032711 0.000000044 72 71 -1733.630365455 0.000000000 0.000045348 0.000000035 73 72 -1733.630365455 0.000000000 0.000007657 0.000000064 74 73 -1733.630365455 0.000000000 0.000023309 0.000000039 75 74 -1733.630365455 0.000000000 0.000008044 0.000000038 76 75 -1733.630365455 0.000000000 0.000030036 0.000000038 77 76 -1733.630365455 0.000000000 0.000021009 0.000000056 78 77 -1733.630365455 0.000000000 0.000016089 0.000000033 79 78 -1733.630365455 0.000000000 0.000025919 0.000000036 80 79 -1733.630365455 0.000000000 0.000044067 0.000000032 81 80 -1733.630365455 0.000000000 0.000042468 0.000000027 82 81 -1733.630365455 0.000000000 0.000028710 0.000000014 83 82 -1733.630365455 0.000000000 0.000013553 0.000000012 84 83 -1733.630365455 0.000000000 0.000015434 0.000000012 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 264.4 SECONDS ( 3.1 SEC/ITER) OF THE ABOVE TIME, DFT PART= 175.0 SECONDS ( 2.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 7.3 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6303654548 AFTER 84 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7301234525 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000487636 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 271.75 , TOTAL = 5029.4 SECONDS ( 83.8 MIN) WALL CLOCK TIME: STEP = 261.64 , TOTAL = 4909.6 SECONDS ( 81.8 MIN) CPU UTILIZATION: STEP = 103.87%, TOTAL = 102.44% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.34 , TOTAL = 5032.7 SECONDS ( 83.9 MIN) WALL CLOCK TIME: STEP = 3.38 , TOTAL = 4913.0 SECONDS ( 81.9 MIN) CPU UTILIZATION: STEP = 98.96%, TOTAL = 102.44% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 12.39 , TOTAL = 5045.1 SECONDS ( 84.1 MIN) WALL CLOCK TIME: STEP = 12.17 , TOTAL = 4925.2 SECONDS ( 82.1 MIN) CPU UTILIZATION: STEP = 101.85%, TOTAL = 102.43% NSERCH= 15 ENERGY= -1733.6303655 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000624 0.0000645 2 C 6.0 0.0000000 -0.0000025 0.0000889 3 N 7.0 0.0000298 -0.0000173 -0.0000539 4 N 7.0 -0.0000298 -0.0000173 -0.0000539 5 H 1.0 -0.0000174 0.0000028 -0.0001150 6 H 1.0 0.0000174 0.0000028 -0.0001150 7 H 1.0 -0.0000158 0.0000014 0.0000397 8 H 1.0 0.0000158 0.0000014 0.0000397 9 NI 28.0 0.0000000 -0.0000338 0.0001049 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 90.0000000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.4368888 0.0000019 5 SYM.CRD. -2.1619891 -0.0000726 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.3578232 0.0000777 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.4887700 0.0002441 11 SYM.CRD. 0.9151507 0.0000740 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. 1.8528758 -0.0000144 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.1701935 -0.0000394 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.1111844 -0.0000155 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0279699 -0.0000218 21 SYM.CRD. -0.4865796 -0.0000513 MAXIMUM GRADIENT = 0.0002441 RMS GRADIENT = 0.0000623 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000020290 PREDICTED ENERGY CHANGE WAS -0.0000016555 RATIO= 1.226 NR STEP HAS LENGTH = 0.005816 RADIUS OF STEP TAKEN= 0.00582 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000193 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00038428 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.12006696 CPU TIME: STEP = 0.00 , TOTAL = 5045.1 SECONDS ( 84.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4925.2 SECONDS ( 82.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.43% 1NSERCH= 16 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0006798117 0.0030934411 C 6.0 0.0000000000 1.2185106383 0.0033954514 N 7.0 1.1616544419 1.9576406415 -0.0270991272 H 1.0 2.0153587320 1.4435853395 0.0979821839 H 1.0 1.1817596545 2.9468556747 0.1448717207 NI 28.0 0.0000000000 -0.0008081307 6.0030932566 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0006798117 0.0030934411 C 6.0 0.0000000000 1.2185106383 0.0033954514 N 7.0 -1.1616544419 1.9576406415 -0.0270991272 N 7.0 1.1616544419 1.9576406415 -0.0270991272 H 1.0 -2.0153587320 1.4435853395 0.0979821839 H 1.0 2.0153587320 1.4435853395 0.0979821839 H 1.0 -1.1817596545 2.9468556747 0.1448717207 H 1.0 1.1817596545 2.9468556747 0.1448717207 NI 28.0 0.0000000000 -0.0008081307 6.0030932566 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.5707963 90.0000000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3013666 1.2178309 4 STRETCH 2 3 2.6025336 1.3772016 5 STRETCH 2 4 2.6025336 1.3772016 6 STRETCH 3 5 1.8979372 1.0043452 7 STRETCH 3 7 1.8977634 1.0042532 8 STRETCH 4 6 1.8979372 1.0043452 9 STRETCH 4 8 1.8977634 1.0042532 10 BEND 1 2 3 2.1372989 122.4582070 11 BEND 1 2 4 2.1372989 122.4582070 12 BEND 2 3 5 2.0258634 116.0734251 13 BEND 2 3 7 2.1433118 122.8027184 14 BEND 2 4 6 2.0258634 116.0734251 15 BEND 2 4 8 2.1433118 122.8027184 16 BEND 3 2 4 2.0074920 115.0208210 17 BEND 5 3 7 2.0553608 117.7635011 18 BEND 6 4 8 2.0553608 117.7635011 19 TORSION 1 2 3 5 0.1644661 9.4232144 20 TORSION 1 2 4 6 -0.1644661 -9.4232144 21 TORSION 3 2 1 9 -1.5971990 -91.5127599 22 TORSION 3 2 4 8 0.2546059 14.5878419 23 TORSION 4 2 1 9 1.5971990 91.5127599 24 TORSION 4 2 3 7 -0.2546059 -14.5878419 25 PLA.BEND 1 2 3 7 -0.1729901 -9.9116010 26 PLA.BEND 1 2 4 8 0.1729901 9.9116010 27 PLA.BEND 3 2 4 6 -0.1044366 -5.9837773 28 PLA.BEND 4 2 3 5 0.1044366 5.9837773 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2178309 * 2.2759720 * 2.2759720 * 2 C 1.2178309 * 0.0000000 1.3772016 * 1.3772016 * 3 N 2.2759720 * 1.3772016 * 0.0000000 2.3233089 * 4 N 2.2759720 * 1.3772016 * 2.3233089 * 0.0000000 5 H 2.4804538 * 2.0300926 * 1.0043452 * 3.2207625 6 H 2.4804538 * 2.0300926 * 3.2207625 1.0043452 * 7 H 3.1775162 2.0985109 * 1.0042532 * 2.5494529 * 8 H 3.1775162 2.0985109 * 2.5494529 * 1.0042532 * 9 NI 6.0000000 6.1223453 6.4457880 6.4457880 H H H H 1 O 2.4804538 * 2.4804538 * 3.1775162 3.1775162 2 C 2.0300926 * 2.0300926 * 2.0985109 * 2.0985109 * 3 N 1.0043452 * 3.2207625 1.0042532 * 2.5494529 * 4 N 3.2207625 1.0043452 * 2.5494529 * 1.0042532 * 5 H 0.0000000 4.0307175 1.7195662 * 3.5332119 6 H 4.0307175 0.0000000 3.5332119 1.7195662 * 7 H 1.7195662 * 3.5332119 0.0000000 2.3635193 * 8 H 3.5332119 1.7195662 * 2.3635193 * 0.0000000 9 NI 6.4045515 6.4045515 6.6636354 6.6636354 NI 1 O 6.0000000 2 C 6.1223453 3 N 6.4457880 4 N 6.4457880 5 H 6.4045515 6 H 6.4045515 7 H 6.6636354 8 H 6.6636354 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.05 , TOTAL = 5045.1 SECONDS ( 84.1 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 4925.2 SECONDS ( 82.1 MIN) CPU UTILIZATION: STEP = 147.25%, TOTAL = 102.43% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32818747 6567 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.98 , TOTAL = 5053.1 SECONDS ( 84.2 MIN) WALL CLOCK TIME: STEP = 8.23 , TOTAL = 4933.4 SECONDS ( 82.2 MIN) CPU UTILIZATION: STEP = 97.04%, TOTAL = 102.43% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.630364681 -1733.630364681 0.001203697 0.000648405 2 1 -1733.630366038 -0.000001356 0.000347574 0.000051568 3 2 -1733.630366051 -0.000000014 0.001437510 0.000020353 4 3 -1733.630366054 -0.000000003 0.004571791 0.000008144 5 4 -1733.630366054 0.000000000 0.006722259 0.000011393 6 5 -1733.630366055 0.000000000 0.002880033 0.000012751 7 6 -1733.630366055 0.000000000 0.000795503 0.000001070 8 7 -1733.630366055 0.000000000 0.001158999 0.000000693 9 8 -1733.630366055 0.000000000 0.000437780 0.000000668 10 9 -1733.630366055 0.000000000 0.001185006 0.000000791 11 10 -1733.630366055 0.000000000 0.001063998 0.000000350 12 11 -1733.630366055 0.000000000 0.000357630 0.000000285 13 12 -1733.630366055 0.000000000 0.000127008 0.000000219 14 13 -1733.630366055 0.000000000 0.000094351 0.000000233 15 14 -1733.630366055 0.000000000 0.000016178 0.000000219 16 15 -1733.630366055 0.000000000 0.000045479 0.000000187 17 16 -1733.630366055 0.000000000 0.000029158 0.000000183 18 17 -1733.630366055 0.000000000 0.000137162 0.000000183 19 18 -1733.630366055 0.000000000 0.000181843 0.000000200 20 19 -1733.630366055 0.000000000 0.000343794 0.000000184 21 20 -1733.630366055 0.000000000 0.000138707 0.000000319 22 21 -1733.630366055 0.000000000 0.000387787 0.000000233 23 22 -1733.630366055 0.000000000 0.000258632 0.000000376 24 23 -1733.630366055 0.000000000 0.000064402 0.000000334 25 24 -1733.630366055 0.000000000 0.000161111 0.000000175 26 25 -1733.630366055 0.000000000 0.000064981 0.000000179 27 26 -1733.630366055 0.000000000 0.000046132 0.000000165 28 27 -1733.630366055 0.000000000 0.000132143 0.000000172 29 28 -1733.630366055 0.000000000 0.000084501 0.000000188 30 29 -1733.630366055 0.000000000 0.000119157 0.000000173 31 30 -1733.630366055 0.000000000 0.000189277 0.000000193 32 31 -1733.630366055 0.000000000 0.000313479 0.000000184 33 32 -1733.630366055 0.000000000 0.000123749 0.000000239 34 33 -1733.630366055 0.000000000 0.000499724 0.000000111 35 34 -1733.630366055 0.000000000 0.000128544 0.000000417 36 35 -1733.630366055 0.000000000 0.000251321 0.000000111 37 36 -1733.630366055 0.000000000 0.000106100 0.000000267 38 37 -1733.630366055 0.000000000 0.000243306 0.000000159 39 38 -1733.630366055 0.000000000 0.000176197 0.000000248 40 39 -1733.630366055 0.000000000 0.000065784 0.000000187 41 40 -1733.630366055 0.000000000 0.000057439 0.000000187 42 41 -1733.630366055 0.000000000 0.000058597 0.000000232 43 42 -1733.630366055 0.000000000 0.000068206 0.000000246 44 43 -1733.630366055 0.000000000 0.000123285 0.000000227 45 44 -1733.630366055 0.000000000 0.000296427 0.000000278 46 45 -1733.630366055 0.000000000 0.000279505 0.000000233 47 46 -1733.630366055 0.000000000 0.000186501 0.000000166 48 47 -1733.630366055 0.000000000 0.000026303 0.000000063 49 48 -1733.630366055 0.000000000 0.000034788 0.000000058 50 49 -1733.630366055 0.000000000 0.000017025 0.000000078 51 50 -1733.630366055 0.000000000 0.000029130 0.000000074 52 51 -1733.630366055 0.000000000 0.000008307 0.000000079 53 52 -1733.630366055 0.000000000 0.000011853 0.000000073 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 167.0 SECONDS ( 3.2 SEC/ITER) OF THE ABOVE TIME, DFT PART= 110.5 SECONDS ( 2.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 4.6 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6303660548 AFTER 53 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7300774878 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000488150 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 171.67 , TOTAL = 5224.8 SECONDS ( 87.1 MIN) WALL CLOCK TIME: STEP = 165.29 , TOTAL = 5098.7 SECONDS ( 85.0 MIN) CPU UTILIZATION: STEP = 103.86%, TOTAL = 102.47% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.39 , TOTAL = 5228.2 SECONDS ( 87.1 MIN) WALL CLOCK TIME: STEP = 3.38 , TOTAL = 5102.1 SECONDS ( 85.0 MIN) CPU UTILIZATION: STEP = 100.31%, TOTAL = 102.47% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 12.38 , TOTAL = 5240.6 SECONDS ( 87.3 MIN) WALL CLOCK TIME: STEP = 12.17 , TOTAL = 5114.3 SECONDS ( 85.2 MIN) CPU UTILIZATION: STEP = 101.70%, TOTAL = 102.47% NSERCH= 16 ENERGY= -1733.6303661 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0001398 -0.0000062 2 C 6.0 0.0000000 -0.0000303 0.0001839 3 N 7.0 0.0000287 -0.0000553 -0.0000896 4 N 7.0 -0.0000287 -0.0000553 -0.0000896 5 H 1.0 -0.0000544 0.0000087 -0.0000787 6 H 1.0 0.0000544 0.0000087 -0.0000787 7 H 1.0 -0.0000052 0.0000088 0.0000270 8 H 1.0 0.0000052 0.0000088 0.0000270 9 NI 28.0 0.0000000 -0.0000338 0.0001051 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 90.0000000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.4367692 -0.0000085 5 SYM.CRD. -2.1621867 -0.0001090 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.3580907 0.0000520 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.4905732 0.0002467 11 SYM.CRD. 0.9139451 -0.0000380 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. 1.8528820 0.0000047 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.1701803 -0.0000897 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.1111680 -0.0000259 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0276260 -0.0000241 21 SYM.CRD. -0.4887063 -0.0000750 MAXIMUM GRADIENT = 0.0002467 RMS GRADIENT = 0.0000661 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000006001 PREDICTED ENERGY CHANGE WAS -0.0000003957 RATIO= 1.516 NR STEP HAS LENGTH = 0.009385 RADIUS OF STEP TAKEN= 0.00939 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000554 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00071726 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.15733436 CPU TIME: STEP = 0.00 , TOTAL = 5240.6 SECONDS ( 87.3 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5114.3 SECONDS ( 85.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.47% 1NSERCH= 17 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0006681591 0.0030569162 C 6.0 0.0000000000 1.2184469627 0.0033536498 N 7.0 1.1617230469 1.9576545205 -0.0273615392 H 1.0 2.0149169690 1.4437080714 0.1016754472 H 1.0 1.1811567139 2.9466011334 0.1464128432 NI 28.0 0.0000000000 -0.0007938480 6.0030567381 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0006681591 0.0030569162 C 6.0 0.0000000000 1.2184469627 0.0033536498 N 7.0 -1.1617230469 1.9576545205 -0.0273615392 N 7.0 1.1617230469 1.9576545205 -0.0273615392 H 1.0 -2.0149169690 1.4437080714 0.1016754472 H 1.0 2.0149169690 1.4437080714 0.1016754472 H 1.0 -1.1811567139 2.9466011334 0.1464128432 H 1.0 1.1811567139 2.9466011334 0.1464128432 NI 28.0 0.0000000000 -0.0007938480 6.0030567381 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.5707963 90.0000000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3012683 1.2177788 4 STRETCH 2 3 2.6027308 1.3773059 5 STRETCH 2 4 2.6027308 1.3773059 6 STRETCH 3 5 1.8979580 1.0043562 7 STRETCH 3 7 1.8978256 1.0042861 8 STRETCH 4 6 1.8979580 1.0043562 9 STRETCH 4 8 1.8978256 1.0042861 10 BEND 1 2 3 2.1373175 122.4592723 11 BEND 1 2 4 2.1373175 122.4592723 12 BEND 2 3 5 2.0253037 116.0413540 13 BEND 2 3 7 2.1423873 122.7497511 14 BEND 2 4 6 2.0253037 116.0413540 15 BEND 2 4 8 2.1423873 122.7497511 16 BEND 3 2 4 2.0074395 115.0178085 17 BEND 5 3 7 2.0546933 117.7252521 18 BEND 6 4 8 2.0546933 117.7252521 19 TORSION 1 2 3 5 0.1690219 9.6842415 20 TORSION 1 2 4 6 -0.1690219 -9.6842415 21 TORSION 3 2 1 9 -1.5973844 -91.5233869 22 TORSION 3 2 4 8 0.2569865 14.7242440 23 TORSION 4 2 1 9 1.5973844 91.5233869 24 TORSION 4 2 3 7 -0.2569865 -14.7242440 25 PLA.BEND 1 2 3 7 -0.1746961 -10.0093499 26 PLA.BEND 1 2 4 8 0.1746961 10.0093499 27 PLA.BEND 3 2 4 6 -0.1082515 -6.2023525 28 PLA.BEND 4 2 3 5 0.1082515 6.2023525 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2177788 * 2.2760319 * 2.2760319 * 2 C 1.2177788 * 0.0000000 1.3773059 * 1.3773059 * 3 N 2.2760319 * 1.3773059 * 0.0000000 2.3234461 * 4 N 2.2760319 * 1.3773059 * 2.3234461 * 0.0000000 5 H 2.4803186 * 2.0298522 * 1.0043562 * 3.2205331 6 H 2.4803186 * 2.0298522 * 3.2205331 1.0043562 * 7 H 3.1771376 2.0981215 * 1.0042861 * 2.5489799 * 8 H 3.1771376 2.0981215 * 2.5489799 * 1.0042861 * 9 NI 6.0000000 6.1223350 6.4460116 6.4460116 H H H H 1 O 2.4803186 * 2.4803186 * 3.1771376 3.1771376 2 C 2.0298522 * 2.0298522 * 2.0981215 * 2.0981215 * 3 N 1.0043562 * 3.2205331 1.0042861 * 2.5489799 * 4 N 3.2205331 1.0043562 * 2.5489799 * 1.0042861 * 5 H 0.0000000 4.0298339 1.7192572 * 3.5320781 6 H 4.0298339 0.0000000 3.5320781 1.7192572 * 7 H 1.7192572 * 3.5320781 0.0000000 2.3623134 * 8 H 3.5320781 1.7192572 * 2.3623134 * 0.0000000 9 NI 6.4009982 6.4009982 6.6620227 6.6620227 NI 1 O 6.0000000 2 C 6.1223350 3 N 6.4460116 4 N 6.4460116 5 H 6.4009982 6 H 6.4009982 7 H 6.6620227 8 H 6.6620227 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 5240.6 SECONDS ( 87.3 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 5114.3 SECONDS ( 85.2 MIN) CPU UTILIZATION: STEP = 98.29%, TOTAL = 102.47% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32826180 6568 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 8.05 , TOTAL = 5248.6 SECONDS ( 87.5 MIN) WALL CLOCK TIME: STEP = 8.25 , TOTAL = 5122.6 SECONDS ( 85.4 MIN) CPU UTILIZATION: STEP = 97.53%, TOTAL = 102.46% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.630362910 -1733.630362910 0.001256624 0.001102444 2 1 -1733.630366658 -0.000003748 0.000665149 0.000099663 3 2 -1733.630366696 -0.000000038 0.003209283 0.000032448 4 3 -1733.630366704 -0.000000008 0.008835552 0.000015049 5 4 -1733.630366705 -0.000000001 0.011921375 0.000020899 6 5 -1733.630366705 0.000000000 0.004853122 0.000022297 7 6 -1733.630366705 0.000000000 0.001641514 0.000002528 8 7 -1733.630366705 0.000000000 0.002050054 0.000001259 9 8 -1733.630366705 0.000000000 0.002328635 0.000001550 10 9 -1733.630366705 0.000000000 0.003094933 0.000001898 11 10 -1733.630366705 0.000000000 0.001831066 0.000000822 12 11 -1733.630366705 0.000000000 0.000705179 0.000000701 13 12 -1733.630366705 0.000000000 0.000121034 0.000000646 14 13 -1733.630366705 0.000000000 0.001004002 0.000000608 15 14 -1733.630366705 0.000000000 0.000511008 0.000000483 16 15 -1733.630366705 0.000000000 0.000177915 0.000000407 17 16 -1733.630366705 0.000000000 0.000143148 0.000000395 18 17 -1733.630366705 0.000000000 0.000380064 0.000000396 19 18 -1733.630366705 0.000000000 0.000019953 0.000000396 20 19 -1733.630366705 0.000000000 0.000110493 0.000000393 21 20 -1733.630366705 0.000000000 0.000463812 0.000000384 22 21 -1733.630366705 0.000000000 0.000097102 0.000000400 23 22 -1733.630366705 0.000000000 0.000222670 0.000000376 24 23 -1733.630366705 0.000000000 0.000192805 0.000000383 25 24 -1733.630366706 0.000000000 0.000210081 0.000000343 26 25 -1733.630366706 0.000000000 0.000168850 0.000000360 27 26 -1733.630366706 0.000000000 0.000060079 0.000000334 28 27 -1733.630366706 0.000000000 0.000035963 0.000000378 29 28 -1733.630366706 0.000000000 0.000175253 0.000000391 30 29 -1733.630366706 0.000000000 0.000023876 0.000000387 31 30 -1733.630366706 0.000000000 0.000043281 0.000000397 32 31 -1733.630366706 0.000000000 0.000086872 0.000000385 33 32 -1733.630366706 0.000000000 0.000154220 0.000000358 34 33 -1733.630366706 0.000000000 0.000199427 0.000000344 35 34 -1733.630366706 0.000000000 0.000034989 0.000000373 36 35 -1733.630366706 0.000000000 0.000068243 0.000000347 37 36 -1733.630366706 0.000000000 0.000181935 0.000000327 38 37 -1733.630366706 0.000000000 0.000147965 0.000000316 39 38 -1733.630366706 0.000000000 0.000071245 0.000000311 40 39 -1733.630366706 0.000000000 0.000042827 0.000000295 41 40 -1733.630366706 0.000000000 0.000017914 0.000000316 42 41 -1733.630366706 0.000000000 0.000237955 0.000000317 43 42 -1733.630366706 0.000000000 0.000242230 0.000000336 44 43 -1733.630366706 0.000000000 0.000472774 0.000000311 45 44 -1733.630366706 0.000000000 0.000235787 0.000000288 46 45 -1733.630366706 0.000000000 0.000160225 0.000000307 47 46 -1733.630366706 0.000000000 0.000277711 0.000000283 48 47 -1733.630366706 0.000000000 0.000473876 0.000000297 49 48 -1733.630366706 0.000000000 0.000378173 0.000000317 50 49 -1733.630366706 0.000000000 0.000232739 0.000000360 51 50 -1733.630366706 0.000000000 0.000828273 0.000000374 52 51 -1733.630366706 0.000000000 0.000331767 0.000000661 53 52 -1733.630366706 0.000000000 0.000400616 0.000000246 54 53 -1733.630366706 0.000000000 0.000165726 0.000000288 55 54 -1733.630366706 0.000000000 0.000090440 0.000000165 56 55 -1733.630366706 0.000000000 0.000142230 0.000000183 57 56 -1733.630366706 0.000000000 0.000276080 0.000000157 58 57 -1733.630366706 0.000000000 0.000110560 0.000000139 59 58 -1733.630366706 0.000000000 0.000067174 0.000000122 60 59 -1733.630366706 0.000000000 0.000156593 0.000000128 61 60 -1733.630366706 0.000000000 0.000224914 0.000000184 62 61 -1733.630366706 0.000000000 0.000062090 0.000000279 63 62 -1733.630366706 0.000000000 0.000127627 0.000000129 64 63 -1733.630366706 0.000000000 0.000167663 0.000000188 65 64 -1733.630366706 0.000000000 0.000226232 0.000000204 66 65 -1733.630366706 0.000000000 0.000080597 0.000000230 67 66 -1733.630366706 0.000000000 0.000069918 0.000000083 68 67 -1733.630366706 0.000000000 0.000028578 0.000000080 69 68 -1733.630366706 0.000000000 0.000063004 0.000000068 70 69 -1733.630366706 0.000000000 0.000131604 0.000000065 71 70 -1733.630366706 0.000000000 0.000029330 0.000000097 72 71 -1733.630366706 0.000000000 0.000184312 0.000000123 73 72 -1733.630366706 0.000000000 0.000117562 0.000000041 74 73 -1733.630366706 0.000000000 0.000033918 0.000000033 75 74 -1733.630366706 0.000000000 0.000018160 0.000000013 76 75 -1733.630366706 0.000000000 0.000007356 0.000000013 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 241.3 SECONDS ( 3.2 SEC/ITER) OF THE ABOVE TIME, DFT PART= 159.5 SECONDS ( 2.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 6.6 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6303667058 AFTER 76 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7300438855 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000488719 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 248.00 , TOTAL = 5496.6 SECONDS ( 91.6 MIN) WALL CLOCK TIME: STEP = 236.97 , TOTAL = 5359.5 SECONDS ( 89.3 MIN) CPU UTILIZATION: STEP = 104.65%, TOTAL = 102.56% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.44 , TOTAL = 5500.1 SECONDS ( 91.7 MIN) WALL CLOCK TIME: STEP = 3.38 , TOTAL = 5362.9 SECONDS ( 89.4 MIN) CPU UTILIZATION: STEP = 101.68%, TOTAL = 102.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 12.36 , TOTAL = 5512.4 SECONDS ( 91.9 MIN) WALL CLOCK TIME: STEP = 12.16 , TOTAL = 5375.1 SECONDS ( 89.6 MIN) CPU UTILIZATION: STEP = 101.61%, TOTAL = 102.56% NSERCH= 17 ENERGY= -1733.6303667 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0001720 -0.0000388 2 C 6.0 0.0000000 -0.0000537 0.0001634 3 N 7.0 -0.0000048 -0.0000718 -0.0000976 4 N 7.0 0.0000048 -0.0000718 -0.0000976 5 H 1.0 -0.0000325 0.0000218 -0.0000309 6 H 1.0 0.0000325 0.0000218 -0.0000309 7 H 1.0 0.0000075 0.0000079 0.0000134 8 H 1.0 -0.0000075 0.0000079 0.0000134 9 NI 28.0 0.0000000 -0.0000340 0.0001055 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 90.0000000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.4367355 0.0000018 5 SYM.CRD. -2.1617725 -0.0000778 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.3591002 0.0000361 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.4935540 0.0001679 11 SYM.CRD. 0.9126603 -0.0000984 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. 1.8529529 -0.0000077 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.1703498 -0.0001107 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.1110553 0.0000021 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0271878 -0.0000196 21 SYM.CRD. -0.4922699 -0.0000812 MAXIMUM GRADIENT = 0.0001679 RMS GRADIENT = 0.0000554 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000006509 PREDICTED ENERGY CHANGE WAS -0.0000004954 RATIO= 1.314 NR STEP HAS LENGTH = 0.003302 RADIUS OF STEP TAKEN= 0.00330 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000085 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00021797 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.11919984 CPU TIME: STEP = 0.00 , TOTAL = 5512.4 SECONDS ( 91.9 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5375.1 SECONDS ( 89.6 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.56% 1NSERCH= 18 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0005745581 0.0029042381 C 6.0 0.0000000000 1.2183806346 0.0031681270 N 7.0 1.1617476706 1.9576174888 -0.0270729888 H 1.0 2.0146481414 1.4435424098 0.1034684899 H 1.0 1.1809792790 2.9464571557 0.1473139461 NI 28.0 0.0000000000 -0.0007255940 6.0029040973 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0005745581 0.0029042381 C 6.0 0.0000000000 1.2183806346 0.0031681270 N 7.0 -1.1617476706 1.9576174888 -0.0270729888 N 7.0 1.1617476706 1.9576174888 -0.0270729888 H 1.0 -2.0146481414 1.4435424098 0.1034684899 H 1.0 2.0146481414 1.4435424098 0.1034684899 H 1.0 -1.1809792790 2.9464571557 0.1473139461 H 1.0 1.1809792790 2.9464571557 0.1473139461 NI 28.0 0.0000000000 -0.0007255940 6.0029040973 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.5707963 90.0000000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3013198 1.2178061 4 STRETCH 2 3 2.6027800 1.3773320 5 STRETCH 2 4 2.6027800 1.3773320 6 STRETCH 3 5 1.8979788 1.0043672 7 STRETCH 3 7 1.8978199 1.0042831 8 STRETCH 4 6 1.8979788 1.0043672 9 STRETCH 4 8 1.8978199 1.0042831 10 BEND 1 2 3 2.1373315 122.4600748 11 BEND 1 2 4 2.1373315 122.4600748 12 BEND 2 3 5 2.0249558 116.0214183 13 BEND 2 3 7 2.1421876 122.7383076 14 BEND 2 4 6 2.0249558 116.0214183 15 BEND 2 4 8 2.1421876 122.7383076 16 BEND 3 2 4 2.0074467 115.0182253 17 BEND 5 3 7 2.0545870 117.7191644 18 BEND 6 4 8 2.0545870 117.7191644 19 TORSION 1 2 3 5 0.1702512 9.7546732 20 TORSION 1 2 4 6 -0.1702512 -9.7546732 21 TORSION 3 2 1 9 -1.5969589 -91.4990078 22 TORSION 3 2 4 8 0.2569267 14.7208156 23 TORSION 4 2 1 9 1.5969589 91.4990078 24 TORSION 4 2 3 7 -0.2569267 -14.7208156 25 PLA.BEND 1 2 3 7 -0.1753088 -10.0444555 26 PLA.BEND 1 2 4 8 0.1753088 10.0444555 27 PLA.BEND 3 2 4 6 -0.1100808 -6.3071643 28 PLA.BEND 4 2 3 5 0.1100808 6.3071643 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2178061 * 2.2760873 * 2.2760873 * 2 C 1.2178061 * 0.0000000 1.3773320 * 1.3773320 * 3 N 2.2760873 * 1.3773320 * 0.0000000 2.3234953 * 4 N 2.2760873 * 1.3773320 * 2.3234953 * 0.0000000 5 H 2.4801364 * 2.0296712 * 1.0043672 * 3.2203734 6 H 2.4801364 * 2.0296712 * 3.2203734 1.0043672 * 7 H 3.1770726 2.0980321 * 1.0042831 * 2.5488398 * 8 H 3.1770726 2.0980321 * 2.5488398 * 1.0042831 * 9 NI 6.0000000 6.1223404 6.4455713 6.4455713 H H H H 1 O 2.4801364 * 2.4801364 * 3.1770726 3.1770726 2 C 2.0296712 * 2.0296712 * 2.0980321 * 2.0980321 * 3 N 1.0043672 * 3.2203734 1.0042831 * 2.5488398 * 4 N 3.2203734 1.0043672 * 2.5488398 * 1.0042831 * 5 H 0.0000000 4.0292963 1.7192088 * 3.5316724 6 H 4.0292963 0.0000000 3.5316724 1.7192088 * 7 H 1.7192088 * 3.5316724 0.0000000 2.3619586 * 8 H 3.5316724 1.7192088 * 2.3619586 * 0.0000000 9 NI 6.3990669 6.3990669 6.6609710 6.6609710 NI 1 O 6.0000000 2 C 6.1223404 3 N 6.4455713 4 N 6.4455713 5 H 6.3990669 6 H 6.3990669 7 H 6.6609710 8 H 6.6609710 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 5512.5 SECONDS ( 91.9 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 5375.1 SECONDS ( 89.6 MIN) CPU UTILIZATION: STEP = 98.04%, TOTAL = 102.56% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32825796 6568 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.86 , TOTAL = 5520.3 SECONDS ( 92.0 MIN) WALL CLOCK TIME: STEP = 8.17 , TOTAL = 5383.3 SECONDS ( 89.7 MIN) CPU UTILIZATION: STEP = 96.23%, TOTAL = 102.55% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.630366346 -1733.630366346 0.000472701 0.000367101 2 1 -1733.630366973 -0.000000626 0.000043800 0.000040940 3 2 -1733.630366980 -0.000000008 0.000273057 0.000014636 4 3 -1733.630366982 -0.000000002 0.000970161 0.000004328 5 4 -1733.630366982 0.000000000 0.002382141 0.000002502 6 5 -1733.630366982 0.000000000 0.002011258 0.000005740 7 6 -1733.630366982 0.000000000 0.000212466 0.000002018 8 7 -1733.630366982 0.000000000 0.000438153 0.000000446 9 8 -1733.630366982 0.000000000 0.000331585 0.000000229 10 9 -1733.630366982 0.000000000 0.000690697 0.000000291 11 10 -1733.630366982 0.000000000 0.000499754 0.000000346 12 11 -1733.630366982 0.000000000 0.000204809 0.000000202 13 12 -1733.630366982 0.000000000 0.000042468 0.000000131 14 13 -1733.630366982 0.000000000 0.000020987 0.000000118 15 14 -1733.630366982 0.000000000 0.000017139 0.000000126 16 15 -1733.630366982 0.000000000 0.000006459 0.000000126 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 51.3 SECONDS ( 3.2 SEC/ITER) OF THE ABOVE TIME, DFT PART= 34.0 SECONDS ( 2.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 1.4 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6303669822 AFTER 16 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7300135901 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000488750 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 52.73 , TOTAL = 5573.1 SECONDS ( 92.9 MIN) WALL CLOCK TIME: STEP = 50.42 , TOTAL = 5433.7 SECONDS ( 90.6 MIN) CPU UTILIZATION: STEP = 104.58%, TOTAL = 102.56% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.42 , TOTAL = 5576.5 SECONDS ( 92.9 MIN) WALL CLOCK TIME: STEP = 3.38 , TOTAL = 5437.1 SECONDS ( 90.6 MIN) CPU UTILIZATION: STEP = 101.22%, TOTAL = 102.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 12.39 , TOTAL = 5588.9 SECONDS ( 93.1 MIN) WALL CLOCK TIME: STEP = 12.16 , TOTAL = 5449.2 SECONDS ( 90.8 MIN) CPU UTILIZATION: STEP = 101.86%, TOTAL = 102.56% NSERCH= 18 ENERGY= -1733.6303670 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0001176 -0.0000034 2 C 6.0 0.0000000 -0.0000342 0.0000241 3 N 7.0 -0.0000091 -0.0000340 -0.0000634 4 N 7.0 0.0000091 -0.0000340 -0.0000634 5 H 1.0 -0.0000210 0.0000092 -0.0000056 6 H 1.0 0.0000210 0.0000092 -0.0000056 7 H 1.0 0.0000105 0.0000002 0.0000059 8 H 1.0 -0.0000105 0.0000002 0.0000059 9 NI 28.0 0.0000000 -0.0000341 0.0001056 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 90.0000000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.4368066 0.0000044 5 SYM.CRD. -2.1613688 -0.0000415 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.3596378 0.0000115 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.4949945 0.0000820 11 SYM.CRD. 0.9121810 -0.0000746 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. 1.8530219 0.0000011 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.1704675 -0.0000578 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.1110075 0.0000055 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0271881 -0.0000052 21 SYM.CRD. -0.4927897 -0.0000522 MAXIMUM GRADIENT = 0.0000820 RMS GRADIENT = 0.0000311 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** Method Proper, Urea, Nickel, Symmetry, RSURFACE COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0005745581 0.0029042381 C 6.0 0.0000000000 1.2183806346 0.0031681270 N 7.0 1.1617476706 1.9576174888 -0.0270729888 H 1.0 2.0146481414 1.4435424098 0.1034684899 H 1.0 1.1809792790 2.9464571557 0.1473139461 NI 28.0 0.0000000000 -0.0007255940 6.0029040973 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0005745581 0.0029042381 C 6.0 0.0000000000 1.2183806346 0.0031681270 N 7.0 -1.1617476706 1.9576174888 -0.0270729888 N 7.0 1.1617476706 1.9576174888 -0.0270729888 H 1.0 -2.0146481414 1.4435424098 0.1034684899 H 1.0 2.0146481414 1.4435424098 0.1034684899 H 1.0 -1.1809792790 2.9464571557 0.1473139461 H 1.0 1.1809792790 2.9464571557 0.1473139461 NI 28.0 0.0000000000 -0.0007255940 6.0029040973 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.5707963 90.0000000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3013198 1.2178061 4 STRETCH 2 3 2.6027800 1.3773320 5 STRETCH 2 4 2.6027800 1.3773320 6 STRETCH 3 5 1.8979788 1.0043672 7 STRETCH 3 7 1.8978199 1.0042831 8 STRETCH 4 6 1.8979788 1.0043672 9 STRETCH 4 8 1.8978199 1.0042831 10 BEND 1 2 3 2.1373315 122.4600748 11 BEND 1 2 4 2.1373315 122.4600748 12 BEND 2 3 5 2.0249558 116.0214183 13 BEND 2 3 7 2.1421876 122.7383076 14 BEND 2 4 6 2.0249558 116.0214183 15 BEND 2 4 8 2.1421876 122.7383076 16 BEND 3 2 4 2.0074467 115.0182253 17 BEND 5 3 7 2.0545870 117.7191644 18 BEND 6 4 8 2.0545870 117.7191644 19 TORSION 1 2 3 5 0.1702512 9.7546732 20 TORSION 1 2 4 6 -0.1702512 -9.7546732 21 TORSION 3 2 1 9 -1.5969589 -91.4990078 22 TORSION 3 2 4 8 0.2569267 14.7208156 23 TORSION 4 2 1 9 1.5969589 91.4990078 24 TORSION 4 2 3 7 -0.2569267 -14.7208156 25 PLA.BEND 1 2 3 7 -0.1753088 -10.0444555 26 PLA.BEND 1 2 4 8 0.1753088 10.0444555 27 PLA.BEND 3 2 4 6 -0.1100808 -6.3071643 28 PLA.BEND 4 2 3 5 0.1100808 6.3071643 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2178061 * 2.2760873 * 2.2760873 * 2 C 1.2178061 * 0.0000000 1.3773320 * 1.3773320 * 3 N 2.2760873 * 1.3773320 * 0.0000000 2.3234953 * 4 N 2.2760873 * 1.3773320 * 2.3234953 * 0.0000000 5 H 2.4801364 * 2.0296712 * 1.0043672 * 3.2203734 6 H 2.4801364 * 2.0296712 * 3.2203734 1.0043672 * 7 H 3.1770726 2.0980321 * 1.0042831 * 2.5488398 * 8 H 3.1770726 2.0980321 * 2.5488398 * 1.0042831 * 9 NI 6.0000000 6.1223404 6.4455713 6.4455713 H H H H 1 O 2.4801364 * 2.4801364 * 3.1770726 3.1770726 2 C 2.0296712 * 2.0296712 * 2.0980321 * 2.0980321 * 3 N 1.0043672 * 3.2203734 1.0042831 * 2.5488398 * 4 N 3.2203734 1.0043672 * 2.5488398 * 1.0042831 * 5 H 0.0000000 4.0292963 1.7192088 * 3.5316724 6 H 4.0292963 0.0000000 3.5316724 1.7192088 * 7 H 1.7192088 * 3.5316724 0.0000000 2.3619586 * 8 H 3.5316724 1.7192088 * 2.3619586 * 0.0000000 9 NI 6.3990669 6.3990669 6.6609710 6.6609710 NI 1 O 6.0000000 2 C 6.1223404 3 N 6.4455713 4 N 6.4455713 5 H 6.3990669 6 H 6.3990669 7 H 6.6609710 8 H 6.6609710 9 NI 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 199.3346750403 ELECTRONIC ENERGY = -1932.9650420225 TOTAL ENERGY = -1733.6303669822 SPIN SZ = 0.000 S-SQUARED = 0.000 ------------------ MOLECULAR ORBITALS ------------------ **** ALPHA SET **** WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! 1 2 3 4 5 -299.7261 -35.6511 -31.0962 -31.0704 -31.0684 A' A' A' A' A'' 1 O 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 1 S 0.000000 0.000001 -0.000001 0.000001 0.000000 3 O 1 S -0.000001 -0.000032 0.000028 -0.000036 0.000000 4 O 1 S 0.000002 0.000070 -0.000061 0.000077 0.000000 5 O 1 S 0.000000 -0.000018 0.000014 -0.000020 0.000000 6 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 1 Z 0.000000 0.000000 0.000001 0.000000 0.000000 9 O 1 X 0.000000 0.000000 0.000000 0.000000 -0.000002 10 O 1 Y 0.000000 0.000000 0.000001 -0.000004 0.000000 11 O 1 Z 0.000000 -0.000001 -0.000010 0.000006 0.000000 12 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000005 13 O 1 Y 0.000000 -0.000002 0.000000 0.000003 0.000000 14 O 1 Z 0.000000 0.000000 0.000012 -0.000008 0.000000 15 O 1 XX 0.000000 -0.000016 0.000014 -0.000018 0.000000 16 O 1 YY 0.000000 -0.000016 0.000014 -0.000018 0.000000 17 O 1 ZZ 0.000000 -0.000016 0.000014 -0.000018 0.000000 18 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 O XXX 0.000000 0.000000 0.000000 0.000000 0.000001 22 O YYY 0.000000 0.000000 0.000000 0.000001 0.000000 23 O ZZZ 0.000000 0.000001 0.000003 -0.000001 0.000000 24 O XXY 0.000000 0.000000 0.000000 0.000000 0.000000 25 O XXZ 0.000000 0.000000 0.000001 -0.000001 0.000000 26 O YYX 0.000000 0.000000 0.000000 0.000000 0.000000 27 O YYZ 0.000000 0.000000 0.000001 -0.000001 0.000000 28 O ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 29 O ZZY 0.000000 0.000000 0.000000 0.000001 0.000000 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 2 S 0.000000 0.000016 -0.000005 -0.000001 0.000000 34 C 2 S -0.000001 -0.000038 0.000010 0.000004 0.000000 35 C 2 S 0.000001 0.000023 -0.000006 -0.000005 0.000000 36 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 2 Z 0.000000 0.000000 -0.000001 0.000000 0.000000 39 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.000003 40 C 2 Y 0.000000 -0.000001 -0.000002 0.000001 0.000000 41 C 2 Z 0.000000 -0.000006 0.000015 -0.000010 0.000000 42 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.000018 43 C 2 Y 0.000000 -0.000004 0.000007 -0.000016 0.000000 44 C 2 Z 0.000000 0.000008 -0.000029 0.000020 0.000000 45 C 2 XX 0.000000 0.000008 -0.000002 -0.000001 0.000000 46 C 2 YY 0.000000 0.000008 -0.000002 -0.000001 0.000000 47 C 2 ZZ 0.000000 0.000008 -0.000003 -0.000001 0.000000 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 51 C XXX 0.000000 0.000000 0.000000 0.000000 0.000001 52 C YYY 0.000000 0.000000 0.000000 0.000000 0.000000 53 C ZZZ 0.000000 0.000002 -0.000005 0.000003 0.000000 54 C XXY 0.000000 -0.000001 0.000001 -0.000001 0.000000 55 C XXZ 0.000000 0.000001 -0.000002 0.000001 0.000000 56 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 57 C YYZ 0.000000 0.000001 -0.000001 0.000001 0.000000 58 C ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 59 C ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 60 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 62 N 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 63 N 3 S -0.000001 -0.000017 0.000008 0.000004 -0.000018 64 N 3 S 0.000001 0.000038 -0.000018 -0.000010 0.000040 65 N 3 S 0.000000 -0.000012 0.000005 0.000006 -0.000017 66 N 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 67 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 68 N 3 Z 0.000000 0.000000 0.000001 -0.000001 0.000000 69 N 3 X 0.000000 -0.000001 0.000002 -0.000002 0.000000 70 N 3 Y 0.000000 0.000000 0.000000 -0.000001 -0.000002 71 N 3 Z 0.000000 0.000001 -0.000010 0.000008 -0.000001 72 N 3 X 0.000000 0.000000 -0.000002 0.000005 -0.000002 73 N 3 Y 0.000000 0.000003 -0.000002 0.000005 0.000008 74 N 3 Z 0.000000 -0.000002 0.000014 -0.000009 0.000001 75 N 3 XX 0.000000 -0.000008 0.000004 0.000002 -0.000009 76 N 3 YY 0.000000 -0.000008 0.000004 0.000003 -0.000009 77 N 3 ZZ 0.000000 -0.000009 0.000004 0.000002 -0.000009 78 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 79 N 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 81 N XXX 0.000000 0.000001 -0.000001 0.000001 0.000000 82 N YYY 0.000000 0.000000 0.000000 0.000001 0.000000 83 N ZZZ 0.000000 0.000000 0.000003 -0.000002 0.000000 84 N XXY 0.000000 0.000000 0.000000 0.000000 0.000000 85 N XXZ 0.000000 0.000000 0.000001 -0.000001 0.000000 86 N YYX 0.000000 0.000000 0.000000 0.000000 0.000000 87 N YYZ 0.000000 0.000000 0.000001 -0.000001 0.000000 88 N ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 89 N ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 90 N XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 91 N 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 92 N 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 93 N 4 S -0.000001 -0.000017 0.000008 0.000004 0.000018 94 N 4 S 0.000001 0.000038 -0.000018 -0.000010 -0.000040 95 N 4 S 0.000000 -0.000012 0.000005 0.000006 0.000017 96 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 97 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000 98 N 4 Z 0.000000 0.000000 0.000001 -0.000001 0.000000 99 N 4 X 0.000000 0.000001 -0.000002 0.000002 0.000000 100 N 4 Y 0.000000 0.000000 0.000000 -0.000001 0.000002 101 N 4 Z 0.000000 0.000001 -0.000010 0.000008 0.000001 102 N 4 X 0.000000 0.000000 0.000002 -0.000005 -0.000002 103 N 4 Y 0.000000 0.000003 -0.000002 0.000005 -0.000008 104 N 4 Z 0.000000 -0.000002 0.000014 -0.000009 -0.000001 105 N 4 XX 0.000000 -0.000008 0.000004 0.000002 0.000009 106 N 4 YY 0.000000 -0.000008 0.000004 0.000003 0.000009 107 N 4 ZZ 0.000000 -0.000009 0.000004 0.000002 0.000009 108 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000 109 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 110 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 111 N XXX 0.000000 -0.000001 0.000001 -0.000001 0.000000 112 N YYY 0.000000 0.000000 0.000000 0.000001 0.000000 113 N ZZZ 0.000000 0.000000 0.000003 -0.000002 0.000000 114 N XXY 0.000000 0.000000 0.000000 0.000000 0.000000 115 N XXZ 0.000000 0.000000 0.000001 -0.000001 0.000000 116 N YYX 0.000000 0.000000 0.000000 0.000000 0.000000 117 N YYZ 0.000000 0.000000 0.000001 -0.000001 0.000000 118 N ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 119 N ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 120 N XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 121 H 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 122 H 5 S 0.000000 0.000000 0.000000 0.000000 0.000002 123 H 5 S 0.000000 0.000002 -0.000002 0.000002 -0.000002 124 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 125 H 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000 126 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 127 H 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 128 H 6 S 0.000000 0.000000 0.000000 0.000000 -0.000002 129 H 6 S 0.000000 0.000002 -0.000002 0.000002 0.000002 130 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 131 H 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000 132 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 133 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 134 H 7 S 0.000000 0.000000 0.000000 -0.000002 0.000000 135 H 7 S 0.000000 0.000000 -0.000001 0.000001 -0.000005 136 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000 137 H 7 Y 0.000000 0.000000 0.000000 0.000000 0.000000 138 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000 139 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 140 H 8 S 0.000000 0.000000 0.000000 -0.000002 0.000000 141 H 8 S 0.000000 0.000000 -0.000001 0.000001 0.000005 142 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000 143 H 8 Y 0.000000 0.000000 0.000000 0.000000 0.000000 144 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000 145 NI 9 S 0.199248 -0.064201 0.000000 0.000001 0.000000 146 NI 9 S 0.325594 -0.128947 0.000000 0.000002 0.000000 147 NI 9 S 0.404093 -0.219486 0.000000 0.000004 0.000000 148 NI 9 S 0.194056 -0.113039 0.000000 0.000002 0.000000 149 NI 9 S 0.013089 0.530251 -0.000001 -0.000011 0.000000 150 NI 9 S -0.002349 0.585425 0.000000 -0.000009 0.000000 151 NI 9 S 0.001426 0.078053 0.000001 -0.000002 0.000000 152 NI 9 S 0.000298 -0.004316 0.000017 -0.000013 0.000000 153 NI 9 S -0.000106 -0.005725 -0.000069 0.000052 0.000000 154 NI 9 S -0.000367 -0.013967 0.000082 -0.000061 0.000000 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.380068 156 NI 9 Y 0.000000 0.000004 0.281707 0.254959 0.000000 157 NI 9 Z 0.000000 0.000004 -0.254827 0.281852 0.000000 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.431216 159 NI 9 Y 0.000000 0.000005 0.319666 0.289274 0.000000 160 NI 9 Z 0.000000 0.000005 -0.289165 0.319787 0.000000 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.296388 162 NI 9 Y 0.000000 0.000005 0.220096 0.198834 0.000000 163 NI 9 Z 0.000000 0.000005 -0.199095 0.219807 0.000000 164 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.051905 165 NI 9 Y 0.000000 0.000001 0.038505 0.034829 0.000000 166 NI 9 Z 0.000000 0.000001 -0.034832 0.038503 0.000000 167 NI 9 X 0.000000 0.000000 0.000000 0.000000 -0.003483 168 NI 9 Y 0.000000 0.000000 -0.002619 -0.002339 0.000000 169 NI 9 Z 0.000000 0.000000 0.002369 -0.002586 0.000000 170 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.001811 171 NI 9 Y 0.000000 0.000000 0.001352 0.001214 0.000000 172 NI 9 Z 0.000000 0.000001 -0.001224 0.001344 0.000000 173 NI 9 X 0.000000 0.000000 0.000000 0.000000 -0.000774 174 NI 9 Y 0.000000 0.000000 -0.000565 -0.000520 0.000000 175 NI 9 Z 0.000000 -0.000001 0.000513 -0.000577 0.000000 176 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000249 177 NI 9 Y 0.000000 0.000000 0.000187 0.000167 0.000000 178 NI 9 Z 0.000000 0.000001 -0.000171 0.000185 0.000000 179 NI 9 XX -0.000491 -0.009559 -0.000001 0.000000 0.000000 180 NI 9 YY -0.000490 -0.009057 0.000000 0.000002 0.000000 181 NI 9 ZZ -0.000490 -0.009138 -0.000003 0.000002 0.000000 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000001 183 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000001 184 NI 9 YZ -0.000001 -0.000467 0.000000 0.000001 0.000000 185 NI 9 XX 0.000115 0.006074 0.000005 -0.000003 0.000000 186 NI 9 YY 0.000114 0.005865 0.000004 -0.000004 0.000000 187 NI 9 ZZ 0.000114 0.005899 0.000005 -0.000004 0.000000 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 190 NI 9 YZ 0.000001 0.000194 0.000000 -0.000001 0.000000 191 NI 9 XX 0.000108 0.004071 -0.000021 0.000015 0.000000 192 NI 9 YY 0.000108 0.004140 -0.000020 0.000016 0.000000 193 NI 9 ZZ 0.000108 0.004128 -0.000021 0.000015 0.000000 194 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 196 NI 9 YZ 0.000000 -0.000064 0.000000 0.000000 0.000000 6 7 8 9 10 -19.0823 -14.3397 -14.3396 -10.3028 -3.9008 A' A'' A' A' A' 1 O 1 S 0.549031 0.000000 -0.000003 -0.000108 0.000000 2 O 1 S 0.473077 0.000000 0.000029 -0.000105 -0.000001 3 O 1 S 0.048392 0.000000 -0.001295 0.000313 0.000040 4 O 1 S 0.026917 0.000000 0.002579 -0.000248 -0.000087 5 O 1 S 0.001307 0.000000 -0.000363 -0.000660 0.000025 6 O 1 X 0.000000 0.000010 0.000000 0.000000 0.000000 7 O 1 Y 0.001423 0.000000 -0.000083 0.000469 0.000000 8 O 1 Z 0.000002 0.000000 0.000001 -0.000001 0.000000 9 O 1 X 0.000000 0.000010 0.000000 0.000000 0.000000 10 O 1 Y 0.000200 0.000000 0.000110 -0.000479 -0.000001 11 O 1 Z -0.000001 0.000000 -0.000018 0.000010 0.000001 12 O 1 X 0.000000 -0.000231 0.000000 0.000000 0.000000 13 O 1 Y 0.000499 0.000000 -0.000111 -0.000277 0.000005 14 O 1 Z -0.000001 0.000000 0.000002 -0.000017 0.000001 15 O 1 XX -0.011009 0.000000 -0.000606 0.000044 0.000020 16 O 1 YY -0.012225 0.000000 -0.000836 0.000748 0.000020 17 O 1 ZZ -0.011037 0.000000 -0.000701 0.000132 0.000020 18 O 1 XY 0.000000 -0.000041 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000001 0.000000 0.000000 0.000000 20 O 1 YZ 0.000000 0.000000 -0.000005 -0.000001 0.000000 21 O XXX 0.000000 -0.000019 0.000000 0.000000 0.000000 22 O YYY -0.001988 0.000000 -0.000194 0.000508 0.000000 23 O ZZZ 0.000000 0.000000 0.000004 -0.000002 -0.000001 24 O XXY -0.000613 0.000000 0.000039 0.000162 0.000000 25 O XXZ 0.000000 0.000000 0.000002 -0.000002 0.000000 26 O YYX 0.000000 -0.000037 0.000000 0.000000 0.000000 27 O YYZ 0.000000 0.000000 0.000000 0.000000 0.000000 28 O ZZX 0.000000 -0.000043 0.000000 0.000000 0.000000 29 O ZZY -0.000640 0.000000 -0.000075 0.000255 0.000000 30 O XYZ 0.000000 0.000002 0.000000 0.000000 0.000000 31 C 2 S -0.000001 0.000000 -0.000022 0.575766 0.000000 32 C 2 S 0.000033 0.000000 0.000177 0.446895 0.000000 33 C 2 S -0.000055 0.000000 -0.000181 0.040489 -0.000025 34 C 2 S -0.000210 0.000000 -0.000484 0.051120 0.000059 35 C 2 S -0.001023 0.000000 -0.000196 -0.004987 -0.000043 36 C 2 X 0.000000 -0.000162 0.000000 0.000000 0.000000 37 C 2 Y -0.000367 0.000000 0.000079 0.000394 0.000000 38 C 2 Z -0.000001 0.000000 -0.000009 -0.000084 -0.000001 39 C 2 X 0.000000 0.000971 0.000000 0.000000 0.000000 40 C 2 Y 0.000795 0.000000 -0.000202 -0.000016 0.000000 41 C 2 Z 0.000006 0.000000 0.000055 -0.000014 0.000011 42 C 2 X 0.000000 0.000784 0.000000 0.000000 0.000000 43 C 2 Y 0.000272 0.000000 -0.000049 -0.000505 0.000002 44 C 2 Z 0.000009 0.000000 -0.000003 0.000050 -0.000015 45 C 2 XX -0.000074 0.000000 0.001724 -0.018104 -0.000013 46 C 2 YY 0.002312 0.000000 0.000846 -0.017681 -0.000012 47 C 2 ZZ -0.000167 0.000000 -0.000062 -0.017288 -0.000013 48 C 2 XY 0.000000 -0.001256 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000011 0.000000 0.000000 0.000000 50 C 2 YZ -0.000003 0.000000 -0.000013 0.000020 0.000000 51 C XXX 0.000000 -0.001200 0.000000 0.000000 0.000000 52 C YYY -0.002114 0.000000 -0.000095 0.000025 0.000000 53 C ZZZ -0.000003 0.000000 -0.000017 0.000038 -0.000003 54 C XXY 0.000281 0.000000 0.001447 -0.000920 0.000001 55 C XXZ 0.000001 0.000000 -0.000013 0.000054 -0.000001 56 C YYX 0.000000 -0.000733 0.000000 0.000000 0.000000 57 C YYZ -0.000006 0.000000 -0.000003 0.000029 -0.000001 58 C ZZX 0.000000 0.000048 0.000000 0.000000 0.000000 59 C ZZY 0.000109 0.000000 -0.000049 -0.000086 0.000000 60 C XYZ 0.000000 0.000018 0.000000 0.000000 0.000000 61 N 3 S -0.000001 0.394357 0.394354 -0.000065 0.000000 62 N 3 S 0.000003 0.327682 0.327708 -0.000043 -0.000001 63 N 3 S -0.000070 0.034092 0.033237 0.001077 0.000028 64 N 3 S 0.000082 0.023353 0.025195 -0.002485 -0.000064 65 N 3 S -0.000067 0.000216 -0.000770 0.000464 0.000023 66 N 3 X -0.000031 -0.000039 -0.000056 0.000331 0.000000 67 N 3 Y 0.000023 0.000058 0.000103 -0.000210 0.000000 68 N 3 Z -0.000002 0.000340 0.000342 0.000005 0.000000 69 N 3 X -0.000068 0.000504 0.000265 -0.000884 0.000001 70 N 3 Y 0.000050 -0.000177 -0.000323 0.000534 0.000000 71 N 3 Z 0.000008 0.000096 0.000054 0.000037 -0.000001 72 N 3 X 0.000010 0.000294 0.000030 0.000507 0.000002 73 N 3 Y -0.000152 -0.000349 -0.000084 -0.000252 -0.000004 74 N 3 Z -0.000015 -0.000034 -0.000022 -0.000073 0.000005 75 N 3 XX -0.000124 -0.009629 -0.010049 0.001233 0.000014 76 N 3 YY -0.000018 -0.009375 -0.009879 0.000787 0.000014 77 N 3 ZZ -0.000036 -0.008890 -0.009292 0.000527 0.000014 78 N 3 XY 0.000049 0.000217 0.000351 -0.000564 0.000000 79 N 3 XZ -0.000002 0.000020 0.000005 0.000019 0.000000 80 N 3 YZ 0.000000 -0.000019 -0.000022 -0.000019 0.000000 81 N XXX -0.000039 -0.000517 -0.000435 0.000645 -0.000001 82 N YYY -0.000094 -0.000027 0.000037 -0.000307 0.000000 83 N ZZZ -0.000004 -0.000185 -0.000175 0.000000 0.000000 84 N XXY 0.000080 0.000496 0.000592 -0.000428 0.000000 85 N XXZ -0.000002 -0.000147 -0.000145 0.000009 0.000000 86 N YYX 0.000016 -0.000205 -0.000270 0.000352 0.000000 87 N YYZ -0.000007 -0.000168 -0.000170 -0.000010 0.000000 88 N ZZX -0.000033 -0.000147 -0.000097 0.000166 0.000000 89 N ZZY -0.000022 0.000023 0.000107 -0.000114 0.000000 90 N XYZ 0.000004 -0.000005 -0.000003 -0.000013 0.000000 91 N 4 S -0.000001 -0.394357 0.394354 -0.000065 0.000000 92 N 4 S 0.000003 -0.327682 0.327708 -0.000043 -0.000001 93 N 4 S -0.000070 -0.034092 0.033237 0.001077 0.000028 94 N 4 S 0.000082 -0.023353 0.025195 -0.002485 -0.000064 95 N 4 S -0.000067 -0.000216 -0.000770 0.000464 0.000023 96 N 4 X 0.000031 -0.000039 0.000056 -0.000331 0.000000 97 N 4 Y 0.000023 -0.000058 0.000103 -0.000210 0.000000 98 N 4 Z -0.000002 -0.000340 0.000342 0.000005 0.000000 99 N 4 X 0.000068 0.000504 -0.000265 0.000884 -0.000001 100 N 4 Y 0.000050 0.000177 -0.000323 0.000534 0.000000 101 N 4 Z 0.000008 -0.000096 0.000054 0.000037 -0.000001 102 N 4 X -0.000010 0.000294 -0.000030 -0.000507 -0.000002 103 N 4 Y -0.000152 0.000349 -0.000084 -0.000252 -0.000004 104 N 4 Z -0.000015 0.000034 -0.000022 -0.000073 0.000005 105 N 4 XX -0.000124 0.009629 -0.010049 0.001233 0.000014 106 N 4 YY -0.000018 0.009375 -0.009879 0.000787 0.000014 107 N 4 ZZ -0.000036 0.008890 -0.009292 0.000527 0.000014 108 N 4 XY -0.000049 0.000217 -0.000351 0.000564 0.000000 109 N 4 XZ 0.000002 0.000020 -0.000005 -0.000019 0.000000 110 N 4 YZ 0.000000 0.000019 -0.000022 -0.000019 0.000000 111 N XXX 0.000039 -0.000517 0.000435 -0.000645 0.000001 112 N YYY -0.000094 0.000027 0.000037 -0.000307 0.000000 113 N ZZZ -0.000004 0.000185 -0.000175 0.000000 0.000000 114 N XXY 0.000080 -0.000496 0.000592 -0.000428 0.000000 115 N XXZ -0.000002 0.000147 -0.000145 0.000009 0.000000 116 N YYX -0.000016 -0.000205 0.000270 -0.000352 0.000000 117 N YYZ -0.000007 0.000168 -0.000170 -0.000010 0.000000 118 N ZZX 0.000033 -0.000147 0.000097 -0.000166 0.000000 119 N ZZY -0.000022 -0.000023 0.000107 -0.000114 0.000000 120 N XYZ -0.000004 -0.000005 0.000003 0.000013 0.000000 121 H 5 S 0.000031 0.000332 0.000316 0.000045 0.000000 122 H 5 S -0.000042 0.000182 0.000131 -0.000154 0.000000 123 H 5 S 0.000050 0.000195 0.000002 0.000371 -0.000002 124 H 5 X 0.000016 0.000399 0.000355 -0.000020 0.000000 125 H 5 Y -0.000002 0.000249 0.000255 -0.000033 0.000000 126 H 5 Z -0.000004 -0.000051 -0.000038 0.000011 0.000000 127 H 6 S 0.000031 -0.000332 0.000316 0.000045 0.000000 128 H 6 S -0.000042 -0.000182 0.000131 -0.000154 0.000000 129 H 6 S 0.000050 -0.000195 0.000002 0.000371 -0.000002 130 H 6 X -0.000016 0.000399 -0.000355 0.000020 0.000000 131 H 6 Y -0.000002 -0.000249 0.000255 -0.000033 0.000000 132 H 6 Z -0.000004 0.000051 -0.000038 0.000011 0.000000 133 H 7 S 0.000025 0.000311 0.000326 0.000045 0.000000 134 H 7 S 0.000024 0.000153 0.000297 -0.000096 -0.000001 135 H 7 S 0.000035 0.000225 0.000038 0.000332 0.000000 136 H 7 X -0.000018 -0.000031 0.000031 0.000027 0.000000 137 H 7 Y -0.000014 -0.000435 -0.000460 -0.000012 0.000000 138 H 7 Z -0.000006 -0.000064 -0.000071 0.000010 0.000000 139 H 8 S 0.000025 -0.000311 0.000326 0.000045 0.000000 140 H 8 S 0.000024 -0.000153 0.000297 -0.000096 -0.000001 141 H 8 S 0.000035 -0.000225 0.000038 0.000332 0.000000 142 H 8 X 0.000018 -0.000031 -0.000031 -0.000027 0.000000 143 H 8 Y -0.000014 0.000435 -0.000460 -0.000012 0.000000 144 H 8 Z -0.000006 0.000064 -0.000071 0.000010 0.000000 145 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.024450 146 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.050878 147 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.087927 148 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.055461 149 NI 9 S -0.000002 0.000000 -0.000001 -0.000003 -0.330136 150 NI 9 S 0.000000 0.000000 0.000000 0.000000 -0.467723 151 NI 9 S 0.000008 0.000000 0.000002 0.000011 0.646653 152 NI 9 S 0.000083 0.000000 0.000018 0.000098 0.528255 153 NI 9 S -0.000322 0.000000 -0.000063 -0.000361 0.049610 154 NI 9 S 0.000392 0.000000 0.000080 0.000454 0.031359 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 156 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000006 157 NI 9 Z 0.000000 0.000000 0.000000 0.000000 -0.000010 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 159 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000007 160 NI 9 Z 0.000000 0.000000 0.000000 0.000000 -0.000013 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 162 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000005 163 NI 9 Z 0.000001 0.000000 0.000000 0.000001 -0.000006 164 NI 9 X 0.000000 -0.000001 0.000000 0.000000 0.000000 165 NI 9 Y 0.000000 0.000000 0.000000 0.000001 0.000022 166 NI 9 Z -0.000002 0.000000 0.000000 -0.000001 0.000028 167 NI 9 X 0.000000 0.000001 0.000000 0.000000 0.000000 168 NI 9 Y 0.000000 0.000000 0.000000 -0.000001 0.000017 169 NI 9 Z 0.000003 0.000000 0.000001 0.000003 0.000034 170 NI 9 X 0.000000 -0.000002 0.000000 0.000000 0.000000 171 NI 9 Y 0.000000 0.000000 0.000001 0.000002 -0.000002 172 NI 9 Z -0.000006 0.000000 -0.000001 -0.000005 0.000012 173 NI 9 X 0.000000 0.000003 0.000000 0.000000 0.000000 174 NI 9 Y 0.000001 0.000000 -0.000001 -0.000003 0.000008 175 NI 9 Z 0.000008 0.000000 0.000001 0.000006 0.000008 176 NI 9 X 0.000000 -0.000002 0.000000 0.000000 0.000000 177 NI 9 Y 0.000000 0.000000 0.000001 0.000002 -0.000001 178 NI 9 Z -0.000006 0.000000 -0.000001 -0.000004 -0.000002 179 NI 9 XX -0.000010 0.000000 -0.000003 -0.000015 0.020132 180 NI 9 YY -0.000010 0.000000 -0.000003 -0.000015 0.025123 181 NI 9 ZZ -0.000010 0.000000 -0.000003 -0.000015 0.024430 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 184 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 -0.003921 185 NI 9 XX 0.000021 0.000000 0.000004 0.000020 -0.012063 186 NI 9 YY 0.000021 0.000000 0.000004 0.000020 -0.012066 187 NI 9 ZZ 0.000020 0.000000 0.000004 0.000020 -0.012006 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 190 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 0.000403 191 NI 9 XX -0.000100 0.000000 -0.000020 -0.000116 -0.009498 192 NI 9 YY -0.000100 0.000000 -0.000020 -0.000116 -0.009424 193 NI 9 ZZ -0.000099 0.000000 -0.000020 -0.000116 -0.009452 194 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000001 0.000000 0.000000 0.000000 196 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 -0.000158 11 12 13 14 15 -2.5117 -2.4847 -2.4803 -1.0460 -0.9232 A' A' A'' A' A' 1 O 1 S 0.000000 0.000000 0.000000 -0.092434 -0.065538 2 O 1 S -0.000002 0.000003 0.000000 -0.154277 -0.109508 3 O 1 S 0.000079 -0.000107 0.000000 0.031096 0.010727 4 O 1 S -0.000172 0.000234 0.000000 0.448102 0.351595 5 O 1 S 0.000046 -0.000072 0.000000 0.200516 0.141157 6 O 1 X 0.000000 0.000000 0.000001 0.000000 0.000000 7 O 1 Y 0.000000 0.000001 0.000000 0.118367 0.061118 8 O 1 Z 0.000003 -0.000002 0.000000 0.000083 0.000130 9 O 1 X 0.000000 0.000000 -0.000008 0.000000 0.000000 10 O 1 Y 0.000006 -0.000015 0.000000 0.054080 0.025276 11 O 1 Z -0.000040 0.000025 0.000000 0.000190 -0.000078 12 O 1 X 0.000000 0.000000 0.000022 0.000000 0.000000 13 O 1 Y -0.000006 0.000016 0.000000 0.008612 -0.005373 14 O 1 Z 0.000061 -0.000040 0.000000 -0.000097 0.000450 15 O 1 XX 0.000039 -0.000053 0.000000 -0.022170 -0.020885 16 O 1 YY 0.000040 -0.000055 0.000000 -0.003034 -0.010391 17 O 1 ZZ 0.000039 -0.000053 0.000000 -0.021542 -0.019490 18 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 YZ -0.000001 0.000000 0.000000 -0.000021 0.000008 21 O XXX 0.000000 0.000000 0.000002 0.000000 0.000000 22 O YYY -0.000001 0.000003 0.000000 0.006662 0.004760 23 O ZZZ 0.000010 -0.000006 0.000000 -0.000040 0.000044 24 O XXY -0.000001 0.000002 0.000000 -0.000699 -0.000076 25 O XXZ 0.000004 -0.000002 0.000000 -0.000007 0.000021 26 O YYX 0.000000 0.000000 0.000001 0.000000 0.000000 27 O YYZ 0.000004 -0.000003 0.000000 -0.000021 0.000029 28 O ZZX 0.000000 0.000000 0.000001 0.000000 0.000000 29 O ZZY -0.000001 0.000002 0.000000 -0.000869 0.000291 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000000 0.000000 0.000000 -0.082815 0.019068 32 C 2 S 0.000000 0.000000 0.000000 -0.126131 0.029251 33 C 2 S -0.000002 -0.000017 0.000000 0.068194 -0.009409 34 C 2 S 0.000002 0.000045 0.000000 0.269217 -0.079421 35 C 2 S 0.000004 -0.000046 0.000000 0.044731 0.005113 36 C 2 X 0.000000 0.000000 0.000001 0.000000 0.000000 37 C 2 Y 0.000001 -0.000001 0.000000 -0.100426 -0.197009 38 C 2 Z -0.000004 0.000003 0.000000 -0.000781 0.000130 39 C 2 X 0.000000 0.000000 -0.000015 0.000000 0.000000 40 C 2 Y -0.000011 0.000006 0.000000 -0.031002 -0.082807 41 C 2 Z 0.000061 -0.000046 0.000000 0.000891 -0.000013 42 C 2 X 0.000000 0.000000 -0.000081 0.000000 0.000000 43 C 2 Y 0.000038 -0.000081 0.000000 -0.012315 -0.005649 44 C 2 Z -0.000144 0.000106 0.000000 0.000268 0.000145 45 C 2 XX -0.000002 -0.000008 0.000000 0.007631 -0.017822 46 C 2 YY -0.000002 -0.000007 0.000000 0.035601 0.014970 47 C 2 ZZ -0.000002 -0.000008 0.000000 -0.009575 0.003497 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 2 YZ 0.000000 0.000000 0.000000 -0.000005 0.000032 51 C XXX 0.000000 0.000000 0.000002 0.000000 0.000000 52 C YYY 0.000002 -0.000004 0.000000 -0.005756 -0.000471 53 C ZZZ -0.000017 0.000013 0.000000 -0.000103 0.000002 54 C XXY 0.000002 -0.000002 0.000000 0.008586 0.000551 55 C XXZ -0.000006 0.000004 0.000000 -0.000229 0.000164 56 C YYX 0.000000 0.000000 0.000001 0.000000 0.000000 57 C YYZ -0.000005 0.000004 0.000000 -0.000109 -0.000098 58 C ZZX 0.000000 0.000000 0.000001 0.000000 0.000000 59 C ZZY 0.000001 -0.000002 0.000000 0.002872 0.005236 60 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 3 S 0.000000 0.000000 0.000000 -0.035574 0.070105 62 N 3 S 0.000000 -0.000001 0.000002 -0.057444 0.113680 63 N 3 S 0.000018 0.000026 -0.000062 0.016657 -0.032835 64 N 3 S -0.000039 -0.000059 0.000140 0.148239 -0.303508 65 N 3 S 0.000009 0.000036 -0.000068 0.077798 -0.155063 66 N 3 X -0.000001 0.000001 0.000000 0.026487 -0.028894 67 N 3 Y 0.000000 0.000001 0.000001 -0.023336 -0.006425 68 N 3 Z 0.000004 -0.000003 0.000000 0.005378 -0.013953 69 N 3 X 0.000010 -0.000011 -0.000001 0.016684 -0.012339 70 N 3 Y 0.000001 -0.000005 -0.000006 -0.011450 -0.005861 71 N 3 Z -0.000044 0.000034 -0.000004 0.003619 -0.008709 72 N 3 X -0.000014 0.000027 -0.000007 0.007784 -0.003471 73 N 3 Y -0.000006 0.000022 0.000035 0.000537 -0.002287 74 N 3 Z 0.000067 -0.000049 0.000004 0.000706 -0.002259 75 N 3 XX 0.000009 0.000013 -0.000031 0.000762 -0.005262 76 N 3 YY 0.000009 0.000014 -0.000031 0.001610 -0.000028 77 N 3 ZZ 0.000009 0.000013 -0.000031 -0.006256 0.010733 78 N 3 XY 0.000000 0.000000 0.000000 -0.002394 0.000185 79 N 3 XZ -0.000001 0.000001 0.000000 -0.000068 0.000391 80 N 3 YZ 0.000000 0.000000 0.000000 0.000169 -0.001213 81 N XXX -0.000002 0.000002 0.000001 -0.001159 -0.003071 82 N YYY 0.000000 0.000003 0.000002 0.000250 -0.002660 83 N ZZZ 0.000012 -0.000009 0.000001 -0.000204 0.000264 84 N XXY 0.000000 0.000000 0.000001 -0.001254 0.003123 85 N XXZ 0.000004 -0.000003 0.000001 0.000192 -0.000719 86 N YYX -0.000001 0.000001 0.000000 0.000645 0.000661 87 N YYZ 0.000005 -0.000004 0.000000 0.000488 -0.001067 88 N ZZX -0.000001 0.000001 0.000000 -0.000974 0.000216 89 N ZZY 0.000000 0.000001 0.000001 0.000575 0.000506 90 N XYZ 0.000000 0.000000 0.000000 0.000153 -0.000210 91 N 4 S 0.000000 0.000000 0.000000 -0.035574 0.070105 92 N 4 S 0.000000 -0.000001 -0.000002 -0.057444 0.113680 93 N 4 S 0.000018 0.000026 0.000062 0.016657 -0.032835 94 N 4 S -0.000039 -0.000059 -0.000140 0.148239 -0.303508 95 N 4 S 0.000009 0.000036 0.000068 0.077798 -0.155063 96 N 4 X 0.000001 -0.000001 0.000000 -0.026487 0.028894 97 N 4 Y 0.000000 0.000001 -0.000001 -0.023336 -0.006425 98 N 4 Z 0.000004 -0.000003 0.000000 0.005378 -0.013953 99 N 4 X -0.000010 0.000011 -0.000001 -0.016684 0.012339 100 N 4 Y 0.000001 -0.000005 0.000006 -0.011450 -0.005861 101 N 4 Z -0.000044 0.000034 0.000004 0.003619 -0.008709 102 N 4 X 0.000014 -0.000027 -0.000007 -0.007784 0.003471 103 N 4 Y -0.000006 0.000022 -0.000035 0.000537 -0.002287 104 N 4 Z 0.000067 -0.000049 -0.000004 0.000706 -0.002259 105 N 4 XX 0.000009 0.000013 0.000031 0.000762 -0.005262 106 N 4 YY 0.000009 0.000014 0.000031 0.001610 -0.000028 107 N 4 ZZ 0.000009 0.000013 0.000031 -0.006256 0.010733 108 N 4 XY 0.000000 0.000000 0.000000 0.002394 -0.000185 109 N 4 XZ 0.000001 -0.000001 0.000000 0.000068 -0.000391 110 N 4 YZ 0.000000 0.000000 0.000000 0.000169 -0.001213 111 N XXX 0.000002 -0.000002 0.000001 0.001159 0.003071 112 N YYY 0.000000 0.000003 -0.000002 0.000250 -0.002660 113 N ZZZ 0.000012 -0.000009 -0.000001 -0.000204 0.000264 114 N XXY 0.000000 0.000000 -0.000001 -0.001254 0.003123 115 N XXZ 0.000004 -0.000003 -0.000001 0.000192 -0.000719 116 N YYX 0.000001 -0.000001 0.000000 -0.000645 -0.000661 117 N YYZ 0.000005 -0.000004 0.000000 0.000488 -0.001067 118 N ZZX 0.000001 -0.000001 0.000000 0.000974 -0.000216 119 N ZZY 0.000000 0.000001 -0.000001 0.000575 0.000506 120 N XYZ 0.000000 0.000000 0.000000 -0.000153 0.000210 121 H 5 S 0.000001 -0.000001 -0.000001 0.020119 -0.042237 122 H 5 S -0.000001 0.000002 0.000009 0.016500 -0.035520 123 H 5 S -0.000010 0.000013 -0.000010 0.002163 -0.001635 124 H 5 X 0.000001 -0.000001 0.000000 0.003464 -0.005066 125 H 5 Y 0.000000 0.000000 0.000000 0.000705 -0.003405 126 H 5 Z 0.000000 0.000000 0.000000 -0.000427 0.000659 127 H 6 S 0.000001 -0.000001 0.000001 0.020119 -0.042237 128 H 6 S -0.000001 0.000002 -0.000009 0.016500 -0.035520 129 H 6 S -0.000010 0.000013 0.000010 0.002163 -0.001635 130 H 6 X -0.000001 0.000001 0.000000 -0.003464 0.005066 131 H 6 Y 0.000000 0.000000 0.000000 0.000705 -0.003405 132 H 6 Z 0.000000 0.000000 0.000000 -0.000427 0.000659 133 H 7 S 0.000001 0.000001 0.000000 0.017312 -0.053538 134 H 7 S -0.000001 -0.000009 -0.000001 0.011673 -0.043761 135 H 7 S -0.000007 0.000006 -0.000022 0.000813 -0.004152 136 H 7 X 0.000000 0.000000 0.000000 0.000442 -0.001775 137 H 7 Y 0.000000 0.000001 0.000000 -0.002528 0.006784 138 H 7 Z 0.000000 0.000001 0.000000 -0.000370 0.000885 139 H 8 S 0.000001 0.000001 0.000000 0.017312 -0.053538 140 H 8 S -0.000001 -0.000009 0.000001 0.011673 -0.043761 141 H 8 S -0.000007 0.000006 0.000022 0.000813 -0.004152 142 H 8 X 0.000000 0.000000 0.000000 -0.000442 0.001775 143 H 8 Y 0.000000 0.000001 0.000000 -0.002528 0.006784 144 H 8 Z 0.000000 0.000001 0.000000 -0.000370 0.000885 145 NI 9 S 0.000001 -0.000002 0.000000 0.000000 0.000000 146 NI 9 S 0.000001 -0.000004 0.000000 0.000000 0.000000 147 NI 9 S 0.000002 -0.000006 0.000000 0.000000 0.000000 148 NI 9 S 0.000001 -0.000004 0.000000 0.000000 0.000000 149 NI 9 S -0.000008 0.000025 0.000000 0.000002 -0.000002 150 NI 9 S -0.000013 0.000029 0.000000 0.000000 0.000000 151 NI 9 S 0.000022 -0.000034 0.000000 -0.000007 0.000007 152 NI 9 S 0.000074 -0.000139 0.000000 0.000346 -0.000314 153 NI 9 S -0.000346 0.000243 0.000000 -0.001650 0.001504 154 NI 9 S 0.000400 -0.000218 0.000000 0.001887 -0.001710 155 NI 9 X 0.000000 0.000000 -0.150688 0.000000 0.000000 156 NI 9 Y -0.112121 -0.100985 0.000000 0.000000 0.000000 157 NI 9 Z 0.101241 -0.111840 0.000000 0.000000 0.000000 158 NI 9 X 0.000000 0.000000 -0.196619 0.000000 0.000000 159 NI 9 Y -0.146185 -0.131766 0.000000 0.000000 0.000000 160 NI 9 Z 0.132000 -0.145929 0.000000 0.000000 0.000000 161 NI 9 X 0.000000 0.000000 -0.064325 0.000000 0.000000 162 NI 9 Y -0.048515 -0.043124 0.000000 0.000000 0.000001 163 NI 9 Z 0.043808 -0.047761 0.000000 0.000001 -0.000001 164 NI 9 X 0.000000 0.000000 0.362376 0.000000 0.000000 165 NI 9 Y 0.270778 0.242797 0.000000 0.000001 -0.000002 166 NI 9 Z -0.244506 0.268899 0.000000 -0.000002 0.000002 167 NI 9 X 0.000000 0.000000 0.543831 0.000000 0.000000 168 NI 9 Y 0.405056 0.364617 0.000000 -0.000003 0.000006 169 NI 9 Z -0.365750 0.403809 0.000000 0.000006 -0.000006 170 NI 9 X 0.000000 0.000000 0.237348 0.000000 0.000000 171 NI 9 Y 0.172608 0.159036 0.000000 0.000007 -0.000013 172 NI 9 Z -0.155852 0.176123 0.000000 -0.000012 0.000013 173 NI 9 X 0.000000 0.000000 0.012163 0.000000 0.000000 174 NI 9 Y 0.009451 0.007987 0.000000 -0.000014 0.000025 175 NI 9 Z -0.008523 0.008835 0.000000 0.000022 -0.000025 176 NI 9 X 0.000000 0.000000 0.001658 0.000000 0.000000 177 NI 9 Y 0.001499 0.001095 0.000000 0.000014 -0.000025 178 NI 9 Z -0.001358 0.001218 0.000000 -0.000024 0.000025 179 NI 9 XX 0.000007 0.000001 0.000000 0.000007 -0.000008 180 NI 9 YY 0.000018 -0.000001 0.000000 0.000007 -0.000009 181 NI 9 ZZ -0.000016 0.000014 0.000000 0.000008 -0.000009 182 NI 9 XY 0.000000 0.000000 0.000010 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000018 0.000000 0.000000 184 NI 9 YZ 0.000009 0.000035 0.000000 0.000000 0.000001 185 NI 9 XX 0.000031 -0.000025 0.000000 0.000136 -0.000126 186 NI 9 YY 0.000029 -0.000031 0.000000 0.000136 -0.000126 187 NI 9 ZZ 0.000017 -0.000012 0.000000 0.000136 -0.000125 188 NI 9 XY 0.000000 0.000000 -0.000001 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000010 0.000000 0.000000 190 NI 9 YZ 0.000008 0.000011 0.000000 0.000001 -0.000001 191 NI 9 XX -0.000101 0.000054 0.000000 -0.000473 0.000429 192 NI 9 YY -0.000083 0.000061 0.000000 -0.000472 0.000428 193 NI 9 ZZ -0.000114 0.000063 0.000000 -0.000470 0.000425 194 NI 9 XY 0.000000 0.000000 0.000007 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000005 0.000000 0.000000 196 NI 9 YZ -0.000003 0.000009 0.000000 -0.000003 0.000004 16 17 18 19 20 -0.8856 -0.6237 -0.5606 -0.5483 -0.4802 A'' A' A'' A' A'' 1 O 1 S 0.000000 0.029104 0.000000 -0.030453 0.000000 2 O 1 S 0.000000 0.049176 0.000000 -0.051894 0.000000 3 O 1 S 0.000000 -0.006133 0.000000 0.007945 0.000000 4 O 1 S 0.000000 -0.162014 0.000000 0.165501 0.000000 5 O 1 S 0.000000 -0.092682 0.000000 0.150819 0.000000 6 O 1 X -0.024598 0.000000 0.102437 0.000000 -0.055711 7 O 1 Y 0.000000 0.036060 0.000000 -0.067647 0.000000 8 O 1 Z 0.000000 -0.004621 0.000000 0.003109 0.000000 9 O 1 X -0.011692 0.000000 0.065352 0.000000 -0.035065 10 O 1 Y 0.000000 0.023359 0.000000 -0.029247 0.000000 11 O 1 Z 0.000000 -0.002833 0.000000 0.003380 0.000000 12 O 1 X -0.002766 0.000000 0.022660 0.000000 -0.012489 13 O 1 Y 0.000000 0.018390 0.000000 -0.013942 0.000000 14 O 1 Z 0.000000 -0.003270 0.000000 -0.001254 0.000000 15 O 1 XX 0.000000 0.006534 0.000000 -0.007092 0.000000 16 O 1 YY 0.000000 0.007920 0.000000 -0.011662 0.000000 17 O 1 ZZ 0.000000 0.006371 0.000000 -0.004768 0.000000 18 O 1 XY -0.004202 0.000000 0.010916 0.000000 -0.005195 19 O 1 XZ -0.000021 0.000000 -0.000066 0.000000 0.000071 20 O 1 YZ 0.000000 -0.000582 0.000000 0.000252 0.000000 21 O XXX -0.000233 0.000000 -0.000413 0.000000 0.000632 22 O YYY 0.000000 -0.002085 0.000000 -0.002639 0.000000 23 O ZZZ 0.000000 -0.000024 0.000000 -0.000326 0.000000 24 O XXY 0.000000 -0.000732 0.000000 -0.000698 0.000000 25 O XXZ 0.000000 -0.000014 0.000000 -0.000155 0.000000 26 O YYX -0.001906 0.000000 0.003465 0.000000 -0.001551 27 O YYZ 0.000000 -0.000138 0.000000 -0.000075 0.000000 28 O ZZX -0.000082 0.000000 -0.000042 0.000000 -0.000031 29 O ZZY 0.000000 -0.000943 0.000000 -0.000517 0.000000 30 O XYZ -0.000012 0.000000 -0.000046 0.000000 0.000014 31 C 2 S 0.000000 -0.071451 0.000000 0.019248 0.000000 32 C 2 S 0.000000 -0.112178 0.000000 0.030217 0.000000 33 C 2 S 0.000000 0.048437 0.000000 -0.002310 0.000000 34 C 2 S 0.000000 0.305094 0.000000 -0.114168 0.000000 35 C 2 S 0.000000 0.076904 0.000000 -0.055953 0.000000 36 C 2 X -0.154802 0.000000 0.256330 0.000000 -0.206777 37 C 2 Y 0.000000 0.155533 0.000000 0.033047 0.000000 38 C 2 Z 0.000000 -0.015131 0.000000 0.007718 0.000000 39 C 2 X -0.063237 0.000000 0.141164 0.000000 -0.084997 40 C 2 Y 0.000000 0.080795 0.000000 0.043005 0.000000 41 C 2 Z 0.000000 -0.002611 0.000000 0.005247 0.000000 42 C 2 X -0.002171 0.000000 0.011723 0.000000 -0.018377 43 C 2 Y 0.000000 0.022618 0.000000 -0.038771 0.000000 44 C 2 Z 0.000000 0.003819 0.000000 0.000623 0.000000 45 C 2 XX 0.000000 0.012342 0.000000 -0.019246 0.000000 46 C 2 YY 0.000000 0.006967 0.000000 0.023046 0.000000 47 C 2 ZZ 0.000000 -0.005126 0.000000 0.006207 0.000000 48 C 2 XY -0.016388 0.000000 0.003439 0.000000 -0.024100 49 C 2 XZ 0.000213 0.000000 -0.001330 0.000000 0.001274 50 C 2 YZ 0.000000 -0.000592 0.000000 0.000748 0.000000 51 C XXX -0.001300 0.000000 0.000403 0.000000 0.004789 52 C YYY 0.000000 -0.005503 0.000000 0.000658 0.000000 53 C ZZZ 0.000000 -0.000295 0.000000 -0.000510 0.000000 54 C XXY 0.000000 0.005579 0.000000 -0.003733 0.000000 55 C XXZ 0.000000 -0.000598 0.000000 -0.000114 0.000000 56 C YYX -0.001744 0.000000 -0.001816 0.000000 -0.011059 57 C YYZ 0.000000 -0.000474 0.000000 0.000505 0.000000 58 C ZZX 0.002917 0.000000 -0.005934 0.000000 0.002634 59 C ZZY 0.000000 -0.003776 0.000000 -0.002727 0.000000 60 C XYZ -0.000026 0.000000 -0.000354 0.000000 0.000039 61 N 3 S -0.085321 0.023057 -0.005853 0.004064 -0.007024 62 N 3 S -0.138380 0.038064 -0.009415 0.006138 -0.011849 63 N 3 S 0.031424 -0.014247 -0.010759 0.018423 0.006280 64 N 3 S 0.393234 -0.099584 0.055831 -0.066833 0.029368 65 N 3 S 0.189501 -0.086875 0.039915 -0.004621 0.030338 66 N 3 X -0.006020 0.223701 -0.079435 0.107346 0.272876 67 N 3 Y -0.012377 -0.080259 0.252243 0.240925 0.094169 68 N 3 Z 0.018308 -0.024739 0.019535 0.009799 -0.009587 69 N 3 X -0.006663 0.132569 -0.036322 0.063278 0.168350 70 N 3 Y -0.001231 -0.043711 0.139921 0.146508 0.055741 71 N 3 Z 0.011342 -0.015552 0.012054 0.005041 -0.004692 72 N 3 X -0.004761 0.050550 -0.029432 0.052206 0.097073 73 N 3 Y 0.003961 -0.023747 0.066448 0.069734 0.021344 74 N 3 Z 0.002962 -0.008075 0.006743 0.002659 -0.006660 75 N 3 XX -0.003593 0.005244 -0.013379 0.004407 -0.007172 76 N 3 YY 0.000090 -0.008220 -0.002106 0.016441 0.008206 77 N 3 ZZ -0.016473 0.000745 -0.007293 0.010121 0.001237 78 N 3 XY -0.000561 -0.009279 0.005698 -0.003636 -0.012759 79 N 3 XZ -0.001300 0.003284 -0.000892 0.002800 0.004521 80 N 3 YZ 0.001057 -0.001273 0.005122 0.005203 0.002868 81 N XXX -0.000356 0.004542 -0.002687 0.003408 0.001042 82 N YYY 0.001224 -0.001198 0.006774 0.003206 0.001425 83 N ZZZ -0.000247 0.000629 -0.000531 -0.000190 0.000088 84 N XXY -0.004227 0.000103 0.003120 0.001982 0.000468 85 N XXZ 0.000847 -0.000985 0.000350 -0.000140 -0.000935 86 N YYX 0.000896 0.000768 -0.002706 0.001974 0.003673 87 N YYZ 0.001386 -0.000784 0.000818 0.000642 0.000189 88 N ZZX 0.000790 -0.002882 0.000123 -0.001128 -0.002530 89 N ZZY -0.000363 0.000703 -0.001721 -0.002663 -0.000498 90 N XYZ 0.000196 0.000414 -0.000327 -0.000277 0.000245 91 N 4 S 0.085321 0.023057 0.005853 0.004064 0.007024 92 N 4 S 0.138380 0.038064 0.009415 0.006138 0.011849 93 N 4 S -0.031424 -0.014247 0.010759 0.018423 -0.006280 94 N 4 S -0.393234 -0.099584 -0.055831 -0.066833 -0.029368 95 N 4 S -0.189501 -0.086875 -0.039915 -0.004621 -0.030338 96 N 4 X -0.006020 -0.223701 -0.079435 -0.107346 0.272876 97 N 4 Y 0.012377 -0.080259 -0.252243 0.240925 -0.094169 98 N 4 Z -0.018308 -0.024739 -0.019535 0.009799 0.009587 99 N 4 X -0.006663 -0.132569 -0.036322 -0.063278 0.168350 100 N 4 Y 0.001231 -0.043711 -0.139921 0.146508 -0.055741 101 N 4 Z -0.011342 -0.015552 -0.012054 0.005041 0.004692 102 N 4 X -0.004761 -0.050550 -0.029432 -0.052206 0.097073 103 N 4 Y -0.003961 -0.023747 -0.066448 0.069734 -0.021344 104 N 4 Z -0.002962 -0.008075 -0.006743 0.002659 0.006660 105 N 4 XX 0.003593 0.005244 0.013379 0.004407 0.007172 106 N 4 YY -0.000090 -0.008220 0.002106 0.016441 -0.008206 107 N 4 ZZ 0.016473 0.000745 0.007293 0.010121 -0.001237 108 N 4 XY -0.000561 0.009279 0.005698 0.003636 -0.012759 109 N 4 XZ -0.001300 -0.003284 -0.000892 -0.002800 0.004521 110 N 4 YZ -0.001057 -0.001273 -0.005122 0.005203 -0.002868 111 N XXX -0.000356 -0.004542 -0.002687 -0.003408 0.001042 112 N YYY -0.001224 -0.001198 -0.006774 0.003206 -0.001425 113 N ZZZ 0.000247 0.000629 0.000531 -0.000190 -0.000088 114 N XXY 0.004227 0.000103 -0.003120 0.001982 -0.000468 115 N XXZ -0.000847 -0.000985 -0.000350 -0.000140 0.000935 116 N YYX 0.000896 -0.000768 -0.002706 -0.001974 0.003673 117 N YYZ -0.001386 -0.000784 -0.000818 0.000642 -0.000189 118 N ZZX 0.000790 0.002882 0.000123 0.001128 -0.002530 119 N ZZY 0.000363 0.000703 0.001721 -0.002663 0.000498 120 N XYZ 0.000196 -0.000414 -0.000327 0.000277 0.000245 121 H 5 S 0.067086 -0.084653 -0.018750 -0.097191 -0.130508 122 H 5 S 0.055804 -0.087596 -0.026314 -0.104753 -0.164009 123 H 5 S 0.005282 -0.022076 -0.008522 -0.016818 -0.047905 124 H 5 X 0.007763 -0.004564 -0.005945 -0.008887 -0.007744 125 H 5 Y 0.004016 -0.008058 0.005897 -0.000646 -0.008050 126 H 5 Z -0.000814 0.000588 0.000773 0.001272 0.001523 127 H 6 S -0.067086 -0.084653 0.018750 -0.097191 0.130508 128 H 6 S -0.055804 -0.087596 0.026314 -0.104753 0.164009 129 H 6 S -0.005282 -0.022076 0.008522 -0.016818 0.047905 130 H 6 X 0.007763 0.004564 -0.005945 0.008887 -0.007744 131 H 6 Y -0.004016 -0.008058 -0.005897 -0.000646 0.008050 132 H 6 Z 0.000814 0.000588 -0.000773 0.001272 -0.001523 133 H 7 S 0.061371 -0.061100 0.116457 0.106504 0.050240 134 H 7 S 0.050983 -0.065928 0.135866 0.130303 0.068867 135 H 7 S 0.002520 -0.017419 0.031796 0.042775 0.025143 136 H 7 X -0.000100 0.005624 -0.001734 0.005177 0.006918 137 H 7 Y -0.007709 0.006153 -0.010651 -0.009350 -0.004223 138 H 7 Z -0.000989 0.000775 -0.001917 -0.001848 -0.001422 139 H 8 S -0.061371 -0.061100 -0.116457 0.106504 -0.050240 140 H 8 S -0.050983 -0.065928 -0.135866 0.130303 -0.068867 141 H 8 S -0.002520 -0.017419 -0.031796 0.042775 -0.025143 142 H 8 X -0.000100 -0.005624 -0.001734 -0.005177 0.006918 143 H 8 Y 0.007709 0.006153 0.010651 -0.009350 0.004223 144 H 8 Z 0.000989 0.000775 0.001917 -0.001848 0.001422 145 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 146 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 147 NI 9 S 0.000000 -0.000001 0.000000 -0.000002 0.000000 148 NI 9 S 0.000000 0.000000 0.000000 -0.000001 0.000000 149 NI 9 S 0.000000 -0.000004 0.000000 -0.000014 0.000000 150 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 151 NI 9 S 0.000000 0.000018 0.000000 0.000053 0.000000 152 NI 9 S 0.000000 -0.001059 0.000000 -0.001358 0.000000 153 NI 9 S 0.000000 0.005045 0.000000 0.006679 0.000000 154 NI 9 S 0.000000 -0.005785 0.000000 -0.007488 0.000000 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 156 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000000 157 NI 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000001 159 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000000 160 NI 9 Z 0.000000 0.000001 0.000000 0.000001 0.000000 161 NI 9 X 0.000001 0.000000 0.000000 0.000000 -0.000001 162 NI 9 Y 0.000000 0.000001 0.000000 0.000000 0.000000 163 NI 9 Z 0.000000 -0.000002 0.000000 -0.000003 0.000000 164 NI 9 X -0.000002 0.000000 0.000001 0.000000 0.000004 165 NI 9 Y 0.000000 -0.000002 0.000000 0.000001 0.000000 166 NI 9 Z 0.000000 0.000004 0.000000 0.000009 0.000000 167 NI 9 X 0.000005 0.000000 -0.000002 0.000000 -0.000011 168 NI 9 Y 0.000000 0.000004 0.000000 -0.000001 0.000000 169 NI 9 Z 0.000000 -0.000012 0.000000 -0.000022 0.000000 170 NI 9 X -0.000010 0.000000 0.000005 0.000000 0.000025 171 NI 9 Y 0.000000 -0.000009 0.000000 0.000003 0.000000 172 NI 9 Z 0.000000 0.000027 0.000000 0.000053 0.000000 173 NI 9 X 0.000020 0.000000 -0.000011 0.000000 -0.000053 174 NI 9 Y 0.000000 0.000018 0.000000 -0.000005 0.000000 175 NI 9 Z 0.000000 -0.000052 0.000000 -0.000106 0.000000 176 NI 9 X -0.000020 0.000000 0.000014 0.000000 0.000064 177 NI 9 Y 0.000000 -0.000018 0.000000 0.000004 0.000000 178 NI 9 Z 0.000000 0.000057 0.000000 0.000111 0.000000 179 NI 9 XX 0.000000 -0.000020 0.000000 -0.000067 0.000000 180 NI 9 YY 0.000000 -0.000020 0.000000 -0.000067 0.000000 181 NI 9 ZZ 0.000000 -0.000019 0.000000 -0.000070 0.000000 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000001 183 NI 9 XZ 0.000000 0.000000 -0.000002 0.000000 -0.000004 184 NI 9 YZ 0.000000 -0.000001 0.000000 0.000002 0.000000 185 NI 9 XX 0.000000 -0.000413 0.000000 -0.000582 0.000000 186 NI 9 YY 0.000000 -0.000413 0.000000 -0.000583 0.000000 187 NI 9 ZZ 0.000000 -0.000414 0.000000 -0.000577 0.000000 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ -0.000001 0.000000 0.000001 0.000000 0.000002 190 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 191 NI 9 XX 0.000000 0.001447 0.000000 0.001869 0.000000 192 NI 9 YY 0.000000 0.001449 0.000000 0.001874 0.000000 193 NI 9 ZZ 0.000000 0.001452 0.000000 0.001851 0.000000 194 NI 9 XY -0.000001 0.000000 -0.000001 0.000000 0.000004 195 NI 9 XZ 0.000003 0.000000 -0.000007 0.000000 -0.000014 196 NI 9 YZ 0.000000 -0.000002 0.000000 0.000004 0.000000 21 22 23 24 25 -0.4318 -0.4145 -0.2837 -0.2733 -0.2668 A' A' A'' A' A'' 1 O 1 S 0.012599 0.049411 0.000000 0.000191 0.000000 2 O 1 S 0.021346 0.082631 0.000000 0.000295 0.000000 3 O 1 S 0.001132 0.038430 0.000000 0.001298 0.000000 4 O 1 S -0.078196 -0.377967 0.000000 -0.002798 0.000000 5 O 1 S -0.068073 -0.271370 0.000000 -0.022338 0.000000 6 O 1 X 0.000000 0.000000 -0.160258 0.000000 0.458216 7 O 1 Y 0.084200 0.398539 0.000000 0.008990 0.000000 8 O 1 Z 0.225187 -0.053656 0.000000 0.384808 0.000000 9 O 1 X 0.000000 0.000000 -0.116434 0.000000 0.323845 10 O 1 Y 0.047624 0.217701 0.000000 -0.003524 0.000000 11 O 1 Z 0.154018 -0.037121 0.000000 0.278772 0.000000 12 O 1 X 0.000000 0.000000 -0.080288 0.000000 0.247674 13 O 1 Y 0.027178 0.151167 0.000000 0.009476 0.000000 14 O 1 Z 0.077852 -0.019210 0.000000 0.209199 0.000000 15 O 1 XX 0.003332 0.028412 0.000000 0.000653 0.000000 16 O 1 YY 0.008959 0.055632 0.000000 0.000904 0.000000 17 O 1 ZZ 0.003352 0.028563 0.000000 0.000861 0.000000 18 O 1 XY 0.000000 0.000000 -0.005523 0.000000 0.013021 19 O 1 XZ 0.000000 0.000000 -0.001995 0.000000 -0.000571 20 O 1 YZ 0.016019 -0.003524 0.000000 0.014020 0.000000 21 O XXX 0.000000 0.000000 0.001492 0.000000 -0.002452 22 O YYY 0.000966 0.006887 0.000000 0.001427 0.000000 23 O ZZZ -0.001119 0.000315 0.000000 -0.001678 0.000000 24 O XXY -0.000444 -0.001628 0.000000 0.000502 0.000000 25 O XXZ -0.000906 0.000227 0.000000 -0.001536 0.000000 26 O YYX 0.000000 0.000000 -0.000019 0.000000 0.000317 27 O YYZ 0.002754 -0.000589 0.000000 0.000418 0.000000 28 O ZZX 0.000000 0.000000 0.000394 0.000000 -0.000366 29 O ZZY -0.000288 -0.000519 0.000000 0.000555 0.000000 30 O XYZ 0.000000 0.000000 -0.000682 0.000000 -0.000239 31 C 2 S -0.012232 -0.030643 0.000000 0.002520 0.000000 32 C 2 S -0.019541 -0.048987 0.000000 0.004203 0.000000 33 C 2 S 0.013147 -0.023983 0.000000 -0.015652 0.000000 34 C 2 S 0.045015 0.263949 0.000000 0.021551 0.000000 35 C 2 S 0.025768 0.021631 0.000000 0.017177 0.000000 36 C 2 X 0.000000 0.000000 -0.020753 0.000000 -0.015425 37 C 2 Y -0.045299 -0.278458 0.000000 -0.011818 0.000000 38 C 2 Z 0.314811 -0.065987 0.000000 0.057389 0.000000 39 C 2 X 0.000000 0.000000 -0.026686 0.000000 0.105328 40 C 2 Y -0.022849 -0.134755 0.000000 -0.022289 0.000000 41 C 2 Z 0.198829 -0.044383 0.000000 0.060187 0.000000 42 C 2 X 0.000000 0.000000 -0.014519 0.000000 0.058669 43 C 2 Y 0.027977 0.080991 0.000000 -0.022142 0.000000 44 C 2 Z 0.050051 -0.014473 0.000000 0.057960 0.000000 45 C 2 XX 0.000042 -0.040102 0.000000 -0.008050 0.000000 46 C 2 YY 0.007439 0.005092 0.000000 -0.004601 0.000000 47 C 2 ZZ 0.001192 -0.025621 0.000000 -0.006406 0.000000 48 C 2 XY 0.000000 0.000000 0.020154 0.000000 -0.058976 49 C 2 XZ 0.000000 0.000000 -0.033975 0.000000 -0.011395 50 C 2 YZ -0.006121 0.002520 0.000000 -0.051876 0.000000 51 C XXX 0.000000 0.000000 0.005041 0.000000 -0.018677 52 C YYY -0.002316 -0.007797 0.000000 0.001356 0.000000 53 C ZZZ -0.009280 0.002311 0.000000 -0.005718 0.000000 54 C XXY 0.001252 0.001569 0.000000 0.000406 0.000000 55 C XXZ 0.004830 -0.000752 0.000000 -0.006793 0.000000 56 C YYX 0.000000 0.000000 -0.003242 0.000000 0.007562 57 C YYZ 0.011255 -0.002331 0.000000 0.007116 0.000000 58 C ZZX 0.000000 0.000000 0.002027 0.000000 -0.005276 59 C ZZY 0.000407 0.003903 0.000000 0.001559 0.000000 60 C XYZ 0.000000 0.000000 -0.006044 0.000000 -0.001904 61 N 3 S 0.007195 0.004995 0.014630 -0.006064 -0.015057 62 N 3 S 0.012129 0.008983 0.024185 -0.009943 -0.026496 63 N 3 S -0.006323 -0.024915 0.012311 -0.008784 0.038162 64 N 3 S -0.029797 0.025060 -0.119436 0.057737 0.007663 65 N 3 S -0.029984 -0.050415 -0.081648 0.023873 0.220339 66 N 3 X 0.004021 -0.039219 -0.007203 -0.011490 0.083602 67 N 3 Y 0.002259 0.088942 0.010754 0.015968 -0.086444 68 N 3 Z 0.190536 -0.033543 0.329609 -0.231362 0.116182 69 N 3 X 0.003701 -0.019006 -0.015242 -0.001857 0.086405 70 N 3 Y 0.000125 0.054344 0.008366 0.011597 -0.075654 71 N 3 Z 0.135339 -0.026500 0.247683 -0.172668 0.092742 72 N 3 X -0.004085 -0.038680 0.018580 -0.000225 0.054046 73 N 3 Y -0.009483 0.020073 -0.002238 0.039251 -0.041590 74 N 3 Z 0.086835 -0.013044 0.230088 -0.189443 0.087663 75 N 3 XX -0.003250 -0.018629 0.008088 -0.005993 0.015238 76 N 3 YY -0.001007 -0.003434 0.012123 -0.005163 0.008175 77 N 3 ZZ 0.001677 -0.011021 0.013510 -0.008551 0.016412 78 N 3 XY -0.000142 -0.002501 -0.001085 -0.000651 0.002971 79 N 3 XZ 0.009045 -0.002102 -0.000115 -0.000984 0.000581 80 N 3 YZ -0.005184 0.002844 -0.000730 -0.002468 -0.001491 81 N XXX -0.000835 -0.003930 0.002259 -0.000625 -0.005676 82 N YYY -0.000042 -0.000495 -0.000844 0.000850 0.004586 83 N ZZZ -0.004318 0.001047 -0.006576 0.004094 -0.002710 84 N XXY -0.000123 0.000677 -0.000991 0.001179 0.001571 85 N XXZ 0.003428 -0.000609 0.002017 -0.003007 0.000433 86 N YYX 0.000021 0.001443 0.001678 -0.000160 -0.004010 87 N YYZ 0.002731 -0.000238 0.003346 -0.001071 0.001168 88 N ZZX -0.000355 -0.000387 -0.000216 0.000271 -0.002709 89 N ZZY 0.000429 -0.000597 0.000856 -0.000841 0.001549 90 N XYZ -0.001131 -0.000016 0.000001 -0.001536 0.000599 91 N 4 S 0.007195 0.004995 -0.014630 -0.006064 0.015057 92 N 4 S 0.012129 0.008983 -0.024185 -0.009943 0.026496 93 N 4 S -0.006323 -0.024915 -0.012311 -0.008784 -0.038162 94 N 4 S -0.029797 0.025060 0.119436 0.057737 -0.007663 95 N 4 S -0.029984 -0.050415 0.081648 0.023873 -0.220339 96 N 4 X -0.004021 0.039219 -0.007203 0.011490 0.083602 97 N 4 Y 0.002259 0.088942 -0.010754 0.015968 0.086444 98 N 4 Z 0.190536 -0.033543 -0.329609 -0.231362 -0.116182 99 N 4 X -0.003701 0.019006 -0.015242 0.001857 0.086405 100 N 4 Y 0.000125 0.054344 -0.008366 0.011597 0.075654 101 N 4 Z 0.135339 -0.026500 -0.247683 -0.172668 -0.092742 102 N 4 X 0.004085 0.038680 0.018580 0.000225 0.054046 103 N 4 Y -0.009483 0.020073 0.002238 0.039251 0.041590 104 N 4 Z 0.086835 -0.013044 -0.230088 -0.189443 -0.087663 105 N 4 XX -0.003250 -0.018629 -0.008088 -0.005993 -0.015238 106 N 4 YY -0.001007 -0.003434 -0.012123 -0.005163 -0.008175 107 N 4 ZZ 0.001677 -0.011021 -0.013510 -0.008551 -0.016412 108 N 4 XY 0.000142 0.002501 -0.001085 0.000651 0.002971 109 N 4 XZ -0.009045 0.002102 -0.000115 0.000984 0.000581 110 N 4 YZ -0.005184 0.002844 0.000730 -0.002468 0.001491 111 N XXX 0.000835 0.003930 0.002259 0.000625 -0.005676 112 N YYY -0.000042 -0.000495 0.000844 0.000850 -0.004586 113 N ZZZ -0.004318 0.001047 0.006576 0.004094 0.002710 114 N XXY -0.000123 0.000677 0.000991 0.001179 -0.001571 115 N XXZ 0.003428 -0.000609 -0.002017 -0.003007 -0.000433 116 N YYX -0.000021 -0.001443 0.001678 0.000160 -0.004010 117 N YYZ 0.002731 -0.000238 -0.003346 -0.001071 -0.001168 118 N ZZX 0.000355 0.000387 -0.000216 -0.000271 -0.002709 119 N ZZY 0.000429 -0.000597 -0.000856 -0.000841 -0.001549 120 N XYZ 0.001131 0.000016 0.000001 0.001536 0.000599 121 H 5 S -0.000176 -0.018373 0.008122 -0.007569 0.002817 122 H 5 S -0.008457 -0.027036 0.007765 0.008083 -0.011911 123 H 5 S -0.007226 -0.029362 0.017655 0.008548 -0.017324 124 H 5 X 0.000028 -0.002047 0.000999 0.000669 0.000992 125 H 5 Y -0.000450 0.001297 -0.000152 0.000594 -0.000324 126 H 5 Z 0.006559 -0.000841 0.013394 -0.008028 0.004663 127 H 6 S -0.000176 -0.018373 -0.008122 -0.007569 -0.002817 128 H 6 S -0.008457 -0.027036 -0.007765 0.008083 0.011911 129 H 6 S -0.007226 -0.029362 -0.017655 0.008548 0.017324 130 H 6 X -0.000028 0.002047 0.000999 -0.000669 0.000992 131 H 6 Y -0.000450 0.001297 0.000152 0.000594 0.000324 132 H 6 Z 0.006559 -0.000841 -0.013394 -0.008028 -0.004663 133 H 7 S 0.008433 0.043263 0.022532 -0.007146 -0.028982 134 H 7 S 0.010521 0.071334 0.029000 -0.013501 -0.070524 135 H 7 S 0.001864 0.016930 0.019715 -0.016651 -0.035805 136 H 7 X 0.000633 -0.001460 -0.000587 -0.001036 0.002760 137 H 7 Y -0.001186 -0.003533 -0.002254 0.001972 0.002093 138 H 7 Z 0.006426 -0.002358 0.012765 -0.010342 0.005545 139 H 8 S 0.008433 0.043263 -0.022532 -0.007146 0.028982 140 H 8 S 0.010521 0.071334 -0.029000 -0.013501 0.070524 141 H 8 S 0.001864 0.016930 -0.019715 -0.016651 0.035805 142 H 8 X -0.000633 0.001460 -0.000587 0.001036 0.002760 143 H 8 Y -0.001186 -0.003533 0.002254 0.001972 -0.002093 144 H 8 Z 0.006426 -0.002358 -0.012765 -0.010342 -0.005545 145 NI 9 S -0.000001 0.000001 0.000000 -0.000003 0.000000 146 NI 9 S -0.000007 0.000003 0.000000 -0.000007 0.000000 147 NI 9 S 0.000019 -0.000007 0.000000 0.000001 0.000000 148 NI 9 S 0.000014 -0.000006 0.000000 0.000001 0.000000 149 NI 9 S 0.000219 -0.000095 0.000000 0.000120 0.000000 150 NI 9 S 0.000030 -0.000017 0.000000 0.000056 0.000000 151 NI 9 S -0.000769 0.000330 0.000000 -0.000375 0.000000 152 NI 9 S 0.013982 -0.005493 0.000000 0.001060 0.000000 153 NI 9 S -0.069907 0.027588 0.000000 -0.007043 0.000000 154 NI 9 S 0.077269 -0.030352 0.000000 0.006472 0.000000 155 NI 9 X 0.000000 0.000000 -0.000004 0.000000 0.000001 156 NI 9 Y 0.000002 0.000000 0.000000 -0.000003 0.000000 157 NI 9 Z -0.000007 0.000004 0.000000 -0.000009 0.000000 158 NI 9 X 0.000000 0.000000 -0.000010 0.000000 0.000002 159 NI 9 Y 0.000005 0.000000 0.000000 -0.000009 0.000000 160 NI 9 Z -0.000019 0.000009 0.000000 -0.000015 0.000000 161 NI 9 X 0.000000 0.000000 0.000013 0.000000 -0.000001 162 NI 9 Y -0.000006 -0.000001 0.000000 0.000015 0.000000 163 NI 9 Z 0.000027 -0.000010 0.000000 0.000005 0.000000 164 NI 9 X 0.000000 0.000000 -0.000029 0.000000 0.000002 165 NI 9 Y 0.000012 0.000004 0.000000 -0.000034 0.000000 166 NI 9 Z -0.000060 0.000021 0.000000 0.000003 0.000000 167 NI 9 X 0.000000 0.000000 0.000124 0.000000 -0.000018 168 NI 9 Y -0.000053 -0.000008 0.000000 0.000127 0.000000 169 NI 9 Z 0.000239 -0.000103 0.000000 0.000102 0.000000 170 NI 9 X 0.000000 0.000000 -0.000250 0.000000 0.000032 171 NI 9 Y 0.000107 0.000020 0.000000 -0.000268 0.000000 172 NI 9 Z -0.000492 0.000201 0.000000 -0.000142 0.000000 173 NI 9 X 0.000000 0.000000 0.000543 0.000000 -0.000073 174 NI 9 Y -0.000229 -0.000043 0.000000 0.000573 0.000000 175 NI 9 Z 0.001058 -0.000443 0.000000 0.000362 0.000000 176 NI 9 X 0.000000 0.000000 -0.000757 0.000000 0.000119 177 NI 9 Y 0.000313 0.000047 0.000000 -0.000751 0.000000 178 NI 9 Z -0.001408 0.000633 0.000000 -0.000754 0.000000 179 NI 9 XX 0.000870 -0.000358 0.000000 0.000233 0.000000 180 NI 9 YY 0.000910 -0.000375 0.000000 0.000244 0.000000 181 NI 9 ZZ 0.001029 -0.000451 0.000000 0.000698 0.000000 182 NI 9 XY 0.000000 0.000000 -0.000045 0.000000 0.000002 183 NI 9 XZ 0.000000 0.000000 0.000115 0.000000 -0.000037 184 NI 9 YZ -0.000080 0.000027 0.000000 -0.000043 0.000000 185 NI 9 XX 0.006297 -0.002509 0.000000 0.000863 0.000000 186 NI 9 YY 0.006314 -0.002520 0.000000 0.000878 0.000000 187 NI 9 ZZ 0.006301 -0.002521 0.000000 0.001042 0.000000 188 NI 9 XY 0.000000 0.000000 -0.000013 0.000000 0.000002 189 NI 9 XZ 0.000000 0.000000 0.000028 0.000000 -0.000012 190 NI 9 YZ -0.000021 0.000016 0.000000 -0.000046 0.000000 191 NI 9 XX -0.019149 0.007500 0.000000 -0.001446 0.000000 192 NI 9 YY -0.019120 0.007500 0.000000 -0.001462 0.000000 193 NI 9 ZZ -0.018780 0.007311 0.000000 -0.000974 0.000000 194 NI 9 XY 0.000000 0.000000 -0.000055 0.000000 -0.000003 195 NI 9 XZ 0.000000 0.000000 0.000171 0.000000 -0.000045 196 NI 9 YZ -0.000109 0.000002 0.000000 0.000079 0.000000 26 27 28 29 30 -0.1953 -0.1907 -0.1730 -0.1721 -0.1610 A' A'' A' A'' A' 1 O 1 S -0.000019 0.000000 -0.000012 0.000000 0.000102 2 O 1 S -0.000181 0.000000 -0.000118 0.000000 0.000551 3 O 1 S 0.004298 0.000000 0.002800 0.000000 -0.010632 4 O 1 S -0.009296 0.000000 -0.006061 0.000000 0.022732 5 O 1 S 0.004067 0.000000 0.002777 0.000000 -0.011094 6 O 1 X 0.000000 -0.000137 0.000000 0.000108 0.000000 7 O 1 Y -0.000105 0.000000 -0.000073 0.000000 0.000164 8 O 1 Z 0.000598 0.000000 0.000293 0.000000 -0.001555 9 O 1 X 0.000000 0.000359 0.000000 -0.000284 0.000000 10 O 1 Y 0.000490 0.000000 0.000355 0.000000 -0.000183 11 O 1 Z -0.000859 0.000000 -0.000228 0.000000 0.001150 12 O 1 X 0.000000 -0.001639 0.000000 0.001361 0.000000 13 O 1 Y -0.000760 0.000000 -0.000562 0.000000 -0.001248 14 O 1 Z 0.003138 0.000000 0.001244 0.000000 -0.006507 15 O 1 XX 0.002088 0.000000 0.001359 0.000000 -0.005136 16 O 1 YY 0.002157 0.000000 0.001405 0.000000 -0.005247 17 O 1 ZZ 0.002087 0.000000 0.001358 0.000000 -0.005117 18 O 1 XY 0.000000 -0.000002 0.000000 0.000002 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 YZ 0.000007 0.000000 0.000006 0.000000 -0.000047 21 O XXX 0.000000 -0.000097 0.000000 0.000076 0.000000 22 O YYY -0.000070 0.000000 -0.000050 0.000000 0.000011 23 O ZZZ 0.000244 0.000000 0.000077 0.000000 -0.000386 24 O XXY -0.000048 0.000000 -0.000032 0.000000 0.000045 25 O XXZ 0.000105 0.000000 0.000033 0.000000 -0.000168 26 O YYX 0.000000 -0.000032 0.000000 0.000025 0.000000 27 O YYZ 0.000122 0.000000 0.000042 0.000000 -0.000228 28 O ZZX 0.000000 -0.000046 0.000000 0.000036 0.000000 29 O ZZY -0.000050 0.000000 -0.000034 0.000000 0.000049 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000001 0.000000 0.000002 0.000000 0.000009 32 C 2 S -0.000011 0.000000 -0.000004 0.000000 0.000027 33 C 2 S 0.000032 0.000000 0.000318 0.000000 0.006658 34 C 2 S -0.000271 0.000000 -0.000899 0.000000 -0.015905 35 C 2 S 0.001614 0.000000 0.001587 0.000000 0.011041 36 C 2 X 0.000000 -0.000068 0.000000 0.000066 0.000000 37 C 2 Y 0.000094 0.000000 0.000059 0.000000 -0.000129 38 C 2 Z 0.000016 0.000000 0.000012 0.000000 -0.000540 39 C 2 X 0.000000 0.000722 0.000000 -0.000649 0.000000 40 C 2 Y -0.000332 0.000000 -0.000107 0.000000 -0.000030 41 C 2 Z 0.003111 0.000000 0.001416 0.000000 -0.009182 42 C 2 X 0.000000 0.006386 0.000000 -0.005633 0.000000 43 C 2 Y 0.005022 0.000000 0.003745 0.000000 -0.005434 44 C 2 Z -0.009314 0.000000 -0.004149 0.000000 0.023797 45 C 2 XX -0.000004 0.000000 0.000140 0.000000 0.003281 46 C 2 YY -0.000077 0.000000 0.000095 0.000000 0.003334 47 C 2 ZZ -0.000004 0.000000 0.000145 0.000000 0.003325 48 C 2 XY 0.000000 0.000009 0.000000 -0.000003 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 -0.000002 0.000000 50 C 2 YZ -0.000033 0.000000 -0.000014 0.000000 0.000065 51 C XXX 0.000000 -0.000051 0.000000 0.000055 0.000000 52 C YYY 0.000161 0.000000 0.000113 0.000000 -0.000017 53 C ZZZ -0.000660 0.000000 -0.000297 0.000000 0.001773 54 C XXY 0.000095 0.000000 0.000054 0.000000 -0.000169 55 C XXZ -0.000236 0.000000 -0.000104 0.000000 0.000662 56 C YYX 0.000000 -0.000046 0.000000 0.000041 0.000000 57 C YYZ -0.000206 0.000000 -0.000097 0.000000 0.000599 58 C ZZX 0.000000 -0.000024 0.000000 0.000025 0.000000 59 C ZZY 0.000063 0.000000 0.000039 0.000000 -0.000032 60 C XYZ 0.000000 0.000006 0.000000 -0.000005 0.000000 61 N 3 S -0.000016 0.000008 -0.000008 -0.000007 0.000102 62 N 3 S -0.000026 -0.000077 0.000007 0.000063 0.000387 63 N 3 S -0.000102 0.003017 -0.000753 -0.002485 -0.006900 64 N 3 S 0.000379 -0.006907 0.001787 0.005696 0.014945 65 N 3 S -0.000646 0.004220 -0.001290 -0.003555 -0.008535 66 N 3 X -0.000063 -0.000044 -0.000023 0.000032 0.000231 67 N 3 Y -0.000042 -0.000041 -0.000024 0.000044 -0.000003 68 N 3 Z 0.000205 0.000063 0.000075 -0.000027 -0.000887 69 N 3 X 0.000578 0.000100 0.000225 -0.000039 -0.001840 70 N 3 Y 0.000159 0.000313 0.000108 -0.000321 0.000461 71 N 3 Z -0.001730 0.000370 -0.000846 -0.000249 0.002457 72 N 3 X -0.001810 0.000233 -0.001125 -0.000315 0.002562 73 N 3 Y -0.001165 -0.002559 -0.000880 0.002360 0.000929 74 N 3 Z 0.003810 -0.000310 0.001722 0.000245 -0.008286 75 N 3 XX -0.000052 0.001499 -0.000368 -0.001235 -0.003341 76 N 3 YY -0.000083 0.001488 -0.000396 -0.001229 -0.003282 77 N 3 ZZ -0.000054 0.001473 -0.000371 -0.001211 -0.003361 78 N 3 XY -0.000005 0.000010 0.000003 -0.000011 0.000065 79 N 3 XZ -0.000024 -0.000003 -0.000012 0.000003 0.000032 80 N 3 YZ 0.000010 -0.000004 0.000001 0.000003 -0.000024 81 N XXX -0.000121 -0.000046 -0.000052 0.000030 0.000374 82 N YYY -0.000068 -0.000077 -0.000055 0.000075 -0.000093 83 N ZZZ 0.000395 -0.000077 0.000191 0.000053 -0.000573 84 N XXY 0.000001 -0.000038 -0.000004 0.000037 -0.000072 85 N XXZ 0.000162 -0.000030 0.000078 0.000021 -0.000248 86 N YYX -0.000052 -0.000021 -0.000021 0.000015 0.000161 87 N YYZ 0.000165 -0.000029 0.000078 0.000019 -0.000244 88 N ZZX -0.000056 -0.000013 -0.000021 0.000005 0.000203 89 N ZZY -0.000020 -0.000032 -0.000015 0.000033 -0.000064 90 N XYZ -0.000002 0.000001 0.000000 -0.000001 0.000017 91 N 4 S -0.000016 -0.000008 -0.000008 0.000007 0.000102 92 N 4 S -0.000026 0.000077 0.000007 -0.000063 0.000387 93 N 4 S -0.000102 -0.003017 -0.000753 0.002485 -0.006900 94 N 4 S 0.000379 0.006907 0.001787 -0.005696 0.014945 95 N 4 S -0.000646 -0.004220 -0.001290 0.003555 -0.008535 96 N 4 X 0.000063 -0.000044 0.000023 0.000032 -0.000231 97 N 4 Y -0.000042 0.000041 -0.000024 -0.000044 -0.000003 98 N 4 Z 0.000205 -0.000063 0.000075 0.000027 -0.000887 99 N 4 X -0.000578 0.000100 -0.000225 -0.000039 0.001840 100 N 4 Y 0.000159 -0.000313 0.000108 0.000321 0.000461 101 N 4 Z -0.001730 -0.000370 -0.000846 0.000249 0.002457 102 N 4 X 0.001810 0.000233 0.001125 -0.000315 -0.002562 103 N 4 Y -0.001165 0.002559 -0.000880 -0.002360 0.000929 104 N 4 Z 0.003810 0.000310 0.001722 -0.000245 -0.008286 105 N 4 XX -0.000052 -0.001499 -0.000368 0.001235 -0.003341 106 N 4 YY -0.000083 -0.001488 -0.000396 0.001229 -0.003282 107 N 4 ZZ -0.000054 -0.001473 -0.000371 0.001211 -0.003361 108 N 4 XY 0.000005 0.000010 -0.000003 -0.000011 -0.000065 109 N 4 XZ 0.000024 -0.000003 0.000012 0.000003 -0.000032 110 N 4 YZ 0.000010 0.000004 0.000001 -0.000003 -0.000024 111 N XXX 0.000121 -0.000046 0.000052 0.000030 -0.000374 112 N YYY -0.000068 0.000077 -0.000055 -0.000075 -0.000093 113 N ZZZ 0.000395 0.000077 0.000191 -0.000053 -0.000573 114 N XXY 0.000001 0.000038 -0.000004 -0.000037 -0.000072 115 N XXZ 0.000162 0.000030 0.000078 -0.000021 -0.000248 116 N YYX 0.000052 -0.000021 0.000021 0.000015 -0.000161 117 N YYZ 0.000165 0.000029 0.000078 -0.000019 -0.000244 118 N ZZX 0.000056 -0.000013 0.000021 0.000005 -0.000203 119 N ZZY -0.000020 0.000032 -0.000015 -0.000033 -0.000064 120 N XYZ 0.000002 0.000001 0.000000 -0.000001 -0.000017 121 H 5 S 0.000038 0.000045 0.000026 -0.000039 -0.000010 122 H 5 S -0.000187 -0.000488 -0.000205 0.000445 -0.000420 123 H 5 S -0.001357 0.000566 -0.000515 -0.000569 0.004847 124 H 5 X 0.000032 -0.000018 0.000008 0.000018 -0.000172 125 H 5 Y 0.000014 -0.000003 0.000004 0.000004 -0.000078 126 H 5 Z 0.000007 0.000006 0.000006 -0.000005 -0.000004 127 H 6 S 0.000038 -0.000045 0.000026 0.000039 -0.000010 128 H 6 S -0.000187 0.000488 -0.000205 -0.000445 -0.000420 129 H 6 S -0.001357 -0.000566 -0.000515 0.000569 0.004847 130 H 6 X -0.000032 -0.000018 -0.000008 0.000018 0.000172 131 H 6 Y 0.000014 0.000003 0.000004 -0.000004 -0.000078 132 H 6 Z 0.000007 -0.000006 0.000006 0.000005 -0.000004 133 H 7 S -0.000028 -0.000008 -0.000030 0.000006 0.000031 134 H 7 S 0.000261 0.000133 0.000305 -0.000077 -0.000215 135 H 7 S -0.000587 0.001842 -0.000389 -0.001852 0.002752 136 H 7 X -0.000001 -0.000007 0.000000 0.000006 -0.000007 137 H 7 Y -0.000036 0.000000 -0.000029 -0.000005 0.000135 138 H 7 Z -0.000004 -0.000005 -0.000005 0.000004 0.000004 139 H 8 S -0.000028 0.000008 -0.000030 -0.000006 0.000031 140 H 8 S 0.000261 -0.000133 0.000305 0.000077 -0.000215 141 H 8 S -0.000587 -0.001842 -0.000389 0.001852 0.002752 142 H 8 X 0.000001 -0.000007 0.000000 0.000006 0.000007 143 H 8 Y -0.000036 0.000000 -0.000029 0.000005 0.000135 144 H 8 Z -0.000004 0.000005 -0.000005 -0.000004 0.000004 145 NI 9 S -0.000017 0.000000 0.000034 0.000000 -0.003232 146 NI 9 S -0.000039 0.000000 0.000074 0.000000 -0.007585 147 NI 9 S -0.000034 0.000000 0.000117 0.000000 -0.006843 148 NI 9 S -0.000019 0.000000 0.000080 0.000000 -0.003980 149 NI 9 S 0.000453 0.000000 -0.000554 0.000000 0.086138 150 NI 9 S 0.000350 0.000000 -0.000694 0.000000 0.068406 151 NI 9 S -0.001363 0.000000 0.001360 0.000000 -0.258046 152 NI 9 S 0.008447 0.000000 -0.000252 0.000000 1.438908 153 NI 9 S -0.047284 0.000000 0.007336 0.000000 -8.212447 154 NI 9 S 0.052072 0.000000 -0.009508 0.000000 9.044930 155 NI 9 X 0.000000 0.000001 0.000000 0.000050 0.000000 156 NI 9 Y 0.000029 0.000000 -0.000035 0.000000 0.000086 157 NI 9 Z -0.000035 0.000000 -0.000044 0.000000 0.000061 158 NI 9 X 0.000000 0.000002 0.000000 0.000069 0.000000 159 NI 9 Y 0.000040 0.000000 -0.000048 0.000000 0.000125 160 NI 9 Z -0.000048 0.000000 -0.000062 0.000000 0.000088 161 NI 9 X 0.000000 -0.000001 0.000000 0.000011 0.000000 162 NI 9 Y 0.000006 0.000000 -0.000007 0.000000 -0.000001 163 NI 9 Z -0.000008 0.000000 -0.000009 0.000000 0.000003 164 NI 9 X 0.000000 0.000002 0.000000 -0.000118 0.000000 165 NI 9 Y -0.000067 0.000000 0.000081 0.000000 -0.000153 166 NI 9 Z 0.000083 0.000000 0.000102 0.000000 -0.000118 167 NI 9 X 0.000000 -0.000016 0.000000 -0.000276 0.000000 168 NI 9 Y -0.000160 0.000000 0.000195 0.000000 -0.000631 169 NI 9 Z 0.000192 0.000000 0.000253 0.000000 -0.000425 170 NI 9 X 0.000000 0.000019 0.000000 0.000033 0.000000 171 NI 9 Y 0.000012 0.000000 -0.000031 0.000000 0.000518 172 NI 9 Z -0.000026 0.000000 -0.000054 0.000000 0.000305 173 NI 9 X 0.000000 -0.000108 0.000000 -0.000194 0.000000 174 NI 9 Y -0.000150 0.000000 0.000150 0.000000 -0.001456 175 NI 9 Z 0.000088 0.000000 0.000206 0.000000 -0.000777 176 NI 9 X 0.000000 0.000287 0.000000 0.001983 0.000000 177 NI 9 Y 0.001265 0.000000 -0.001412 0.000000 0.005059 178 NI 9 Z -0.001215 0.000000 -0.001789 0.000000 0.003144 179 NI 9 XX 0.000265 0.000000 0.610878 0.000000 -0.061971 180 NI 9 YY 0.601352 0.000000 -0.279654 0.000000 0.347706 181 NI 9 ZZ -0.598604 0.000000 -0.331816 0.000000 0.269797 182 NI 9 XY 0.000000 0.515837 0.000000 0.457842 0.000000 183 NI 9 XZ 0.000000 -0.465115 0.000000 0.507921 0.000000 184 NI 9 YZ 0.066198 0.000000 -0.307128 0.000000 -0.486840 185 NI 9 XX 0.004306 0.000000 0.327441 0.000000 0.694185 186 NI 9 YY 0.319581 0.000000 -0.150779 0.000000 0.911180 187 NI 9 ZZ -0.309825 0.000000 -0.178950 0.000000 0.869925 188 NI 9 XY 0.000000 0.271217 0.000000 0.246812 0.000000 189 NI 9 XZ 0.000000 -0.244531 0.000000 0.273789 0.000000 190 NI 9 YZ 0.034791 0.000000 -0.166136 0.000000 -0.258793 191 NI 9 XX -0.012147 0.000000 0.217551 0.000000 -2.107841 192 NI 9 YY 0.183423 0.000000 -0.096833 0.000000 -1.967817 193 NI 9 ZZ -0.206639 0.000000 -0.115082 0.000000 -1.995170 194 NI 9 XY 0.000000 0.169915 0.000000 0.162574 0.000000 195 NI 9 XZ 0.000000 -0.153033 0.000000 0.180146 0.000000 196 NI 9 YZ 0.021609 0.000000 -0.109102 0.000000 -0.166664 31 32 33 34 35 -0.0985 0.0071 0.0451 0.0455 0.0457 A' A' A' A'' A' 1 O 1 S 0.000185 0.009951 -0.000789 0.000000 -0.000055 2 O 1 S 0.000907 0.020045 -0.004331 0.000000 0.000300 3 O 1 S -0.016605 -0.083181 0.083551 0.000000 -0.010865 4 O 1 S 0.035342 0.110120 -0.179136 0.000000 0.024597 5 O 1 S -0.018360 -0.103968 0.103235 0.000000 -0.012449 6 O 1 X 0.000000 0.000000 0.000000 -0.005458 0.000000 7 O 1 Y 0.000280 -0.025639 -0.006006 0.000000 0.000986 8 O 1 Z -0.001757 0.034133 0.045380 0.000000 -0.025823 9 O 1 X 0.000000 0.000000 0.000000 -0.001494 0.000000 10 O 1 Y -0.000743 -0.019100 0.001392 0.000000 0.002310 11 O 1 Z -0.000039 0.027937 0.018466 0.000000 -0.008373 12 O 1 X 0.000000 0.000000 0.000000 -0.015996 0.000000 13 O 1 Y -0.001052 -0.017843 -0.000486 0.000000 -0.007515 14 O 1 Z -0.005337 0.031891 0.094715 0.000000 -0.056862 15 O 1 XX -0.007997 -0.035378 0.040271 0.000000 -0.005354 16 O 1 YY -0.008194 -0.038344 0.041360 0.000000 -0.005397 17 O 1 ZZ -0.007971 -0.037039 0.039991 0.000000 -0.005184 18 O 1 XY 0.000000 0.000000 0.000000 -0.000081 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000028 0.000000 20 O 1 YZ -0.000079 -0.001219 -0.001117 0.000000 0.000843 21 O XXX 0.000000 0.000000 0.000000 -0.000528 0.000000 22 O YYY 0.000082 0.000112 -0.000411 0.000000 -0.000273 23 O ZZZ -0.000138 -0.000182 0.002894 0.000000 -0.002215 24 O XXY 0.000093 -0.000422 -0.000460 0.000000 -0.000046 25 O XXZ -0.000058 -0.000102 0.001246 0.000000 -0.000971 26 O YYX 0.000000 0.000000 0.000000 -0.000179 0.000000 27 O YYZ -0.000143 -0.000652 0.001095 0.000000 -0.000751 28 O ZZX 0.000000 0.000000 0.000000 -0.000267 0.000000 29 O ZZY 0.000102 -0.000619 -0.000539 0.000000 -0.000013 30 O XYZ 0.000000 0.000000 0.000000 -0.000003 0.000000 31 C 2 S -0.000009 -0.008103 -0.000143 0.000000 0.000196 32 C 2 S 0.000010 -0.011033 -0.000208 0.000000 0.000203 33 C 2 S 0.007222 -0.282726 -0.036851 0.000000 0.032934 34 C 2 S -0.016991 0.756834 0.092081 0.000000 -0.083553 35 C 2 S 0.010618 -0.731294 -0.101691 0.000000 0.091868 36 C 2 X 0.000000 0.000000 0.000000 0.002246 0.000000 37 C 2 Y -0.000136 0.022689 -0.000107 0.000000 0.000084 38 C 2 Z -0.000895 -0.058332 -0.055234 0.000000 0.035732 39 C 2 X 0.000000 0.000000 0.000000 0.007953 0.000000 40 C 2 Y -0.000599 0.058962 0.004721 0.000000 0.000117 41 C 2 Z -0.010774 -0.070675 -0.012604 0.000000 0.019832 42 C 2 X 0.000000 0.000000 0.000000 0.040203 0.000000 43 C 2 Y -0.012920 -0.183803 0.088782 0.000000 0.020955 44 C 2 Z 0.025691 0.027821 -0.235205 0.000000 0.117584 45 C 2 XX 0.003554 -0.128952 -0.015007 0.000000 0.014854 46 C 2 YY 0.003688 -0.149132 -0.020872 0.000000 0.016421 47 C 2 ZZ 0.003657 -0.127671 -0.018557 0.000000 0.016213 48 C 2 XY 0.000000 0.000000 0.000000 0.000716 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 -0.000106 0.000000 50 C 2 YZ 0.000049 -0.004082 -0.003079 0.000000 0.001921 51 C XXX 0.000000 0.000000 0.000000 -0.000141 0.000000 52 C YYY -0.000073 -0.002993 0.000325 0.000000 0.000582 53 C ZZZ 0.001973 0.004784 -0.007309 0.000000 0.002485 54 C XXY -0.000227 -0.004033 0.000903 0.000000 -0.000145 55 C XXZ 0.000735 0.000363 -0.002775 0.000000 0.001020 56 C YYX 0.000000 0.000000 0.000000 -0.000108 0.000000 57 C YYZ 0.000708 0.001741 -0.001738 0.000000 0.000337 58 C ZZX 0.000000 0.000000 0.000000 0.000043 0.000000 59 C ZZY -0.000048 -0.002214 0.000259 0.000000 0.000141 60 C XYZ 0.000000 0.000000 0.000000 0.000002 0.000000 61 N 3 S 0.000215 0.035884 0.000873 -0.001306 -0.000843 62 N 3 S 0.000596 0.072038 0.001384 -0.003569 -0.000900 63 N 3 S -0.007318 -0.378296 0.000703 0.044635 -0.016420 64 N 3 S 0.015124 0.617109 -0.006758 -0.092766 0.042904 65 N 3 S -0.009226 -0.841294 -0.016952 0.078505 -0.015984 66 N 3 X 0.000425 0.037810 -0.001965 -0.007042 -0.001040 67 N 3 Y -0.000007 -0.098163 -0.018942 0.000120 0.006643 68 N 3 Z -0.001068 -0.012968 0.026657 0.001827 -0.016242 69 N 3 X -0.002591 -0.022869 0.013987 0.002087 -0.005420 70 N 3 Y 0.000287 -0.007289 -0.004084 0.003922 0.005173 71 N 3 Z 0.001921 -0.003965 -0.005025 0.005032 -0.002442 72 N 3 X 0.005498 0.225271 -0.038665 -0.029165 -0.007187 73 N 3 Y 0.002896 -0.406438 -0.095263 -0.026429 0.020824 74 N 3 Z -0.008155 -0.056780 0.099065 -0.001300 -0.051180 75 N 3 XX -0.003501 -0.177132 -0.000435 0.021567 -0.007885 76 N 3 YY -0.003369 -0.167523 0.000961 0.021198 -0.008664 77 N 3 ZZ -0.003537 -0.176117 0.000624 0.021481 -0.008185 78 N 3 XY 0.000100 0.005533 -0.000440 -0.000206 0.000128 79 N 3 XZ 0.000021 -0.002455 -0.002925 0.000016 0.001820 80 N 3 YZ -0.000010 0.002009 0.002040 -0.000050 -0.001248 81 N XXX 0.000529 0.008018 -0.002611 -0.001339 0.000689 82 N YYY 0.000010 -0.009096 -0.002388 -0.000938 -0.000170 83 N ZZZ -0.000454 -0.001659 0.004799 -0.000818 -0.001784 84 N XXY -0.000074 -0.007009 -0.000692 -0.000344 -0.000015 85 N XXZ -0.000201 -0.001154 0.002023 -0.000337 -0.000777 86 N YYX 0.000226 0.002628 -0.001279 -0.000632 0.000346 87 N YYZ -0.000183 -0.000065 0.002354 -0.000359 -0.000994 88 N ZZX 0.000287 0.002776 -0.001620 -0.000603 0.000596 89 N ZZY -0.000047 -0.004285 -0.000644 -0.000316 -0.000181 90 N XYZ 0.000024 0.000354 0.000117 -0.000033 -0.000090 91 N 4 S 0.000215 0.035884 0.000873 0.001306 -0.000843 92 N 4 S 0.000596 0.072038 0.001384 0.003569 -0.000900 93 N 4 S -0.007318 -0.378296 0.000703 -0.044635 -0.016420 94 N 4 S 0.015124 0.617109 -0.006758 0.092766 0.042904 95 N 4 S -0.009226 -0.841294 -0.016952 -0.078505 -0.015984 96 N 4 X -0.000425 -0.037810 0.001965 -0.007042 0.001040 97 N 4 Y -0.000007 -0.098163 -0.018942 -0.000120 0.006643 98 N 4 Z -0.001068 -0.012968 0.026657 -0.001827 -0.016242 99 N 4 X 0.002591 0.022869 -0.013987 0.002087 0.005420 100 N 4 Y 0.000287 -0.007289 -0.004084 -0.003922 0.005173 101 N 4 Z 0.001921 -0.003965 -0.005025 -0.005032 -0.002442 102 N 4 X -0.005498 -0.225271 0.038665 -0.029165 0.007187 103 N 4 Y 0.002896 -0.406438 -0.095263 0.026429 0.020824 104 N 4 Z -0.008155 -0.056780 0.099065 0.001300 -0.051180 105 N 4 XX -0.003501 -0.177132 -0.000435 -0.021567 -0.007885 106 N 4 YY -0.003369 -0.167523 0.000961 -0.021198 -0.008664 107 N 4 ZZ -0.003537 -0.176117 0.000624 -0.021481 -0.008185 108 N 4 XY -0.000100 -0.005533 0.000440 -0.000206 -0.000128 109 N 4 XZ -0.000021 0.002455 0.002925 0.000016 -0.001820 110 N 4 YZ -0.000010 0.002009 0.002040 0.000050 -0.001248 111 N XXX -0.000529 -0.008018 0.002611 -0.001339 -0.000689 112 N YYY 0.000010 -0.009096 -0.002388 0.000938 -0.000170 113 N ZZZ -0.000454 -0.001659 0.004799 0.000818 -0.001784 114 N XXY -0.000074 -0.007009 -0.000692 0.000344 -0.000015 115 N XXZ -0.000201 -0.001154 0.002023 0.000337 -0.000777 116 N YYX -0.000226 -0.002628 0.001279 -0.000632 -0.000346 117 N YYZ -0.000183 -0.000065 0.002354 0.000359 -0.000994 118 N ZZX -0.000287 -0.002776 0.001620 -0.000603 -0.000596 119 N ZZY -0.000047 -0.004285 -0.000644 0.000316 -0.000181 120 N XYZ -0.000024 -0.000354 -0.000117 -0.000033 0.000090 121 H 5 S 0.000033 0.026714 0.001792 -0.000334 -0.001247 122 H 5 S -0.000501 0.053744 0.003840 -0.003399 -0.005993 123 H 5 S 0.008734 0.339678 -0.108081 -0.063438 0.020249 124 H 5 X -0.000255 -0.007055 0.002041 0.000861 -0.000720 125 H 5 Y -0.000148 -0.009207 0.000767 0.000748 -0.000122 126 H 5 Z 0.000006 0.001794 0.001338 -0.000147 -0.000914 127 H 6 S 0.000033 0.026714 0.001792 0.000334 -0.001247 128 H 6 S -0.000501 0.053744 0.003840 0.003399 -0.005993 129 H 6 S 0.008734 0.339678 -0.108081 0.063438 0.020249 130 H 6 X 0.000255 0.007055 -0.002041 0.000861 0.000720 131 H 6 Y -0.000148 -0.009207 0.000767 -0.000748 -0.000122 132 H 6 Z 0.000006 0.001794 0.001338 0.000147 -0.000914 133 H 7 S 0.000162 0.020486 0.003028 -0.001285 -0.002421 134 H 7 S -0.001123 0.043725 0.016780 0.002080 -0.005152 135 H 7 S 0.004544 1.076010 0.115558 -0.009606 -0.042599 136 H 7 X 0.000002 0.005609 0.000112 -0.000078 -0.000097 137 H 7 Y 0.000268 0.023926 0.000904 -0.000704 -0.000486 138 H 7 Z 0.000025 0.005309 0.002259 -0.000130 -0.001301 139 H 8 S 0.000162 0.020486 0.003028 0.001285 -0.002421 140 H 8 S -0.001123 0.043725 0.016780 -0.002080 -0.005152 141 H 8 S 0.004544 1.076010 0.115558 0.009606 -0.042599 142 H 8 X -0.000002 -0.005609 -0.000112 -0.000078 0.000097 143 H 8 Y 0.000268 0.023926 0.000904 0.000704 -0.000486 144 H 8 Z 0.000025 0.005309 0.002259 0.000130 -0.001301 145 NI 9 S -0.003940 0.000110 0.000015 0.000000 0.000072 146 NI 9 S -0.009438 0.000184 0.000042 0.000000 0.000133 147 NI 9 S -0.007165 0.000666 -0.000005 0.000000 0.000363 148 NI 9 S -0.003849 0.000454 -0.000010 0.000000 0.000243 149 NI 9 S 0.114454 0.000624 -0.000708 0.000000 -0.000188 150 NI 9 S 0.083822 -0.002349 -0.000328 0.000000 -0.001540 151 NI 9 S -0.349658 -0.003841 0.002327 0.000000 -0.000204 152 NI 9 S 2.198793 0.172104 -0.025462 0.000000 0.045319 153 NI 9 S -12.255763 -0.825746 0.134201 0.000000 -0.209430 154 NI 9 S 13.386536 0.897407 -0.148805 0.000000 0.211488 155 NI 9 X 0.000000 0.000000 0.000000 0.025067 0.000000 156 NI 9 Y 0.000144 0.000379 0.005051 0.000000 0.024675 157 NI 9 Z 0.000127 -0.001176 0.024151 0.000000 -0.004738 158 NI 9 X 0.000000 0.000000 0.000000 0.035172 0.000000 159 NI 9 Y 0.000210 0.000560 0.007081 0.000000 0.034597 160 NI 9 Z 0.000183 -0.001730 0.033884 0.000000 -0.006649 161 NI 9 X 0.000000 0.000000 0.000000 0.003741 0.000000 162 NI 9 Y 0.000000 -0.000021 0.000740 0.000000 0.003811 163 NI 9 Z 0.000006 0.000050 0.003644 0.000000 -0.000757 164 NI 9 X 0.000000 0.000000 0.000000 -0.054874 0.000000 165 NI 9 Y -0.000250 -0.000620 -0.010980 0.000000 -0.054436 166 NI 9 Z -0.000239 0.001954 -0.053011 0.000000 0.010572 167 NI 9 X 0.000000 0.000000 0.000000 -0.155173 0.000000 168 NI 9 Y -0.001048 -0.002956 -0.030915 0.000000 -0.152758 169 NI 9 Z -0.000875 0.008977 -0.149775 0.000000 0.029741 170 NI 9 X 0.000000 0.000000 0.000000 0.066454 0.000000 171 NI 9 Y 0.000831 0.002620 0.011357 0.000000 0.066954 172 NI 9 Z 0.000574 -0.007465 0.065366 0.000000 -0.015203 173 NI 9 X 0.000000 0.000000 0.000000 -0.175894 0.000000 174 NI 9 Y -0.002419 -0.006169 -0.032749 0.000000 -0.170778 175 NI 9 Z -0.001762 0.018182 -0.168694 0.000000 0.035324 176 NI 9 X 0.000000 0.000000 0.000000 1.112283 0.000000 177 NI 9 Y 0.008208 0.020720 0.223553 0.000000 1.087104 178 NI 9 Z 0.006868 -0.063762 1.067927 0.000000 -0.208474 179 NI 9 XX 0.461525 0.010551 -0.001765 0.000000 0.004968 180 NI 9 YY 0.146400 0.011320 -0.002354 0.000000 0.002690 181 NI 9 ZZ 0.209941 0.009691 -0.002835 0.000000 0.004501 182 NI 9 XY 0.000000 0.000000 0.000000 -0.001511 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 -0.001210 0.000000 184 NI 9 YZ 0.367296 -0.000426 -0.002323 0.000000 -0.000866 185 NI 9 XX 1.327612 0.073885 -0.012112 0.000000 0.020880 186 NI 9 YY 1.162338 0.074218 -0.012565 0.000000 0.019044 187 NI 9 ZZ 1.196081 0.072890 -0.012802 0.000000 0.020432 188 NI 9 XY 0.000000 0.000000 0.000000 -0.001172 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 -0.000886 0.000000 190 NI 9 YZ 0.194876 -0.000014 -0.001819 0.000000 -0.000571 191 NI 9 XX -2.956587 -0.228501 0.035659 0.000000 -0.055949 192 NI 9 YY -3.073623 -0.227880 0.036186 0.000000 -0.052809 193 NI 9 ZZ -3.050663 -0.225934 0.036324 0.000000 -0.055185 194 NI 9 XY 0.000000 0.000000 0.000000 0.001735 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.001179 0.000000 196 NI 9 YZ 0.138115 -0.001476 0.002783 0.000000 0.000441 36 37 38 39 40 0.0559 0.0568 0.0675 0.0979 0.1779 A' A'' A' A'' A' 1 O 1 S 0.001646 0.000000 0.003506 0.000000 0.016535 2 O 1 S 0.003982 0.000000 0.011003 0.000000 0.043199 3 O 1 S -0.031115 0.000000 -0.144240 0.000000 -0.387476 4 O 1 S 0.057839 0.000000 0.290178 0.000000 0.744321 5 O 1 S -0.048568 0.000000 -0.198028 0.000000 -0.698575 6 O 1 X 0.000000 0.087838 0.000000 -0.001523 0.000000 7 O 1 Y -0.007543 0.000000 0.052722 0.000000 0.047826 8 O 1 Z -0.273937 0.000000 -0.003714 0.000000 -0.068692 9 O 1 X 0.000000 0.105172 0.000000 0.010232 0.000000 10 O 1 Y -0.000401 0.000000 0.036161 0.000000 -0.009664 11 O 1 Z -0.197341 0.000000 -0.003313 0.000000 -0.001471 12 O 1 X 0.000000 -0.037817 0.000000 -0.022108 0.000000 13 O 1 Y -0.031848 0.000000 0.042312 0.000000 0.022531 14 O 1 Z -0.398290 0.000000 0.006507 0.000000 -0.207094 15 O 1 XX -0.014471 0.000000 -0.068397 0.000000 -0.176951 16 O 1 YY -0.015099 0.000000 -0.072162 0.000000 -0.179412 17 O 1 ZZ -0.013888 0.000000 -0.069167 0.000000 -0.181260 18 O 1 XY 0.000000 -0.000264 0.000000 -0.005837 0.000000 19 O 1 XZ 0.000000 0.000009 0.000000 0.000864 0.000000 20 O 1 YZ 0.011542 0.000000 -0.000263 0.000000 -0.002616 21 O XXX 0.000000 -0.007424 0.000000 -0.001767 0.000000 22 O YYY -0.001159 0.000000 -0.001591 0.000000 0.009041 23 O ZZZ -0.003998 0.000000 0.000159 0.000000 -0.007472 24 O XXY -0.000352 0.000000 -0.000528 0.000000 0.002083 25 O XXZ -0.001613 0.000000 0.000154 0.000000 -0.003380 26 O YYX 0.000000 -0.003360 0.000000 -0.002551 0.000000 27 O YYZ 0.002936 0.000000 -0.000088 0.000000 -0.006017 28 O ZZX 0.000000 -0.003088 0.000000 -0.001088 0.000000 29 O ZZY -0.000227 0.000000 -0.000826 0.000000 0.003082 30 O XYZ 0.000000 0.000064 0.000000 0.000063 0.000000 31 C 2 S -0.002355 0.000000 -0.006270 0.000000 0.031830 32 C 2 S -0.003885 0.000000 -0.009956 0.000000 0.054229 33 C 2 S 0.032099 0.000000 -0.065670 0.000000 -0.110530 34 C 2 S -0.075631 0.000000 0.191831 0.000000 0.093027 35 C 2 S 0.298429 0.000000 0.239425 0.000000 -2.793891 36 C 2 X 0.000000 -0.088885 0.000000 -0.092366 0.000000 37 C 2 Y 0.005923 0.000000 0.047139 0.000000 -0.100772 38 C 2 Z 0.475509 0.000000 -0.011933 0.000000 -0.051058 39 C 2 X 0.000000 -0.101259 0.000000 -0.075246 0.000000 40 C 2 Y 0.033737 0.000000 0.016178 0.000000 -0.491324 41 C 2 Z 0.637413 0.000000 -0.019966 0.000000 -0.378794 42 C 2 X 0.000000 0.877722 0.000000 0.461921 0.000000 43 C 2 Y 0.057901 0.000000 -0.201999 0.000000 -1.470808 44 C 2 Z 0.408057 0.000000 -0.041458 0.000000 1.126304 45 C 2 XX 0.012567 0.000000 -0.068129 0.000000 -0.016921 46 C 2 YY 0.012091 0.000000 -0.004312 0.000000 -0.046065 47 C 2 ZZ 0.019158 0.000000 -0.029475 0.000000 -0.047226 48 C 2 XY 0.000000 -0.010047 0.000000 0.018303 0.000000 49 C 2 XZ 0.000000 0.004039 0.000000 0.002798 0.000000 50 C 2 YZ 0.022076 0.000000 -0.001512 0.000000 0.000728 51 C XXX 0.000000 -0.001886 0.000000 -0.011231 0.000000 52 C YYY -0.002449 0.000000 0.006788 0.000000 0.043250 53 C ZZZ -0.037957 0.000000 0.001601 0.000000 0.060130 54 C XXY -0.001776 0.000000 -0.000035 0.000000 0.010231 55 C XXZ -0.013835 0.000000 0.001227 0.000000 0.022085 56 C YYX 0.000000 -0.000593 0.000000 0.008444 0.000000 57 C YYZ -0.017266 0.000000 -0.000462 0.000000 0.019057 58 C ZZX 0.000000 -0.001599 0.000000 -0.000618 0.000000 59 C ZZY -0.000824 0.000000 0.000628 0.000000 0.014968 60 C XYZ 0.000000 0.001183 0.000000 -0.000265 0.000000 61 N 3 S 0.001706 0.031021 0.017523 0.007604 -0.013396 62 N 3 S 0.006235 0.063567 0.034832 0.012118 -0.042340 63 N 3 S -0.107277 -0.359561 -0.164141 0.034938 0.624257 64 N 3 S 0.229737 0.606702 0.252530 -0.128487 -1.329611 65 N 3 S -0.184101 -0.796994 -0.387414 0.006548 1.236065 66 N 3 X -0.014971 0.117929 0.079610 -0.121132 0.042545 67 N 3 Y 0.003635 -0.049399 0.155550 -0.152988 -0.013562 68 N 3 Z -0.169779 -0.030565 0.005564 -0.002330 -0.087060 69 N 3 X -0.021046 -0.011695 0.002869 -0.032353 -0.115005 70 N 3 Y 0.016948 0.001130 0.012236 0.021347 0.018320 71 N 3 Z -0.091035 -0.009390 -0.001561 0.002031 -0.099256 72 N 3 X -0.065642 0.496270 0.345501 -0.604359 1.242156 73 N 3 Y -0.003544 -0.264728 0.768761 -0.945297 -0.374786 74 N 3 Z -0.374942 -0.096184 0.030052 -0.024933 -0.159622 75 N 3 XX -0.051358 -0.165918 -0.060500 0.014911 0.283128 76 N 3 YY -0.052036 -0.158005 -0.084294 0.030752 0.314902 77 N 3 ZZ -0.051968 -0.170930 -0.077298 0.016910 0.301082 78 N 3 XY 0.000209 0.002460 0.007657 -0.011565 0.013702 79 N 3 XZ 0.022049 -0.000570 -0.002167 -0.000502 0.001250 80 N 3 YZ -0.013702 0.001064 -0.001287 0.002230 0.000084 81 N XXX 0.000258 0.014718 0.009473 -0.012320 0.029957 82 N YYY -0.001468 -0.003512 0.022207 -0.024372 -0.008564 83 N ZZZ -0.008239 -0.003262 0.000673 -0.000898 0.010180 84 N XXY -0.000813 -0.004912 0.007856 -0.012919 -0.001366 85 N XXZ -0.003043 -0.001217 0.001218 -0.000429 0.000883 86 N YYX -0.000144 0.006994 0.005360 -0.007115 0.015249 87 N YYZ -0.005431 -0.000447 0.000258 0.000595 0.002733 88 N ZZX 0.001701 0.007877 0.003970 -0.004426 0.015734 89 N ZZY -0.001639 -0.003152 0.008944 -0.010664 -0.004840 90 N XYZ -0.001919 0.000520 0.000389 -0.000617 0.001460 91 N 4 S 0.001706 -0.031021 0.017523 -0.007604 -0.013396 92 N 4 S 0.006235 -0.063567 0.034832 -0.012118 -0.042340 93 N 4 S -0.107277 0.359561 -0.164141 -0.034938 0.624257 94 N 4 S 0.229737 -0.606702 0.252530 0.128487 -1.329611 95 N 4 S -0.184101 0.796994 -0.387414 -0.006548 1.236065 96 N 4 X 0.014971 0.117929 -0.079610 -0.121132 -0.042545 97 N 4 Y 0.003635 0.049399 0.155550 0.152988 -0.013562 98 N 4 Z -0.169779 0.030565 0.005564 0.002330 -0.087060 99 N 4 X 0.021046 -0.011695 -0.002869 -0.032353 0.115005 100 N 4 Y 0.016948 -0.001130 0.012236 -0.021347 0.018320 101 N 4 Z -0.091035 0.009390 -0.001561 -0.002031 -0.099256 102 N 4 X 0.065642 0.496270 -0.345501 -0.604359 -1.242156 103 N 4 Y -0.003544 0.264728 0.768761 0.945297 -0.374786 104 N 4 Z -0.374942 0.096184 0.030052 0.024933 -0.159622 105 N 4 XX -0.051358 0.165918 -0.060500 -0.014911 0.283128 106 N 4 YY -0.052036 0.158005 -0.084294 -0.030752 0.314902 107 N 4 ZZ -0.051968 0.170930 -0.077298 -0.016910 0.301082 108 N 4 XY -0.000209 0.002460 -0.007657 -0.011565 -0.013702 109 N 4 XZ -0.022049 -0.000570 0.002167 -0.000502 -0.001250 110 N 4 YZ -0.013702 -0.001064 -0.001287 -0.002230 0.000084 111 N XXX -0.000258 0.014718 -0.009473 -0.012320 -0.029957 112 N YYY -0.001468 0.003512 0.022207 0.024372 -0.008564 113 N ZZZ -0.008239 0.003262 0.000673 0.000898 0.010180 114 N XXY -0.000813 0.004912 0.007856 0.012919 -0.001366 115 N XXZ -0.003043 0.001217 0.001218 0.000429 0.000883 116 N YYX 0.000144 0.006994 -0.005360 -0.007115 -0.015249 117 N YYZ -0.005431 0.000447 0.000258 -0.000595 0.002733 118 N ZZX -0.001701 0.007877 -0.003970 -0.004426 -0.015734 119 N ZZY -0.001639 0.003152 0.008944 0.010664 -0.004840 120 N XYZ 0.001919 0.000520 -0.000389 -0.000617 -0.001460 121 H 5 S -0.008399 0.015488 0.029934 -0.013070 -0.010654 122 H 5 S -0.026206 -0.024051 0.068831 -0.106509 0.062900 123 H 5 S 0.023264 1.178576 1.447505 -1.398379 0.347965 124 H 5 X -0.002752 -0.018321 -0.022772 0.013413 0.010619 125 H 5 Y -0.002116 -0.013869 -0.008229 0.007716 -0.012274 126 H 5 Z -0.011986 0.002483 0.004264 -0.002646 -0.001108 127 H 6 S -0.008399 -0.015488 0.029934 0.013070 -0.010654 128 H 6 S -0.026206 0.024051 0.068831 0.106509 0.062900 129 H 6 S 0.023264 -1.178576 1.447505 1.398379 0.347965 130 H 6 X 0.002752 -0.018321 0.022772 0.013413 -0.010619 131 H 6 Y -0.002116 0.013869 -0.008229 -0.007716 -0.012274 132 H 6 Z -0.011986 -0.002483 0.004264 0.002646 -0.001108 133 H 7 S -0.014819 0.029827 -0.007165 0.021552 0.021901 134 H 7 S -0.044807 0.015643 -0.057977 0.066083 0.113800 135 H 7 S 0.126848 1.081149 -1.004096 1.703718 0.252083 136 H 7 X 0.001254 -0.001509 0.001969 -0.009576 0.010663 137 H 7 Y 0.005513 0.020002 -0.010144 0.020555 -0.002158 138 H 7 Z -0.013273 0.002740 -0.002578 0.004043 -0.002073 139 H 8 S -0.014819 -0.029827 -0.007165 -0.021552 0.021901 140 H 8 S -0.044807 -0.015643 -0.057977 -0.066083 0.113800 141 H 8 S 0.126848 -1.081149 -1.004096 -1.703718 0.252083 142 H 8 X -0.001254 -0.001509 -0.001969 -0.009576 -0.010663 143 H 8 Y 0.005513 -0.020002 -0.010144 -0.020555 -0.002158 144 H 8 Z -0.013273 -0.002740 -0.002578 -0.004043 -0.002073 145 NI 9 S 0.000050 0.000000 0.000100 0.000000 0.001055 146 NI 9 S 0.000089 0.000000 0.000146 0.000000 0.001293 147 NI 9 S 0.000265 0.000000 0.000724 0.000000 0.009142 148 NI 9 S 0.000179 0.000000 0.000501 0.000000 0.006402 149 NI 9 S -0.000007 0.000000 0.001558 0.000000 0.028635 150 NI 9 S -0.001062 0.000000 -0.002133 0.000000 -0.022677 151 NI 9 S -0.000518 0.000000 -0.006920 0.000000 -0.113771 152 NI 9 S 0.026092 0.000000 0.202721 0.000000 2.479080 153 NI 9 S -0.122598 0.000000 -0.984685 0.000000 -12.159874 154 NI 9 S 0.117318 0.000000 1.063449 0.000000 12.933542 155 NI 9 X 0.000000 0.001271 0.000000 -0.000491 0.000000 156 NI 9 Y -0.001414 0.000000 -0.000103 0.000000 -0.000504 157 NI 9 Z 0.003739 0.000000 0.002299 0.000000 0.003345 158 NI 9 X 0.000000 0.001755 0.000000 -0.000650 0.000000 159 NI 9 Y -0.001966 0.000000 -0.000141 0.000000 -0.000634 160 NI 9 Z 0.005215 0.000000 0.003144 0.000000 0.004208 161 NI 9 X 0.000000 0.000271 0.000000 -0.000181 0.000000 162 NI 9 Y -0.000271 0.000000 -0.000028 0.000000 -0.000290 163 NI 9 Z 0.000656 0.000000 0.000577 0.000000 0.001886 164 NI 9 X 0.000000 -0.003006 0.000000 0.001374 0.000000 165 NI 9 Y 0.003272 0.000000 0.000265 0.000000 0.001714 166 NI 9 Z -0.008472 0.000000 -0.005686 0.000000 -0.011214 167 NI 9 X 0.000000 -0.007275 0.000000 0.002242 0.000000 168 NI 9 Y 0.008458 0.000000 0.000608 0.000000 0.001630 169 NI 9 Z -0.022570 0.000000 -0.012574 0.000000 -0.010548 170 NI 9 X 0.000000 0.001873 0.000000 0.000739 0.000000 171 NI 9 Y -0.003271 0.000000 -0.000338 0.000000 0.002337 172 NI 9 Z 0.008576 0.000000 0.001971 0.000000 -0.017628 173 NI 9 X 0.000000 -0.005415 0.000000 -0.001518 0.000000 174 NI 9 Y 0.007888 0.000000 0.000559 0.000000 -0.006321 175 NI 9 Z -0.021636 0.000000 -0.005767 0.000000 0.044844 176 NI 9 X 0.000000 0.052223 0.000000 -0.015723 0.000000 177 NI 9 Y -0.059479 0.000000 -0.004040 0.000000 -0.009661 178 NI 9 Z 0.159399 0.000000 0.089124 0.000000 0.062573 179 NI 9 XX 0.004172 0.000000 0.014340 0.000000 0.211809 180 NI 9 YY 0.004266 0.000000 0.015143 0.000000 0.213632 181 NI 9 ZZ 0.001716 0.000000 0.013219 0.000000 0.199236 182 NI 9 XY 0.000000 0.000062 0.000000 -0.000073 0.000000 183 NI 9 XZ 0.000000 -0.000332 0.000000 0.000913 0.000000 184 NI 9 YZ 0.000318 0.000000 -0.000649 0.000000 -0.000021 185 NI 9 XX 0.013390 0.000000 0.089943 0.000000 1.148232 186 NI 9 YY 0.013404 0.000000 0.090469 0.000000 1.148924 187 NI 9 ZZ 0.011351 0.000000 0.088795 0.000000 1.135984 188 NI 9 XY 0.000000 0.000070 0.000000 -0.000072 0.000000 189 NI 9 XZ 0.000000 -0.000309 0.000000 0.000829 0.000000 190 NI 9 YZ 0.000342 0.000000 -0.000356 0.000000 0.000783 191 NI 9 XX -0.031535 0.000000 -0.267459 0.000000 -3.218907 192 NI 9 YY -0.031435 0.000000 -0.267822 0.000000 -3.217181 193 NI 9 ZZ -0.027735 0.000000 -0.264619 0.000000 -3.184576 194 NI 9 XY 0.000000 -0.000177 0.000000 0.000220 0.000000 195 NI 9 XZ 0.000000 0.000592 0.000000 -0.001732 0.000000 196 NI 9 YZ -0.001027 0.000000 -0.000330 0.000000 -0.007771 **** BETA SET **** 1 2 3 4 5 -299.7261 -35.6511 -31.0962 -31.0704 -31.0684 A' A' A' A' A'' 1 O 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 1 S 0.000000 0.000001 -0.000001 0.000001 0.000000 3 O 1 S -0.000001 -0.000032 0.000028 -0.000036 0.000000 4 O 1 S 0.000002 0.000070 -0.000061 0.000077 0.000000 5 O 1 S 0.000000 -0.000018 0.000014 -0.000020 0.000000 6 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 1 Z 0.000000 0.000000 0.000001 0.000000 0.000000 9 O 1 X 0.000000 0.000000 0.000000 0.000000 -0.000002 10 O 1 Y 0.000000 0.000000 0.000001 -0.000004 0.000000 11 O 1 Z 0.000000 -0.000001 -0.000010 0.000006 0.000000 12 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000005 13 O 1 Y 0.000000 -0.000002 0.000000 0.000003 0.000000 14 O 1 Z 0.000000 0.000000 0.000012 -0.000008 0.000000 15 O 1 XX 0.000000 -0.000016 0.000014 -0.000018 0.000000 16 O 1 YY 0.000000 -0.000016 0.000014 -0.000018 0.000000 17 O 1 ZZ 0.000000 -0.000016 0.000014 -0.000018 0.000000 18 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 O XXX 0.000000 0.000000 0.000000 0.000000 0.000001 22 O YYY 0.000000 0.000000 0.000000 0.000001 0.000000 23 O ZZZ 0.000000 0.000001 0.000003 -0.000001 0.000000 24 O XXY 0.000000 0.000000 0.000000 0.000000 0.000000 25 O XXZ 0.000000 0.000000 0.000001 -0.000001 0.000000 26 O YYX 0.000000 0.000000 0.000000 0.000000 0.000000 27 O YYZ 0.000000 0.000000 0.000001 -0.000001 0.000000 28 O ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 29 O ZZY 0.000000 0.000000 0.000000 0.000001 0.000000 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 2 S 0.000000 0.000016 -0.000005 -0.000001 0.000000 34 C 2 S -0.000001 -0.000038 0.000010 0.000004 0.000000 35 C 2 S 0.000001 0.000023 -0.000006 -0.000005 0.000000 36 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 2 Z 0.000000 0.000000 -0.000001 0.000000 0.000000 39 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.000003 40 C 2 Y 0.000000 -0.000001 -0.000002 0.000001 0.000000 41 C 2 Z 0.000000 -0.000006 0.000015 -0.000010 0.000000 42 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.000018 43 C 2 Y 0.000000 -0.000004 0.000007 -0.000016 0.000000 44 C 2 Z 0.000000 0.000008 -0.000029 0.000020 0.000000 45 C 2 XX 0.000000 0.000008 -0.000002 -0.000001 0.000000 46 C 2 YY 0.000000 0.000008 -0.000002 -0.000001 0.000000 47 C 2 ZZ 0.000000 0.000008 -0.000003 -0.000001 0.000000 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 51 C XXX 0.000000 0.000000 0.000000 0.000000 0.000001 52 C YYY 0.000000 0.000000 0.000000 0.000000 0.000000 53 C ZZZ 0.000000 0.000002 -0.000005 0.000003 0.000000 54 C XXY 0.000000 -0.000001 0.000001 -0.000001 0.000000 55 C XXZ 0.000000 0.000001 -0.000002 0.000001 0.000000 56 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 57 C YYZ 0.000000 0.000001 -0.000001 0.000001 0.000000 58 C ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 59 C ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 60 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 62 N 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 63 N 3 S -0.000001 -0.000017 0.000008 0.000004 -0.000018 64 N 3 S 0.000001 0.000038 -0.000018 -0.000010 0.000040 65 N 3 S 0.000000 -0.000012 0.000005 0.000006 -0.000017 66 N 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 67 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 68 N 3 Z 0.000000 0.000000 0.000001 -0.000001 0.000000 69 N 3 X 0.000000 -0.000001 0.000002 -0.000002 0.000000 70 N 3 Y 0.000000 0.000000 0.000000 -0.000001 -0.000002 71 N 3 Z 0.000000 0.000001 -0.000010 0.000008 -0.000001 72 N 3 X 0.000000 0.000000 -0.000002 0.000005 -0.000002 73 N 3 Y 0.000000 0.000003 -0.000002 0.000005 0.000008 74 N 3 Z 0.000000 -0.000002 0.000014 -0.000009 0.000001 75 N 3 XX 0.000000 -0.000008 0.000004 0.000002 -0.000009 76 N 3 YY 0.000000 -0.000008 0.000004 0.000003 -0.000009 77 N 3 ZZ 0.000000 -0.000009 0.000004 0.000002 -0.000009 78 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 79 N 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 81 N XXX 0.000000 0.000001 -0.000001 0.000001 0.000000 82 N YYY 0.000000 0.000000 0.000000 0.000001 0.000000 83 N ZZZ 0.000000 0.000000 0.000003 -0.000002 0.000000 84 N XXY 0.000000 0.000000 0.000000 0.000000 0.000000 85 N XXZ 0.000000 0.000000 0.000001 -0.000001 0.000000 86 N YYX 0.000000 0.000000 0.000000 0.000000 0.000000 87 N YYZ 0.000000 0.000000 0.000001 -0.000001 0.000000 88 N ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 89 N ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 90 N XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 91 N 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 92 N 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 93 N 4 S -0.000001 -0.000017 0.000008 0.000004 0.000018 94 N 4 S 0.000001 0.000038 -0.000018 -0.000010 -0.000040 95 N 4 S 0.000000 -0.000012 0.000005 0.000006 0.000017 96 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 97 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000 98 N 4 Z 0.000000 0.000000 0.000001 -0.000001 0.000000 99 N 4 X 0.000000 0.000001 -0.000002 0.000002 0.000000 100 N 4 Y 0.000000 0.000000 0.000000 -0.000001 0.000002 101 N 4 Z 0.000000 0.000001 -0.000010 0.000008 0.000001 102 N 4 X 0.000000 0.000000 0.000002 -0.000005 -0.000002 103 N 4 Y 0.000000 0.000003 -0.000002 0.000005 -0.000008 104 N 4 Z 0.000000 -0.000002 0.000014 -0.000009 -0.000001 105 N 4 XX 0.000000 -0.000008 0.000004 0.000002 0.000009 106 N 4 YY 0.000000 -0.000008 0.000004 0.000003 0.000009 107 N 4 ZZ 0.000000 -0.000009 0.000004 0.000002 0.000009 108 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000 109 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 110 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 111 N XXX 0.000000 -0.000001 0.000001 -0.000001 0.000000 112 N YYY 0.000000 0.000000 0.000000 0.000001 0.000000 113 N ZZZ 0.000000 0.000000 0.000003 -0.000002 0.000000 114 N XXY 0.000000 0.000000 0.000000 0.000000 0.000000 115 N XXZ 0.000000 0.000000 0.000001 -0.000001 0.000000 116 N YYX 0.000000 0.000000 0.000000 0.000000 0.000000 117 N YYZ 0.000000 0.000000 0.000001 -0.000001 0.000000 118 N ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 119 N ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 120 N XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 121 H 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 122 H 5 S 0.000000 0.000000 0.000000 0.000000 0.000002 123 H 5 S 0.000000 0.000002 -0.000002 0.000002 -0.000002 124 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 125 H 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000 126 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 127 H 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 128 H 6 S 0.000000 0.000000 0.000000 0.000000 -0.000002 129 H 6 S 0.000000 0.000002 -0.000002 0.000002 0.000002 130 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 131 H 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000 132 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 133 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 134 H 7 S 0.000000 0.000000 0.000000 -0.000002 0.000000 135 H 7 S 0.000000 0.000000 -0.000001 0.000001 -0.000005 136 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000 137 H 7 Y 0.000000 0.000000 0.000000 0.000000 0.000000 138 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000 139 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 140 H 8 S 0.000000 0.000000 0.000000 -0.000002 0.000000 141 H 8 S 0.000000 0.000000 -0.000001 0.000001 0.000005 142 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000 143 H 8 Y 0.000000 0.000000 0.000000 0.000000 0.000000 144 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000 145 NI 9 S 0.199248 -0.064201 0.000000 0.000001 0.000000 146 NI 9 S 0.325594 -0.128947 0.000000 0.000002 0.000000 147 NI 9 S 0.404093 -0.219486 0.000000 0.000004 0.000000 148 NI 9 S 0.194056 -0.113039 0.000000 0.000002 0.000000 149 NI 9 S 0.013089 0.530251 -0.000001 -0.000011 0.000000 150 NI 9 S -0.002349 0.585425 0.000000 -0.000009 0.000000 151 NI 9 S 0.001426 0.078053 0.000001 -0.000002 0.000000 152 NI 9 S 0.000298 -0.004316 0.000017 -0.000013 0.000000 153 NI 9 S -0.000106 -0.005725 -0.000069 0.000052 0.000000 154 NI 9 S -0.000367 -0.013967 0.000082 -0.000061 0.000000 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.380068 156 NI 9 Y 0.000000 0.000004 0.281707 0.254959 0.000000 157 NI 9 Z 0.000000 0.000004 -0.254827 0.281852 0.000000 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.431216 159 NI 9 Y 0.000000 0.000005 0.319666 0.289274 0.000000 160 NI 9 Z 0.000000 0.000005 -0.289165 0.319787 0.000000 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.296388 162 NI 9 Y 0.000000 0.000005 0.220096 0.198834 0.000000 163 NI 9 Z 0.000000 0.000005 -0.199095 0.219807 0.000000 164 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.051905 165 NI 9 Y 0.000000 0.000001 0.038505 0.034829 0.000000 166 NI 9 Z 0.000000 0.000001 -0.034832 0.038503 0.000000 167 NI 9 X 0.000000 0.000000 0.000000 0.000000 -0.003483 168 NI 9 Y 0.000000 0.000000 -0.002619 -0.002339 0.000000 169 NI 9 Z 0.000000 0.000000 0.002369 -0.002586 0.000000 170 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.001811 171 NI 9 Y 0.000000 0.000000 0.001352 0.001214 0.000000 172 NI 9 Z 0.000000 0.000001 -0.001224 0.001344 0.000000 173 NI 9 X 0.000000 0.000000 0.000000 0.000000 -0.000774 174 NI 9 Y 0.000000 0.000000 -0.000565 -0.000520 0.000000 175 NI 9 Z 0.000000 -0.000001 0.000513 -0.000577 0.000000 176 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000249 177 NI 9 Y 0.000000 0.000000 0.000187 0.000167 0.000000 178 NI 9 Z 0.000000 0.000001 -0.000171 0.000185 0.000000 179 NI 9 XX -0.000491 -0.009559 -0.000001 0.000000 0.000000 180 NI 9 YY -0.000490 -0.009057 0.000000 0.000002 0.000000 181 NI 9 ZZ -0.000490 -0.009138 -0.000003 0.000002 0.000000 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000001 183 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000001 184 NI 9 YZ -0.000001 -0.000467 0.000000 0.000001 0.000000 185 NI 9 XX 0.000115 0.006074 0.000005 -0.000003 0.000000 186 NI 9 YY 0.000114 0.005865 0.000004 -0.000004 0.000000 187 NI 9 ZZ 0.000114 0.005899 0.000005 -0.000004 0.000000 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 190 NI 9 YZ 0.000001 0.000194 0.000000 -0.000001 0.000000 191 NI 9 XX 0.000108 0.004071 -0.000021 0.000015 0.000000 192 NI 9 YY 0.000108 0.004140 -0.000020 0.000016 0.000000 193 NI 9 ZZ 0.000108 0.004128 -0.000021 0.000015 0.000000 194 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 196 NI 9 YZ 0.000000 -0.000064 0.000000 0.000000 0.000000 6 7 8 9 10 -19.0823 -14.3397 -14.3396 -10.3028 -3.9008 A' A'' A' A' A' 1 O 1 S 0.549031 0.000000 -0.000003 -0.000108 0.000000 2 O 1 S 0.473077 0.000000 0.000029 -0.000105 -0.000001 3 O 1 S 0.048392 0.000000 -0.001295 0.000313 0.000040 4 O 1 S 0.026917 0.000000 0.002579 -0.000248 -0.000087 5 O 1 S 0.001307 0.000000 -0.000363 -0.000660 0.000025 6 O 1 X 0.000000 0.000010 0.000000 0.000000 0.000000 7 O 1 Y 0.001423 0.000000 -0.000083 0.000469 0.000000 8 O 1 Z 0.000002 0.000000 0.000001 -0.000001 0.000000 9 O 1 X 0.000000 0.000010 0.000000 0.000000 0.000000 10 O 1 Y 0.000200 0.000000 0.000110 -0.000479 -0.000001 11 O 1 Z -0.000001 0.000000 -0.000018 0.000010 0.000001 12 O 1 X 0.000000 -0.000231 0.000000 0.000000 0.000000 13 O 1 Y 0.000499 0.000000 -0.000111 -0.000277 0.000005 14 O 1 Z -0.000001 0.000000 0.000002 -0.000017 0.000001 15 O 1 XX -0.011009 0.000000 -0.000606 0.000044 0.000020 16 O 1 YY -0.012225 0.000000 -0.000836 0.000748 0.000020 17 O 1 ZZ -0.011037 0.000000 -0.000701 0.000132 0.000020 18 O 1 XY 0.000000 -0.000041 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000001 0.000000 0.000000 0.000000 20 O 1 YZ 0.000000 0.000000 -0.000005 -0.000001 0.000000 21 O XXX 0.000000 -0.000019 0.000000 0.000000 0.000000 22 O YYY -0.001988 0.000000 -0.000194 0.000508 0.000000 23 O ZZZ 0.000000 0.000000 0.000004 -0.000002 -0.000001 24 O XXY -0.000613 0.000000 0.000039 0.000162 0.000000 25 O XXZ 0.000000 0.000000 0.000002 -0.000002 0.000000 26 O YYX 0.000000 -0.000037 0.000000 0.000000 0.000000 27 O YYZ 0.000000 0.000000 0.000000 0.000000 0.000000 28 O ZZX 0.000000 -0.000043 0.000000 0.000000 0.000000 29 O ZZY -0.000640 0.000000 -0.000075 0.000255 0.000000 30 O XYZ 0.000000 0.000002 0.000000 0.000000 0.000000 31 C 2 S -0.000001 0.000000 -0.000022 0.575766 0.000000 32 C 2 S 0.000033 0.000000 0.000177 0.446895 0.000000 33 C 2 S -0.000055 0.000000 -0.000181 0.040489 -0.000025 34 C 2 S -0.000210 0.000000 -0.000484 0.051120 0.000059 35 C 2 S -0.001023 0.000000 -0.000196 -0.004987 -0.000043 36 C 2 X 0.000000 -0.000162 0.000000 0.000000 0.000000 37 C 2 Y -0.000367 0.000000 0.000079 0.000394 0.000000 38 C 2 Z -0.000001 0.000000 -0.000009 -0.000084 -0.000001 39 C 2 X 0.000000 0.000971 0.000000 0.000000 0.000000 40 C 2 Y 0.000795 0.000000 -0.000202 -0.000016 0.000000 41 C 2 Z 0.000006 0.000000 0.000055 -0.000014 0.000011 42 C 2 X 0.000000 0.000784 0.000000 0.000000 0.000000 43 C 2 Y 0.000272 0.000000 -0.000049 -0.000505 0.000002 44 C 2 Z 0.000009 0.000000 -0.000003 0.000050 -0.000015 45 C 2 XX -0.000074 0.000000 0.001724 -0.018104 -0.000013 46 C 2 YY 0.002312 0.000000 0.000846 -0.017681 -0.000012 47 C 2 ZZ -0.000167 0.000000 -0.000062 -0.017288 -0.000013 48 C 2 XY 0.000000 -0.001256 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000011 0.000000 0.000000 0.000000 50 C 2 YZ -0.000003 0.000000 -0.000013 0.000020 0.000000 51 C XXX 0.000000 -0.001200 0.000000 0.000000 0.000000 52 C YYY -0.002114 0.000000 -0.000095 0.000025 0.000000 53 C ZZZ -0.000003 0.000000 -0.000017 0.000038 -0.000003 54 C XXY 0.000281 0.000000 0.001447 -0.000920 0.000001 55 C XXZ 0.000001 0.000000 -0.000013 0.000054 -0.000001 56 C YYX 0.000000 -0.000733 0.000000 0.000000 0.000000 57 C YYZ -0.000006 0.000000 -0.000003 0.000029 -0.000001 58 C ZZX 0.000000 0.000048 0.000000 0.000000 0.000000 59 C ZZY 0.000109 0.000000 -0.000049 -0.000086 0.000000 60 C XYZ 0.000000 0.000018 0.000000 0.000000 0.000000 61 N 3 S -0.000001 0.394357 0.394354 -0.000065 0.000000 62 N 3 S 0.000003 0.327682 0.327708 -0.000043 -0.000001 63 N 3 S -0.000070 0.034092 0.033237 0.001077 0.000028 64 N 3 S 0.000082 0.023353 0.025195 -0.002485 -0.000064 65 N 3 S -0.000067 0.000216 -0.000770 0.000464 0.000023 66 N 3 X -0.000031 -0.000039 -0.000056 0.000331 0.000000 67 N 3 Y 0.000023 0.000058 0.000103 -0.000210 0.000000 68 N 3 Z -0.000002 0.000340 0.000342 0.000005 0.000000 69 N 3 X -0.000068 0.000504 0.000265 -0.000884 0.000001 70 N 3 Y 0.000050 -0.000177 -0.000323 0.000534 0.000000 71 N 3 Z 0.000008 0.000096 0.000054 0.000037 -0.000001 72 N 3 X 0.000010 0.000294 0.000030 0.000507 0.000002 73 N 3 Y -0.000152 -0.000349 -0.000084 -0.000252 -0.000004 74 N 3 Z -0.000015 -0.000034 -0.000022 -0.000073 0.000005 75 N 3 XX -0.000124 -0.009629 -0.010049 0.001233 0.000014 76 N 3 YY -0.000018 -0.009375 -0.009879 0.000787 0.000014 77 N 3 ZZ -0.000036 -0.008890 -0.009292 0.000527 0.000014 78 N 3 XY 0.000049 0.000217 0.000351 -0.000564 0.000000 79 N 3 XZ -0.000002 0.000020 0.000005 0.000019 0.000000 80 N 3 YZ 0.000000 -0.000019 -0.000022 -0.000019 0.000000 81 N XXX -0.000039 -0.000517 -0.000435 0.000645 -0.000001 82 N YYY -0.000094 -0.000027 0.000037 -0.000307 0.000000 83 N ZZZ -0.000004 -0.000185 -0.000175 0.000000 0.000000 84 N XXY 0.000080 0.000496 0.000592 -0.000428 0.000000 85 N XXZ -0.000002 -0.000147 -0.000145 0.000009 0.000000 86 N YYX 0.000016 -0.000205 -0.000270 0.000352 0.000000 87 N YYZ -0.000007 -0.000168 -0.000170 -0.000010 0.000000 88 N ZZX -0.000033 -0.000147 -0.000097 0.000166 0.000000 89 N ZZY -0.000022 0.000023 0.000107 -0.000114 0.000000 90 N XYZ 0.000004 -0.000005 -0.000003 -0.000013 0.000000 91 N 4 S -0.000001 -0.394357 0.394354 -0.000065 0.000000 92 N 4 S 0.000003 -0.327682 0.327708 -0.000043 -0.000001 93 N 4 S -0.000070 -0.034092 0.033237 0.001077 0.000028 94 N 4 S 0.000082 -0.023353 0.025195 -0.002485 -0.000064 95 N 4 S -0.000067 -0.000216 -0.000770 0.000464 0.000023 96 N 4 X 0.000031 -0.000039 0.000056 -0.000331 0.000000 97 N 4 Y 0.000023 -0.000058 0.000103 -0.000210 0.000000 98 N 4 Z -0.000002 -0.000340 0.000342 0.000005 0.000000 99 N 4 X 0.000068 0.000504 -0.000265 0.000884 -0.000001 100 N 4 Y 0.000050 0.000177 -0.000323 0.000534 0.000000 101 N 4 Z 0.000008 -0.000096 0.000054 0.000037 -0.000001 102 N 4 X -0.000010 0.000294 -0.000030 -0.000507 -0.000002 103 N 4 Y -0.000152 0.000349 -0.000084 -0.000252 -0.000004 104 N 4 Z -0.000015 0.000034 -0.000022 -0.000073 0.000005 105 N 4 XX -0.000124 0.009629 -0.010049 0.001233 0.000014 106 N 4 YY -0.000018 0.009375 -0.009879 0.000787 0.000014 107 N 4 ZZ -0.000036 0.008890 -0.009292 0.000527 0.000014 108 N 4 XY -0.000049 0.000217 -0.000351 0.000564 0.000000 109 N 4 XZ 0.000002 0.000020 -0.000005 -0.000019 0.000000 110 N 4 YZ 0.000000 0.000019 -0.000022 -0.000019 0.000000 111 N XXX 0.000039 -0.000517 0.000435 -0.000645 0.000001 112 N YYY -0.000094 0.000027 0.000037 -0.000307 0.000000 113 N ZZZ -0.000004 0.000185 -0.000175 0.000000 0.000000 114 N XXY 0.000080 -0.000496 0.000592 -0.000428 0.000000 115 N XXZ -0.000002 0.000147 -0.000145 0.000009 0.000000 116 N YYX -0.000016 -0.000205 0.000270 -0.000352 0.000000 117 N YYZ -0.000007 0.000168 -0.000170 -0.000010 0.000000 118 N ZZX 0.000033 -0.000147 0.000097 -0.000166 0.000000 119 N ZZY -0.000022 -0.000023 0.000107 -0.000114 0.000000 120 N XYZ -0.000004 -0.000005 0.000003 0.000013 0.000000 121 H 5 S 0.000031 0.000332 0.000316 0.000045 0.000000 122 H 5 S -0.000042 0.000182 0.000131 -0.000154 0.000000 123 H 5 S 0.000050 0.000195 0.000002 0.000371 -0.000002 124 H 5 X 0.000016 0.000399 0.000355 -0.000020 0.000000 125 H 5 Y -0.000002 0.000249 0.000255 -0.000033 0.000000 126 H 5 Z -0.000004 -0.000051 -0.000038 0.000011 0.000000 127 H 6 S 0.000031 -0.000332 0.000316 0.000045 0.000000 128 H 6 S -0.000042 -0.000182 0.000131 -0.000154 0.000000 129 H 6 S 0.000050 -0.000195 0.000002 0.000371 -0.000002 130 H 6 X -0.000016 0.000399 -0.000355 0.000020 0.000000 131 H 6 Y -0.000002 -0.000249 0.000255 -0.000033 0.000000 132 H 6 Z -0.000004 0.000051 -0.000038 0.000011 0.000000 133 H 7 S 0.000025 0.000311 0.000326 0.000045 0.000000 134 H 7 S 0.000024 0.000153 0.000297 -0.000096 -0.000001 135 H 7 S 0.000035 0.000225 0.000038 0.000332 0.000000 136 H 7 X -0.000018 -0.000031 0.000031 0.000027 0.000000 137 H 7 Y -0.000014 -0.000435 -0.000460 -0.000012 0.000000 138 H 7 Z -0.000006 -0.000064 -0.000071 0.000010 0.000000 139 H 8 S 0.000025 -0.000311 0.000326 0.000045 0.000000 140 H 8 S 0.000024 -0.000153 0.000297 -0.000096 -0.000001 141 H 8 S 0.000035 -0.000225 0.000038 0.000332 0.000000 142 H 8 X 0.000018 -0.000031 -0.000031 -0.000027 0.000000 143 H 8 Y -0.000014 0.000435 -0.000460 -0.000012 0.000000 144 H 8 Z -0.000006 0.000064 -0.000071 0.000010 0.000000 145 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.024450 146 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.050878 147 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.087927 148 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.055461 149 NI 9 S -0.000002 0.000000 -0.000001 -0.000003 -0.330136 150 NI 9 S 0.000000 0.000000 0.000000 0.000000 -0.467723 151 NI 9 S 0.000008 0.000000 0.000002 0.000011 0.646653 152 NI 9 S 0.000083 0.000000 0.000018 0.000098 0.528255 153 NI 9 S -0.000322 0.000000 -0.000063 -0.000361 0.049610 154 NI 9 S 0.000392 0.000000 0.000080 0.000454 0.031359 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 156 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000006 157 NI 9 Z 0.000000 0.000000 0.000000 0.000000 -0.000010 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 159 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000007 160 NI 9 Z 0.000000 0.000000 0.000000 0.000000 -0.000013 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 162 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000005 163 NI 9 Z 0.000001 0.000000 0.000000 0.000001 -0.000006 164 NI 9 X 0.000000 -0.000001 0.000000 0.000000 0.000000 165 NI 9 Y 0.000000 0.000000 0.000000 0.000001 0.000022 166 NI 9 Z -0.000002 0.000000 0.000000 -0.000001 0.000028 167 NI 9 X 0.000000 0.000001 0.000000 0.000000 0.000000 168 NI 9 Y 0.000000 0.000000 0.000000 -0.000001 0.000017 169 NI 9 Z 0.000003 0.000000 0.000001 0.000003 0.000034 170 NI 9 X 0.000000 -0.000002 0.000000 0.000000 0.000000 171 NI 9 Y 0.000000 0.000000 0.000001 0.000002 -0.000002 172 NI 9 Z -0.000006 0.000000 -0.000001 -0.000005 0.000012 173 NI 9 X 0.000000 0.000003 0.000000 0.000000 0.000000 174 NI 9 Y 0.000001 0.000000 -0.000001 -0.000003 0.000008 175 NI 9 Z 0.000008 0.000000 0.000001 0.000006 0.000008 176 NI 9 X 0.000000 -0.000002 0.000000 0.000000 0.000000 177 NI 9 Y 0.000000 0.000000 0.000001 0.000002 -0.000001 178 NI 9 Z -0.000006 0.000000 -0.000001 -0.000004 -0.000002 179 NI 9 XX -0.000010 0.000000 -0.000003 -0.000015 0.020132 180 NI 9 YY -0.000010 0.000000 -0.000003 -0.000015 0.025123 181 NI 9 ZZ -0.000010 0.000000 -0.000003 -0.000015 0.024430 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 184 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 -0.003921 185 NI 9 XX 0.000021 0.000000 0.000004 0.000020 -0.012063 186 NI 9 YY 0.000021 0.000000 0.000004 0.000020 -0.012066 187 NI 9 ZZ 0.000020 0.000000 0.000004 0.000020 -0.012006 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 190 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 0.000403 191 NI 9 XX -0.000100 0.000000 -0.000020 -0.000116 -0.009498 192 NI 9 YY -0.000100 0.000000 -0.000020 -0.000116 -0.009424 193 NI 9 ZZ -0.000099 0.000000 -0.000020 -0.000116 -0.009452 194 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000001 0.000000 0.000000 0.000000 196 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 -0.000158 11 12 13 14 15 -2.5117 -2.4847 -2.4803 -1.0460 -0.9232 A' A' A'' A' A' 1 O 1 S 0.000000 0.000000 0.000000 -0.092434 -0.065538 2 O 1 S -0.000002 0.000003 0.000000 -0.154277 -0.109508 3 O 1 S 0.000079 -0.000107 0.000000 0.031096 0.010727 4 O 1 S -0.000172 0.000234 0.000000 0.448102 0.351595 5 O 1 S 0.000046 -0.000072 0.000000 0.200516 0.141157 6 O 1 X 0.000000 0.000000 0.000001 0.000000 0.000000 7 O 1 Y 0.000000 0.000001 0.000000 0.118367 0.061118 8 O 1 Z 0.000003 -0.000002 0.000000 0.000083 0.000130 9 O 1 X 0.000000 0.000000 -0.000008 0.000000 0.000000 10 O 1 Y 0.000006 -0.000015 0.000000 0.054080 0.025276 11 O 1 Z -0.000040 0.000025 0.000000 0.000190 -0.000078 12 O 1 X 0.000000 0.000000 0.000022 0.000000 0.000000 13 O 1 Y -0.000006 0.000016 0.000000 0.008612 -0.005373 14 O 1 Z 0.000061 -0.000040 0.000000 -0.000097 0.000450 15 O 1 XX 0.000039 -0.000053 0.000000 -0.022170 -0.020885 16 O 1 YY 0.000040 -0.000055 0.000000 -0.003034 -0.010391 17 O 1 ZZ 0.000039 -0.000053 0.000000 -0.021542 -0.019490 18 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 YZ -0.000001 0.000000 0.000000 -0.000021 0.000008 21 O XXX 0.000000 0.000000 0.000002 0.000000 0.000000 22 O YYY -0.000001 0.000003 0.000000 0.006662 0.004760 23 O ZZZ 0.000010 -0.000006 0.000000 -0.000040 0.000044 24 O XXY -0.000001 0.000002 0.000000 -0.000699 -0.000076 25 O XXZ 0.000004 -0.000002 0.000000 -0.000007 0.000021 26 O YYX 0.000000 0.000000 0.000001 0.000000 0.000000 27 O YYZ 0.000004 -0.000003 0.000000 -0.000021 0.000029 28 O ZZX 0.000000 0.000000 0.000001 0.000000 0.000000 29 O ZZY -0.000001 0.000002 0.000000 -0.000869 0.000291 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000000 0.000000 0.000000 -0.082815 0.019068 32 C 2 S 0.000000 0.000000 0.000000 -0.126131 0.029251 33 C 2 S -0.000002 -0.000017 0.000000 0.068194 -0.009409 34 C 2 S 0.000002 0.000045 0.000000 0.269217 -0.079421 35 C 2 S 0.000004 -0.000046 0.000000 0.044731 0.005113 36 C 2 X 0.000000 0.000000 0.000001 0.000000 0.000000 37 C 2 Y 0.000001 -0.000001 0.000000 -0.100426 -0.197009 38 C 2 Z -0.000004 0.000003 0.000000 -0.000781 0.000130 39 C 2 X 0.000000 0.000000 -0.000015 0.000000 0.000000 40 C 2 Y -0.000011 0.000006 0.000000 -0.031002 -0.082807 41 C 2 Z 0.000061 -0.000046 0.000000 0.000891 -0.000013 42 C 2 X 0.000000 0.000000 -0.000081 0.000000 0.000000 43 C 2 Y 0.000038 -0.000081 0.000000 -0.012315 -0.005649 44 C 2 Z -0.000144 0.000106 0.000000 0.000268 0.000145 45 C 2 XX -0.000002 -0.000008 0.000000 0.007631 -0.017822 46 C 2 YY -0.000002 -0.000007 0.000000 0.035601 0.014970 47 C 2 ZZ -0.000002 -0.000008 0.000000 -0.009575 0.003497 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 2 YZ 0.000000 0.000000 0.000000 -0.000005 0.000032 51 C XXX 0.000000 0.000000 0.000002 0.000000 0.000000 52 C YYY 0.000002 -0.000004 0.000000 -0.005756 -0.000471 53 C ZZZ -0.000017 0.000013 0.000000 -0.000103 0.000002 54 C XXY 0.000002 -0.000002 0.000000 0.008586 0.000551 55 C XXZ -0.000006 0.000004 0.000000 -0.000229 0.000164 56 C YYX 0.000000 0.000000 0.000001 0.000000 0.000000 57 C YYZ -0.000005 0.000004 0.000000 -0.000109 -0.000098 58 C ZZX 0.000000 0.000000 0.000001 0.000000 0.000000 59 C ZZY 0.000001 -0.000002 0.000000 0.002872 0.005236 60 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 3 S 0.000000 0.000000 0.000000 -0.035574 0.070105 62 N 3 S 0.000000 -0.000001 0.000002 -0.057444 0.113680 63 N 3 S 0.000018 0.000026 -0.000062 0.016657 -0.032835 64 N 3 S -0.000039 -0.000059 0.000140 0.148239 -0.303508 65 N 3 S 0.000009 0.000036 -0.000068 0.077798 -0.155063 66 N 3 X -0.000001 0.000001 0.000000 0.026487 -0.028894 67 N 3 Y 0.000000 0.000001 0.000001 -0.023336 -0.006425 68 N 3 Z 0.000004 -0.000003 0.000000 0.005378 -0.013953 69 N 3 X 0.000010 -0.000011 -0.000001 0.016684 -0.012339 70 N 3 Y 0.000001 -0.000005 -0.000006 -0.011450 -0.005861 71 N 3 Z -0.000044 0.000034 -0.000004 0.003619 -0.008709 72 N 3 X -0.000014 0.000027 -0.000007 0.007784 -0.003471 73 N 3 Y -0.000006 0.000022 0.000035 0.000537 -0.002287 74 N 3 Z 0.000067 -0.000049 0.000004 0.000706 -0.002259 75 N 3 XX 0.000009 0.000013 -0.000031 0.000762 -0.005262 76 N 3 YY 0.000009 0.000014 -0.000031 0.001610 -0.000028 77 N 3 ZZ 0.000009 0.000013 -0.000031 -0.006256 0.010733 78 N 3 XY 0.000000 0.000000 0.000000 -0.002394 0.000185 79 N 3 XZ -0.000001 0.000001 0.000000 -0.000068 0.000391 80 N 3 YZ 0.000000 0.000000 0.000000 0.000169 -0.001213 81 N XXX -0.000002 0.000002 0.000001 -0.001159 -0.003071 82 N YYY 0.000000 0.000003 0.000002 0.000250 -0.002660 83 N ZZZ 0.000012 -0.000009 0.000001 -0.000204 0.000264 84 N XXY 0.000000 0.000000 0.000001 -0.001254 0.003123 85 N XXZ 0.000004 -0.000003 0.000001 0.000192 -0.000719 86 N YYX -0.000001 0.000001 0.000000 0.000645 0.000661 87 N YYZ 0.000005 -0.000004 0.000000 0.000488 -0.001067 88 N ZZX -0.000001 0.000001 0.000000 -0.000974 0.000216 89 N ZZY 0.000000 0.000001 0.000001 0.000575 0.000506 90 N XYZ 0.000000 0.000000 0.000000 0.000153 -0.000210 91 N 4 S 0.000000 0.000000 0.000000 -0.035574 0.070105 92 N 4 S 0.000000 -0.000001 -0.000002 -0.057444 0.113680 93 N 4 S 0.000018 0.000026 0.000062 0.016657 -0.032835 94 N 4 S -0.000039 -0.000059 -0.000140 0.148239 -0.303508 95 N 4 S 0.000009 0.000036 0.000068 0.077798 -0.155063 96 N 4 X 0.000001 -0.000001 0.000000 -0.026487 0.028894 97 N 4 Y 0.000000 0.000001 -0.000001 -0.023336 -0.006425 98 N 4 Z 0.000004 -0.000003 0.000000 0.005378 -0.013953 99 N 4 X -0.000010 0.000011 -0.000001 -0.016684 0.012339 100 N 4 Y 0.000001 -0.000005 0.000006 -0.011450 -0.005861 101 N 4 Z -0.000044 0.000034 0.000004 0.003619 -0.008709 102 N 4 X 0.000014 -0.000027 -0.000007 -0.007784 0.003471 103 N 4 Y -0.000006 0.000022 -0.000035 0.000537 -0.002287 104 N 4 Z 0.000067 -0.000049 -0.000004 0.000706 -0.002259 105 N 4 XX 0.000009 0.000013 0.000031 0.000762 -0.005262 106 N 4 YY 0.000009 0.000014 0.000031 0.001610 -0.000028 107 N 4 ZZ 0.000009 0.000013 0.000031 -0.006256 0.010733 108 N 4 XY 0.000000 0.000000 0.000000 0.002394 -0.000185 109 N 4 XZ 0.000001 -0.000001 0.000000 0.000068 -0.000391 110 N 4 YZ 0.000000 0.000000 0.000000 0.000169 -0.001213 111 N XXX 0.000002 -0.000002 0.000001 0.001159 0.003071 112 N YYY 0.000000 0.000003 -0.000002 0.000250 -0.002660 113 N ZZZ 0.000012 -0.000009 -0.000001 -0.000204 0.000264 114 N XXY 0.000000 0.000000 -0.000001 -0.001254 0.003123 115 N XXZ 0.000004 -0.000003 -0.000001 0.000192 -0.000719 116 N YYX 0.000001 -0.000001 0.000000 -0.000645 -0.000661 117 N YYZ 0.000005 -0.000004 0.000000 0.000488 -0.001067 118 N ZZX 0.000001 -0.000001 0.000000 0.000974 -0.000216 119 N ZZY 0.000000 0.000001 -0.000001 0.000575 0.000506 120 N XYZ 0.000000 0.000000 0.000000 -0.000153 0.000210 121 H 5 S 0.000001 -0.000001 -0.000001 0.020119 -0.042237 122 H 5 S -0.000001 0.000002 0.000009 0.016500 -0.035520 123 H 5 S -0.000010 0.000013 -0.000010 0.002163 -0.001635 124 H 5 X 0.000001 -0.000001 0.000000 0.003464 -0.005066 125 H 5 Y 0.000000 0.000000 0.000000 0.000705 -0.003405 126 H 5 Z 0.000000 0.000000 0.000000 -0.000427 0.000659 127 H 6 S 0.000001 -0.000001 0.000001 0.020119 -0.042237 128 H 6 S -0.000001 0.000002 -0.000009 0.016500 -0.035520 129 H 6 S -0.000010 0.000013 0.000010 0.002163 -0.001635 130 H 6 X -0.000001 0.000001 0.000000 -0.003464 0.005066 131 H 6 Y 0.000000 0.000000 0.000000 0.000705 -0.003405 132 H 6 Z 0.000000 0.000000 0.000000 -0.000427 0.000659 133 H 7 S 0.000001 0.000001 0.000000 0.017312 -0.053538 134 H 7 S -0.000001 -0.000009 -0.000001 0.011673 -0.043761 135 H 7 S -0.000007 0.000006 -0.000022 0.000813 -0.004152 136 H 7 X 0.000000 0.000000 0.000000 0.000442 -0.001775 137 H 7 Y 0.000000 0.000001 0.000000 -0.002528 0.006784 138 H 7 Z 0.000000 0.000001 0.000000 -0.000370 0.000885 139 H 8 S 0.000001 0.000001 0.000000 0.017312 -0.053538 140 H 8 S -0.000001 -0.000009 0.000001 0.011673 -0.043761 141 H 8 S -0.000007 0.000006 0.000022 0.000813 -0.004152 142 H 8 X 0.000000 0.000000 0.000000 -0.000442 0.001775 143 H 8 Y 0.000000 0.000001 0.000000 -0.002528 0.006784 144 H 8 Z 0.000000 0.000001 0.000000 -0.000370 0.000885 145 NI 9 S 0.000001 -0.000002 0.000000 0.000000 0.000000 146 NI 9 S 0.000001 -0.000004 0.000000 0.000000 0.000000 147 NI 9 S 0.000002 -0.000006 0.000000 0.000000 0.000000 148 NI 9 S 0.000001 -0.000004 0.000000 0.000000 0.000000 149 NI 9 S -0.000008 0.000025 0.000000 0.000002 -0.000002 150 NI 9 S -0.000013 0.000029 0.000000 0.000000 0.000000 151 NI 9 S 0.000022 -0.000034 0.000000 -0.000007 0.000007 152 NI 9 S 0.000074 -0.000139 0.000000 0.000346 -0.000314 153 NI 9 S -0.000346 0.000243 0.000000 -0.001650 0.001504 154 NI 9 S 0.000400 -0.000218 0.000000 0.001887 -0.001710 155 NI 9 X 0.000000 0.000000 -0.150688 0.000000 0.000000 156 NI 9 Y -0.112121 -0.100985 0.000000 0.000000 0.000000 157 NI 9 Z 0.101241 -0.111840 0.000000 0.000000 0.000000 158 NI 9 X 0.000000 0.000000 -0.196619 0.000000 0.000000 159 NI 9 Y -0.146185 -0.131765 0.000000 0.000000 0.000000 160 NI 9 Z 0.132000 -0.145929 0.000000 0.000000 0.000000 161 NI 9 X 0.000000 0.000000 -0.064325 0.000000 0.000000 162 NI 9 Y -0.048515 -0.043124 0.000000 0.000000 0.000001 163 NI 9 Z 0.043808 -0.047761 0.000000 0.000001 -0.000001 164 NI 9 X 0.000000 0.000000 0.362376 0.000000 0.000000 165 NI 9 Y 0.270778 0.242797 0.000000 0.000001 -0.000002 166 NI 9 Z -0.244506 0.268900 0.000000 -0.000002 0.000002 167 NI 9 X 0.000000 0.000000 0.543831 0.000000 0.000000 168 NI 9 Y 0.405056 0.364617 0.000000 -0.000003 0.000006 169 NI 9 Z -0.365750 0.403810 0.000000 0.000006 -0.000006 170 NI 9 X 0.000000 0.000000 0.237348 0.000000 0.000000 171 NI 9 Y 0.172608 0.159036 0.000000 0.000007 -0.000013 172 NI 9 Z -0.155852 0.176123 0.000000 -0.000012 0.000013 173 NI 9 X 0.000000 0.000000 0.012163 0.000000 0.000000 174 NI 9 Y 0.009451 0.007987 0.000000 -0.000014 0.000025 175 NI 9 Z -0.008523 0.008835 0.000000 0.000022 -0.000025 176 NI 9 X 0.000000 0.000000 0.001658 0.000000 0.000000 177 NI 9 Y 0.001499 0.001095 0.000000 0.000014 -0.000025 178 NI 9 Z -0.001358 0.001218 0.000000 -0.000024 0.000025 179 NI 9 XX 0.000007 0.000001 0.000000 0.000007 -0.000008 180 NI 9 YY 0.000018 -0.000001 0.000000 0.000007 -0.000009 181 NI 9 ZZ -0.000016 0.000014 0.000000 0.000008 -0.000009 182 NI 9 XY 0.000000 0.000000 0.000010 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000018 0.000000 0.000000 184 NI 9 YZ 0.000009 0.000035 0.000000 0.000000 0.000001 185 NI 9 XX 0.000031 -0.000025 0.000000 0.000136 -0.000126 186 NI 9 YY 0.000029 -0.000031 0.000000 0.000136 -0.000126 187 NI 9 ZZ 0.000017 -0.000012 0.000000 0.000136 -0.000125 188 NI 9 XY 0.000000 0.000000 -0.000001 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000010 0.000000 0.000000 190 NI 9 YZ 0.000008 0.000011 0.000000 0.000001 -0.000001 191 NI 9 XX -0.000101 0.000054 0.000000 -0.000473 0.000429 192 NI 9 YY -0.000083 0.000061 0.000000 -0.000472 0.000428 193 NI 9 ZZ -0.000114 0.000063 0.000000 -0.000470 0.000425 194 NI 9 XY 0.000000 0.000000 0.000007 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000005 0.000000 0.000000 196 NI 9 YZ -0.000003 0.000009 0.000000 -0.000003 0.000004 16 17 18 19 20 -0.8856 -0.6237 -0.5606 -0.5483 -0.4802 A'' A' A'' A' A'' 1 O 1 S 0.000000 0.029104 0.000000 -0.030453 0.000000 2 O 1 S 0.000000 0.049176 0.000000 -0.051894 0.000000 3 O 1 S 0.000000 -0.006133 0.000000 0.007945 0.000000 4 O 1 S 0.000000 -0.162014 0.000000 0.165501 0.000000 5 O 1 S 0.000000 -0.092682 0.000000 0.150819 0.000000 6 O 1 X -0.024598 0.000000 0.102437 0.000000 -0.055711 7 O 1 Y 0.000000 0.036060 0.000000 -0.067647 0.000000 8 O 1 Z 0.000000 -0.004621 0.000000 0.003109 0.000000 9 O 1 X -0.011692 0.000000 0.065352 0.000000 -0.035065 10 O 1 Y 0.000000 0.023359 0.000000 -0.029247 0.000000 11 O 1 Z 0.000000 -0.002833 0.000000 0.003380 0.000000 12 O 1 X -0.002766 0.000000 0.022660 0.000000 -0.012489 13 O 1 Y 0.000000 0.018390 0.000000 -0.013942 0.000000 14 O 1 Z 0.000000 -0.003270 0.000000 -0.001254 0.000000 15 O 1 XX 0.000000 0.006534 0.000000 -0.007092 0.000000 16 O 1 YY 0.000000 0.007920 0.000000 -0.011662 0.000000 17 O 1 ZZ 0.000000 0.006371 0.000000 -0.004768 0.000000 18 O 1 XY -0.004202 0.000000 0.010916 0.000000 -0.005195 19 O 1 XZ -0.000021 0.000000 -0.000066 0.000000 0.000071 20 O 1 YZ 0.000000 -0.000582 0.000000 0.000252 0.000000 21 O XXX -0.000233 0.000000 -0.000413 0.000000 0.000632 22 O YYY 0.000000 -0.002085 0.000000 -0.002639 0.000000 23 O ZZZ 0.000000 -0.000024 0.000000 -0.000326 0.000000 24 O XXY 0.000000 -0.000732 0.000000 -0.000698 0.000000 25 O XXZ 0.000000 -0.000014 0.000000 -0.000155 0.000000 26 O YYX -0.001906 0.000000 0.003465 0.000000 -0.001551 27 O YYZ 0.000000 -0.000138 0.000000 -0.000075 0.000000 28 O ZZX -0.000082 0.000000 -0.000042 0.000000 -0.000031 29 O ZZY 0.000000 -0.000943 0.000000 -0.000517 0.000000 30 O XYZ -0.000012 0.000000 -0.000046 0.000000 0.000014 31 C 2 S 0.000000 -0.071451 0.000000 0.019248 0.000000 32 C 2 S 0.000000 -0.112178 0.000000 0.030217 0.000000 33 C 2 S 0.000000 0.048437 0.000000 -0.002310 0.000000 34 C 2 S 0.000000 0.305094 0.000000 -0.114168 0.000000 35 C 2 S 0.000000 0.076904 0.000000 -0.055953 0.000000 36 C 2 X -0.154802 0.000000 0.256330 0.000000 -0.206777 37 C 2 Y 0.000000 0.155533 0.000000 0.033047 0.000000 38 C 2 Z 0.000000 -0.015131 0.000000 0.007718 0.000000 39 C 2 X -0.063237 0.000000 0.141164 0.000000 -0.084997 40 C 2 Y 0.000000 0.080795 0.000000 0.043005 0.000000 41 C 2 Z 0.000000 -0.002611 0.000000 0.005247 0.000000 42 C 2 X -0.002171 0.000000 0.011723 0.000000 -0.018377 43 C 2 Y 0.000000 0.022618 0.000000 -0.038771 0.000000 44 C 2 Z 0.000000 0.003819 0.000000 0.000623 0.000000 45 C 2 XX 0.000000 0.012342 0.000000 -0.019246 0.000000 46 C 2 YY 0.000000 0.006967 0.000000 0.023046 0.000000 47 C 2 ZZ 0.000000 -0.005126 0.000000 0.006207 0.000000 48 C 2 XY -0.016388 0.000000 0.003439 0.000000 -0.024100 49 C 2 XZ 0.000213 0.000000 -0.001330 0.000000 0.001274 50 C 2 YZ 0.000000 -0.000592 0.000000 0.000748 0.000000 51 C XXX -0.001300 0.000000 0.000403 0.000000 0.004789 52 C YYY 0.000000 -0.005503 0.000000 0.000658 0.000000 53 C ZZZ 0.000000 -0.000295 0.000000 -0.000510 0.000000 54 C XXY 0.000000 0.005579 0.000000 -0.003733 0.000000 55 C XXZ 0.000000 -0.000598 0.000000 -0.000114 0.000000 56 C YYX -0.001744 0.000000 -0.001816 0.000000 -0.011059 57 C YYZ 0.000000 -0.000474 0.000000 0.000505 0.000000 58 C ZZX 0.002917 0.000000 -0.005934 0.000000 0.002634 59 C ZZY 0.000000 -0.003776 0.000000 -0.002727 0.000000 60 C XYZ -0.000026 0.000000 -0.000354 0.000000 0.000039 61 N 3 S -0.085321 0.023057 -0.005853 0.004064 -0.007024 62 N 3 S -0.138380 0.038064 -0.009415 0.006138 -0.011849 63 N 3 S 0.031424 -0.014247 -0.010759 0.018423 0.006280 64 N 3 S 0.393234 -0.099584 0.055831 -0.066833 0.029368 65 N 3 S 0.189501 -0.086875 0.039915 -0.004621 0.030338 66 N 3 X -0.006020 0.223701 -0.079435 0.107346 0.272876 67 N 3 Y -0.012377 -0.080259 0.252243 0.240925 0.094169 68 N 3 Z 0.018308 -0.024739 0.019535 0.009799 -0.009587 69 N 3 X -0.006663 0.132569 -0.036322 0.063278 0.168350 70 N 3 Y -0.001231 -0.043711 0.139921 0.146508 0.055741 71 N 3 Z 0.011342 -0.015552 0.012054 0.005041 -0.004692 72 N 3 X -0.004761 0.050550 -0.029432 0.052206 0.097073 73 N 3 Y 0.003961 -0.023747 0.066448 0.069734 0.021344 74 N 3 Z 0.002962 -0.008075 0.006743 0.002659 -0.006660 75 N 3 XX -0.003593 0.005244 -0.013379 0.004407 -0.007172 76 N 3 YY 0.000090 -0.008220 -0.002106 0.016441 0.008206 77 N 3 ZZ -0.016473 0.000745 -0.007293 0.010121 0.001237 78 N 3 XY -0.000561 -0.009279 0.005698 -0.003636 -0.012759 79 N 3 XZ -0.001300 0.003284 -0.000892 0.002800 0.004521 80 N 3 YZ 0.001057 -0.001273 0.005122 0.005203 0.002868 81 N XXX -0.000356 0.004542 -0.002687 0.003408 0.001042 82 N YYY 0.001224 -0.001198 0.006774 0.003206 0.001425 83 N ZZZ -0.000247 0.000629 -0.000531 -0.000190 0.000088 84 N XXY -0.004227 0.000103 0.003120 0.001982 0.000468 85 N XXZ 0.000847 -0.000985 0.000350 -0.000140 -0.000935 86 N YYX 0.000896 0.000768 -0.002706 0.001974 0.003673 87 N YYZ 0.001386 -0.000784 0.000818 0.000642 0.000189 88 N ZZX 0.000790 -0.002882 0.000123 -0.001128 -0.002530 89 N ZZY -0.000363 0.000703 -0.001721 -0.002663 -0.000498 90 N XYZ 0.000196 0.000414 -0.000327 -0.000277 0.000245 91 N 4 S 0.085321 0.023057 0.005853 0.004064 0.007024 92 N 4 S 0.138380 0.038064 0.009415 0.006138 0.011849 93 N 4 S -0.031424 -0.014247 0.010759 0.018423 -0.006280 94 N 4 S -0.393234 -0.099584 -0.055831 -0.066833 -0.029368 95 N 4 S -0.189501 -0.086875 -0.039915 -0.004621 -0.030338 96 N 4 X -0.006020 -0.223701 -0.079435 -0.107346 0.272876 97 N 4 Y 0.012377 -0.080259 -0.252243 0.240925 -0.094169 98 N 4 Z -0.018308 -0.024739 -0.019535 0.009799 0.009587 99 N 4 X -0.006663 -0.132569 -0.036322 -0.063278 0.168350 100 N 4 Y 0.001231 -0.043711 -0.139921 0.146508 -0.055741 101 N 4 Z -0.011342 -0.015552 -0.012054 0.005041 0.004692 102 N 4 X -0.004761 -0.050550 -0.029432 -0.052206 0.097073 103 N 4 Y -0.003961 -0.023747 -0.066448 0.069734 -0.021344 104 N 4 Z -0.002962 -0.008075 -0.006743 0.002659 0.006660 105 N 4 XX 0.003593 0.005244 0.013379 0.004407 0.007172 106 N 4 YY -0.000090 -0.008220 0.002106 0.016441 -0.008206 107 N 4 ZZ 0.016473 0.000745 0.007293 0.010121 -0.001237 108 N 4 XY -0.000561 0.009279 0.005698 0.003636 -0.012759 109 N 4 XZ -0.001300 -0.003284 -0.000892 -0.002800 0.004521 110 N 4 YZ -0.001057 -0.001273 -0.005122 0.005203 -0.002868 111 N XXX -0.000356 -0.004542 -0.002687 -0.003408 0.001042 112 N YYY -0.001224 -0.001198 -0.006774 0.003206 -0.001425 113 N ZZZ 0.000247 0.000629 0.000531 -0.000190 -0.000088 114 N XXY 0.004227 0.000103 -0.003120 0.001982 -0.000468 115 N XXZ -0.000847 -0.000985 -0.000350 -0.000140 0.000935 116 N YYX 0.000896 -0.000768 -0.002706 -0.001974 0.003673 117 N YYZ -0.001386 -0.000784 -0.000818 0.000642 -0.000189 118 N ZZX 0.000790 0.002882 0.000123 0.001128 -0.002530 119 N ZZY 0.000363 0.000703 0.001721 -0.002663 0.000498 120 N XYZ 0.000196 -0.000414 -0.000327 0.000277 0.000245 121 H 5 S 0.067086 -0.084653 -0.018750 -0.097191 -0.130508 122 H 5 S 0.055804 -0.087596 -0.026314 -0.104753 -0.164009 123 H 5 S 0.005282 -0.022076 -0.008522 -0.016818 -0.047905 124 H 5 X 0.007763 -0.004564 -0.005945 -0.008887 -0.007744 125 H 5 Y 0.004016 -0.008058 0.005897 -0.000646 -0.008050 126 H 5 Z -0.000814 0.000588 0.000773 0.001272 0.001523 127 H 6 S -0.067086 -0.084653 0.018750 -0.097191 0.130508 128 H 6 S -0.055804 -0.087596 0.026314 -0.104753 0.164009 129 H 6 S -0.005282 -0.022076 0.008522 -0.016818 0.047905 130 H 6 X 0.007763 0.004564 -0.005945 0.008887 -0.007744 131 H 6 Y -0.004016 -0.008058 -0.005897 -0.000646 0.008050 132 H 6 Z 0.000814 0.000588 -0.000773 0.001272 -0.001523 133 H 7 S 0.061371 -0.061100 0.116457 0.106504 0.050240 134 H 7 S 0.050983 -0.065928 0.135866 0.130303 0.068867 135 H 7 S 0.002520 -0.017419 0.031796 0.042775 0.025143 136 H 7 X -0.000100 0.005624 -0.001734 0.005177 0.006918 137 H 7 Y -0.007709 0.006153 -0.010651 -0.009350 -0.004223 138 H 7 Z -0.000989 0.000775 -0.001917 -0.001848 -0.001422 139 H 8 S -0.061371 -0.061100 -0.116457 0.106504 -0.050240 140 H 8 S -0.050983 -0.065928 -0.135866 0.130303 -0.068867 141 H 8 S -0.002520 -0.017419 -0.031796 0.042775 -0.025143 142 H 8 X -0.000100 -0.005624 -0.001734 -0.005177 0.006918 143 H 8 Y 0.007709 0.006153 0.010651 -0.009350 0.004223 144 H 8 Z 0.000989 0.000775 0.001917 -0.001848 0.001422 145 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 146 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 147 NI 9 S 0.000000 -0.000001 0.000000 -0.000002 0.000000 148 NI 9 S 0.000000 0.000000 0.000000 -0.000001 0.000000 149 NI 9 S 0.000000 -0.000004 0.000000 -0.000014 0.000000 150 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 151 NI 9 S 0.000000 0.000018 0.000000 0.000053 0.000000 152 NI 9 S 0.000000 -0.001059 0.000000 -0.001358 0.000000 153 NI 9 S 0.000000 0.005045 0.000000 0.006679 0.000000 154 NI 9 S 0.000000 -0.005785 0.000000 -0.007488 0.000000 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 156 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000000 157 NI 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000001 159 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000000 160 NI 9 Z 0.000000 0.000001 0.000000 0.000001 0.000000 161 NI 9 X 0.000001 0.000000 0.000000 0.000000 -0.000001 162 NI 9 Y 0.000000 0.000001 0.000000 0.000000 0.000000 163 NI 9 Z 0.000000 -0.000002 0.000000 -0.000003 0.000000 164 NI 9 X -0.000002 0.000000 0.000001 0.000000 0.000004 165 NI 9 Y 0.000000 -0.000002 0.000000 0.000001 0.000000 166 NI 9 Z 0.000000 0.000004 0.000000 0.000009 0.000000 167 NI 9 X 0.000005 0.000000 -0.000002 0.000000 -0.000011 168 NI 9 Y 0.000000 0.000004 0.000000 -0.000001 0.000000 169 NI 9 Z 0.000000 -0.000012 0.000000 -0.000022 0.000000 170 NI 9 X -0.000010 0.000000 0.000005 0.000000 0.000025 171 NI 9 Y 0.000000 -0.000009 0.000000 0.000003 0.000000 172 NI 9 Z 0.000000 0.000027 0.000000 0.000053 0.000000 173 NI 9 X 0.000020 0.000000 -0.000011 0.000000 -0.000053 174 NI 9 Y 0.000000 0.000018 0.000000 -0.000005 0.000000 175 NI 9 Z 0.000000 -0.000052 0.000000 -0.000106 0.000000 176 NI 9 X -0.000020 0.000000 0.000014 0.000000 0.000064 177 NI 9 Y 0.000000 -0.000018 0.000000 0.000004 0.000000 178 NI 9 Z 0.000000 0.000057 0.000000 0.000111 0.000000 179 NI 9 XX 0.000000 -0.000020 0.000000 -0.000067 0.000000 180 NI 9 YY 0.000000 -0.000020 0.000000 -0.000067 0.000000 181 NI 9 ZZ 0.000000 -0.000019 0.000000 -0.000070 0.000000 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000001 183 NI 9 XZ 0.000000 0.000000 -0.000002 0.000000 -0.000004 184 NI 9 YZ 0.000000 -0.000001 0.000000 0.000002 0.000000 185 NI 9 XX 0.000000 -0.000413 0.000000 -0.000582 0.000000 186 NI 9 YY 0.000000 -0.000413 0.000000 -0.000583 0.000000 187 NI 9 ZZ 0.000000 -0.000414 0.000000 -0.000577 0.000000 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ -0.000001 0.000000 0.000001 0.000000 0.000002 190 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 191 NI 9 XX 0.000000 0.001447 0.000000 0.001869 0.000000 192 NI 9 YY 0.000000 0.001449 0.000000 0.001874 0.000000 193 NI 9 ZZ 0.000000 0.001452 0.000000 0.001851 0.000000 194 NI 9 XY -0.000001 0.000000 -0.000001 0.000000 0.000004 195 NI 9 XZ 0.000003 0.000000 -0.000007 0.000000 -0.000014 196 NI 9 YZ 0.000000 -0.000002 0.000000 0.000004 0.000000 21 22 23 24 25 -0.4318 -0.4145 -0.2837 -0.2733 -0.2668 A' A' A'' A' A'' 1 O 1 S 0.012599 0.049411 0.000000 0.000191 0.000000 2 O 1 S 0.021346 0.082631 0.000000 0.000295 0.000000 3 O 1 S 0.001132 0.038430 0.000000 0.001298 0.000000 4 O 1 S -0.078196 -0.377967 0.000000 -0.002798 0.000000 5 O 1 S -0.068073 -0.271370 0.000000 -0.022338 0.000000 6 O 1 X 0.000000 0.000000 -0.160258 0.000000 0.458216 7 O 1 Y 0.084200 0.398539 0.000000 0.008990 0.000000 8 O 1 Z 0.225187 -0.053656 0.000000 0.384808 0.000000 9 O 1 X 0.000000 0.000000 -0.116434 0.000000 0.323845 10 O 1 Y 0.047624 0.217701 0.000000 -0.003524 0.000000 11 O 1 Z 0.154018 -0.037121 0.000000 0.278772 0.000000 12 O 1 X 0.000000 0.000000 -0.080288 0.000000 0.247674 13 O 1 Y 0.027178 0.151167 0.000000 0.009476 0.000000 14 O 1 Z 0.077852 -0.019210 0.000000 0.209199 0.000000 15 O 1 XX 0.003332 0.028412 0.000000 0.000653 0.000000 16 O 1 YY 0.008959 0.055632 0.000000 0.000904 0.000000 17 O 1 ZZ 0.003352 0.028563 0.000000 0.000861 0.000000 18 O 1 XY 0.000000 0.000000 -0.005523 0.000000 0.013021 19 O 1 XZ 0.000000 0.000000 -0.001995 0.000000 -0.000571 20 O 1 YZ 0.016019 -0.003524 0.000000 0.014020 0.000000 21 O XXX 0.000000 0.000000 0.001492 0.000000 -0.002452 22 O YYY 0.000966 0.006887 0.000000 0.001427 0.000000 23 O ZZZ -0.001119 0.000315 0.000000 -0.001678 0.000000 24 O XXY -0.000444 -0.001628 0.000000 0.000502 0.000000 25 O XXZ -0.000906 0.000227 0.000000 -0.001536 0.000000 26 O YYX 0.000000 0.000000 -0.000019 0.000000 0.000317 27 O YYZ 0.002754 -0.000589 0.000000 0.000418 0.000000 28 O ZZX 0.000000 0.000000 0.000394 0.000000 -0.000366 29 O ZZY -0.000288 -0.000519 0.000000 0.000555 0.000000 30 O XYZ 0.000000 0.000000 -0.000682 0.000000 -0.000239 31 C 2 S -0.012232 -0.030643 0.000000 0.002520 0.000000 32 C 2 S -0.019541 -0.048987 0.000000 0.004203 0.000000 33 C 2 S 0.013147 -0.023983 0.000000 -0.015652 0.000000 34 C 2 S 0.045015 0.263949 0.000000 0.021551 0.000000 35 C 2 S 0.025768 0.021631 0.000000 0.017177 0.000000 36 C 2 X 0.000000 0.000000 -0.020753 0.000000 -0.015425 37 C 2 Y -0.045299 -0.278458 0.000000 -0.011818 0.000000 38 C 2 Z 0.314811 -0.065987 0.000000 0.057389 0.000000 39 C 2 X 0.000000 0.000000 -0.026686 0.000000 0.105328 40 C 2 Y -0.022849 -0.134755 0.000000 -0.022289 0.000000 41 C 2 Z 0.198829 -0.044383 0.000000 0.060187 0.000000 42 C 2 X 0.000000 0.000000 -0.014519 0.000000 0.058669 43 C 2 Y 0.027977 0.080991 0.000000 -0.022142 0.000000 44 C 2 Z 0.050051 -0.014473 0.000000 0.057960 0.000000 45 C 2 XX 0.000042 -0.040102 0.000000 -0.008050 0.000000 46 C 2 YY 0.007439 0.005092 0.000000 -0.004601 0.000000 47 C 2 ZZ 0.001192 -0.025621 0.000000 -0.006406 0.000000 48 C 2 XY 0.000000 0.000000 0.020154 0.000000 -0.058976 49 C 2 XZ 0.000000 0.000000 -0.033975 0.000000 -0.011395 50 C 2 YZ -0.006121 0.002520 0.000000 -0.051876 0.000000 51 C XXX 0.000000 0.000000 0.005041 0.000000 -0.018677 52 C YYY -0.002316 -0.007797 0.000000 0.001356 0.000000 53 C ZZZ -0.009280 0.002311 0.000000 -0.005718 0.000000 54 C XXY 0.001252 0.001569 0.000000 0.000406 0.000000 55 C XXZ 0.004830 -0.000752 0.000000 -0.006793 0.000000 56 C YYX 0.000000 0.000000 -0.003242 0.000000 0.007562 57 C YYZ 0.011255 -0.002331 0.000000 0.007116 0.000000 58 C ZZX 0.000000 0.000000 0.002027 0.000000 -0.005276 59 C ZZY 0.000407 0.003903 0.000000 0.001559 0.000000 60 C XYZ 0.000000 0.000000 -0.006044 0.000000 -0.001904 61 N 3 S 0.007195 0.004995 0.014630 -0.006064 -0.015057 62 N 3 S 0.012129 0.008983 0.024185 -0.009943 -0.026496 63 N 3 S -0.006323 -0.024915 0.012311 -0.008784 0.038162 64 N 3 S -0.029797 0.025060 -0.119436 0.057737 0.007663 65 N 3 S -0.029984 -0.050415 -0.081648 0.023873 0.220339 66 N 3 X 0.004021 -0.039219 -0.007203 -0.011490 0.083602 67 N 3 Y 0.002259 0.088942 0.010754 0.015968 -0.086444 68 N 3 Z 0.190536 -0.033543 0.329609 -0.231362 0.116182 69 N 3 X 0.003701 -0.019006 -0.015242 -0.001857 0.086405 70 N 3 Y 0.000125 0.054344 0.008366 0.011597 -0.075654 71 N 3 Z 0.135339 -0.026500 0.247683 -0.172668 0.092742 72 N 3 X -0.004085 -0.038680 0.018580 -0.000225 0.054046 73 N 3 Y -0.009483 0.020073 -0.002238 0.039251 -0.041590 74 N 3 Z 0.086835 -0.013044 0.230088 -0.189443 0.087663 75 N 3 XX -0.003250 -0.018629 0.008088 -0.005993 0.015238 76 N 3 YY -0.001007 -0.003434 0.012123 -0.005163 0.008175 77 N 3 ZZ 0.001677 -0.011021 0.013510 -0.008551 0.016412 78 N 3 XY -0.000142 -0.002501 -0.001085 -0.000651 0.002971 79 N 3 XZ 0.009045 -0.002102 -0.000115 -0.000984 0.000581 80 N 3 YZ -0.005184 0.002844 -0.000730 -0.002468 -0.001491 81 N XXX -0.000835 -0.003930 0.002259 -0.000625 -0.005676 82 N YYY -0.000042 -0.000495 -0.000844 0.000850 0.004586 83 N ZZZ -0.004318 0.001047 -0.006576 0.004094 -0.002710 84 N XXY -0.000123 0.000677 -0.000991 0.001179 0.001571 85 N XXZ 0.003428 -0.000609 0.002017 -0.003007 0.000433 86 N YYX 0.000021 0.001443 0.001678 -0.000160 -0.004010 87 N YYZ 0.002731 -0.000238 0.003346 -0.001071 0.001168 88 N ZZX -0.000355 -0.000387 -0.000216 0.000271 -0.002709 89 N ZZY 0.000429 -0.000597 0.000856 -0.000841 0.001549 90 N XYZ -0.001131 -0.000016 0.000001 -0.001536 0.000599 91 N 4 S 0.007195 0.004995 -0.014630 -0.006064 0.015057 92 N 4 S 0.012129 0.008983 -0.024185 -0.009943 0.026496 93 N 4 S -0.006323 -0.024915 -0.012311 -0.008784 -0.038162 94 N 4 S -0.029797 0.025060 0.119436 0.057737 -0.007663 95 N 4 S -0.029984 -0.050415 0.081648 0.023873 -0.220339 96 N 4 X -0.004021 0.039219 -0.007203 0.011490 0.083602 97 N 4 Y 0.002259 0.088942 -0.010754 0.015968 0.086444 98 N 4 Z 0.190536 -0.033543 -0.329609 -0.231362 -0.116182 99 N 4 X -0.003701 0.019006 -0.015242 0.001857 0.086405 100 N 4 Y 0.000125 0.054344 -0.008366 0.011597 0.075654 101 N 4 Z 0.135339 -0.026500 -0.247683 -0.172668 -0.092742 102 N 4 X 0.004085 0.038680 0.018580 0.000225 0.054046 103 N 4 Y -0.009483 0.020073 0.002238 0.039251 0.041590 104 N 4 Z 0.086835 -0.013044 -0.230088 -0.189443 -0.087663 105 N 4 XX -0.003250 -0.018629 -0.008088 -0.005993 -0.015238 106 N 4 YY -0.001007 -0.003434 -0.012123 -0.005163 -0.008175 107 N 4 ZZ 0.001677 -0.011021 -0.013510 -0.008551 -0.016412 108 N 4 XY 0.000142 0.002501 -0.001085 0.000651 0.002971 109 N 4 XZ -0.009045 0.002102 -0.000115 0.000984 0.000581 110 N 4 YZ -0.005184 0.002844 0.000730 -0.002468 0.001491 111 N XXX 0.000835 0.003930 0.002259 0.000625 -0.005676 112 N YYY -0.000042 -0.000495 0.000844 0.000850 -0.004586 113 N ZZZ -0.004318 0.001047 0.006576 0.004094 0.002710 114 N XXY -0.000123 0.000677 0.000991 0.001179 -0.001571 115 N XXZ 0.003428 -0.000609 -0.002017 -0.003007 -0.000433 116 N YYX -0.000021 -0.001443 0.001678 0.000160 -0.004010 117 N YYZ 0.002731 -0.000238 -0.003346 -0.001071 -0.001168 118 N ZZX 0.000355 0.000387 -0.000216 -0.000271 -0.002709 119 N ZZY 0.000429 -0.000597 -0.000856 -0.000841 -0.001549 120 N XYZ 0.001131 0.000016 0.000001 0.001536 0.000599 121 H 5 S -0.000176 -0.018373 0.008122 -0.007569 0.002817 122 H 5 S -0.008457 -0.027036 0.007765 0.008083 -0.011911 123 H 5 S -0.007226 -0.029362 0.017655 0.008548 -0.017324 124 H 5 X 0.000028 -0.002047 0.000999 0.000669 0.000992 125 H 5 Y -0.000450 0.001297 -0.000152 0.000594 -0.000324 126 H 5 Z 0.006559 -0.000841 0.013394 -0.008028 0.004663 127 H 6 S -0.000176 -0.018373 -0.008122 -0.007569 -0.002817 128 H 6 S -0.008457 -0.027036 -0.007765 0.008083 0.011911 129 H 6 S -0.007226 -0.029362 -0.017655 0.008548 0.017324 130 H 6 X -0.000028 0.002047 0.000999 -0.000669 0.000992 131 H 6 Y -0.000450 0.001297 0.000152 0.000594 0.000324 132 H 6 Z 0.006559 -0.000841 -0.013394 -0.008028 -0.004663 133 H 7 S 0.008433 0.043263 0.022532 -0.007146 -0.028982 134 H 7 S 0.010521 0.071334 0.029000 -0.013501 -0.070524 135 H 7 S 0.001864 0.016930 0.019715 -0.016651 -0.035805 136 H 7 X 0.000633 -0.001460 -0.000587 -0.001036 0.002760 137 H 7 Y -0.001186 -0.003533 -0.002254 0.001972 0.002093 138 H 7 Z 0.006426 -0.002358 0.012765 -0.010342 0.005545 139 H 8 S 0.008433 0.043263 -0.022532 -0.007146 0.028982 140 H 8 S 0.010521 0.071334 -0.029000 -0.013501 0.070524 141 H 8 S 0.001864 0.016930 -0.019715 -0.016651 0.035805 142 H 8 X -0.000633 0.001460 -0.000587 0.001036 0.002760 143 H 8 Y -0.001186 -0.003533 0.002254 0.001972 -0.002093 144 H 8 Z 0.006426 -0.002358 -0.012765 -0.010342 -0.005545 145 NI 9 S -0.000001 0.000001 0.000000 -0.000003 0.000000 146 NI 9 S -0.000007 0.000003 0.000000 -0.000007 0.000000 147 NI 9 S 0.000019 -0.000007 0.000000 0.000001 0.000000 148 NI 9 S 0.000014 -0.000006 0.000000 0.000001 0.000000 149 NI 9 S 0.000219 -0.000095 0.000000 0.000120 0.000000 150 NI 9 S 0.000030 -0.000017 0.000000 0.000056 0.000000 151 NI 9 S -0.000769 0.000330 0.000000 -0.000375 0.000000 152 NI 9 S 0.013982 -0.005493 0.000000 0.001060 0.000000 153 NI 9 S -0.069907 0.027588 0.000000 -0.007043 0.000000 154 NI 9 S 0.077269 -0.030352 0.000000 0.006472 0.000000 155 NI 9 X 0.000000 0.000000 -0.000004 0.000000 0.000001 156 NI 9 Y 0.000002 0.000000 0.000000 -0.000003 0.000000 157 NI 9 Z -0.000007 0.000004 0.000000 -0.000009 0.000000 158 NI 9 X 0.000000 0.000000 -0.000010 0.000000 0.000002 159 NI 9 Y 0.000005 0.000000 0.000000 -0.000009 0.000000 160 NI 9 Z -0.000019 0.000009 0.000000 -0.000015 0.000000 161 NI 9 X 0.000000 0.000000 0.000013 0.000000 -0.000001 162 NI 9 Y -0.000006 -0.000001 0.000000 0.000015 0.000000 163 NI 9 Z 0.000027 -0.000010 0.000000 0.000005 0.000000 164 NI 9 X 0.000000 0.000000 -0.000029 0.000000 0.000002 165 NI 9 Y 0.000012 0.000004 0.000000 -0.000034 0.000000 166 NI 9 Z -0.000060 0.000021 0.000000 0.000003 0.000000 167 NI 9 X 0.000000 0.000000 0.000124 0.000000 -0.000018 168 NI 9 Y -0.000053 -0.000008 0.000000 0.000127 0.000000 169 NI 9 Z 0.000239 -0.000103 0.000000 0.000102 0.000000 170 NI 9 X 0.000000 0.000000 -0.000250 0.000000 0.000032 171 NI 9 Y 0.000107 0.000020 0.000000 -0.000268 0.000000 172 NI 9 Z -0.000492 0.000201 0.000000 -0.000142 0.000000 173 NI 9 X 0.000000 0.000000 0.000543 0.000000 -0.000073 174 NI 9 Y -0.000229 -0.000043 0.000000 0.000573 0.000000 175 NI 9 Z 0.001058 -0.000443 0.000000 0.000362 0.000000 176 NI 9 X 0.000000 0.000000 -0.000757 0.000000 0.000119 177 NI 9 Y 0.000313 0.000047 0.000000 -0.000751 0.000000 178 NI 9 Z -0.001408 0.000633 0.000000 -0.000754 0.000000 179 NI 9 XX 0.000870 -0.000358 0.000000 0.000233 0.000000 180 NI 9 YY 0.000910 -0.000375 0.000000 0.000244 0.000000 181 NI 9 ZZ 0.001029 -0.000451 0.000000 0.000698 0.000000 182 NI 9 XY 0.000000 0.000000 -0.000045 0.000000 0.000002 183 NI 9 XZ 0.000000 0.000000 0.000115 0.000000 -0.000037 184 NI 9 YZ -0.000080 0.000027 0.000000 -0.000043 0.000000 185 NI 9 XX 0.006297 -0.002509 0.000000 0.000863 0.000000 186 NI 9 YY 0.006314 -0.002520 0.000000 0.000878 0.000000 187 NI 9 ZZ 0.006301 -0.002521 0.000000 0.001042 0.000000 188 NI 9 XY 0.000000 0.000000 -0.000013 0.000000 0.000002 189 NI 9 XZ 0.000000 0.000000 0.000028 0.000000 -0.000012 190 NI 9 YZ -0.000021 0.000016 0.000000 -0.000046 0.000000 191 NI 9 XX -0.019149 0.007500 0.000000 -0.001446 0.000000 192 NI 9 YY -0.019120 0.007500 0.000000 -0.001462 0.000000 193 NI 9 ZZ -0.018780 0.007311 0.000000 -0.000974 0.000000 194 NI 9 XY 0.000000 0.000000 -0.000055 0.000000 -0.000003 195 NI 9 XZ 0.000000 0.000000 0.000171 0.000000 -0.000045 196 NI 9 YZ -0.000109 0.000002 0.000000 0.000079 0.000000 26 27 28 29 30 -0.1953 -0.1907 -0.1730 -0.1721 -0.1610 A' A'' A' A'' A' 1 O 1 S -0.000019 0.000000 -0.000012 0.000000 0.000102 2 O 1 S -0.000181 0.000000 -0.000118 0.000000 0.000551 3 O 1 S 0.004298 0.000000 0.002800 0.000000 -0.010632 4 O 1 S -0.009296 0.000000 -0.006061 0.000000 0.022732 5 O 1 S 0.004067 0.000000 0.002777 0.000000 -0.011094 6 O 1 X 0.000000 -0.000137 0.000000 0.000108 0.000000 7 O 1 Y -0.000105 0.000000 -0.000073 0.000000 0.000164 8 O 1 Z 0.000598 0.000000 0.000293 0.000000 -0.001555 9 O 1 X 0.000000 0.000359 0.000000 -0.000284 0.000000 10 O 1 Y 0.000490 0.000000 0.000355 0.000000 -0.000183 11 O 1 Z -0.000859 0.000000 -0.000228 0.000000 0.001150 12 O 1 X 0.000000 -0.001639 0.000000 0.001361 0.000000 13 O 1 Y -0.000760 0.000000 -0.000562 0.000000 -0.001248 14 O 1 Z 0.003138 0.000000 0.001244 0.000000 -0.006507 15 O 1 XX 0.002088 0.000000 0.001359 0.000000 -0.005136 16 O 1 YY 0.002157 0.000000 0.001405 0.000000 -0.005247 17 O 1 ZZ 0.002087 0.000000 0.001358 0.000000 -0.005117 18 O 1 XY 0.000000 -0.000002 0.000000 0.000002 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 YZ 0.000007 0.000000 0.000006 0.000000 -0.000047 21 O XXX 0.000000 -0.000097 0.000000 0.000076 0.000000 22 O YYY -0.000070 0.000000 -0.000050 0.000000 0.000011 23 O ZZZ 0.000244 0.000000 0.000077 0.000000 -0.000386 24 O XXY -0.000048 0.000000 -0.000032 0.000000 0.000045 25 O XXZ 0.000105 0.000000 0.000033 0.000000 -0.000168 26 O YYX 0.000000 -0.000032 0.000000 0.000025 0.000000 27 O YYZ 0.000122 0.000000 0.000042 0.000000 -0.000228 28 O ZZX 0.000000 -0.000046 0.000000 0.000036 0.000000 29 O ZZY -0.000050 0.000000 -0.000034 0.000000 0.000049 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000001 0.000000 0.000002 0.000000 0.000009 32 C 2 S -0.000011 0.000000 -0.000004 0.000000 0.000027 33 C 2 S 0.000032 0.000000 0.000318 0.000000 0.006658 34 C 2 S -0.000271 0.000000 -0.000899 0.000000 -0.015905 35 C 2 S 0.001614 0.000000 0.001587 0.000000 0.011041 36 C 2 X 0.000000 -0.000068 0.000000 0.000066 0.000000 37 C 2 Y 0.000094 0.000000 0.000059 0.000000 -0.000129 38 C 2 Z 0.000016 0.000000 0.000012 0.000000 -0.000540 39 C 2 X 0.000000 0.000722 0.000000 -0.000649 0.000000 40 C 2 Y -0.000332 0.000000 -0.000107 0.000000 -0.000030 41 C 2 Z 0.003111 0.000000 0.001416 0.000000 -0.009182 42 C 2 X 0.000000 0.006386 0.000000 -0.005633 0.000000 43 C 2 Y 0.005022 0.000000 0.003745 0.000000 -0.005434 44 C 2 Z -0.009314 0.000000 -0.004149 0.000000 0.023797 45 C 2 XX -0.000004 0.000000 0.000140 0.000000 0.003281 46 C 2 YY -0.000077 0.000000 0.000095 0.000000 0.003334 47 C 2 ZZ -0.000004 0.000000 0.000145 0.000000 0.003325 48 C 2 XY 0.000000 0.000009 0.000000 -0.000003 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 -0.000002 0.000000 50 C 2 YZ -0.000033 0.000000 -0.000014 0.000000 0.000065 51 C XXX 0.000000 -0.000051 0.000000 0.000055 0.000000 52 C YYY 0.000161 0.000000 0.000113 0.000000 -0.000017 53 C ZZZ -0.000660 0.000000 -0.000297 0.000000 0.001773 54 C XXY 0.000095 0.000000 0.000054 0.000000 -0.000169 55 C XXZ -0.000236 0.000000 -0.000104 0.000000 0.000662 56 C YYX 0.000000 -0.000046 0.000000 0.000041 0.000000 57 C YYZ -0.000206 0.000000 -0.000097 0.000000 0.000599 58 C ZZX 0.000000 -0.000024 0.000000 0.000025 0.000000 59 C ZZY 0.000063 0.000000 0.000039 0.000000 -0.000032 60 C XYZ 0.000000 0.000006 0.000000 -0.000005 0.000000 61 N 3 S -0.000016 0.000008 -0.000008 -0.000007 0.000102 62 N 3 S -0.000026 -0.000077 0.000007 0.000063 0.000387 63 N 3 S -0.000102 0.003017 -0.000753 -0.002485 -0.006900 64 N 3 S 0.000379 -0.006907 0.001787 0.005696 0.014945 65 N 3 S -0.000646 0.004220 -0.001290 -0.003555 -0.008535 66 N 3 X -0.000063 -0.000044 -0.000023 0.000032 0.000231 67 N 3 Y -0.000042 -0.000041 -0.000024 0.000044 -0.000003 68 N 3 Z 0.000205 0.000063 0.000075 -0.000027 -0.000887 69 N 3 X 0.000578 0.000100 0.000225 -0.000039 -0.001840 70 N 3 Y 0.000159 0.000313 0.000108 -0.000321 0.000461 71 N 3 Z -0.001730 0.000370 -0.000846 -0.000249 0.002457 72 N 3 X -0.001810 0.000233 -0.001125 -0.000315 0.002562 73 N 3 Y -0.001165 -0.002559 -0.000880 0.002360 0.000929 74 N 3 Z 0.003810 -0.000310 0.001722 0.000245 -0.008286 75 N 3 XX -0.000052 0.001499 -0.000368 -0.001235 -0.003341 76 N 3 YY -0.000083 0.001488 -0.000396 -0.001229 -0.003282 77 N 3 ZZ -0.000054 0.001473 -0.000371 -0.001211 -0.003361 78 N 3 XY -0.000005 0.000010 0.000003 -0.000011 0.000065 79 N 3 XZ -0.000024 -0.000003 -0.000012 0.000003 0.000032 80 N 3 YZ 0.000010 -0.000004 0.000001 0.000003 -0.000024 81 N XXX -0.000121 -0.000046 -0.000052 0.000030 0.000374 82 N YYY -0.000068 -0.000077 -0.000055 0.000075 -0.000093 83 N ZZZ 0.000395 -0.000077 0.000191 0.000053 -0.000573 84 N XXY 0.000001 -0.000038 -0.000004 0.000037 -0.000072 85 N XXZ 0.000162 -0.000030 0.000078 0.000021 -0.000248 86 N YYX -0.000052 -0.000021 -0.000021 0.000015 0.000161 87 N YYZ 0.000165 -0.000029 0.000078 0.000019 -0.000244 88 N ZZX -0.000056 -0.000013 -0.000021 0.000005 0.000203 89 N ZZY -0.000020 -0.000032 -0.000015 0.000033 -0.000064 90 N XYZ -0.000002 0.000001 0.000000 -0.000001 0.000017 91 N 4 S -0.000016 -0.000008 -0.000008 0.000007 0.000102 92 N 4 S -0.000026 0.000077 0.000007 -0.000063 0.000387 93 N 4 S -0.000102 -0.003017 -0.000753 0.002485 -0.006900 94 N 4 S 0.000379 0.006907 0.001787 -0.005696 0.014945 95 N 4 S -0.000646 -0.004220 -0.001290 0.003555 -0.008535 96 N 4 X 0.000063 -0.000044 0.000023 0.000032 -0.000231 97 N 4 Y -0.000042 0.000041 -0.000024 -0.000044 -0.000003 98 N 4 Z 0.000205 -0.000063 0.000075 0.000027 -0.000887 99 N 4 X -0.000578 0.000100 -0.000225 -0.000039 0.001840 100 N 4 Y 0.000159 -0.000313 0.000108 0.000321 0.000461 101 N 4 Z -0.001730 -0.000370 -0.000846 0.000249 0.002457 102 N 4 X 0.001810 0.000233 0.001125 -0.000315 -0.002562 103 N 4 Y -0.001165 0.002559 -0.000880 -0.002360 0.000929 104 N 4 Z 0.003810 0.000310 0.001722 -0.000245 -0.008286 105 N 4 XX -0.000052 -0.001499 -0.000368 0.001235 -0.003341 106 N 4 YY -0.000083 -0.001488 -0.000396 0.001229 -0.003282 107 N 4 ZZ -0.000054 -0.001473 -0.000371 0.001211 -0.003361 108 N 4 XY 0.000005 0.000010 -0.000003 -0.000011 -0.000065 109 N 4 XZ 0.000024 -0.000003 0.000012 0.000003 -0.000032 110 N 4 YZ 0.000010 0.000004 0.000001 -0.000003 -0.000024 111 N XXX 0.000121 -0.000046 0.000052 0.000030 -0.000374 112 N YYY -0.000068 0.000077 -0.000055 -0.000075 -0.000093 113 N ZZZ 0.000395 0.000077 0.000191 -0.000053 -0.000573 114 N XXY 0.000001 0.000038 -0.000004 -0.000037 -0.000072 115 N XXZ 0.000162 0.000030 0.000078 -0.000021 -0.000248 116 N YYX 0.000052 -0.000021 0.000021 0.000015 -0.000161 117 N YYZ 0.000165 0.000029 0.000078 -0.000019 -0.000244 118 N ZZX 0.000056 -0.000013 0.000021 0.000005 -0.000203 119 N ZZY -0.000020 0.000032 -0.000015 -0.000033 -0.000064 120 N XYZ 0.000002 0.000001 0.000000 -0.000001 -0.000017 121 H 5 S 0.000038 0.000045 0.000026 -0.000039 -0.000010 122 H 5 S -0.000187 -0.000488 -0.000205 0.000445 -0.000420 123 H 5 S -0.001357 0.000566 -0.000515 -0.000569 0.004847 124 H 5 X 0.000032 -0.000018 0.000008 0.000018 -0.000172 125 H 5 Y 0.000014 -0.000003 0.000004 0.000004 -0.000078 126 H 5 Z 0.000007 0.000006 0.000006 -0.000005 -0.000004 127 H 6 S 0.000038 -0.000045 0.000026 0.000039 -0.000010 128 H 6 S -0.000187 0.000488 -0.000205 -0.000445 -0.000420 129 H 6 S -0.001357 -0.000566 -0.000515 0.000569 0.004847 130 H 6 X -0.000032 -0.000018 -0.000008 0.000018 0.000172 131 H 6 Y 0.000014 0.000003 0.000004 -0.000004 -0.000078 132 H 6 Z 0.000007 -0.000006 0.000006 0.000005 -0.000004 133 H 7 S -0.000028 -0.000008 -0.000030 0.000006 0.000031 134 H 7 S 0.000261 0.000133 0.000305 -0.000077 -0.000215 135 H 7 S -0.000587 0.001842 -0.000389 -0.001852 0.002752 136 H 7 X -0.000001 -0.000007 0.000000 0.000006 -0.000007 137 H 7 Y -0.000036 0.000000 -0.000029 -0.000005 0.000135 138 H 7 Z -0.000004 -0.000005 -0.000005 0.000004 0.000004 139 H 8 S -0.000028 0.000008 -0.000030 -0.000006 0.000031 140 H 8 S 0.000261 -0.000133 0.000305 0.000077 -0.000215 141 H 8 S -0.000587 -0.001842 -0.000389 0.001852 0.002752 142 H 8 X 0.000001 -0.000007 0.000000 0.000006 0.000007 143 H 8 Y -0.000036 0.000000 -0.000029 0.000005 0.000135 144 H 8 Z -0.000004 0.000005 -0.000005 -0.000004 0.000004 145 NI 9 S -0.000017 0.000000 0.000034 0.000000 -0.003232 146 NI 9 S -0.000039 0.000000 0.000074 0.000000 -0.007585 147 NI 9 S -0.000034 0.000000 0.000117 0.000000 -0.006843 148 NI 9 S -0.000019 0.000000 0.000080 0.000000 -0.003980 149 NI 9 S 0.000453 0.000000 -0.000554 0.000000 0.086138 150 NI 9 S 0.000350 0.000000 -0.000694 0.000000 0.068406 151 NI 9 S -0.001363 0.000000 0.001360 0.000000 -0.258046 152 NI 9 S 0.008447 0.000000 -0.000252 0.000000 1.438907 153 NI 9 S -0.047284 0.000000 0.007338 0.000000 -8.212445 154 NI 9 S 0.052072 0.000000 -0.009510 0.000000 9.044928 155 NI 9 X 0.000000 0.000001 0.000000 0.000050 0.000000 156 NI 9 Y 0.000029 0.000000 -0.000035 0.000000 0.000086 157 NI 9 Z -0.000035 0.000000 -0.000044 0.000000 0.000061 158 NI 9 X 0.000000 0.000002 0.000000 0.000069 0.000000 159 NI 9 Y 0.000040 0.000000 -0.000048 0.000000 0.000125 160 NI 9 Z -0.000048 0.000000 -0.000062 0.000000 0.000088 161 NI 9 X 0.000000 -0.000001 0.000000 0.000011 0.000000 162 NI 9 Y 0.000006 0.000000 -0.000007 0.000000 -0.000001 163 NI 9 Z -0.000008 0.000000 -0.000009 0.000000 0.000003 164 NI 9 X 0.000000 0.000002 0.000000 -0.000118 0.000000 165 NI 9 Y -0.000067 0.000000 0.000081 0.000000 -0.000153 166 NI 9 Z 0.000083 0.000000 0.000102 0.000000 -0.000118 167 NI 9 X 0.000000 -0.000016 0.000000 -0.000276 0.000000 168 NI 9 Y -0.000160 0.000000 0.000195 0.000000 -0.000631 169 NI 9 Z 0.000192 0.000000 0.000253 0.000000 -0.000425 170 NI 9 X 0.000000 0.000019 0.000000 0.000033 0.000000 171 NI 9 Y 0.000012 0.000000 -0.000031 0.000000 0.000518 172 NI 9 Z -0.000026 0.000000 -0.000054 0.000000 0.000305 173 NI 9 X 0.000000 -0.000108 0.000000 -0.000194 0.000000 174 NI 9 Y -0.000150 0.000000 0.000150 0.000000 -0.001456 175 NI 9 Z 0.000088 0.000000 0.000206 0.000000 -0.000777 176 NI 9 X 0.000000 0.000287 0.000000 0.001983 0.000000 177 NI 9 Y 0.001265 0.000000 -0.001412 0.000000 0.005059 178 NI 9 Z -0.001215 0.000000 -0.001789 0.000000 0.003144 179 NI 9 XX 0.000265 0.000000 0.610878 0.000000 -0.061971 180 NI 9 YY 0.601353 0.000000 -0.279654 0.000000 0.347706 181 NI 9 ZZ -0.598604 0.000000 -0.331816 0.000000 0.269798 182 NI 9 XY 0.000000 0.515837 0.000000 0.457842 0.000000 183 NI 9 XZ 0.000000 -0.465115 0.000000 0.507921 0.000000 184 NI 9 YZ 0.066197 0.000000 -0.307128 0.000000 -0.486840 185 NI 9 XX 0.004306 0.000000 0.327440 0.000000 0.694184 186 NI 9 YY 0.319581 0.000000 -0.150779 0.000000 0.911179 187 NI 9 ZZ -0.309825 0.000000 -0.178950 0.000000 0.869925 188 NI 9 XY 0.000000 0.271217 0.000000 0.246812 0.000000 189 NI 9 XZ 0.000000 -0.244532 0.000000 0.273789 0.000000 190 NI 9 YZ 0.034790 0.000000 -0.166136 0.000000 -0.258793 191 NI 9 XX -0.012147 0.000000 0.217552 0.000000 -2.107840 192 NI 9 YY 0.183423 0.000000 -0.096832 0.000000 -1.967816 193 NI 9 ZZ -0.206639 0.000000 -0.115081 0.000000 -1.995169 194 NI 9 XY 0.000000 0.169915 0.000000 0.162574 0.000000 195 NI 9 XZ 0.000000 -0.153033 0.000000 0.180146 0.000000 196 NI 9 YZ 0.021609 0.000000 -0.109102 0.000000 -0.166664 31 32 33 34 35 -0.0985 0.0071 0.0451 0.0455 0.0457 A' A' A' A'' A' 1 O 1 S 0.000185 0.009951 -0.000789 0.000000 -0.000055 2 O 1 S 0.000907 0.020045 -0.004331 0.000000 0.000300 3 O 1 S -0.016605 -0.083181 0.083551 0.000000 -0.010864 4 O 1 S 0.035342 0.110120 -0.179136 0.000000 0.024595 5 O 1 S -0.018360 -0.103968 0.103235 0.000000 -0.012448 6 O 1 X 0.000000 0.000000 0.000000 -0.005458 0.000000 7 O 1 Y 0.000280 -0.025639 -0.006006 0.000000 0.000986 8 O 1 Z -0.001757 0.034133 0.045380 0.000000 -0.025822 9 O 1 X 0.000000 0.000000 0.000000 -0.001494 0.000000 10 O 1 Y -0.000743 -0.019100 0.001392 0.000000 0.002310 11 O 1 Z -0.000039 0.027937 0.018466 0.000000 -0.008373 12 O 1 X 0.000000 0.000000 0.000000 -0.015996 0.000000 13 O 1 Y -0.001052 -0.017843 -0.000486 0.000000 -0.007515 14 O 1 Z -0.005337 0.031891 0.094716 0.000000 -0.056861 15 O 1 XX -0.007997 -0.035378 0.040272 0.000000 -0.005354 16 O 1 YY -0.008194 -0.038344 0.041360 0.000000 -0.005397 17 O 1 ZZ -0.007971 -0.037039 0.039991 0.000000 -0.005184 18 O 1 XY 0.000000 0.000000 0.000000 -0.000081 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000028 0.000000 20 O 1 YZ -0.000079 -0.001219 -0.001117 0.000000 0.000843 21 O XXX 0.000000 0.000000 0.000000 -0.000528 0.000000 22 O YYY 0.000082 0.000112 -0.000411 0.000000 -0.000273 23 O ZZZ -0.000138 -0.000182 0.002894 0.000000 -0.002215 24 O XXY 0.000093 -0.000422 -0.000460 0.000000 -0.000046 25 O XXZ -0.000058 -0.000102 0.001246 0.000000 -0.000971 26 O YYX 0.000000 0.000000 0.000000 -0.000179 0.000000 27 O YYZ -0.000143 -0.000652 0.001095 0.000000 -0.000751 28 O ZZX 0.000000 0.000000 0.000000 -0.000267 0.000000 29 O ZZY 0.000102 -0.000619 -0.000539 0.000000 -0.000013 30 O XYZ 0.000000 0.000000 0.000000 -0.000003 0.000000 31 C 2 S -0.000009 -0.008103 -0.000143 0.000000 0.000196 32 C 2 S 0.000010 -0.011033 -0.000208 0.000000 0.000203 33 C 2 S 0.007222 -0.282726 -0.036852 0.000000 0.032934 34 C 2 S -0.016991 0.756834 0.092082 0.000000 -0.083552 35 C 2 S 0.010618 -0.731294 -0.101691 0.000000 0.091867 36 C 2 X 0.000000 0.000000 0.000000 0.002246 0.000000 37 C 2 Y -0.000136 0.022689 -0.000107 0.000000 0.000084 38 C 2 Z -0.000895 -0.058332 -0.055234 0.000000 0.035732 39 C 2 X 0.000000 0.000000 0.000000 0.007953 0.000000 40 C 2 Y -0.000599 0.058962 0.004721 0.000000 0.000117 41 C 2 Z -0.010774 -0.070675 -0.012604 0.000000 0.019832 42 C 2 X 0.000000 0.000000 0.000000 0.040203 0.000000 43 C 2 Y -0.012920 -0.183803 0.088782 0.000000 0.020956 44 C 2 Z 0.025691 0.027821 -0.235206 0.000000 0.117582 45 C 2 XX 0.003554 -0.128952 -0.015007 0.000000 0.014854 46 C 2 YY 0.003688 -0.149132 -0.020872 0.000000 0.016421 47 C 2 ZZ 0.003657 -0.127671 -0.018557 0.000000 0.016213 48 C 2 XY 0.000000 0.000000 0.000000 0.000716 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 -0.000106 0.000000 50 C 2 YZ 0.000049 -0.004082 -0.003079 0.000000 0.001921 51 C XXX 0.000000 0.000000 0.000000 -0.000141 0.000000 52 C YYY -0.000073 -0.002993 0.000325 0.000000 0.000582 53 C ZZZ 0.001973 0.004784 -0.007309 0.000000 0.002485 54 C XXY -0.000227 -0.004033 0.000903 0.000000 -0.000145 55 C XXZ 0.000735 0.000363 -0.002775 0.000000 0.001020 56 C YYX 0.000000 0.000000 0.000000 -0.000108 0.000000 57 C YYZ 0.000708 0.001741 -0.001738 0.000000 0.000337 58 C ZZX 0.000000 0.000000 0.000000 0.000043 0.000000 59 C ZZY -0.000048 -0.002214 0.000259 0.000000 0.000141 60 C XYZ 0.000000 0.000000 0.000000 0.000002 0.000000 61 N 3 S 0.000215 0.035884 0.000873 -0.001306 -0.000843 62 N 3 S 0.000596 0.072038 0.001384 -0.003569 -0.000900 63 N 3 S -0.007318 -0.378296 0.000703 0.044635 -0.016420 64 N 3 S 0.015124 0.617109 -0.006758 -0.092766 0.042904 65 N 3 S -0.009226 -0.841294 -0.016952 0.078505 -0.015984 66 N 3 X 0.000425 0.037810 -0.001965 -0.007042 -0.001040 67 N 3 Y -0.000007 -0.098163 -0.018942 0.000120 0.006643 68 N 3 Z -0.001068 -0.012968 0.026657 0.001827 -0.016242 69 N 3 X -0.002591 -0.022869 0.013987 0.002087 -0.005420 70 N 3 Y 0.000287 -0.007289 -0.004084 0.003922 0.005172 71 N 3 Z 0.001921 -0.003965 -0.005025 0.005032 -0.002442 72 N 3 X 0.005498 0.225271 -0.038665 -0.029165 -0.007188 73 N 3 Y 0.002896 -0.406438 -0.095264 -0.026429 0.020823 74 N 3 Z -0.008155 -0.056780 0.099065 -0.001300 -0.051180 75 N 3 XX -0.003501 -0.177132 -0.000435 0.021567 -0.007885 76 N 3 YY -0.003369 -0.167523 0.000961 0.021198 -0.008664 77 N 3 ZZ -0.003537 -0.176117 0.000624 0.021481 -0.008185 78 N 3 XY 0.000100 0.005533 -0.000440 -0.000206 0.000128 79 N 3 XZ 0.000021 -0.002455 -0.002925 0.000016 0.001820 80 N 3 YZ -0.000010 0.002009 0.002040 -0.000050 -0.001248 81 N XXX 0.000529 0.008018 -0.002611 -0.001339 0.000689 82 N YYY 0.000010 -0.009096 -0.002388 -0.000938 -0.000170 83 N ZZZ -0.000454 -0.001659 0.004799 -0.000818 -0.001784 84 N XXY -0.000074 -0.007009 -0.000692 -0.000344 -0.000015 85 N XXZ -0.000201 -0.001154 0.002023 -0.000337 -0.000777 86 N YYX 0.000226 0.002628 -0.001279 -0.000632 0.000346 87 N YYZ -0.000183 -0.000065 0.002354 -0.000359 -0.000993 88 N ZZX 0.000287 0.002776 -0.001620 -0.000603 0.000596 89 N ZZY -0.000047 -0.004285 -0.000644 -0.000316 -0.000181 90 N XYZ 0.000024 0.000354 0.000117 -0.000033 -0.000090 91 N 4 S 0.000215 0.035884 0.000873 0.001306 -0.000843 92 N 4 S 0.000596 0.072038 0.001384 0.003569 -0.000900 93 N 4 S -0.007318 -0.378296 0.000703 -0.044635 -0.016420 94 N 4 S 0.015124 0.617109 -0.006758 0.092766 0.042904 95 N 4 S -0.009226 -0.841294 -0.016952 -0.078505 -0.015984 96 N 4 X -0.000425 -0.037810 0.001965 -0.007042 0.001040 97 N 4 Y -0.000007 -0.098163 -0.018942 -0.000120 0.006643 98 N 4 Z -0.001068 -0.012968 0.026657 -0.001827 -0.016242 99 N 4 X 0.002591 0.022869 -0.013987 0.002087 0.005420 100 N 4 Y 0.000287 -0.007289 -0.004084 -0.003922 0.005172 101 N 4 Z 0.001921 -0.003965 -0.005025 -0.005032 -0.002442 102 N 4 X -0.005498 -0.225271 0.038665 -0.029165 0.007188 103 N 4 Y 0.002896 -0.406438 -0.095264 0.026429 0.020823 104 N 4 Z -0.008155 -0.056780 0.099065 0.001300 -0.051180 105 N 4 XX -0.003501 -0.177132 -0.000435 -0.021567 -0.007885 106 N 4 YY -0.003369 -0.167523 0.000961 -0.021198 -0.008664 107 N 4 ZZ -0.003537 -0.176117 0.000624 -0.021481 -0.008185 108 N 4 XY -0.000100 -0.005533 0.000440 -0.000206 -0.000128 109 N 4 XZ -0.000021 0.002455 0.002925 0.000016 -0.001820 110 N 4 YZ -0.000010 0.002009 0.002040 0.000050 -0.001248 111 N XXX -0.000529 -0.008018 0.002611 -0.001339 -0.000689 112 N YYY 0.000010 -0.009096 -0.002388 0.000938 -0.000170 113 N ZZZ -0.000454 -0.001659 0.004799 0.000818 -0.001784 114 N XXY -0.000074 -0.007009 -0.000692 0.000344 -0.000015 115 N XXZ -0.000201 -0.001154 0.002023 0.000337 -0.000777 116 N YYX -0.000226 -0.002628 0.001279 -0.000632 -0.000346 117 N YYZ -0.000183 -0.000065 0.002354 0.000359 -0.000993 118 N ZZX -0.000287 -0.002776 0.001620 -0.000603 -0.000596 119 N ZZY -0.000047 -0.004285 -0.000644 0.000316 -0.000181 120 N XYZ -0.000024 -0.000354 -0.000117 -0.000033 0.000090 121 H 5 S 0.000033 0.026714 0.001792 -0.000334 -0.001247 122 H 5 S -0.000501 0.053744 0.003840 -0.003399 -0.005993 123 H 5 S 0.008734 0.339678 -0.108081 -0.063438 0.020248 124 H 5 X -0.000255 -0.007055 0.002041 0.000861 -0.000720 125 H 5 Y -0.000148 -0.009207 0.000767 0.000748 -0.000122 126 H 5 Z 0.000006 0.001794 0.001338 -0.000147 -0.000914 127 H 6 S 0.000033 0.026714 0.001792 0.000334 -0.001247 128 H 6 S -0.000501 0.053744 0.003840 0.003399 -0.005993 129 H 6 S 0.008734 0.339678 -0.108081 0.063438 0.020248 130 H 6 X 0.000255 0.007055 -0.002041 0.000861 0.000720 131 H 6 Y -0.000148 -0.009207 0.000767 -0.000748 -0.000122 132 H 6 Z 0.000006 0.001794 0.001338 0.000147 -0.000914 133 H 7 S 0.000162 0.020486 0.003028 -0.001285 -0.002421 134 H 7 S -0.001123 0.043725 0.016780 0.002080 -0.005152 135 H 7 S 0.004544 1.076010 0.115559 -0.009606 -0.042598 136 H 7 X 0.000002 0.005609 0.000112 -0.000078 -0.000097 137 H 7 Y 0.000268 0.023926 0.000904 -0.000704 -0.000486 138 H 7 Z 0.000025 0.005309 0.002259 -0.000130 -0.001301 139 H 8 S 0.000162 0.020486 0.003028 0.001285 -0.002421 140 H 8 S -0.001123 0.043725 0.016780 -0.002080 -0.005152 141 H 8 S 0.004544 1.076010 0.115559 0.009606 -0.042598 142 H 8 X -0.000002 -0.005609 -0.000112 -0.000078 0.000097 143 H 8 Y 0.000268 0.023926 0.000904 0.000704 -0.000486 144 H 8 Z 0.000025 0.005309 0.002259 0.000130 -0.001301 145 NI 9 S -0.003940 0.000110 0.000015 0.000000 0.000072 146 NI 9 S -0.009438 0.000184 0.000042 0.000000 0.000133 147 NI 9 S -0.007165 0.000666 -0.000005 0.000000 0.000363 148 NI 9 S -0.003849 0.000454 -0.000010 0.000000 0.000243 149 NI 9 S 0.114454 0.000624 -0.000708 0.000000 -0.000188 150 NI 9 S 0.083822 -0.002349 -0.000328 0.000000 -0.001540 151 NI 9 S -0.349658 -0.003841 0.002327 0.000000 -0.000204 152 NI 9 S 2.198793 0.172104 -0.025462 0.000000 0.045319 153 NI 9 S -12.255764 -0.825746 0.134203 0.000000 -0.209429 154 NI 9 S 13.386538 0.897407 -0.148807 0.000000 0.211487 155 NI 9 X 0.000000 0.000000 0.000000 0.025067 0.000000 156 NI 9 Y 0.000144 0.000379 0.005051 0.000000 0.024675 157 NI 9 Z 0.000127 -0.001176 0.024151 0.000000 -0.004738 158 NI 9 X 0.000000 0.000000 0.000000 0.035172 0.000000 159 NI 9 Y 0.000210 0.000560 0.007081 0.000000 0.034597 160 NI 9 Z 0.000183 -0.001730 0.033884 0.000000 -0.006649 161 NI 9 X 0.000000 0.000000 0.000000 0.003741 0.000000 162 NI 9 Y 0.000000 -0.000021 0.000740 0.000000 0.003811 163 NI 9 Z 0.000006 0.000050 0.003644 0.000000 -0.000757 164 NI 9 X 0.000000 0.000000 0.000000 -0.054874 0.000000 165 NI 9 Y -0.000250 -0.000620 -0.010979 0.000000 -0.054436 166 NI 9 Z -0.000239 0.001954 -0.053012 0.000000 0.010572 167 NI 9 X 0.000000 0.000000 0.000000 -0.155173 0.000000 168 NI 9 Y -0.001048 -0.002956 -0.030913 0.000000 -0.152758 169 NI 9 Z -0.000875 0.008977 -0.149776 0.000000 0.029740 170 NI 9 X 0.000000 0.000000 0.000000 0.066454 0.000000 171 NI 9 Y 0.000831 0.002620 0.011357 0.000000 0.066954 172 NI 9 Z 0.000574 -0.007465 0.065366 0.000000 -0.015203 173 NI 9 X 0.000000 0.000000 0.000000 -0.175894 0.000000 174 NI 9 Y -0.002419 -0.006169 -0.032748 0.000000 -0.170778 175 NI 9 Z -0.001762 0.018182 -0.168695 0.000000 0.035323 176 NI 9 X 0.000000 0.000000 0.000000 1.112283 0.000000 177 NI 9 Y 0.008208 0.020720 0.223545 0.000000 1.087106 178 NI 9 Z 0.006868 -0.063762 1.067928 0.000000 -0.208465 179 NI 9 XX 0.461525 0.010551 -0.001765 0.000000 0.004968 180 NI 9 YY 0.146401 0.011320 -0.002354 0.000000 0.002690 181 NI 9 ZZ 0.209941 0.009691 -0.002835 0.000000 0.004501 182 NI 9 XY 0.000000 0.000000 0.000000 -0.001511 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 -0.001210 0.000000 184 NI 9 YZ 0.367296 -0.000426 -0.002323 0.000000 -0.000866 185 NI 9 XX 1.327612 0.073885 -0.012112 0.000000 0.020880 186 NI 9 YY 1.162339 0.074218 -0.012565 0.000000 0.019043 187 NI 9 ZZ 1.196081 0.072890 -0.012803 0.000000 0.020431 188 NI 9 XY 0.000000 0.000000 0.000000 -0.001172 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 -0.000886 0.000000 190 NI 9 YZ 0.194876 -0.000014 -0.001819 0.000000 -0.000571 191 NI 9 XX -2.956587 -0.228501 0.035660 0.000000 -0.055949 192 NI 9 YY -3.073623 -0.227880 0.036186 0.000000 -0.052809 193 NI 9 ZZ -3.050664 -0.225934 0.036324 0.000000 -0.055185 194 NI 9 XY 0.000000 0.000000 0.000000 0.001735 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.001179 0.000000 196 NI 9 YZ 0.138115 -0.001476 0.002783 0.000000 0.000441 36 37 38 39 40 0.0559 0.0568 0.0675 0.0979 0.1779 A' A'' A' A'' A' 1 O 1 S 0.001646 0.000000 0.003506 0.000000 0.016535 2 O 1 S 0.003982 0.000000 0.011003 0.000000 0.043199 3 O 1 S -0.031115 0.000000 -0.144240 0.000000 -0.387476 4 O 1 S 0.057839 0.000000 0.290178 0.000000 0.744321 5 O 1 S -0.048568 0.000000 -0.198028 0.000000 -0.698575 6 O 1 X 0.000000 0.087838 0.000000 -0.001523 0.000000 7 O 1 Y -0.007543 0.000000 0.052722 0.000000 0.047826 8 O 1 Z -0.273937 0.000000 -0.003714 0.000000 -0.068692 9 O 1 X 0.000000 0.105172 0.000000 0.010232 0.000000 10 O 1 Y -0.000401 0.000000 0.036161 0.000000 -0.009664 11 O 1 Z -0.197341 0.000000 -0.003313 0.000000 -0.001471 12 O 1 X 0.000000 -0.037817 0.000000 -0.022108 0.000000 13 O 1 Y -0.031848 0.000000 0.042312 0.000000 0.022531 14 O 1 Z -0.398290 0.000000 0.006507 0.000000 -0.207094 15 O 1 XX -0.014471 0.000000 -0.068397 0.000000 -0.176951 16 O 1 YY -0.015099 0.000000 -0.072162 0.000000 -0.179412 17 O 1 ZZ -0.013888 0.000000 -0.069167 0.000000 -0.181260 18 O 1 XY 0.000000 -0.000264 0.000000 -0.005837 0.000000 19 O 1 XZ 0.000000 0.000009 0.000000 0.000864 0.000000 20 O 1 YZ 0.011542 0.000000 -0.000263 0.000000 -0.002616 21 O XXX 0.000000 -0.007424 0.000000 -0.001767 0.000000 22 O YYY -0.001159 0.000000 -0.001591 0.000000 0.009041 23 O ZZZ -0.003998 0.000000 0.000159 0.000000 -0.007472 24 O XXY -0.000352 0.000000 -0.000528 0.000000 0.002083 25 O XXZ -0.001613 0.000000 0.000154 0.000000 -0.003380 26 O YYX 0.000000 -0.003360 0.000000 -0.002551 0.000000 27 O YYZ 0.002936 0.000000 -0.000088 0.000000 -0.006017 28 O ZZX 0.000000 -0.003088 0.000000 -0.001088 0.000000 29 O ZZY -0.000227 0.000000 -0.000826 0.000000 0.003082 30 O XYZ 0.000000 0.000064 0.000000 0.000063 0.000000 31 C 2 S -0.002355 0.000000 -0.006270 0.000000 0.031830 32 C 2 S -0.003885 0.000000 -0.009956 0.000000 0.054229 33 C 2 S 0.032099 0.000000 -0.065670 0.000000 -0.110530 34 C 2 S -0.075631 0.000000 0.191831 0.000000 0.093027 35 C 2 S 0.298430 0.000000 0.239425 0.000000 -2.793891 36 C 2 X 0.000000 -0.088885 0.000000 -0.092366 0.000000 37 C 2 Y 0.005923 0.000000 0.047139 0.000000 -0.100772 38 C 2 Z 0.475509 0.000000 -0.011933 0.000000 -0.051058 39 C 2 X 0.000000 -0.101259 0.000000 -0.075246 0.000000 40 C 2 Y 0.033737 0.000000 0.016178 0.000000 -0.491324 41 C 2 Z 0.637413 0.000000 -0.019966 0.000000 -0.378794 42 C 2 X 0.000000 0.877722 0.000000 0.461921 0.000000 43 C 2 Y 0.057901 0.000000 -0.201999 0.000000 -1.470808 44 C 2 Z 0.408057 0.000000 -0.041458 0.000000 1.126304 45 C 2 XX 0.012567 0.000000 -0.068129 0.000000 -0.016921 46 C 2 YY 0.012091 0.000000 -0.004312 0.000000 -0.046065 47 C 2 ZZ 0.019158 0.000000 -0.029475 0.000000 -0.047226 48 C 2 XY 0.000000 -0.010047 0.000000 0.018303 0.000000 49 C 2 XZ 0.000000 0.004039 0.000000 0.002798 0.000000 50 C 2 YZ 0.022076 0.000000 -0.001512 0.000000 0.000728 51 C XXX 0.000000 -0.001886 0.000000 -0.011231 0.000000 52 C YYY -0.002449 0.000000 0.006788 0.000000 0.043250 53 C ZZZ -0.037957 0.000000 0.001601 0.000000 0.060130 54 C XXY -0.001776 0.000000 -0.000035 0.000000 0.010231 55 C XXZ -0.013835 0.000000 0.001227 0.000000 0.022085 56 C YYX 0.000000 -0.000593 0.000000 0.008444 0.000000 57 C YYZ -0.017266 0.000000 -0.000462 0.000000 0.019057 58 C ZZX 0.000000 -0.001599 0.000000 -0.000618 0.000000 59 C ZZY -0.000824 0.000000 0.000628 0.000000 0.014968 60 C XYZ 0.000000 0.001183 0.000000 -0.000265 0.000000 61 N 3 S 0.001706 0.031021 0.017523 0.007604 -0.013396 62 N 3 S 0.006235 0.063567 0.034832 0.012118 -0.042340 63 N 3 S -0.107277 -0.359561 -0.164141 0.034938 0.624257 64 N 3 S 0.229737 0.606702 0.252530 -0.128487 -1.329611 65 N 3 S -0.184101 -0.796994 -0.387414 0.006548 1.236065 66 N 3 X -0.014971 0.117929 0.079610 -0.121132 0.042545 67 N 3 Y 0.003635 -0.049399 0.155550 -0.152988 -0.013562 68 N 3 Z -0.169779 -0.030565 0.005564 -0.002330 -0.087060 69 N 3 X -0.021046 -0.011695 0.002869 -0.032353 -0.115005 70 N 3 Y 0.016948 0.001130 0.012236 0.021347 0.018320 71 N 3 Z -0.091035 -0.009390 -0.001561 0.002031 -0.099256 72 N 3 X -0.065642 0.496270 0.345501 -0.604359 1.242156 73 N 3 Y -0.003544 -0.264728 0.768761 -0.945297 -0.374786 74 N 3 Z -0.374942 -0.096184 0.030052 -0.024933 -0.159622 75 N 3 XX -0.051358 -0.165918 -0.060500 0.014911 0.283128 76 N 3 YY -0.052036 -0.158005 -0.084294 0.030752 0.314902 77 N 3 ZZ -0.051968 -0.170930 -0.077298 0.016910 0.301082 78 N 3 XY 0.000209 0.002460 0.007657 -0.011565 0.013702 79 N 3 XZ 0.022049 -0.000570 -0.002167 -0.000502 0.001250 80 N 3 YZ -0.013702 0.001064 -0.001287 0.002230 0.000084 81 N XXX 0.000258 0.014718 0.009473 -0.012320 0.029957 82 N YYY -0.001468 -0.003512 0.022207 -0.024372 -0.008564 83 N ZZZ -0.008239 -0.003262 0.000673 -0.000898 0.010180 84 N XXY -0.000813 -0.004912 0.007856 -0.012919 -0.001366 85 N XXZ -0.003043 -0.001217 0.001218 -0.000429 0.000883 86 N YYX -0.000144 0.006994 0.005360 -0.007115 0.015249 87 N YYZ -0.005431 -0.000447 0.000258 0.000595 0.002733 88 N ZZX 0.001701 0.007877 0.003970 -0.004426 0.015734 89 N ZZY -0.001639 -0.003152 0.008944 -0.010664 -0.004840 90 N XYZ -0.001919 0.000520 0.000389 -0.000617 0.001460 91 N 4 S 0.001706 -0.031021 0.017523 -0.007604 -0.013396 92 N 4 S 0.006235 -0.063567 0.034832 -0.012118 -0.042340 93 N 4 S -0.107277 0.359561 -0.164141 -0.034938 0.624257 94 N 4 S 0.229737 -0.606702 0.252530 0.128487 -1.329611 95 N 4 S -0.184101 0.796994 -0.387414 -0.006548 1.236065 96 N 4 X 0.014971 0.117929 -0.079610 -0.121132 -0.042545 97 N 4 Y 0.003635 0.049399 0.155550 0.152988 -0.013562 98 N 4 Z -0.169779 0.030565 0.005564 0.002330 -0.087060 99 N 4 X 0.021046 -0.011695 -0.002869 -0.032353 0.115005 100 N 4 Y 0.016948 -0.001130 0.012236 -0.021347 0.018320 101 N 4 Z -0.091035 0.009390 -0.001561 -0.002031 -0.099256 102 N 4 X 0.065642 0.496270 -0.345501 -0.604359 -1.242156 103 N 4 Y -0.003544 0.264728 0.768761 0.945297 -0.374786 104 N 4 Z -0.374942 0.096184 0.030052 0.024933 -0.159622 105 N 4 XX -0.051358 0.165918 -0.060500 -0.014911 0.283128 106 N 4 YY -0.052036 0.158005 -0.084294 -0.030752 0.314902 107 N 4 ZZ -0.051968 0.170930 -0.077298 -0.016910 0.301082 108 N 4 XY -0.000209 0.002460 -0.007657 -0.011565 -0.013702 109 N 4 XZ -0.022049 -0.000570 0.002167 -0.000502 -0.001250 110 N 4 YZ -0.013702 -0.001064 -0.001287 -0.002230 0.000084 111 N XXX -0.000258 0.014718 -0.009473 -0.012320 -0.029957 112 N YYY -0.001468 0.003512 0.022207 0.024372 -0.008564 113 N ZZZ -0.008239 0.003262 0.000673 0.000898 0.010180 114 N XXY -0.000813 0.004912 0.007856 0.012919 -0.001366 115 N XXZ -0.003043 0.001217 0.001218 0.000429 0.000883 116 N YYX 0.000144 0.006994 -0.005360 -0.007115 -0.015249 117 N YYZ -0.005431 0.000447 0.000258 -0.000595 0.002733 118 N ZZX -0.001701 0.007877 -0.003970 -0.004426 -0.015734 119 N ZZY -0.001639 0.003152 0.008944 0.010664 -0.004840 120 N XYZ 0.001919 0.000520 -0.000389 -0.000617 -0.001460 121 H 5 S -0.008399 0.015488 0.029934 -0.013070 -0.010654 122 H 5 S -0.026206 -0.024051 0.068831 -0.106509 0.062900 123 H 5 S 0.023264 1.178576 1.447505 -1.398379 0.347965 124 H 5 X -0.002752 -0.018321 -0.022772 0.013413 0.010619 125 H 5 Y -0.002116 -0.013869 -0.008229 0.007716 -0.012274 126 H 5 Z -0.011986 0.002483 0.004264 -0.002646 -0.001108 127 H 6 S -0.008399 -0.015488 0.029934 0.013070 -0.010654 128 H 6 S -0.026206 0.024051 0.068831 0.106509 0.062900 129 H 6 S 0.023264 -1.178576 1.447505 1.398379 0.347965 130 H 6 X 0.002752 -0.018321 0.022772 0.013413 -0.010619 131 H 6 Y -0.002116 0.013869 -0.008229 -0.007716 -0.012274 132 H 6 Z -0.011986 -0.002483 0.004264 0.002646 -0.001108 133 H 7 S -0.014819 0.029827 -0.007165 0.021552 0.021901 134 H 7 S -0.044807 0.015643 -0.057977 0.066083 0.113800 135 H 7 S 0.126848 1.081149 -1.004096 1.703718 0.252083 136 H 7 X 0.001254 -0.001509 0.001969 -0.009576 0.010663 137 H 7 Y 0.005513 0.020002 -0.010144 0.020555 -0.002158 138 H 7 Z -0.013273 0.002740 -0.002578 0.004043 -0.002073 139 H 8 S -0.014819 -0.029827 -0.007165 -0.021552 0.021901 140 H 8 S -0.044807 -0.015643 -0.057977 -0.066083 0.113800 141 H 8 S 0.126848 -1.081149 -1.004096 -1.703718 0.252083 142 H 8 X -0.001254 -0.001509 -0.001969 -0.009576 -0.010663 143 H 8 Y 0.005513 -0.020002 -0.010144 -0.020555 -0.002158 144 H 8 Z -0.013273 -0.002740 -0.002578 -0.004043 -0.002073 145 NI 9 S 0.000050 0.000000 0.000100 0.000000 0.001055 146 NI 9 S 0.000089 0.000000 0.000146 0.000000 0.001293 147 NI 9 S 0.000265 0.000000 0.000724 0.000000 0.009142 148 NI 9 S 0.000179 0.000000 0.000501 0.000000 0.006402 149 NI 9 S -0.000007 0.000000 0.001558 0.000000 0.028635 150 NI 9 S -0.001062 0.000000 -0.002133 0.000000 -0.022677 151 NI 9 S -0.000518 0.000000 -0.006920 0.000000 -0.113771 152 NI 9 S 0.026092 0.000000 0.202721 0.000000 2.479080 153 NI 9 S -0.122598 0.000000 -0.984685 0.000000 -12.159873 154 NI 9 S 0.117318 0.000000 1.063449 0.000000 12.933541 155 NI 9 X 0.000000 0.001271 0.000000 -0.000491 0.000000 156 NI 9 Y -0.001414 0.000000 -0.000103 0.000000 -0.000504 157 NI 9 Z 0.003739 0.000000 0.002299 0.000000 0.003345 158 NI 9 X 0.000000 0.001755 0.000000 -0.000650 0.000000 159 NI 9 Y -0.001966 0.000000 -0.000141 0.000000 -0.000634 160 NI 9 Z 0.005215 0.000000 0.003144 0.000000 0.004208 161 NI 9 X 0.000000 0.000271 0.000000 -0.000181 0.000000 162 NI 9 Y -0.000271 0.000000 -0.000028 0.000000 -0.000290 163 NI 9 Z 0.000656 0.000000 0.000577 0.000000 0.001886 164 NI 9 X 0.000000 -0.003006 0.000000 0.001374 0.000000 165 NI 9 Y 0.003272 0.000000 0.000265 0.000000 0.001714 166 NI 9 Z -0.008471 0.000000 -0.005686 0.000000 -0.011214 167 NI 9 X 0.000000 -0.007275 0.000000 0.002242 0.000000 168 NI 9 Y 0.008458 0.000000 0.000608 0.000000 0.001630 169 NI 9 Z -0.022570 0.000000 -0.012574 0.000000 -0.010548 170 NI 9 X 0.000000 0.001873 0.000000 0.000739 0.000000 171 NI 9 Y -0.003271 0.000000 -0.000338 0.000000 0.002337 172 NI 9 Z 0.008576 0.000000 0.001970 0.000000 -0.017628 173 NI 9 X 0.000000 -0.005415 0.000000 -0.001518 0.000000 174 NI 9 Y 0.007888 0.000000 0.000559 0.000000 -0.006321 175 NI 9 Z -0.021636 0.000000 -0.005767 0.000000 0.044844 176 NI 9 X 0.000000 0.052223 0.000000 -0.015723 0.000000 177 NI 9 Y -0.059479 0.000000 -0.004040 0.000000 -0.009661 178 NI 9 Z 0.159399 0.000000 0.089124 0.000000 0.062573 179 NI 9 XX 0.004172 0.000000 0.014340 0.000000 0.211809 180 NI 9 YY 0.004266 0.000000 0.015143 0.000000 0.213632 181 NI 9 ZZ 0.001716 0.000000 0.013219 0.000000 0.199236 182 NI 9 XY 0.000000 0.000062 0.000000 -0.000073 0.000000 183 NI 9 XZ 0.000000 -0.000332 0.000000 0.000913 0.000000 184 NI 9 YZ 0.000318 0.000000 -0.000649 0.000000 -0.000021 185 NI 9 XX 0.013390 0.000000 0.089943 0.000000 1.148232 186 NI 9 YY 0.013404 0.000000 0.090469 0.000000 1.148924 187 NI 9 ZZ 0.011351 0.000000 0.088795 0.000000 1.135984 188 NI 9 XY 0.000000 0.000070 0.000000 -0.000072 0.000000 189 NI 9 XZ 0.000000 -0.000309 0.000000 0.000829 0.000000 190 NI 9 YZ 0.000342 0.000000 -0.000356 0.000000 0.000783 191 NI 9 XX -0.031535 0.000000 -0.267459 0.000000 -3.218907 192 NI 9 YY -0.031435 0.000000 -0.267822 0.000000 -3.217181 193 NI 9 ZZ -0.027735 0.000000 -0.264619 0.000000 -3.184576 194 NI 9 XY 0.000000 -0.000177 0.000000 0.000220 0.000000 195 NI 9 XZ 0.000000 0.000592 0.000000 -0.001732 0.000000 196 NI 9 YZ -0.001027 0.000000 -0.000330 0.000000 -0.007771 ---------------------------------- properties for the U-B3LYP density ---------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -2801.5875374049 TWO ELECTRON ENERGY = 868.6224953824 NUCLEAR REPULSION ENERGY = 199.3346750403 ------------------ TOTAL ENERGY = -1733.6303669822 ELECTRON-ELECTRON POTENTIAL ENERGY = 868.6224953824 NUCLEUS-ELECTRON POTENTIAL ENERGY = -4532.2254820579 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 199.3346750403 ------------------ TOTAL POTENTIAL ENERGY = -3464.2683116352 TOTAL KINETIC ENERGY = 1730.6379446530 VIRIAL RATIO (V/T) = 2.0017290863 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL ALPHA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 9 1.000000 1.000000 1.000000 1.000000 1.000000 6 7 8 9 10 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.999732 0.000005 -0.000005 -0.000090 0.000000 2 0.000260 -0.000017 0.000169 0.999915 0.000000 3 0.000004 0.499912 0.499837 0.000067 0.000000 4 0.000004 0.499912 0.499837 0.000067 0.000000 5 0.000000 0.000049 0.000034 0.000011 0.000000 6 0.000000 0.000049 0.000034 0.000011 0.000000 7 0.000000 0.000046 0.000048 0.000010 0.000000 8 0.000000 0.000046 0.000048 0.000010 0.000000 9 0.000000 0.000000 0.000000 0.000000 1.000000 11 12 13 14 15 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.493997 0.205938 2 0.000000 0.000000 0.000000 0.313382 0.179786 3 0.000000 0.000000 0.000000 0.087204 0.257591 4 0.000000 0.000000 0.000000 0.087204 0.257591 5 0.000000 0.000000 0.000000 0.005655 0.018869 6 0.000000 0.000000 0.000000 0.005655 0.018869 7 0.000000 0.000000 0.000000 0.003451 0.030678 8 0.000000 0.000000 0.000000 0.003451 0.030678 9 1.000000 1.000000 1.000000 0.000000 0.000000 16 17 18 19 20 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.003605 0.047035 0.046830 0.062193 0.010602 2 0.111946 0.237021 0.197980 0.020438 0.099347 3 0.359553 0.263498 0.264513 0.287110 0.289515 4 0.359553 0.263498 0.264513 0.287110 0.289515 5 0.045837 0.061509 0.004237 0.071284 0.136398 6 0.045837 0.061509 0.004237 0.071284 0.136398 7 0.036834 0.032965 0.108845 0.100291 0.019112 8 0.036834 0.032965 0.108845 0.100291 0.019112 9 0.000000 0.000000 0.000000 0.000000 0.000000 21 22 23 24 25 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.244899 0.692003 0.090977 0.524996 0.732611 2 0.392249 0.198052 0.015912 0.023803 0.054571 3 0.179545 0.034284 0.437634 0.222809 0.092703 4 0.179545 0.034284 0.437634 0.222809 0.092703 5 0.000712 0.003689 0.003382 0.001023 0.002631 6 0.000712 0.003689 0.003382 0.001023 0.002631 7 0.001165 0.016999 0.005539 0.001768 0.011075 8 0.001165 0.016999 0.005539 0.001768 0.011075 9 0.000008 0.000002 0.000001 0.000003 0.000000 26 27 28 29 30 1.000000 1.000000 1.000000 1.000000 1.000000 1 -0.000002 0.000000 0.000000 0.000000 -0.000021 2 0.000028 0.000003 0.000006 0.000002 0.000297 3 -0.000002 0.000000 0.000000 0.000000 -0.000026 4 -0.000002 0.000000 0.000000 0.000000 -0.000026 5 0.000001 0.000000 0.000000 0.000000 0.000014 6 0.000001 0.000000 0.000000 0.000000 0.000014 7 0.000000 0.000000 0.000000 0.000000 0.000006 8 0.000000 0.000000 0.000000 0.000000 0.000006 9 0.999977 0.999998 0.999995 0.999999 0.999735 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL BETA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 9 1.000000 1.000000 1.000000 1.000000 1.000000 6 7 8 9 10 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.999732 0.000005 -0.000005 -0.000090 0.000000 2 0.000260 -0.000017 0.000169 0.999915 0.000000 3 0.000004 0.499912 0.499837 0.000067 0.000000 4 0.000004 0.499912 0.499837 0.000067 0.000000 5 0.000000 0.000049 0.000034 0.000011 0.000000 6 0.000000 0.000049 0.000034 0.000011 0.000000 7 0.000000 0.000046 0.000048 0.000010 0.000000 8 0.000000 0.000046 0.000048 0.000010 0.000000 9 0.000000 0.000000 0.000000 0.000000 1.000000 11 12 13 14 15 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.493997 0.205938 2 0.000000 0.000000 0.000000 0.313382 0.179786 3 0.000000 0.000000 0.000000 0.087204 0.257591 4 0.000000 0.000000 0.000000 0.087204 0.257591 5 0.000000 0.000000 0.000000 0.005655 0.018869 6 0.000000 0.000000 0.000000 0.005655 0.018869 7 0.000000 0.000000 0.000000 0.003451 0.030678 8 0.000000 0.000000 0.000000 0.003451 0.030678 9 1.000000 1.000000 1.000000 0.000000 0.000000 16 17 18 19 20 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.003605 0.047035 0.046830 0.062193 0.010602 2 0.111946 0.237021 0.197980 0.020438 0.099347 3 0.359553 0.263498 0.264513 0.287110 0.289515 4 0.359553 0.263498 0.264513 0.287110 0.289515 5 0.045837 0.061509 0.004237 0.071284 0.136398 6 0.045837 0.061509 0.004237 0.071284 0.136398 7 0.036834 0.032965 0.108845 0.100291 0.019112 8 0.036834 0.032965 0.108845 0.100291 0.019112 9 0.000000 0.000000 0.000000 0.000000 0.000000 21 22 23 24 25 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.244899 0.692003 0.090977 0.524996 0.732611 2 0.392249 0.198052 0.015912 0.023803 0.054571 3 0.179545 0.034284 0.437634 0.222809 0.092703 4 0.179545 0.034284 0.437634 0.222809 0.092703 5 0.000712 0.003689 0.003382 0.001023 0.002631 6 0.000712 0.003689 0.003382 0.001023 0.002631 7 0.001165 0.016999 0.005539 0.001768 0.011075 8 0.001165 0.016999 0.005539 0.001768 0.011075 9 0.000008 0.000002 0.000001 0.000003 0.000000 26 27 28 29 30 1.000000 1.000000 1.000000 1.000000 1.000000 1 -0.000002 0.000000 0.000000 0.000000 -0.000021 2 0.000028 0.000003 0.000006 0.000002 0.000297 3 -0.000002 0.000000 0.000000 0.000000 -0.000026 4 -0.000002 0.000000 0.000000 0.000000 -0.000026 5 0.000001 0.000000 0.000000 0.000000 0.000014 6 0.000001 0.000000 0.000000 0.000000 0.000014 7 0.000000 0.000000 0.000000 0.000000 0.000006 8 0.000000 0.000000 0.000000 0.000000 0.000006 9 0.999977 0.999998 0.999995 0.999999 0.999735 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 O 0.000000 0.000000 2 C 0.000000 0.000000 3 N 0.000000 0.000000 4 N 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 NI 0.000000 0.000000 ********* ALL ELECTRONS ******** ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.06489 1.04133 2 O 1 S 0.85886 0.81639 3 O 1 S 0.07816 0.31717 4 O 1 S 1.28247 0.38644 5 O 1 S 0.65187 0.39586 6 O 1 X 0.80503 0.58980 7 O 1 Y 0.65775 0.45801 8 O 1 Z 0.66251 0.48023 9 O 1 X 0.63395 0.44857 10 O 1 Y 0.41337 0.36343 11 O 1 Z 0.55197 0.38170 12 O 1 X 0.32967 0.30181 13 O 1 Y 0.17174 0.22524 14 O 1 Z 0.27967 0.28076 15 O 1 XX -0.05655 0.19175 16 O 1 YY -0.03537 0.19092 17 O 1 ZZ -0.05439 0.19437 18 O 1 XY 0.00319 0.00208 19 O 1 XZ 0.00005 0.00010 20 O 1 YZ 0.00422 0.00289 21 O XXX -0.00431 0.21088 22 O YYY 0.01519 0.21209 23 O ZZZ -0.00285 0.17367 24 O XXY -0.00183 0.07189 25 O XXZ -0.00186 0.08026 26 O YYX 0.00217 0.10208 27 O YYZ 0.00234 0.09112 28 O ZZX -0.00051 0.09992 29 O ZZY -0.00084 0.07334 30 O XYZ 0.00002 0.00006 31 C 2 S 1.11342 1.06262 32 C 2 S 0.81075 0.78757 33 C 2 S 0.13156 0.25320 34 C 2 S 0.78787 0.24322 35 C 2 S 0.09777 0.17041 36 C 2 X 0.53594 0.33119 37 C 2 Y 0.59562 0.37864 38 C 2 Z 0.40679 0.26178 39 C 2 X 0.29288 0.23468 40 C 2 Y 0.23230 0.22291 41 C 2 Z 0.33592 0.23313 42 C 2 X 0.03279 0.12642 43 C 2 Y 0.04346 0.14850 44 C 2 Z 0.06373 0.12690 45 C 2 XX 0.03161 0.14670 46 C 2 YY 0.05565 0.17967 47 C 2 ZZ -0.02122 0.08830 48 C 2 XY 0.06928 0.10041 49 C 2 XZ 0.01990 0.02748 50 C 2 YZ 0.03672 0.04798 51 C XXX 0.00103 0.15884 52 C YYY 0.00711 0.19106 53 C ZZZ -0.01160 0.09060 54 C XXY -0.00014 0.08805 55 C XXZ 0.00591 0.06447 56 C YYX 0.01217 0.11412 57 C YYZ 0.01571 0.09159 58 C ZZX -0.00689 0.04973 59 C ZZY -0.00814 0.05079 60 C XYZ 0.00238 0.00723 61 N 3 S 1.07750 1.04226 62 N 3 S 0.84458 0.80465 63 N 3 S 0.11401 0.27868 64 N 3 S 0.96489 0.30934 65 N 3 S 0.47952 0.26912 66 N 3 X 0.57256 0.39494 67 N 3 Y 0.57452 0.40141 68 N 3 Z 0.72674 0.53537 69 N 3 X 0.42679 0.31851 70 N 3 Y 0.41901 0.33156 71 N 3 Z 0.62736 0.43842 72 N 3 X 0.15520 0.18429 73 N 3 Y 0.14263 0.19715 74 N 3 Z 0.42560 0.34844 75 N 3 XX 0.00175 0.16487 76 N 3 YY 0.00160 0.17182 77 N 3 ZZ -0.02760 0.13680 78 N 3 XY 0.00579 0.01077 79 N 3 XZ 0.00175 0.00182 80 N 3 YZ 0.00144 0.00208 81 N XXX 0.00763 0.18291 82 N YYY 0.01007 0.19285 83 N ZZZ -0.01397 0.20035 84 N XXY 0.00478 0.09289 85 N XXZ 0.00578 0.10227 86 N YYX 0.00418 0.09253 87 N YYZ 0.00550 0.10097 88 N ZZX -0.00460 0.06398 89 N ZZY -0.00367 0.06602 90 N XYZ 0.00016 0.00061 91 N 4 S 1.07750 1.04226 92 N 4 S 0.84458 0.80465 93 N 4 S 0.11401 0.27868 94 N 4 S 0.96489 0.30934 95 N 4 S 0.47952 0.26912 96 N 4 X 0.57256 0.39494 97 N 4 Y 0.57452 0.40141 98 N 4 Z 0.72674 0.53537 99 N 4 X 0.42679 0.31851 100 N 4 Y 0.41901 0.33156 101 N 4 Z 0.62736 0.43842 102 N 4 X 0.15520 0.18429 103 N 4 Y 0.14263 0.19715 104 N 4 Z 0.42560 0.34844 105 N 4 XX 0.00175 0.16487 106 N 4 YY 0.00160 0.17182 107 N 4 ZZ -0.02760 0.13680 108 N 4 XY 0.00579 0.01077 109 N 4 XZ 0.00175 0.00182 110 N 4 YZ 0.00144 0.00208 111 N XXX 0.00763 0.18291 112 N YYY 0.01007 0.19285 113 N ZZZ -0.01397 0.20035 114 N XXY 0.00478 0.09289 115 N XXZ 0.00578 0.10227 116 N YYX 0.00418 0.09253 117 N YYZ 0.00550 0.10097 118 N ZZX -0.00460 0.06398 119 N ZZY -0.00367 0.06602 120 N XYZ 0.00016 0.00061 121 H 5 S 0.27596 0.23070 122 H 5 S 0.35738 0.30480 123 H 5 S 0.05222 0.12051 124 H 5 X 0.01012 0.01941 125 H 5 Y 0.00624 0.01215 126 H 5 Z 0.00874 0.01827 127 H 6 S 0.27596 0.23070 128 H 6 S 0.35738 0.30480 129 H 6 S 0.05222 0.12051 130 H 6 X 0.01012 0.01941 131 H 6 Y 0.00624 0.01215 132 H 6 Z 0.00874 0.01827 133 H 7 S 0.27836 0.23948 134 H 7 S 0.37873 0.31499 135 H 7 S 0.05472 0.12082 136 H 7 X 0.00391 0.00653 137 H 7 Y 0.01247 0.02442 138 H 7 Z 0.00948 0.01954 139 H 8 S 0.27836 0.23948 140 H 8 S 0.37873 0.31499 141 H 8 S 0.05472 0.12082 142 H 8 X 0.00391 0.00653 143 H 8 Y 0.01247 0.02442 144 H 8 Z 0.00948 0.01954 145 NI 9 S 0.30852 0.34764 146 NI 9 S 0.66437 0.70223 147 NI 9 S 0.76097 0.66684 148 NI 9 S 0.21840 0.39245 149 NI 9 S 0.97810 0.87676 150 NI 9 S 1.01385 0.94183 151 NI 9 S 1.02700 0.48294 152 NI 9 S 1.05319 0.44018 153 NI 9 S -4.57636 0.17279 154 NI 9 S 9.38265 0.26467 155 NI 9 X 0.68228 0.68830 156 NI 9 Y 0.68220 0.68827 157 NI 9 Z 0.68221 0.68828 158 NI 9 X 0.86355 0.84668 159 NI 9 Y 0.86347 0.84683 160 NI 9 Z 0.86348 0.84680 161 NI 9 X 0.46093 0.48938 162 NI 9 Y 0.46100 0.48963 163 NI 9 Z 0.46098 0.48959 164 NI 9 X 0.58302 0.58351 165 NI 9 Y 0.58541 0.58536 166 NI 9 Z 0.58497 0.58503 167 NI 9 X 1.02573 0.89381 168 NI 9 Y 1.02787 0.89457 169 NI 9 Z 1.02757 0.89449 170 NI 9 X 0.37291 0.42658 171 NI 9 Y 0.36822 0.42412 172 NI 9 Z 0.36905 0.42454 173 NI 9 X 0.01093 0.06642 174 NI 9 Y 0.01108 0.06589 175 NI 9 Z 0.01100 0.06596 176 NI 9 X 0.00067 0.00533 177 NI 9 Y 0.00079 0.00536 178 NI 9 Z 0.00076 0.00534 179 NI 9 XX 0.67789 1.02721 180 NI 9 YY 0.84297 1.01082 181 NI 9 ZZ 0.83908 1.04254 182 NI 9 XY 1.20038 1.14913 183 NI 9 XZ 1.19760 1.14646 184 NI 9 YZ 0.84819 0.81193 185 NI 9 XX 0.36893 0.37574 186 NI 9 YY 1.00409 0.50501 187 NI 9 ZZ 0.88680 0.49264 188 NI 9 XY 0.57644 0.63207 189 NI 9 XZ 0.57744 0.63307 190 NI 9 YZ 0.41047 0.45003 191 NI 9 XX -1.23682 0.17671 192 NI 9 YY -1.88554 0.34572 193 NI 9 ZZ -1.74860 0.31444 194 NI 9 XY 0.22318 0.21880 195 NI 9 XZ 0.22495 0.22047 196 NI 9 YZ 0.16120 0.15790 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 7.7896931 2 0.7267364 4.3700970 3 -0.1126890 0.3306822 6.7513112 4 -0.1126890 0.3306822 -0.1231248 6.7513112 5 0.0046748 -0.0180197 0.3564433 0.0065005 0.3846203 6 0.0046748 -0.0180197 0.0065005 0.3564433 -0.0002964 7 0.0051110 -0.0161268 0.3374246 0.0049650 -0.0232065 8 0.0051110 -0.0161268 0.0049650 0.3374246 -0.0000539 9 -0.0000149 0.0003915 -0.0000141 -0.0000141 0.0000075 6 7 8 9 6 0.3846203 7 -0.0000539 0.4307933 8 -0.0232065 -0.0012471 0.4307933 9 0.0000075 0.0000022 0.0000022 27.9990664 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.310608 -0.310608 8.184157 -0.184157 2 C 5.690296 0.309704 6.078200 -0.078200 3 N 7.551499 -0.551499 7.437679 -0.437679 4 N 7.551499 -0.551499 7.437679 -0.437679 5 H 0.710670 0.289330 0.705833 0.294167 6 H 0.710670 0.289330 0.705833 0.294167 7 H 0.737662 0.262338 0.725769 0.274231 8 H 0.737662 0.262338 0.725769 0.274231 9 NI 27.999434 0.000566 27.999080 0.000920 ------------------------------- 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 1.218 2.048 2 3 1.377 1.109 2 4 1.377 1.109 3 5 1.004 0.896 3 7 1.004 0.901 4 6 1.004 0.896 4 8 1.004 0.901 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 2.181 2.181 0.000 2 C 4.293 4.293 0.000 3 N 2.959 2.959 0.000 4 N 2.959 2.959 0.000 5 H 0.926 0.926 0.000 6 H 0.926 0.926 0.000 7 H 0.930 0.930 0.000 8 H 0.930 0.930 0.000 9 NI 0.001 0.001 0.000 ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- 1 O 8.0 0.0000000 2 C 6.0 0.0000000 3 N 7.0 0.0000000 4 N 7.0 0.0000000 5 H 1.0 0.0000000 6 H 1.0 0.0000000 7 H 1.0 0.0000000 8 H 1.0 0.0000000 9 NI 28.0 0.0000007 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 1.253676 5.568400 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 4.288368 0.971334 4.396998 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.14 , TOTAL = 5589.0 SECONDS ( 93.2 MIN) WALL CLOCK TIME: STEP = 0.16 , TOTAL = 5449.4 SECONDS ( 90.8 MIN) CPU UTILIZATION: STEP = 85.35%, TOTAL = 102.56% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 5589.0 SECONDS ( 93.2 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 5449.4 SECONDS ( 90.8 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.56% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -1733.6303669822 -2.117245513E-22 1.176047848E-04-3.403682869E-06 0.000000000E+00-3.417142334E-05 2.411518188E-05-9.100130184E-06-3.403529641E-05-6.339803313E-05 9.100130184E-06 -3.403529641E-05-6.339803313E-05-2.096075450E-05 9.184316140E-06-5.614841164E-06 2.096075450E-05 9.184316140E-06-5.614841164E-06 1.053224517E-05 1.752955764E-07 5.865226042E-06-1.053224517E-05 1.752955764E-07 5.865226042E-06 1.410327568E-21 -3.408199208E-05 1.055837975E-04 -1.354525025E-14 4.288368407E+00 9.713342533E-01 ......END OF GEOMETRY SEARCH...... CPU TIME: STEP = 0.00 , TOTAL = 5589.0 SECONDS ( 93.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5449.4 SECONDS ( 90.8 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.56% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 90.00000 COORD 2= 0.00000 HAS ENERGY VALUE -1733.6303669822 O 0.00000 0.00057 0.00290 C 0.00000 1.21838 0.00317 N -1.16175 1.95762 -0.02707 N 1.16175 1.95762 -0.02707 H -2.01465 1.44354 0.10347 H 2.01465 1.44354 0.10347 H -1.18098 2.94646 0.14731 H 1.18098 2.94646 0.14731 NI 0.00000 -0.00073 6.00290 ---------------------------------- ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 1 NUMBER OF BONDS 8 NUMBER OF ANGLES KEPT 10 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 6 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 4 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 2 TOTAL NUMBER OF PRIMITIVES 28 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 2 2 1 9 2 1 1 9 3 1 1 2 4 1 2 3 5 1 2 4 6 1 3 5 7 1 3 7 8 1 4 6 9 1 4 8 10 2 1 2 3 11 2 1 2 4 12 2 2 3 5 13 2 2 3 7 14 2 2 4 6 15 2 2 4 8 16 2 3 2 4 17 2 5 3 7 18 2 6 4 8 19 3 1 2 3 5 20 3 1 2 4 6 21 3 3 2 1 9 22 3 3 2 4 8 23 3 4 2 1 9 24 3 4 2 3 7 25 4 1 2 3 7 26 4 1 2 4 8 27 4 3 2 4 6 28 4 4 2 3 5 ** GEOMETRY CONSTRAINTS ARE BEING APPLIED. ** TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00947072 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001745 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 WARNING! THE RADIUS IN CARTESIANS IS 1.10285 ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 1 NUMBER OF BONDS 8 NUMBER OF ANGLES KEPT 10 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 6 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 4 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 2 TOTAL NUMBER OF PRIMITIVES 28 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 2 2 1 9 2 1 1 9 3 1 1 2 4 1 2 3 5 1 2 4 6 1 3 5 7 1 3 7 8 1 4 6 9 1 4 8 10 2 1 2 3 11 2 1 2 4 12 2 2 3 5 13 2 2 3 7 14 2 2 4 6 15 2 2 4 8 16 2 3 2 4 17 2 5 3 7 18 2 6 4 8 19 3 1 2 3 5 20 3 1 2 4 6 21 3 3 2 1 9 22 3 3 2 4 8 23 3 4 2 1 9 24 3 4 2 3 7 25 4 1 2 3 7 26 4 1 2 4 8 27 4 3 2 4 6 28 4 4 2 3 5 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- ** GEOMETRY CONSTRAINTS ARE BEING APPLIED. ** TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00059308 OBTAINING INITIAL HESSIAN, HESS=GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 200 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 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 = 50 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 1NSERCH= 0 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0518308036 0.0970564630 C 6.0 0.0000000000 1.2574319274 -0.0749250477 N 7.0 1.1617476706 1.9849602225 -0.2094175452 H 1.0 2.0146481414 1.4945163869 -0.0074791663 H 1.0 1.1809792790 2.9885241025 -0.1766421169 NI 28.0 0.0000000000 -0.0394197392 6.0963625344 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0518308036 0.0970564630 C 6.0 0.0000000000 1.2574319274 -0.0749250477 N 7.0 -1.1617476706 1.9849602225 -0.2094175452 N 7.0 1.1617476706 1.9849602225 -0.2094175452 H 1.0 -2.0146481414 1.4945163869 -0.0074791663 H 1.0 2.0146481414 1.4945163869 -0.0074791663 H 1.0 -1.1809792790 2.9885241025 -0.1766421169 H 1.0 1.1809792790 2.9885241025 -0.1766421169 NI 28.0 0.0000000000 -0.0394197392 6.0963625344 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.7277014 98.9900000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3013198 1.2178061 4 STRETCH 2 3 2.6027800 1.3773320 5 STRETCH 2 4 2.6027800 1.3773320 6 STRETCH 3 5 1.8979788 1.0043672 7 STRETCH 3 7 1.8978199 1.0042831 8 STRETCH 4 6 1.8979788 1.0043672 9 STRETCH 4 8 1.8978199 1.0042831 10 BEND 1 2 3 2.1373315 122.4600748 11 BEND 1 2 4 2.1373315 122.4600748 12 BEND 2 3 5 2.0249558 116.0214182 13 BEND 2 3 7 2.1421876 122.7383076 14 BEND 2 4 6 2.0249558 116.0214182 15 BEND 2 4 8 2.1421876 122.7383076 16 BEND 3 2 4 2.0074467 115.0182253 17 BEND 5 3 7 2.0545870 117.7191644 18 BEND 6 4 8 2.0545870 117.7191644 19 TORSION 1 2 3 5 0.1702512 9.7546732 20 TORSION 1 2 4 6 -0.1702512 -9.7546732 21 TORSION 3 2 1 9 -1.5969589 -91.4990078 22 TORSION 3 2 4 8 0.2569267 14.7208155 23 TORSION 4 2 1 9 1.5969589 91.4990078 24 TORSION 4 2 3 7 -0.2569267 -14.7208155 25 PLA.BEND 1 2 3 7 -0.1753088 -10.0444555 26 PLA.BEND 1 2 4 8 0.1753088 10.0444555 27 PLA.BEND 3 2 4 6 -0.1100808 -6.3071643 28 PLA.BEND 4 2 3 5 0.1100808 6.3071643 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.05 , TOTAL = 5589.1 SECONDS ( 93.2 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 5449.5 SECONDS ( 90.8 MIN) CPU UTILIZATION: STEP = 115.91%, TOTAL = 102.56% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32646078 6532 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.86 , TOTAL = 5596.9 SECONDS ( 93.3 MIN) WALL CLOCK TIME: STEP = 7.88 , TOTAL = 5457.4 SECONDS ( 91.0 MIN) CPU UTILIZATION: STEP = 99.76%, TOTAL = 102.56% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.604894551 -1733.604894551 0.438680472 0.050571834 2 1 -1733.629888257 -0.024993706 0.290953907 0.007835308 3 2 -1733.630204863 -0.000316605 1.163872256 0.003771390 4 3 -1733.630276319 -0.000071456 2.809425332 0.003338960 5 4 -1733.630278429 -0.000002110 1.410637327 0.006350588 6 5 -1733.630311981 -0.000033552 0.380765535 0.000411090 7 6 -1733.630313378 -0.000001397 0.060079414 0.000234963 8 7 -1733.630313508 -0.000000131 0.053229979 0.000271421 9 8 -1733.630313572 -0.000000064 0.014005717 0.000064164 10 9 -1733.630313583 -0.000000011 0.004696544 0.000012299 11 10 -1733.630313590 -0.000000007 0.007061365 0.000015643 12 11 -1733.630313597 -0.000000007 0.004793741 0.000012057 13 12 -1733.630313600 -0.000000003 0.006397282 0.000011790 14 13 -1733.630313603 -0.000000003 0.006193177 0.000011436 15 14 -1733.630313617 -0.000000014 0.003277580 0.000019743 16 15 -1733.630313631 -0.000000013 0.006528468 0.000013550 17 16 -1733.630313657 -0.000000026 0.001642471 0.000011746 18 17 -1733.630313656 0.000000001 0.000335917 0.000011883 19 18 -1733.630313655 0.000000001 0.009805460 0.000012246 20 19 -1733.630313692 -0.000000037 0.010205202 0.000012742 21 20 -1733.630313726 -0.000000034 0.005523191 0.000012268 22 21 -1733.630313728 -0.000000002 0.002104916 0.000010187 23 22 -1733.630313729 0.000000000 0.004821540 0.000009977 24 23 -1733.630313729 0.000000000 0.000614346 0.000008818 25 24 -1733.630313728 0.000000001 0.001084232 0.000009022 26 25 -1733.630313727 0.000000001 0.003332279 0.000009036 27 26 -1733.630313727 0.000000000 0.003406302 0.000008718 28 27 -1733.630313736 -0.000000009 0.003101151 0.000010232 29 28 -1733.630313732 0.000000004 0.002013328 0.000012110 30 29 -1733.630313725 0.000000007 0.004744997 0.000010999 31 30 -1733.630313728 -0.000000003 0.010410501 0.000009419 32 31 -1733.630313732 -0.000000004 0.010407672 0.000010426 33 32 -1733.630313726 0.000000006 0.001815997 0.000009867 34 33 -1733.630313728 -0.000000002 0.005854888 0.000009576 35 34 -1733.630313729 -0.000000001 0.002152968 0.000008987 36 35 -1733.630313733 -0.000000004 0.006782392 0.000008046 37 36 -1733.630313743 -0.000000010 0.012043722 0.000008446 38 37 -1733.630313755 -0.000000012 0.005007854 0.000009585 39 38 -1733.630313760 -0.000000005 0.001794205 0.000009478 40 39 -1733.630313761 -0.000000001 0.000992964 0.000009356 41 40 -1733.630313763 -0.000000003 0.001057680 0.000009126 42 41 -1733.630313763 0.000000000 0.000267962 0.000008142 43 42 -1733.630313763 0.000000000 0.000109307 0.000007867 44 43 -1733.630313762 0.000000000 0.006568430 0.000007742 45 44 -1733.630313761 0.000000001 0.001264101 0.000007344 46 45 -1733.630313765 -0.000000004 0.004257070 0.000007558 47 46 -1733.630313773 -0.000000008 0.003805547 0.000007804 48 47 -1733.630313778 -0.000000004 0.000180232 0.000007461 49 48 -1733.630313777 0.000000001 0.001929565 0.000007190 50 49 -1733.630313774 0.000000003 0.003735180 0.000007419 51 50 -1733.630313774 0.000000000 0.002291663 0.000007219 52 51 -1733.630313772 0.000000002 0.003731675 0.000007438 53 52 -1733.630313772 0.000000000 0.004764916 0.000007622 54 53 -1733.630313779 -0.000000007 0.009300176 0.000008353 55 54 -1733.630313783 -0.000000004 0.004674487 0.000007779 56 55 -1733.630313785 -0.000000002 0.002120994 0.000007668 57 56 -1733.630313791 -0.000000006 0.009418041 0.000008313 58 57 -1733.630313796 -0.000000005 0.003997582 0.000008117 59 58 -1733.630313803 -0.000000007 0.001617161 0.000007037 60 59 -1733.630313807 -0.000000003 0.008837309 0.000006523 61 60 -1733.630313827 -0.000000020 0.003363719 0.000007896 62 61 -1733.630313830 -0.000000003 0.025035094 0.000005685 63 62 -1733.630313872 -0.000000042 0.013128047 0.000020767 64 63 -1733.630313885 -0.000000014 0.004668146 0.000008647 65 64 -1733.630313889 -0.000000004 0.007477847 0.000006815 66 65 -1733.630313894 -0.000000005 0.004613775 0.000007446 67 66 -1733.630313897 -0.000000002 0.002552030 0.000003734 68 67 -1733.630313897 -0.000000001 0.000977688 0.000003447 69 68 -1733.630313898 0.000000000 0.000203180 0.000003580 70 69 -1733.630313898 0.000000000 0.003726084 0.000003632 71 70 -1733.630313897 0.000000001 0.008444512 0.000006109 72 71 -1733.630313899 -0.000000003 0.003295259 0.000014384 73 72 -1733.630313900 0.000000000 0.004836437 0.000005407 74 73 -1733.630313898 0.000000001 0.001643136 0.000009572 75 74 -1733.630313898 0.000000000 0.010532201 0.000008148 76 75 -1733.630313900 -0.000000002 0.001538376 0.000013384 77 76 -1733.630313900 0.000000000 0.001748649 0.000009563 78 77 -1733.630313900 0.000000000 0.002426056 0.000006182 79 78 -1733.630313900 0.000000000 0.001154628 0.000002729 80 79 -1733.630313900 0.000000000 0.000532884 0.000001113 81 80 -1733.630313900 0.000000000 0.001202880 0.000001131 82 81 -1733.630313900 0.000000000 0.000872725 0.000001577 83 82 -1733.630313900 0.000000000 0.000682044 0.000001370 84 83 -1733.630313900 0.000000000 0.000168488 0.000001182 85 84 -1733.630313900 0.000000000 0.000444167 0.000000762 86 85 -1733.630313900 0.000000000 0.000289259 0.000000855 87 86 -1733.630313900 0.000000000 0.000687051 0.000000754 88 87 -1733.630313900 0.000000000 0.000817455 0.000000970 89 88 -1733.630313899 0.000000000 0.001167648 0.000001080 90 89 -1733.630313899 0.000000000 0.000177135 0.000001712 91 90 -1733.630313899 0.000000000 0.001719782 0.000001105 92 91 -1733.630313900 0.000000000 0.000781333 0.000001616 93 92 -1733.630313900 0.000000000 0.000606038 0.000000740 94 93 -1733.630313900 0.000000000 0.000423115 0.000000436 95 94 -1733.630313900 0.000000000 0.000069531 0.000000241 96 95 -1733.630313900 0.000000000 0.000143033 0.000000220 97 96 -1733.630313900 0.000000000 0.000173919 0.000000219 98 97 -1733.630313900 0.000000000 0.000208713 0.000000197 99 98 -1733.630313900 0.000000000 0.000151253 0.000000192 100 99 -1733.630313900 0.000000000 0.000086839 0.000000194 101100 -1733.630313900 0.000000000 0.000210844 0.000000191 102101 -1733.630313900 0.000000000 0.000086870 0.000000256 103102 -1733.630313900 0.000000000 0.000376532 0.000000161 104103 -1733.630313900 0.000000000 0.000255663 0.000000320 105104 -1733.630313900 0.000000000 0.000191741 0.000000182 106105 -1733.630313900 0.000000000 0.000119234 0.000000181 107106 -1733.630313900 0.000000000 0.000104593 0.000000122 108107 -1733.630313900 0.000000000 0.000019019 0.000000127 109108 -1733.630313900 0.000000000 0.000058981 0.000000131 110109 -1733.630313900 0.000000000 0.000029314 0.000000137 111110 -1733.630313900 0.000000000 0.000070630 0.000000132 112111 -1733.630313900 0.000000000 0.000167002 0.000000125 113112 -1733.630313900 0.000000000 0.000057761 0.000000156 114113 -1733.630313900 0.000000000 0.000032501 0.000000114 115114 -1733.630313900 0.000000000 0.000087802 0.000000106 116115 -1733.630313900 0.000000000 0.000093716 0.000000105 117116 -1733.630313900 0.000000000 0.000190284 0.000000106 118117 -1733.630313900 0.000000000 0.000084368 0.000000188 119118 -1733.630313900 0.000000000 0.000171997 0.000000140 120119 -1733.630313900 0.000000000 0.000106535 0.000000156 121120 -1733.630313900 0.000000000 0.000144548 0.000000112 122121 -1733.630313900 0.000000000 0.000069571 0.000000153 123122 -1733.630313900 0.000000000 0.000034346 0.000000100 124123 -1733.630313900 0.000000000 0.000016984 0.000000068 125124 -1733.630313900 0.000000000 0.000114894 0.000000062 126125 -1733.630313900 0.000000000 0.000106081 0.000000061 127126 -1733.630313900 0.000000000 0.000054222 0.000000087 128127 -1733.630313900 0.000000000 0.000028466 0.000000063 129128 -1733.630313900 0.000000000 0.000078207 0.000000055 130129 -1733.630313900 0.000000000 0.000058580 0.000000088 131130 -1733.630313900 0.000000000 0.000028088 0.000000067 132131 -1733.630313900 0.000000000 0.000020169 0.000000048 133132 -1733.630313900 0.000000000 0.000031160 0.000000052 134133 -1733.630313900 0.000000000 0.000066540 0.000000063 135134 -1733.630313900 0.000000000 0.000031404 0.000000069 136135 -1733.630313900 0.000000000 0.000051097 0.000000051 137136 -1733.630313900 0.000000000 0.000083593 0.000000072 138137 -1733.630313900 0.000000000 0.000044285 0.000000091 139138 -1733.630313900 0.000000000 0.000025010 0.000000058 140139 -1733.630313900 0.000000000 0.000042154 0.000000042 141140 -1733.630313900 0.000000000 0.000027769 0.000000053 142141 -1733.630313900 0.000000000 0.000022730 0.000000027 143142 -1733.630313900 0.000000000 0.000009563 0.000000027 144143 -1733.630313900 0.000000000 0.000016413 0.000000015 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 454.3 SECONDS ( 3.2 SEC/ITER) OF THE ABOVE TIME, DFT PART= 300.3 SECONDS ( 2.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 13.0 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6303138997 AFTER 144 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7300359381 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000462445 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 467.31 , TOTAL = 6064.2 SECONDS ( 101.1 MIN) WALL CLOCK TIME: STEP = 445.12 , TOTAL = 5902.5 SECONDS ( 98.4 MIN) CPU UTILIZATION: STEP = 104.99%, TOTAL = 102.74% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.41 , TOTAL = 6067.6 SECONDS ( 101.1 MIN) WALL CLOCK TIME: STEP = 3.35 , TOTAL = 5905.8 SECONDS ( 98.4 MIN) CPU UTILIZATION: STEP = 101.70%, TOTAL = 102.74% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 12.22 , TOTAL = 6079.9 SECONDS ( 101.3 MIN) WALL CLOCK TIME: STEP = 12.01 , TOTAL = 5917.8 SECONDS ( 98.6 MIN) CPU UTILIZATION: STEP = 101.71%, TOTAL = 102.74% NSERCH= 0 ENERGY= -1733.6303139 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000711 -0.0000022 2 C 6.0 0.0000000 0.0000525 0.0000558 3 N 7.0 -0.0000103 -0.0000551 -0.0000880 4 N 7.0 0.0000103 -0.0000551 -0.0000880 5 H 1.0 -0.0000151 0.0000113 -0.0000073 6 H 1.0 0.0000151 0.0000113 -0.0000073 7 H 1.0 0.0000220 -0.0000033 0.0000258 8 H 1.0 -0.0000220 -0.0000033 0.0000258 9 NI 28.0 0.0000000 -0.0000291 0.0000854 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 98.9900000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. 0.4627143 -0.0000403 5 SYM.CRD. 2.1999209 0.0000238 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. 0.3635533 0.0000138 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. 0.4095651 -0.0000519 11 SYM.CRD. -1.0475665 0.0000759 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. 1.8123697 0.0000114 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.1295167 0.0000012 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. 0.0954603 -0.0000299 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. -0.0602830 0.0000360 21 SYM.CRD. 0.2833373 0.0000687 MAXIMUM GRADIENT = 0.0000759 RMS GRADIENT = 0.0000292 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** Method Proper, Urea, Nickel, Symmetry, RSURFACE COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0518308036 0.0970564630 C 6.0 0.0000000000 1.2574319274 -0.0749250477 N 7.0 1.1617476706 1.9849602225 -0.2094175452 H 1.0 2.0146481414 1.4945163869 -0.0074791663 H 1.0 1.1809792790 2.9885241025 -0.1766421169 NI 28.0 0.0000000000 -0.0394197392 6.0963625344 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0518308036 0.0970564630 C 6.0 0.0000000000 1.2574319274 -0.0749250477 N 7.0 -1.1617476706 1.9849602225 -0.2094175452 N 7.0 1.1617476706 1.9849602225 -0.2094175452 H 1.0 -2.0146481414 1.4945163869 -0.0074791663 H 1.0 2.0146481414 1.4945163869 -0.0074791663 H 1.0 -1.1809792790 2.9885241025 -0.1766421169 H 1.0 1.1809792790 2.9885241025 -0.1766421169 NI 28.0 0.0000000000 -0.0394197392 6.0963625344 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.7277014 98.9900000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3013198 1.2178061 4 STRETCH 2 3 2.6027800 1.3773320 5 STRETCH 2 4 2.6027800 1.3773320 6 STRETCH 3 5 1.8979788 1.0043672 7 STRETCH 3 7 1.8978199 1.0042831 8 STRETCH 4 6 1.8979788 1.0043672 9 STRETCH 4 8 1.8978199 1.0042831 10 BEND 1 2 3 2.1373315 122.4600748 11 BEND 1 2 4 2.1373315 122.4600748 12 BEND 2 3 5 2.0249558 116.0214182 13 BEND 2 3 7 2.1421876 122.7383076 14 BEND 2 4 6 2.0249558 116.0214182 15 BEND 2 4 8 2.1421876 122.7383076 16 BEND 3 2 4 2.0074467 115.0182253 17 BEND 5 3 7 2.0545870 117.7191644 18 BEND 6 4 8 2.0545870 117.7191644 19 TORSION 1 2 3 5 0.1702512 9.7546732 20 TORSION 1 2 4 6 -0.1702512 -9.7546732 21 TORSION 3 2 1 9 -1.5969589 -91.4990078 22 TORSION 3 2 4 8 0.2569267 14.7208155 23 TORSION 4 2 1 9 1.5969589 91.4990078 24 TORSION 4 2 3 7 -0.2569267 -14.7208155 25 PLA.BEND 1 2 3 7 -0.1753088 -10.0444555 26 PLA.BEND 1 2 4 8 0.1753088 10.0444555 27 PLA.BEND 3 2 4 6 -0.1100808 -6.3071643 28 PLA.BEND 4 2 3 5 0.1100808 6.3071643 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2178061 * 2.2760873 * 2.2760873 * 2 C 1.2178061 * 0.0000000 1.3773320 * 1.3773320 * 3 N 2.2760873 * 1.3773320 * 0.0000000 2.3234953 * 4 N 2.2760873 * 1.3773320 * 2.3234953 * 0.0000000 5 H 2.4801364 * 2.0296712 * 1.0043672 * 3.2203734 6 H 2.4801364 * 2.0296712 * 3.2203734 1.0043672 * 7 H 3.1770726 2.0980321 * 1.0042831 * 2.5488398 * 8 H 3.1770726 2.0980321 * 2.5488398 * 1.0042831 * 9 NI 6.0000000 6.3060776 6.7238854 6.7238854 H H H H 1 O 2.4801364 * 2.4801364 * 3.1770726 3.1770726 2 C 2.0296712 * 2.0296712 * 2.0980321 * 2.0980321 * 3 N 1.0043672 * 3.2203734 1.0042831 * 2.5488398 * 4 N 3.2203734 1.0043672 * 2.5488398 * 1.0042831 * 5 H 0.0000000 4.0292963 1.7192088 * 3.5316724 6 H 4.0292963 0.0000000 3.5316724 1.7192088 * 7 H 1.7192088 * 3.5316724 0.0000000 2.3619586 * 8 H 3.5316724 1.7192088 * 2.3619586 * 0.0000000 9 NI 6.6082260 6.6082260 7.0649659 7.0649659 NI 1 O 6.0000000 2 C 6.3060776 3 N 6.7238854 4 N 6.7238854 5 H 6.6082260 6 H 6.6082260 7 H 7.0649659 8 H 7.0649659 9 NI 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 197.1784983019 ELECTRONIC ENERGY = -1930.8088122015 TOTAL ENERGY = -1733.6303138997 SPIN SZ = 0.000 S-SQUARED = 0.000 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -1733.6303138997 -8.468982054E-22 7.108660283E-05-2.160465337E-06 9.169400627E-22 5.245651096E-05 5.581516584E-05-1.026702454E-05-5.514130952E-05-8.801238160E-05 1.026702454E-05 -5.514130952E-05-8.801238160E-05-1.507838441E-05 1.125993101E-05-7.287863801E-06 1.507838441E-05 1.125993101E-05-7.287863801E-06 2.204681093E-05-3.341549718E-06 2.579329076E-05-2.204681093E-05-3.341549718E-06 2.579329076E-05 0.000000000E+00 -2.909725735E-05 8.535920879E-05 -1.354525025E-14 4.288368407E+00 9.713342533E-01 ......END OF GEOMETRY SEARCH...... CPU TIME: STEP = 0.00 , TOTAL = 6079.9 SECONDS ( 101.3 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5917.8 SECONDS ( 98.6 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.74% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 98.99000 COORD 2= 0.00000 HAS ENERGY VALUE -1733.6303138997 O 0.00000 0.05183 0.09706 C 0.00000 1.25743 -0.07493 N -1.16175 1.98496 -0.20942 N 1.16175 1.98496 -0.20942 H -2.01465 1.49452 -0.00748 H 2.01465 1.49452 -0.00748 H -1.18098 2.98852 -0.17664 H 1.18098 2.98852 -0.17664 NI 0.00000 -0.03942 6.09636 ---------------------------------- ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 1 NUMBER OF BONDS 8 NUMBER OF ANGLES KEPT 10 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 6 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 4 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 2 TOTAL NUMBER OF PRIMITIVES 28 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 2 2 1 9 2 1 1 9 3 1 1 2 4 1 2 3 5 1 2 4 6 1 3 5 7 1 3 7 8 1 4 6 9 1 4 8 10 2 1 2 3 11 2 1 2 4 12 2 2 3 5 13 2 2 3 7 14 2 2 4 6 15 2 2 4 8 16 2 3 2 4 17 2 5 3 7 18 2 6 4 8 19 3 1 2 3 5 20 3 1 2 4 6 21 3 3 2 1 9 22 3 3 2 4 8 23 3 4 2 1 9 24 3 4 2 3 7 25 4 1 2 3 7 26 4 1 2 4 8 27 4 3 2 4 6 28 4 4 2 3 5 ** GEOMETRY CONSTRAINTS ARE BEING APPLIED. ** TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00898001 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001546 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 WARNING! THE RADIUS IN CARTESIANS IS 1.05417 ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 1 NUMBER OF BONDS 8 NUMBER OF ANGLES KEPT 10 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 6 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 4 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 2 TOTAL NUMBER OF PRIMITIVES 28 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 2 2 1 9 2 1 1 9 3 1 1 2 4 1 2 3 5 1 2 4 6 1 3 5 7 1 3 7 8 1 4 6 9 1 4 8 10 2 1 2 3 11 2 1 2 4 12 2 2 3 5 13 2 2 3 7 14 2 2 4 6 15 2 2 4 8 16 2 3 2 4 17 2 5 3 7 18 2 6 4 8 19 3 1 2 3 5 20 3 1 2 4 6 21 3 3 2 1 9 22 3 3 2 4 8 23 3 4 2 1 9 24 3 4 2 3 7 25 4 1 2 3 7 26 4 1 2 4 8 27 4 3 2 4 6 28 4 4 2 3 5 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- ** GEOMETRY CONSTRAINTS ARE BEING APPLIED. ** TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00059237 OBTAINING INITIAL HESSIAN, HESS=GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 200 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 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 = 50 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 1NSERCH= 0 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.1261281131 0.1879889533 C 6.0 0.0000000000 1.2964952920 -0.1486003758 N 7.0 1.1617476706 1.9985266786 -0.3821332099 H 1.0 2.0146481414 1.5406154274 -0.1144924975 H 1.0 1.1809792790 2.9970225336 -0.4880610989 NI 28.0 0.0000000000 -0.0764806091 6.1845671197 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.1261281131 0.1879889533 C 6.0 0.0000000000 1.2964952920 -0.1486003758 N 7.0 -1.1617476706 1.9985266786 -0.3821332099 N 7.0 1.1617476706 1.9985266786 -0.3821332099 H 1.0 -2.0146481414 1.5406154274 -0.1144924975 H 1.0 2.0146481414 1.5406154274 -0.1144924975 H 1.0 -1.1809792790 2.9970225336 -0.4880610989 H 1.0 1.1809792790 2.9970225336 -0.4880610989 NI 28.0 0.0000000000 -0.0764806091 6.1845671197 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.8846065 107.9800000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3013198 1.2178061 4 STRETCH 2 3 2.6027800 1.3773320 5 STRETCH 2 4 2.6027800 1.3773320 6 STRETCH 3 5 1.8979788 1.0043672 7 STRETCH 3 7 1.8978199 1.0042831 8 STRETCH 4 6 1.8979788 1.0043672 9 STRETCH 4 8 1.8978199 1.0042831 10 BEND 1 2 3 2.1373315 122.4600748 11 BEND 1 2 4 2.1373315 122.4600748 12 BEND 2 3 5 2.0249558 116.0214182 13 BEND 2 3 7 2.1421876 122.7383076 14 BEND 2 4 6 2.0249558 116.0214182 15 BEND 2 4 8 2.1421876 122.7383076 16 BEND 3 2 4 2.0074467 115.0182253 17 BEND 5 3 7 2.0545870 117.7191644 18 BEND 6 4 8 2.0545870 117.7191644 19 TORSION 1 2 3 5 0.1702512 9.7546732 20 TORSION 1 2 4 6 -0.1702512 -9.7546732 21 TORSION 3 2 1 9 -1.5969589 -91.4990078 22 TORSION 3 2 4 8 0.2569267 14.7208155 23 TORSION 4 2 1 9 1.5969589 91.4990078 24 TORSION 4 2 3 7 -0.2569267 -14.7208155 25 PLA.BEND 1 2 3 7 -0.1753088 -10.0444555 26 PLA.BEND 1 2 4 8 0.1753088 10.0444555 27 PLA.BEND 3 2 4 6 -0.1100808 -6.3071643 28 PLA.BEND 4 2 3 5 0.1100808 6.3071643 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.06 , TOTAL = 6079.9 SECONDS ( 101.3 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 5917.9 SECONDS ( 98.6 MIN) CPU UTILIZATION: STEP = 153.38%, TOTAL = 102.74% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32403732 6484 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.70 , TOTAL = 6087.6 SECONDS ( 101.5 MIN) WALL CLOCK TIME: STEP = 7.88 , TOTAL = 5925.8 SECONDS ( 98.8 MIN) CPU UTILIZATION: STEP = 97.76%, TOTAL = 102.73% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.606122726 -1733.606122726 0.247113492 0.043987633 2 1 -1733.629868104 -0.023745378 0.177390969 0.007372272 3 2 -1733.630167078 -0.000298974 0.717111465 0.003542781 4 3 -1733.630238485 -0.000071407 1.921923380 0.002657629 5 4 -1733.630250913 -0.000012428 1.226544280 0.004516959 6 5 -1733.630268016 -0.000017103 0.106802407 0.000417269 7 6 -1733.630269176 -0.000001160 0.005097330 0.000194607 8 7 -1733.630269337 -0.000000160 0.037729103 0.000135411 9 8 -1733.630269358 -0.000000022 0.003245616 0.000011197 10 9 -1733.630269365 -0.000000006 0.003566413 0.000010816 11 10 -1733.630269371 -0.000000006 0.004161634 0.000011015 12 11 -1733.630269378 -0.000000008 0.020129100 0.000010872 13 12 -1733.630269398 -0.000000020 0.012795339 0.000012557 14 13 -1733.630269402 -0.000000003 0.014816000 0.000011144 15 14 -1733.630269401 0.000000001 0.012555621 0.000015091 16 15 -1733.630269410 -0.000000009 0.010401497 0.000020045 17 16 -1733.630269442 -0.000000032 0.003997044 0.000030720 18 17 -1733.630269454 -0.000000012 0.038664285 0.000022692 19 18 -1733.630269563 -0.000000109 0.018360716 0.000044184 20 19 -1733.630269600 -0.000000036 0.011097342 0.000038692 21 20 -1733.630269609 -0.000000009 0.004453577 0.000008701 22 21 -1733.630269601 0.000000008 0.002792061 0.000015573 23 22 -1733.630269596 0.000000005 0.007918300 0.000013934 24 23 -1733.630269586 0.000000011 0.013279681 0.000018753 25 24 -1733.630269590 -0.000000004 0.009159818 0.000023407 26 25 -1733.630269592 -0.000000002 0.003170335 0.000028409 27 26 -1733.630269596 -0.000000004 0.007905227 0.000035150 28 27 -1733.630269610 -0.000000014 0.006608725 0.000022194 29 28 -1733.630269608 0.000000002 0.023442145 0.000010504 30 29 -1733.630269636 -0.000000028 0.004746397 0.000020001 31 30 -1733.630269638 -0.000000003 0.016338160 0.000004467 32 31 -1733.630269647 -0.000000009 0.009324427 0.000015470 33 32 -1733.630269650 -0.000000002 0.003020157 0.000009948 34 33 -1733.630269650 -0.000000001 0.001207883 0.000004014 35 34 -1733.630269650 0.000000000 0.003243066 0.000003381 36 35 -1733.630269650 0.000000000 0.003519358 0.000004181 37 36 -1733.630269650 0.000000000 0.000869143 0.000004450 38 37 -1733.630269649 0.000000000 0.001625591 0.000002551 39 38 -1733.630269649 0.000000000 0.001421786 0.000002108 40 39 -1733.630269650 0.000000000 0.002625831 0.000002602 41 40 -1733.630269650 0.000000000 0.001885870 0.000003548 42 41 -1733.630269650 0.000000000 0.000544761 0.000001645 43 42 -1733.630269650 0.000000000 0.000548858 0.000001381 44 43 -1733.630269650 0.000000000 0.000279916 0.000001772 45 44 -1733.630269650 0.000000000 0.003463926 0.000002140 46 45 -1733.630269650 0.000000000 0.002079580 0.000001622 47 46 -1733.630269650 0.000000000 0.001112181 0.000001526 48 47 -1733.630269650 0.000000000 0.000401425 0.000002163 49 48 -1733.630269650 0.000000000 0.002028897 0.000001842 50 49 -1733.630269650 0.000000000 0.001615245 0.000001969 51 50 -1733.630269650 0.000000000 0.001497610 0.000001848 52 51 -1733.630269650 0.000000000 0.000394421 0.000000860 53 52 -1733.630269650 0.000000000 0.000227510 0.000000744 54 53 -1733.630269650 0.000000000 0.000707519 0.000000706 55 54 -1733.630269650 0.000000000 0.000150100 0.000000684 56 55 -1733.630269650 0.000000000 0.000874536 0.000000773 57 56 -1733.630269650 0.000000000 0.000328908 0.000000908 58 57 -1733.630269650 0.000000000 0.001432931 0.000001112 59 58 -1733.630269650 0.000000000 0.000200675 0.000000786 60 59 -1733.630269650 0.000000000 0.000433284 0.000000715 61 60 -1733.630269650 0.000000000 0.000276713 0.000000696 62 61 -1733.630269650 0.000000000 0.000403983 0.000000714 63 62 -1733.630269650 0.000000000 0.000467594 0.000000729 64 63 -1733.630269650 0.000000000 0.000745870 0.000000722 65 64 -1733.630269650 0.000000000 0.000579960 0.000000868 66 65 -1733.630269650 0.000000000 0.000358879 0.000000414 67 66 -1733.630269650 0.000000000 0.000086932 0.000000328 68 67 -1733.630269650 0.000000000 0.000206959 0.000000287 69 68 -1733.630269650 0.000000000 0.000126033 0.000000281 70 69 -1733.630269650 0.000000000 0.000040489 0.000000330 71 70 -1733.630269650 0.000000000 0.000021488 0.000000316 72 71 -1733.630269650 0.000000000 0.000153855 0.000000325 73 72 -1733.630269650 0.000000000 0.000185141 0.000000346 74 73 -1733.630269650 0.000000000 0.000187512 0.000000340 75 74 -1733.630269650 0.000000000 0.000198125 0.000000321 76 75 -1733.630269650 0.000000000 0.000201181 0.000000285 77 76 -1733.630269650 0.000000000 0.000143010 0.000000225 78 77 -1733.630269650 0.000000000 0.000092813 0.000000234 79 78 -1733.630269650 0.000000000 0.000127880 0.000000242 80 79 -1733.630269650 0.000000000 0.000136824 0.000000253 81 80 -1733.630269650 0.000000000 0.000047485 0.000000314 82 81 -1733.630269650 0.000000000 0.000598643 0.000000277 83 82 -1733.630269650 0.000000000 0.000457762 0.000000330 84 83 -1733.630269650 0.000000000 0.000228766 0.000000295 85 84 -1733.630269650 0.000000000 0.000181937 0.000000146 86 85 -1733.630269650 0.000000000 0.000110931 0.000000144 87 86 -1733.630269650 0.000000000 0.000075238 0.000000138 88 87 -1733.630269650 0.000000000 0.000091916 0.000000164 89 88 -1733.630269650 0.000000000 0.000056717 0.000000156 90 89 -1733.630269650 0.000000000 0.000020445 0.000000130 91 90 -1733.630269650 0.000000000 0.000019461 0.000000124 92 91 -1733.630269650 0.000000000 0.000039334 0.000000122 93 92 -1733.630269650 0.000000000 0.000009218 0.000000131 94 93 -1733.630269650 0.000000000 0.000016807 0.000000132 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 292.1 SECONDS ( 3.1 SEC/ITER) OF THE ABOVE TIME, DFT PART= 193.0 SECONDS ( 2.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 8.0 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6302696500 AFTER 94 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7300580896 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000462451 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 300.16 , TOTAL = 6387.8 SECONDS ( 106.5 MIN) WALL CLOCK TIME: STEP = 288.47 , TOTAL = 6214.2 SECONDS ( 103.6 MIN) CPU UTILIZATION: STEP = 104.05%, TOTAL = 102.79% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.34 , TOTAL = 6391.1 SECONDS ( 106.5 MIN) WALL CLOCK TIME: STEP = 3.33 , TOTAL = 6217.6 SECONDS ( 103.6 MIN) CPU UTILIZATION: STEP = 100.38%, TOTAL = 102.79% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 12.08 , TOTAL = 6403.2 SECONDS ( 106.7 MIN) WALL CLOCK TIME: STEP = 11.88 , TOTAL = 6229.4 SECONDS ( 103.8 MIN) CPU UTILIZATION: STEP = 101.70%, TOTAL = 102.79% NSERCH= 0 ENERGY= -1733.6302697 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000153 0.0000268 2 C 6.0 0.0000000 0.0001680 0.0000454 3 N 7.0 0.0000061 -0.0000911 -0.0001016 4 N 7.0 -0.0000061 -0.0000911 -0.0001016 5 H 1.0 -0.0000108 0.0000127 -0.0000135 6 H 1.0 0.0000108 0.0000127 -0.0000135 7 H 1.0 0.0000180 -0.0000003 0.0000458 8 H 1.0 -0.0000180 -0.0000003 0.0000458 9 NI 28.0 0.0000000 -0.0000260 0.0000665 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 107.9800000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.4481864 0.0000398 5 SYM.CRD. 2.2405448 0.0000097 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.2532784 -0.0000055 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. 0.1974054 -0.0000556 11 SYM.CRD. 1.0911282 -0.0000544 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. -1.7964570 -0.0000034 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.1043373 0.0000569 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. 0.0963700 -0.0000160 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. -0.0643427 0.0000828 21 SYM.CRD. -0.2817617 -0.0000822 MAXIMUM GRADIENT = 0.0000828 RMS GRADIENT = 0.0000344 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.014119 RADIUS OF STEP TAKEN= 0.01412 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001004 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00001351 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00191808 CPU TIME: STEP = 0.02 , TOTAL = 6403.2 SECONDS ( 106.7 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6229.4 SECONDS ( 103.8 MIN) CPU UTILIZATION: STEP = 1485.93%, TOTAL = 102.79% 1NSERCH= 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.1260884127 0.1879674209 C 6.0 0.0000000000 1.2964004946 -0.1486121632 N 7.0 1.1616110758 1.9985195614 -0.3815792086 H 1.0 2.0150801752 1.5410592147 -0.1165068933 H 1.0 1.1811678401 2.9978683203 -0.4929122801 NI 28.0 0.0000000000 -0.0764914390 6.1845465627 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.1260884127 0.1879674209 C 6.0 0.0000000000 1.2964004946 -0.1486121632 N 7.0 -1.1616110758 1.9985195614 -0.3815792086 N 7.0 1.1616110758 1.9985195614 -0.3815792086 H 1.0 -2.0150801752 1.5410592147 -0.1165068933 H 1.0 2.0150801752 1.5410592147 -0.1165068933 H 1.0 -1.1811678401 2.9978683203 -0.4929122801 H 1.0 1.1811678401 2.9978683203 -0.4929122801 NI 28.0 0.0000000000 -0.0764914390 6.1845465627 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.8846065 107.9800000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3012147 1.2177505 4 STRETCH 2 3 2.6024656 1.3771656 5 STRETCH 2 4 2.6024656 1.3771656 6 STRETCH 3 5 1.8972160 1.0039635 7 STRETCH 3 7 1.9005378 1.0057214 8 STRETCH 4 6 1.8972160 1.0039635 9 STRETCH 4 8 1.9005378 1.0057214 10 BEND 1 2 3 2.1373464 122.4609282 11 BEND 1 2 4 2.1373464 122.4609282 12 BEND 2 3 5 2.0264754 116.1084877 13 BEND 2 3 7 2.1432866 122.8012760 14 BEND 2 4 6 2.0264754 116.1084877 15 BEND 2 4 8 2.1432866 122.8012760 16 BEND 3 2 4 2.0074568 115.0187998 17 BEND 5 3 7 2.0549553 117.7402630 18 BEND 6 4 8 2.0549553 117.7402630 19 TORSION 1 2 3 5 0.1673585 9.5889358 20 TORSION 1 2 4 6 -0.1673585 -9.5889358 21 TORSION 3 2 1 9 -1.5964703 -91.4710120 22 TORSION 3 2 4 8 0.2498815 14.3171538 23 TORSION 4 2 1 9 1.5964703 91.4710120 24 TORSION 4 2 3 7 -0.2498815 -14.3171538 25 PLA.BEND 1 2 3 7 -0.1701625 -9.7495921 26 PLA.BEND 1 2 4 8 0.1701625 9.7495921 27 PLA.BEND 3 2 4 6 -0.1082860 -6.2043304 28 PLA.BEND 4 2 3 5 0.1082860 6.2043304 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2177505 * 2.2759003 * 2.2759003 * 2 C 1.2177505 * 0.0000000 1.3771656 * 1.3771656 * 3 N 2.2759003 * 1.3771656 * 0.0000000 2.3232222 * 4 N 2.2759003 * 1.3771656 * 2.3232222 * 0.0000000 5 H 2.4810069 * 2.0301322 * 1.0039635 * 3.2203883 6 H 2.4810069 * 2.0301322 * 3.2203883 1.0039635 * 7 H 3.1789738 2.0996887 * 1.0057214 * 2.5494521 * 8 H 3.1789738 2.0996887 * 2.5494521 * 1.0057214 * 9 NI 6.0000000 6.4802571 6.9834818 6.9834818 H H H H 1 O 2.4810069 * 2.4810069 * 3.1789738 3.1789738 2 C 2.0301322 * 2.0301322 * 2.0996887 * 2.0996887 * 3 N 1.0039635 * 3.2203883 1.0057214 * 2.5494521 * 4 N 3.2203883 1.0039635 * 2.5494521 * 1.0057214 * 5 H 0.0000000 4.0301604 1.7202859 * 3.5327008 6 H 4.0301604 0.0000000 3.5327008 1.7202859 * 7 H 1.7202859 * 3.5327008 0.0000000 2.3623357 * 8 H 3.5327008 1.7202859 * 2.3623357 * 0.0000000 9 NI 6.8103078 6.8103078 7.4454887 7.4454887 NI 1 O 6.0000000 2 C 6.4802571 3 N 6.9834818 4 N 6.9834818 5 H 6.8103078 6 H 6.8103078 7 H 7.4454887 8 H 7.4454887 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 6403.3 SECONDS ( 106.7 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 6229.5 SECONDS ( 103.8 MIN) CPU UTILIZATION: STEP = 98.66%, TOTAL = 102.79% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32401454 6483 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.70 , TOTAL = 6411.0 SECONDS ( 106.8 MIN) WALL CLOCK TIME: STEP = 7.75 , TOTAL = 6237.2 SECONDS ( 104.0 MIN) CPU UTILIZATION: STEP = 99.41%, TOTAL = 102.79% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.630258344 -1733.630258344 0.001659914 0.001188820 2 1 -1733.630266042 -0.000007698 0.000330264 0.000148505 3 2 -1733.630266173 -0.000000131 0.001543097 0.000047878 4 3 -1733.630266192 -0.000000019 0.004421306 0.000042289 5 4 -1733.630266198 -0.000000006 0.009298483 0.000019306 6 5 -1733.630266199 -0.000000001 0.009113380 0.000021661 7 6 -1733.630266199 0.000000000 0.005085203 0.000012528 8 7 -1733.630266200 0.000000000 0.004011368 0.000002886 9 8 -1733.630266200 0.000000000 0.007726201 0.000003446 10 9 -1733.630266199 0.000000000 0.006632551 0.000003404 11 10 -1733.630266199 0.000000000 0.002827750 0.000001835 12 11 -1733.630266199 0.000000000 0.000729161 0.000000891 13 12 -1733.630266199 0.000000000 0.000155137 0.000000396 14 13 -1733.630266199 0.000000000 0.000146449 0.000000439 15 14 -1733.630266199 0.000000000 0.000036380 0.000000370 16 15 -1733.630266199 0.000000000 0.000009515 0.000000391 17 16 -1733.630266199 0.000000000 0.000061690 0.000000376 18 17 -1733.630266199 0.000000000 0.000069992 0.000000307 19 18 -1733.630266199 0.000000000 0.000075919 0.000000309 20 19 -1733.630266199 0.000000000 0.000135722 0.000000334 21 20 -1733.630266199 0.000000000 0.000121494 0.000000316 22 21 -1733.630266199 0.000000000 0.000261106 0.000000318 23 22 -1733.630266199 0.000000000 0.000026370 0.000000302 24 23 -1733.630266199 0.000000000 0.000012264 0.000000302 25 24 -1733.630266199 0.000000000 0.000133195 0.000000299 26 25 -1733.630266199 0.000000000 0.000272068 0.000000312 27 26 -1733.630266199 0.000000000 0.000226862 0.000000335 28 27 -1733.630266199 0.000000000 0.000292839 0.000000288 29 28 -1733.630266199 0.000000000 0.000155951 0.000000277 30 29 -1733.630266199 0.000000000 0.000092111 0.000000272 31 30 -1733.630266199 0.000000000 0.000306170 0.000000260 32 31 -1733.630266199 0.000000000 0.000225673 0.000000295 33 32 -1733.630266199 0.000000000 0.000224276 0.000000274 34 33 -1733.630266200 0.000000000 0.000326589 0.000000274 35 34 -1733.630266199 0.000000000 0.000160619 0.000000240 36 35 -1733.630266200 0.000000000 0.000041406 0.000000297 37 36 -1733.630266200 0.000000000 0.000043109 0.000000274 38 37 -1733.630266200 0.000000000 0.000106031 0.000000278 39 38 -1733.630266200 0.000000000 0.000456223 0.000000297 40 39 -1733.630266200 0.000000000 0.000261855 0.000000632 41 40 -1733.630266200 0.000000000 0.000531177 0.000000240 42 41 -1733.630266200 0.000000000 0.000259145 0.000000458 43 42 -1733.630266200 0.000000000 0.000675931 0.000000202 44 43 -1733.630266200 0.000000000 0.000062520 0.000000600 45 44 -1733.630266200 0.000000000 0.000150117 0.000000141 46 45 -1733.630266200 0.000000000 0.000321530 0.000000188 47 46 -1733.630266200 0.000000000 0.000468002 0.000000201 48 47 -1733.630266200 0.000000000 0.000215690 0.000000099 49 48 -1733.630266200 0.000000000 0.000087528 0.000000149 50 49 -1733.630266200 0.000000000 0.000045378 0.000000150 51 50 -1733.630266200 0.000000000 0.000317689 0.000000103 52 51 -1733.630266200 0.000000000 0.000108761 0.000000341 53 52 -1733.630266200 0.000000000 0.000084548 0.000000108 54 53 -1733.630266200 0.000000000 0.000035997 0.000000085 55 54 -1733.630266200 0.000000000 0.000049859 0.000000067 56 55 -1733.630266200 0.000000000 0.000048432 0.000000082 57 56 -1733.630266200 0.000000000 0.000016901 0.000000072 58 57 -1733.630266200 0.000000000 0.000044311 0.000000072 59 58 -1733.630266200 0.000000000 0.000065994 0.000000096 60 59 -1733.630266200 0.000000000 0.000016953 0.000000075 61 60 -1733.630266200 0.000000000 0.000046143 0.000000051 62 61 -1733.630266200 0.000000000 0.000007594 0.000000066 63 62 -1733.630266200 0.000000000 0.000053406 0.000000043 64 63 -1733.630266200 0.000000000 0.000013147 0.000000052 65 64 -1733.630266200 0.000000000 0.000015917 0.000000034 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 202.6 SECONDS ( 3.1 SEC/ITER) OF THE ABOVE TIME, DFT PART= 133.9 SECONDS ( 2.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 5.9 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6302661996 AFTER 65 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7294375246 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000463606 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 208.50 , TOTAL = 6619.5 SECONDS ( 110.3 MIN) WALL CLOCK TIME: STEP = 199.81 , TOTAL = 6437.0 SECONDS ( 107.3 MIN) CPU UTILIZATION: STEP = 104.35%, TOTAL = 102.83% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.36 , TOTAL = 6622.8 SECONDS ( 110.4 MIN) WALL CLOCK TIME: STEP = 3.33 , TOTAL = 6440.4 SECONDS ( 107.3 MIN) CPU UTILIZATION: STEP = 100.94%, TOTAL = 102.83% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 12.14 , TOTAL = 6635.0 SECONDS ( 110.6 MIN) WALL CLOCK TIME: STEP = 11.87 , TOTAL = 6452.2 SECONDS ( 107.5 MIN) CPU UTILIZATION: STEP = 102.25%, TOTAL = 102.83% NSERCH= 1 ENERGY= -1733.6302662 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0001320 -0.0000503 2 C 6.0 0.0000000 0.0000538 0.0000781 3 N 7.0 -0.0001772 -0.0016085 0.0001970 4 N 7.0 0.0001772 -0.0016085 0.0001970 5 H 1.0 0.0002412 0.0002002 -0.0001073 6 H 1.0 -0.0002412 0.0002002 -0.0001073 7 H 1.0 -0.0000349 0.0013284 -0.0001368 8 H 1.0 0.0000349 0.0013284 -0.0001368 9 NI 28.0 0.0000000 -0.0000261 0.0000662 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 107.9800000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.4479873 0.0000860 5 SYM.CRD. 2.2425452 0.0000282 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.2512858 0.0002910 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. 0.1972314 -0.0001969 11 SYM.CRD. 1.0902099 0.0006653 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. -1.7974920 -0.0007715 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.1016933 -0.0012476 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. 0.0972863 -0.0003401 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. -0.0633548 0.0009860 21 SYM.CRD. -0.2756740 -0.0001154 MAXIMUM GRADIENT = 0.0012476 RMS GRADIENT = 0.0004269 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0000034504 PREDICTED ENERGY CHANGE WAS -0.0000004761 RATIO= -7.247 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.010610 RADIUS OF STEP TAKEN= 0.01061 CURRENT TRUST RADIUS= 0.15000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000653 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00001292 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00285123 CPU TIME: STEP = 0.00 , TOTAL = 6635.0 SECONDS ( 110.6 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6452.2 SECONDS ( 107.5 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.83% 1NSERCH= 2 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.1260460484 0.1878640072 C 6.0 0.0000000000 1.2963083179 -0.1487225343 N 7.0 1.1617207578 1.9985462379 -0.3817257251 H 1.0 2.0147052003 1.5407171879 -0.1140009835 H 1.0 1.1809147703 2.9970471431 -0.4890301183 NI 28.0 0.0000000000 -0.0764330767 6.1844465510 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.1260460484 0.1878640072 C 6.0 0.0000000000 1.2963083179 -0.1487225343 N 7.0 -1.1617207578 1.9985462379 -0.3817257251 N 7.0 1.1617207578 1.9985462379 -0.3817257251 H 1.0 -2.0147052003 1.5407171879 -0.1140009835 H 1.0 2.0147052003 1.5407171879 -0.1140009835 H 1.0 -1.1809147703 2.9970471431 -0.4890301183 H 1.0 1.1809147703 2.9970471431 -0.4890301183 NI 28.0 0.0000000000 -0.0764330767 6.1844465510 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.8846065 107.9800000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3011279 1.2177045 4 STRETCH 2 3 2.6027665 1.3773248 5 STRETCH 2 4 2.6027665 1.3773248 6 STRETCH 3 5 1.8980851 1.0044234 7 STRETCH 3 7 1.8981041 1.0044335 8 STRETCH 4 6 1.8980851 1.0044234 9 STRETCH 4 8 1.8981041 1.0044335 10 BEND 1 2 3 2.1373802 122.4628636 11 BEND 1 2 4 2.1373802 122.4628636 12 BEND 2 3 5 2.0250596 116.0273675 13 BEND 2 3 7 2.1424643 122.7541644 14 BEND 2 4 6 2.0250596 116.0273675 15 BEND 2 4 8 2.1424643 122.7541644 16 BEND 3 2 4 2.0073902 115.0149865 17 BEND 5 3 7 2.0548463 117.7340215 18 BEND 6 4 8 2.0548463 117.7340215 19 TORSION 1 2 3 5 0.1698790 9.7333521 20 TORSION 1 2 4 6 -0.1698790 -9.7333521 21 TORSION 3 2 1 9 -1.5964588 -91.4703541 22 TORSION 3 2 4 8 0.2544164 14.5769871 23 TORSION 4 2 1 9 1.5964588 91.4703541 24 TORSION 4 2 3 7 -0.2544164 -14.5769871 25 PLA.BEND 1 2 3 7 -0.1739817 -9.9684161 26 PLA.BEND 1 2 4 8 0.1739817 9.9684161 27 PLA.BEND 3 2 4 6 -0.1105921 -6.3364602 28 PLA.BEND 4 2 3 5 0.1105921 6.3364602 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2177045 * 2.2760238 * 2.2760238 * 2 C 1.2177045 * 0.0000000 1.3773248 * 1.3773248 * 3 N 2.2760238 * 1.3773248 * 0.0000000 2.3234415 * 4 N 2.2760238 * 1.3773248 * 2.3234415 * 0.0000000 5 H 2.4802125 * 2.0297730 * 1.0044234 * 3.2203984 6 H 2.4802125 * 2.0297730 * 3.2203984 1.0044234 * 7 H 3.1773248 2.0983044 * 1.0044335 * 2.5488153 * 8 H 3.1773248 2.0983044 * 2.5488153 * 1.0044335 * 9 NI 6.0000000 6.4802353 6.9835344 6.9835344 H H H H 1 O 2.4802125 * 2.4802125 * 3.1773248 3.1773248 2 C 2.0297730 * 2.0297730 * 2.0983044 * 2.0983044 * 3 N 1.0044234 * 3.2203984 1.0044335 * 2.5488153 * 4 N 3.2203984 1.0044234 * 2.5488153 * 1.0044335 * 5 H 0.0000000 4.0294104 1.7195204 * 3.5317886 6 H 4.0294104 0.0000000 3.5317886 1.7195204 * 7 H 1.7195204 * 3.5317886 0.0000000 2.3618295 * 8 H 3.5317886 1.7195204 * 2.3618295 * 0.0000000 9 NI 6.8076908 6.8076908 7.4415140 7.4415140 NI 1 O 6.0000000 2 C 6.4802353 3 N 6.9835344 4 N 6.9835344 5 H 6.8076908 6 H 6.8076908 7 H 7.4415140 8 H 7.4415140 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 6635.0 SECONDS ( 110.6 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 6452.3 SECONDS ( 107.5 MIN) CPU UTILIZATION: STEP = 98.52%, TOTAL = 102.83% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32404310 6484 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.91 , TOTAL = 6642.9 SECONDS ( 110.7 MIN) WALL CLOCK TIME: STEP = 8.98 , TOTAL = 6461.3 SECONDS ( 107.7 MIN) CPU UTILIZATION: STEP = 88.00%, TOTAL = 102.81% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.630264766 -1733.630264766 0.001326830 0.000944274 2 1 -1733.630269829 -0.000005063 0.000185922 0.000119701 3 2 -1733.630269918 -0.000000089 0.001082885 0.000040665 4 3 -1733.630269930 -0.000000012 0.003292304 0.000024684 5 4 -1733.630269934 -0.000000003 0.006762157 0.000015399 6 5 -1733.630269934 -0.000000001 0.007617059 0.000015479 7 6 -1733.630269934 0.000000000 0.002014902 0.000012547 8 7 -1733.630269935 0.000000000 0.001503233 0.000002341 9 8 -1733.630269935 0.000000000 0.000842302 0.000000857 10 9 -1733.630269935 0.000000000 0.001564384 0.000001374 11 10 -1733.630269935 0.000000000 0.001503393 0.000002292 12 11 -1733.630269935 0.000000000 0.000693444 0.000001819 13 12 -1733.630269935 0.000000000 0.000401262 0.000001640 14 13 -1733.630269935 0.000000000 0.000056893 0.000001880 15 14 -1733.630269935 0.000000000 0.000167913 0.000001728 16 15 -1733.630269935 0.000000000 0.000053344 0.000001025 17 16 -1733.630269935 0.000000000 0.000035589 0.000000834 18 17 -1733.630269935 0.000000000 0.000213102 0.000000727 19 18 -1733.630269935 0.000000000 0.000209322 0.000000305 20 19 -1733.630269935 0.000000000 0.000046192 0.000000220 21 20 -1733.630269935 0.000000000 0.000051935 0.000000217 22 21 -1733.630269935 0.000000000 0.000286860 0.000000236 23 22 -1733.630269935 0.000000000 0.000039137 0.000000224 24 23 -1733.630269935 0.000000000 0.000060613 0.000000216 25 24 -1733.630269935 0.000000000 0.000224009 0.000000220 26 25 -1733.630269935 0.000000000 0.000110228 0.000000234 27 26 -1733.630269935 0.000000000 0.000044771 0.000000247 28 27 -1733.630269935 0.000000000 0.000023446 0.000000228 29 28 -1733.630269935 0.000000000 0.000031124 0.000000236 30 29 -1733.630269935 0.000000000 0.000067550 0.000000237 31 30 -1733.630269935 0.000000000 0.000103441 0.000000224 32 31 -1733.630269935 0.000000000 0.000200853 0.000000242 33 32 -1733.630269935 0.000000000 0.000156141 0.000000220 34 33 -1733.630269935 0.000000000 0.000216129 0.000000207 35 34 -1733.630269935 0.000000000 0.000199433 0.000000200 36 35 -1733.630269935 0.000000000 0.000152574 0.000000216 37 36 -1733.630269935 0.000000000 0.000452866 0.000000185 38 37 -1733.630269935 0.000000000 0.000140641 0.000000351 39 38 -1733.630269935 0.000000000 0.000071322 0.000000192 40 39 -1733.630269935 0.000000000 0.000033337 0.000000203 41 40 -1733.630269935 0.000000000 0.000031769 0.000000196 42 41 -1733.630269935 0.000000000 0.000048113 0.000000203 43 42 -1733.630269935 0.000000000 0.000136411 0.000000205 44 43 -1733.630269935 0.000000000 0.000007508 0.000000203 45 44 -1733.630269935 0.000000000 0.000113966 0.000000194 46 45 -1733.630269935 0.000000000 0.000150501 0.000000199 47 46 -1733.630269935 0.000000000 0.000170439 0.000000185 48 47 -1733.630269935 0.000000000 0.000076182 0.000000175 49 48 -1733.630269935 0.000000000 0.000108659 0.000000213 50 49 -1733.630269935 0.000000000 0.000097968 0.000000187 51 50 -1733.630269935 0.000000000 0.000092360 0.000000179 52 51 -1733.630269935 0.000000000 0.000040955 0.000000179 53 52 -1733.630269935 0.000000000 0.000215181 0.000000181 54 53 -1733.630269935 0.000000000 0.000060168 0.000000173 55 54 -1733.630269935 0.000000000 0.000081352 0.000000178 56 55 -1733.630269935 0.000000000 0.000009784 0.000000163 57 56 -1733.630269935 0.000000000 0.000035576 0.000000157 58 57 -1733.630269935 0.000000000 0.000053808 0.000000167 59 58 -1733.630269935 0.000000000 0.000006096 0.000000168 60 59 -1733.630269935 0.000000000 0.000065836 0.000000154 61 60 -1733.630269935 0.000000000 0.000044731 0.000000171 62 61 -1733.630269935 0.000000000 0.000080863 0.000000134 63 62 -1733.630269935 0.000000000 0.000049831 0.000000120 64 63 -1733.630269935 0.000000000 0.000135197 0.000000107 65 64 -1733.630269935 0.000000000 0.000088422 0.000000113 66 65 -1733.630269935 0.000000000 0.000073862 0.000000104 67 66 -1733.630269935 0.000000000 0.000050188 0.000000100 68 67 -1733.630269935 0.000000000 0.000018917 0.000000124 69 68 -1733.630269935 0.000000000 0.000052647 0.000000099 70 69 -1733.630269935 0.000000000 0.000012529 0.000000104 71 70 -1733.630269935 0.000000000 0.000019922 0.000000112 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 221.4 SECONDS ( 3.1 SEC/ITER) OF THE ABOVE TIME, DFT PART= 145.5 SECONDS ( 2.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 6.2 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6302699347 AFTER 71 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7299753438 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000462904 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 227.55 , TOTAL = 6870.4 SECONDS ( 114.5 MIN) WALL CLOCK TIME: STEP = 218.00 , TOTAL = 6679.3 SECONDS ( 111.3 MIN) CPU UTILIZATION: STEP = 104.38%, TOTAL = 102.86% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.36 , TOTAL = 6873.8 SECONDS ( 114.6 MIN) WALL CLOCK TIME: STEP = 3.33 , TOTAL = 6682.6 SECONDS ( 111.4 MIN) CPU UTILIZATION: STEP = 100.88%, TOTAL = 102.86% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 11.91 , TOTAL = 6885.7 SECONDS ( 114.8 MIN) WALL CLOCK TIME: STEP = 11.88 , TOTAL = 6694.5 SECONDS ( 111.6 MIN) CPU UTILIZATION: STEP = 100.24%, TOTAL = 102.86% NSERCH= 2 ENERGY= -1733.6302699 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0001593 0.0000018 2 C 6.0 0.0000000 -0.0000347 -0.0000019 3 N 7.0 0.0000595 -0.0001775 -0.0000667 4 N 7.0 -0.0000595 -0.0001775 -0.0000667 5 H 1.0 -0.0000541 -0.0000201 0.0000199 6 H 1.0 0.0000541 -0.0000201 0.0000199 7 H 1.0 0.0000173 0.0001483 0.0000137 8 H 1.0 -0.0000173 0.0001483 0.0000137 9 NI 28.0 0.0000000 -0.0000260 0.0000664 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 107.9800000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.4481623 0.0000239 5 SYM.CRD. 2.2407591 -0.0000447 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.2528340 -0.0000325 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. 0.1982869 -0.0000063 11 SYM.CRD. 1.0909033 -0.0000335 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. -1.7966617 -0.0001744 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.1037725 -0.0001493 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. 0.0967035 0.0000169 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. -0.0644208 0.0000787 21 SYM.CRD. -0.2798961 -0.0000899 MAXIMUM GRADIENT = 0.0001744 RMS GRADIENT = 0.0000586 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000037351 PREDICTED ENERGY CHANGE WAS -0.0000036496 RATIO= 1.023 NR STEP HAS LENGTH = 0.003210 RADIUS OF STEP TAKEN= 0.00321 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000055 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000196 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00121852 CPU TIME: STEP = 0.00 , TOTAL = 6885.7 SECONDS ( 114.8 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6694.5 SECONDS ( 111.6 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.86% 1NSERCH= 3 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.1260014451 0.1878077251 C 6.0 0.0000000000 1.2962914173 -0.1488018060 N 7.0 1.1617612027 1.9985471302 -0.3814697534 H 1.0 2.0147624840 1.5405864617 -0.1150073264 H 1.0 1.1812652620 2.9968587034 -0.4891130593 NI 28.0 0.0000000000 -0.0764065890 6.1843926688 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.1260014451 0.1878077251 C 6.0 0.0000000000 1.2962914173 -0.1488018060 N 7.0 -1.1617612027 1.9985471302 -0.3814697534 N 7.0 1.1617612027 1.9985471302 -0.3814697534 H 1.0 -2.0147624840 1.5405864617 -0.1150073264 H 1.0 2.0147624840 1.5405864617 -0.1150073264 H 1.0 -1.1812652620 2.9968587034 -0.4891130593 H 1.0 1.1812652620 2.9968587034 -0.4891130593 NI 28.0 0.0000000000 -0.0764065890 6.1843926688 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.8846065 107.9800000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3011902 1.2177375 4 STRETCH 2 3 2.6027410 1.3773113 5 STRETCH 2 4 2.6027410 1.3773113 6 STRETCH 3 5 1.8975911 1.0041620 7 STRETCH 3 7 1.8978283 1.0042876 8 STRETCH 4 6 1.8975911 1.0041620 9 STRETCH 4 8 1.8978283 1.0042876 10 BEND 1 2 3 2.1373217 122.4595121 11 BEND 1 2 4 2.1373217 122.4595121 12 BEND 2 3 5 2.0254626 116.0504611 13 BEND 2 3 7 2.1428123 122.7741028 14 BEND 2 4 6 2.0254626 116.0504611 15 BEND 2 4 8 2.1428123 122.7741028 16 BEND 3 2 4 2.0075303 115.0230128 17 BEND 5 3 7 2.0547625 117.7292189 18 BEND 6 4 8 2.0547625 117.7292189 19 TORSION 1 2 3 5 0.1682697 9.6411426 20 TORSION 1 2 4 6 -0.1682697 -9.6411426 21 TORSION 3 2 1 9 -1.5961690 -91.4537496 22 TORSION 3 2 4 8 0.2535204 14.5256482 23 TORSION 4 2 1 9 1.5961690 91.4537496 24 TORSION 4 2 3 7 -0.2535204 -14.5256482 25 PLA.BEND 1 2 3 7 -0.1736853 -9.9514324 26 PLA.BEND 1 2 4 8 0.1736853 9.9514324 27 PLA.BEND 3 2 4 6 -0.1096124 -6.2803253 28 PLA.BEND 4 2 3 5 0.1096124 6.2803253 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2177375 * 2.2760038 * 2.2760038 * 2 C 1.2177375 * 0.0000000 1.3773113 * 1.3773113 * 3 N 2.2760038 * 1.3773113 * 0.0000000 2.3235224 * 4 N 2.2760038 * 1.3773113 * 2.3235224 * 0.0000000 5 H 2.4803257 * 2.0298005 * 1.0041620 * 3.2204088 6 H 2.4803257 * 2.0298005 * 3.2204088 1.0041620 * 7 H 3.1773308 2.0983633 * 1.0042876 * 2.5491148 * 8 H 3.1773308 2.0983633 * 2.5491148 * 1.0042876 * 9 NI 6.0000000 6.4802509 6.9832422 6.9832422 H H H H 1 O 2.4803257 * 2.4803257 * 3.1773308 3.1773308 2 C 2.0298005 * 2.0298005 * 2.0983633 * 2.0983633 * 3 N 1.0041620 * 3.2204088 1.0042876 * 2.5491148 * 4 N 3.2204088 1.0041620 * 2.5491148 * 1.0042876 * 5 H 0.0000000 4.0295250 1.7191281 * 3.5320359 6 H 4.0295250 0.0000000 3.5320359 1.7191281 * 7 H 1.7191281 * 3.5320359 0.0000000 2.3625305 * 8 H 3.5320359 1.7191281 * 2.3625305 * 0.0000000 9 NI 6.8085516 6.8085516 7.4415070 7.4415070 NI 1 O 6.0000000 2 C 6.4802509 3 N 6.9832422 4 N 6.9832422 5 H 6.8085516 6 H 6.8085516 7 H 7.4415070 8 H 7.4415070 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 6885.7 SECONDS ( 114.8 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 6694.5 SECONDS ( 111.6 MIN) CPU UTILIZATION: STEP = 98.89%, TOTAL = 102.86% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32403602 6484 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.56 , TOTAL = 6893.3 SECONDS ( 114.9 MIN) WALL CLOCK TIME: STEP = 8.37 , TOTAL = 6702.9 SECONDS ( 111.7 MIN) CPU UTILIZATION: STEP = 90.33%, TOTAL = 102.84% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.630269594 -1733.630269594 0.000371857 0.000351134 2 1 -1733.630269983 -0.000000389 0.000127249 0.000082204 3 2 -1733.630270011 -0.000000028 0.000650335 0.000021171 4 3 -1733.630270012 -0.000000002 0.000703800 0.000019461 5 4 -1733.630270014 -0.000000001 0.001625555 0.000002309 6 5 -1733.630270014 0.000000000 0.002128251 0.000001625 7 6 -1733.630270014 0.000000000 0.002210715 0.000003663 8 7 -1733.630270014 0.000000000 0.001110779 0.000001841 9 8 -1733.630270014 0.000000000 0.004387337 0.000001532 10 9 -1733.630270014 0.000000000 0.002433453 0.000001175 11 10 -1733.630270014 0.000000000 0.000816812 0.000000692 12 11 -1733.630270014 0.000000000 0.000221922 0.000000409 13 12 -1733.630270014 0.000000000 0.000349912 0.000000501 14 13 -1733.630270014 0.000000000 0.000275045 0.000000229 15 14 -1733.630270014 0.000000000 0.000180660 0.000000069 16 15 -1733.630270014 0.000000000 0.000082633 0.000000042 17 16 -1733.630270014 0.000000000 0.000014697 0.000000046 18 17 -1733.630270014 0.000000000 0.000038353 0.000000051 19 18 -1733.630270014 0.000000000 0.000006215 0.000000042 20 19 -1733.630270014 0.000000000 0.000006818 0.000000028 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 62.0 SECONDS ( 3.1 SEC/ITER) OF THE ABOVE TIME, DFT PART= 41.1 SECONDS ( 2.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 1.8 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6302700136 AFTER 20 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7302216300 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000462040 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 63.78 , TOTAL = 6957.1 SECONDS ( 116.0 MIN) WALL CLOCK TIME: STEP = 62.09 , TOTAL = 6765.0 SECONDS ( 112.7 MIN) CPU UTILIZATION: STEP = 102.72%, TOTAL = 102.84% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.33 , TOTAL = 6960.4 SECONDS ( 116.0 MIN) WALL CLOCK TIME: STEP = 3.33 , TOTAL = 6768.3 SECONDS ( 112.8 MIN) CPU UTILIZATION: STEP = 100.01%, TOTAL = 102.84% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 11.91 , TOTAL = 6972.3 SECONDS ( 116.2 MIN) WALL CLOCK TIME: STEP = 11.88 , TOTAL = 6780.2 SECONDS ( 113.0 MIN) CPU UTILIZATION: STEP = 100.23%, TOTAL = 102.83% NSERCH= 3 ENERGY= -1733.6302700 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0001352 0.0000486 2 C 6.0 0.0000000 -0.0000010 -0.0000780 3 N 7.0 -0.0001334 -0.0001872 -0.0000006 4 N 7.0 0.0001334 -0.0001872 -0.0000006 5 H 1.0 0.0001195 0.0001098 -0.0000580 6 H 1.0 -0.0001195 0.0001098 -0.0000580 7 H 1.0 -0.0000101 0.0000233 0.0000401 8 H 1.0 0.0000101 0.0000233 0.0000401 9 NI 28.0 0.0000000 -0.0000260 0.0000664 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 107.9800000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.4482537 -0.0000061 5 SYM.CRD. 2.2409654 -0.0000424 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.2529546 -0.0000224 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. 0.1972872 -0.0000780 11 SYM.CRD. 1.0908352 0.0000003 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. -1.7963484 0.0001533 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.1036512 -0.0001066 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. 0.0969287 -0.0001491 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. -0.0644423 0.0001067 21 SYM.CRD. -0.2786110 -0.0000218 MAXIMUM GRADIENT = 0.0001533 RMS GRADIENT = 0.0000607 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000000788 PREDICTED ENERGY CHANGE WAS -0.0000001406 RATIO= 0.561 GDIIS STEP HAS LENGTH = 0.003097 RADIUS OF STEP TAKEN= 0.00310 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000042 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000220 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00123212 CPU TIME: STEP = 0.00 , TOTAL = 6972.3 SECONDS ( 116.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6780.2 SECONDS ( 113.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.83% 1NSERCH= 4 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.1258927295 0.1877624818 C 6.0 0.0000000000 1.2962231760 -0.1488850439 N 7.0 1.1617519774 1.9986156284 -0.3812773188 H 1.0 2.0147564686 1.5405012586 -0.1147240046 H 1.0 1.1813428436 2.9968013990 -0.4900360993 NI 28.0 0.0000000000 -0.0763905942 6.1843516337 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.1258927295 0.1877624818 C 6.0 0.0000000000 1.2962231760 -0.1488850439 N 7.0 -1.1617519774 1.9986156284 -0.3812773188 N 7.0 1.1617519774 1.9986156284 -0.3812773188 H 1.0 -2.0147564686 1.5405012586 -0.1147240046 H 1.0 2.0147564686 1.5405012586 -0.1147240046 H 1.0 -1.1813428436 2.9968013990 -0.4900360993 H 1.0 1.1813428436 2.9968013990 -0.4900360993 NI 28.0 0.0000000000 -0.0763905942 6.1843516337 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.8846065 107.9800000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3012835 1.2177869 4 STRETCH 2 3 2.6027702 1.3773268 5 STRETCH 2 4 2.6027702 1.3773268 6 STRETCH 3 5 1.8977743 1.0042590 7 STRETCH 3 7 1.8978223 1.0042844 8 STRETCH 4 6 1.8977743 1.0042590 9 STRETCH 4 8 1.8978223 1.0042844 10 BEND 1 2 3 2.1373626 122.4618564 11 BEND 1 2 4 2.1373626 122.4618564 12 BEND 2 3 5 2.0253115 116.0418015 13 BEND 2 3 7 2.1431325 122.7924488 14 BEND 2 4 6 2.0253115 116.0418015 15 BEND 2 4 8 2.1431325 122.7924488 16 BEND 3 2 4 2.0074702 115.0195714 17 BEND 5 3 7 2.0550818 117.7475115 18 BEND 6 4 8 2.0550818 117.7475115 19 TORSION 1 2 3 5 0.1680181 9.6267291 20 TORSION 1 2 4 6 -0.1680181 -9.6267291 21 TORSION 3 2 1 9 -1.5958956 -91.4380828 22 TORSION 3 2 4 8 0.2517363 14.4234250 23 TORSION 4 2 1 9 1.5958956 91.4380828 24 TORSION 4 2 3 7 -0.2517363 -14.4234250 25 PLA.BEND 1 2 3 7 -0.1726137 -9.8900381 26 PLA.BEND 1 2 4 8 0.1726137 9.8900381 27 PLA.BEND 3 2 4 6 -0.1098508 -6.2939893 28 PLA.BEND 4 2 3 5 0.1098508 6.2939893 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2177869 * 2.2760855 * 2.2760855 * 2 C 1.2177869 * 0.0000000 1.3773268 * 1.3773268 * 3 N 2.2760855 * 1.3773268 * 0.0000000 2.3235040 * 4 N 2.2760855 * 1.3773268 * 2.3235040 * 0.0000000 5 H 2.4802941 * 2.0297986 * 1.0042590 * 3.2204232 6 H 2.4802941 * 2.0297986 * 3.2204232 1.0042590 * 7 H 3.1775932 2.0985522 * 1.0042844 * 2.5491757 * 8 H 3.1775932 2.0985522 * 2.5491757 * 1.0042844 * 9 NI 6.0000000 6.4802743 6.9830367 6.9830367 H H H H 1 O 2.4802941 * 2.4802941 * 3.1775932 3.1775932 2 C 2.0297986 * 2.0297986 * 2.0985522 * 2.0985522 * 3 N 1.0042590 * 3.2204232 1.0042844 * 2.5491757 * 4 N 3.2204232 1.0042590 * 2.5491757 * 1.0042844 * 5 H 0.0000000 4.0295129 1.7193742 * 3.5322401 6 H 4.0295129 0.0000000 3.5322401 1.7193742 * 7 H 1.7193742 * 3.5322401 0.0000000 2.3626857 * 8 H 3.5322401 1.7193742 * 2.3626857 * 0.0000000 9 NI 6.8082257 6.8082257 7.4422800 7.4422800 NI 1 O 6.0000000 2 C 6.4802743 3 N 6.9830367 4 N 6.9830367 5 H 6.8082257 6 H 6.8082257 7 H 7.4422800 8 H 7.4422800 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 6972.3 SECONDS ( 116.2 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 6780.2 SECONDS ( 113.0 MIN) CPU UTILIZATION: STEP = 98.28%, TOTAL = 102.83% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32402970 6484 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.58 , TOTAL = 6979.9 SECONDS ( 116.3 MIN) WALL CLOCK TIME: STEP = 8.04 , TOTAL = 6788.2 SECONDS ( 113.1 MIN) CPU UTILIZATION: STEP = 94.26%, TOTAL = 102.82% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.630269943 -1733.630269943 0.000842856 0.000201072 2 1 -1733.630270237 -0.000000294 0.000271729 0.000015033 3 2 -1733.630270240 -0.000000003 0.000861696 0.000009712 4 3 -1733.630270241 -0.000000001 0.002887145 0.000006068 5 4 -1733.630270241 0.000000000 0.003720610 0.000007390 6 5 -1733.630270241 0.000000000 0.001047289 0.000006064 7 6 -1733.630270241 0.000000000 0.000486527 0.000000884 8 7 -1733.630270241 0.000000000 0.000068198 0.000000226 9 8 -1733.630270241 0.000000000 0.000034408 0.000000238 10 9 -1733.630270241 0.000000000 0.000009402 0.000000109 11 10 -1733.630270241 0.000000000 0.000041743 0.000000094 12 11 -1733.630270241 0.000000000 0.000120985 0.000000135 13 12 -1733.630270241 0.000000000 0.000131957 0.000000041 14 13 -1733.630270241 0.000000000 0.000059265 0.000000051 15 14 -1733.630270241 0.000000000 0.000082707 0.000000037 16 15 -1733.630270241 0.000000000 0.000056279 0.000000018 17 16 -1733.630270241 0.000000000 0.000021258 0.000000015 18 17 -1733.630270241 0.000000000 0.000009090 0.000000016 19 18 -1733.630270241 0.000000000 0.000003862 0.000000017 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 59.1 SECONDS ( 3.1 SEC/ITER) OF THE ABOVE TIME, DFT PART= 39.0 SECONDS ( 2.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 1.6 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6302702409 AFTER 19 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7300950652 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000462453 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 60.77 , TOTAL = 7040.7 SECONDS ( 117.3 MIN) WALL CLOCK TIME: STEP = 58.60 , TOTAL = 6846.8 SECONDS ( 114.1 MIN) CPU UTILIZATION: STEP = 103.69%, TOTAL = 102.83% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.27 , TOTAL = 7044.0 SECONDS ( 117.4 MIN) WALL CLOCK TIME: STEP = 3.33 , TOTAL = 6850.2 SECONDS ( 114.2 MIN) CPU UTILIZATION: STEP = 98.04%, TOTAL = 102.83% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 11.92 , TOTAL = 7055.9 SECONDS ( 117.6 MIN) WALL CLOCK TIME: STEP = 11.88 , TOTAL = 6862.1 SECONDS ( 114.4 MIN) CPU UTILIZATION: STEP = 100.33%, TOTAL = 102.82% NSERCH= 4 ENERGY= -1733.6302702 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000532 0.0000718 2 C 6.0 0.0000000 -0.0000358 -0.0001115 3 N 7.0 -0.0000727 -0.0000754 -0.0000210 4 N 7.0 0.0000727 -0.0000754 -0.0000210 5 H 1.0 0.0000570 0.0000473 -0.0000164 6 H 1.0 -0.0000570 0.0000473 -0.0000164 7 H 1.0 -0.0000115 0.0000324 0.0000240 8 H 1.0 0.0000115 0.0000324 0.0000240 9 NI 28.0 0.0000000 -0.0000260 0.0000663 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 107.9800000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.4482966 -0.0000076 5 SYM.CRD. 2.2411831 0.0000032 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.2524602 -0.0000124 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. 0.1978774 -0.0000196 11 SYM.CRD. 1.0906598 0.0000701 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. -1.7965328 0.0000521 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.1034540 -0.0000384 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. 0.0971970 -0.0000745 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. -0.0646691 0.0000445 21 SYM.CRD. -0.2772632 -0.0000164 MAXIMUM GRADIENT = 0.0000745 RMS GRADIENT = 0.0000289 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** Method Proper, Urea, Nickel, Symmetry, RSURFACE COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.1258927295 0.1877624818 C 6.0 0.0000000000 1.2962231760 -0.1488850439 N 7.0 1.1617519774 1.9986156284 -0.3812773188 H 1.0 2.0147564686 1.5405012586 -0.1147240046 H 1.0 1.1813428436 2.9968013990 -0.4900360993 NI 28.0 0.0000000000 -0.0763905942 6.1843516337 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.1258927295 0.1877624818 C 6.0 0.0000000000 1.2962231760 -0.1488850439 N 7.0 -1.1617519774 1.9986156284 -0.3812773188 N 7.0 1.1617519774 1.9986156284 -0.3812773188 H 1.0 -2.0147564686 1.5405012586 -0.1147240046 H 1.0 2.0147564686 1.5405012586 -0.1147240046 H 1.0 -1.1813428436 2.9968013990 -0.4900360993 H 1.0 1.1813428436 2.9968013990 -0.4900360993 NI 28.0 0.0000000000 -0.0763905942 6.1843516337 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 1.8846065 107.9800000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3012835 1.2177869 4 STRETCH 2 3 2.6027702 1.3773268 5 STRETCH 2 4 2.6027702 1.3773268 6 STRETCH 3 5 1.8977743 1.0042590 7 STRETCH 3 7 1.8978223 1.0042844 8 STRETCH 4 6 1.8977743 1.0042590 9 STRETCH 4 8 1.8978223 1.0042844 10 BEND 1 2 3 2.1373626 122.4618564 11 BEND 1 2 4 2.1373626 122.4618564 12 BEND 2 3 5 2.0253115 116.0418015 13 BEND 2 3 7 2.1431325 122.7924488 14 BEND 2 4 6 2.0253115 116.0418015 15 BEND 2 4 8 2.1431325 122.7924488 16 BEND 3 2 4 2.0074702 115.0195714 17 BEND 5 3 7 2.0550818 117.7475115 18 BEND 6 4 8 2.0550818 117.7475115 19 TORSION 1 2 3 5 0.1680181 9.6267291 20 TORSION 1 2 4 6 -0.1680181 -9.6267291 21 TORSION 3 2 1 9 -1.5958956 -91.4380828 22 TORSION 3 2 4 8 0.2517363 14.4234250 23 TORSION 4 2 1 9 1.5958956 91.4380828 24 TORSION 4 2 3 7 -0.2517363 -14.4234250 25 PLA.BEND 1 2 3 7 -0.1726137 -9.8900381 26 PLA.BEND 1 2 4 8 0.1726137 9.8900381 27 PLA.BEND 3 2 4 6 -0.1098508 -6.2939893 28 PLA.BEND 4 2 3 5 0.1098508 6.2939893 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2177869 * 2.2760855 * 2.2760855 * 2 C 1.2177869 * 0.0000000 1.3773268 * 1.3773268 * 3 N 2.2760855 * 1.3773268 * 0.0000000 2.3235040 * 4 N 2.2760855 * 1.3773268 * 2.3235040 * 0.0000000 5 H 2.4802941 * 2.0297986 * 1.0042590 * 3.2204232 6 H 2.4802941 * 2.0297986 * 3.2204232 1.0042590 * 7 H 3.1775932 2.0985522 * 1.0042844 * 2.5491757 * 8 H 3.1775932 2.0985522 * 2.5491757 * 1.0042844 * 9 NI 6.0000000 6.4802743 6.9830367 6.9830367 H H H H 1 O 2.4802941 * 2.4802941 * 3.1775932 3.1775932 2 C 2.0297986 * 2.0297986 * 2.0985522 * 2.0985522 * 3 N 1.0042590 * 3.2204232 1.0042844 * 2.5491757 * 4 N 3.2204232 1.0042590 * 2.5491757 * 1.0042844 * 5 H 0.0000000 4.0295129 1.7193742 * 3.5322401 6 H 4.0295129 0.0000000 3.5322401 1.7193742 * 7 H 1.7193742 * 3.5322401 0.0000000 2.3626857 * 8 H 3.5322401 1.7193742 * 2.3626857 * 0.0000000 9 NI 6.8082257 6.8082257 7.4422800 7.4422800 NI 1 O 6.0000000 2 C 6.4802743 3 N 6.9830367 4 N 6.9830367 5 H 6.8082257 6 H 6.8082257 7 H 7.4422800 8 H 7.4422800 9 NI 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 195.3092357957 ELECTRONIC ENERGY = -1928.9395060367 TOTAL ENERGY = -1733.6302702409 SPIN SZ = 0.000 S-SQUARED = 0.000 ------------------ MOLECULAR ORBITALS ------------------ **** ALPHA SET **** WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! 1 2 3 4 5 -299.7232 -35.6481 -31.0933 -31.0675 -31.0655 A' A' A' A' A'' 1 O 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 1 S 0.000000 0.000001 -0.000001 0.000001 0.000000 3 O 1 S -0.000001 -0.000037 0.000033 -0.000034 0.000000 4 O 1 S 0.000002 0.000079 -0.000071 0.000073 0.000000 5 O 1 S -0.000001 -0.000021 0.000019 -0.000020 0.000000 6 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 1 X 0.000000 0.000000 0.000000 0.000000 -0.000001 10 O 1 Y 0.000000 -0.000001 0.000002 -0.000003 0.000000 11 O 1 Z 0.000000 -0.000002 -0.000004 0.000002 0.000000 12 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000002 13 O 1 Y 0.000000 -0.000001 -0.000001 0.000001 0.000000 14 O 1 Z 0.000000 0.000001 0.000005 -0.000002 0.000000 15 O 1 XX -0.000001 -0.000018 0.000016 -0.000017 0.000000 16 O 1 YY -0.000001 -0.000018 0.000017 -0.000017 0.000000 17 O 1 ZZ -0.000001 -0.000018 0.000017 -0.000017 0.000000 18 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 O XXX 0.000000 0.000000 0.000000 0.000000 0.000000 22 O YYY 0.000000 0.000000 -0.000001 0.000001 0.000000 23 O ZZZ 0.000000 0.000001 0.000001 0.000000 0.000000 24 O XXY 0.000000 0.000000 0.000000 0.000000 0.000000 25 O XXZ 0.000000 0.000000 0.000000 0.000000 0.000000 26 O YYX 0.000000 0.000000 0.000000 0.000000 0.000000 27 O YYZ 0.000000 0.000000 0.000001 0.000000 0.000000 28 O ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 29 O ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 2 S 0.000000 0.000001 0.000006 -0.000007 0.000000 34 C 2 S 0.000000 -0.000002 -0.000014 0.000017 0.000000 35 C 2 S 0.000000 0.000004 0.000010 -0.000010 0.000000 36 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.000002 40 C 2 Y 0.000000 -0.000003 0.000002 -0.000003 0.000000 41 C 2 Z 0.000000 -0.000005 0.000007 -0.000005 0.000000 42 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.000009 43 C 2 Y 0.000000 -0.000009 0.000012 -0.000014 0.000000 44 C 2 Z 0.000000 0.000010 -0.000018 0.000013 0.000000 45 C 2 XX 0.000000 0.000001 0.000003 -0.000003 0.000000 46 C 2 YY 0.000000 0.000000 0.000003 -0.000004 0.000000 47 C 2 ZZ 0.000000 0.000001 0.000003 -0.000003 0.000000 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 51 C XXX 0.000000 0.000000 0.000000 0.000000 0.000000 52 C YYY 0.000000 0.000001 0.000000 0.000000 0.000000 53 C ZZZ 0.000000 0.000002 -0.000003 0.000002 0.000000 54 C XXY 0.000000 0.000000 0.000000 0.000000 0.000000 55 C XXZ 0.000000 0.000001 -0.000001 0.000001 0.000000 56 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 57 C YYZ 0.000000 0.000001 -0.000001 0.000001 0.000000 58 C ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 59 C ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 60 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 62 N 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 63 N 3 S 0.000000 0.000000 -0.000009 0.000011 -0.000009 64 N 3 S 0.000000 -0.000001 0.000021 -0.000025 0.000020 65 N 3 S 0.000000 0.000003 -0.000010 0.000012 -0.000008 66 N 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 67 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 68 N 3 Z 0.000000 0.000000 0.000001 0.000000 0.000000 69 N 3 X 0.000000 -0.000001 0.000002 -0.000001 0.000000 70 N 3 Y 0.000000 0.000000 0.000000 0.000000 -0.000001 71 N 3 Z 0.000000 0.000003 -0.000006 0.000004 0.000000 72 N 3 X 0.000000 0.000003 -0.000005 0.000005 -0.000001 73 N 3 Y 0.000000 0.000003 -0.000003 0.000004 0.000004 74 N 3 Z 0.000000 -0.000005 0.000008 -0.000005 -0.000001 75 N 3 XX 0.000000 0.000000 -0.000005 0.000006 -0.000005 76 N 3 YY 0.000000 0.000000 -0.000005 0.000006 -0.000005 77 N 3 ZZ 0.000000 0.000000 -0.000005 0.000006 -0.000005 78 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 79 N 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 81 N XXX 0.000000 0.000000 0.000000 0.000000 0.000000 82 N YYY 0.000000 0.000000 0.000000 0.000000 0.000000 83 N ZZZ 0.000000 -0.000001 0.000002 -0.000001 0.000000 84 N XXY 0.000000 0.000000 0.000000 0.000000 0.000000 85 N XXZ 0.000000 0.000000 0.000001 0.000000 0.000000 86 N YYX 0.000000 0.000000 0.000000 0.000000 0.000000 87 N YYZ 0.000000 0.000000 0.000001 -0.000001 0.000000 88 N ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 89 N ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 90 N XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 91 N 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 92 N 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 93 N 4 S 0.000000 0.000000 -0.000009 0.000011 0.000009 94 N 4 S 0.000000 -0.000001 0.000021 -0.000025 -0.000020 95 N 4 S 0.000000 0.000003 -0.000010 0.000012 0.000008 96 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 97 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000 98 N 4 Z 0.000000 0.000000 0.000001 0.000000 0.000000 99 N 4 X 0.000000 0.000001 -0.000002 0.000001 0.000000 100 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000001 101 N 4 Z 0.000000 0.000003 -0.000006 0.000004 0.000000 102 N 4 X 0.000000 -0.000003 0.000005 -0.000005 -0.000001 103 N 4 Y 0.000000 0.000003 -0.000003 0.000004 -0.000004 104 N 4 Z 0.000000 -0.000005 0.000008 -0.000005 0.000001 105 N 4 XX 0.000000 0.000000 -0.000005 0.000006 0.000005 106 N 4 YY 0.000000 0.000000 -0.000005 0.000006 0.000005 107 N 4 ZZ 0.000000 0.000000 -0.000005 0.000006 0.000005 108 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000 109 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 110 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 111 N XXX 0.000000 0.000000 0.000000 0.000000 0.000000 112 N YYY 0.000000 0.000000 0.000000 0.000000 0.000000 113 N ZZZ 0.000000 -0.000001 0.000002 -0.000001 0.000000 114 N XXY 0.000000 0.000000 0.000000 0.000000 0.000000 115 N XXZ 0.000000 0.000000 0.000001 0.000000 0.000000 116 N YYX 0.000000 0.000000 0.000000 0.000000 0.000000 117 N YYZ 0.000000 0.000000 0.000001 -0.000001 0.000000 118 N ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 119 N ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 120 N XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 121 H 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 122 H 5 S 0.000000 0.000001 0.000000 0.000001 0.000001 123 H 5 S 0.000000 0.000002 -0.000002 0.000002 -0.000001 124 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 125 H 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000 126 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 127 H 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 128 H 6 S 0.000000 0.000001 0.000000 0.000001 -0.000001 129 H 6 S 0.000000 0.000002 -0.000002 0.000002 0.000001 130 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 131 H 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000 132 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 133 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 134 H 7 S 0.000000 -0.000002 0.000003 -0.000003 0.000000 135 H 7 S 0.000000 0.000000 -0.000001 0.000001 -0.000003 136 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000 137 H 7 Y 0.000000 0.000000 0.000000 0.000000 0.000000 138 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000 139 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 140 H 8 S 0.000000 -0.000002 0.000003 -0.000003 0.000000 141 H 8 S 0.000000 0.000000 -0.000001 0.000001 0.000003 142 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000 143 H 8 Y 0.000000 0.000000 0.000000 0.000000 0.000000 144 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000 145 NI 9 S 0.199248 -0.064201 0.000000 0.000001 0.000000 146 NI 9 S 0.325594 -0.128947 -0.000001 0.000002 0.000000 147 NI 9 S 0.404093 -0.219486 -0.000001 0.000004 0.000000 148 NI 9 S 0.194056 -0.113039 -0.000001 0.000002 0.000000 149 NI 9 S 0.013089 0.530251 0.000003 -0.000011 0.000000 150 NI 9 S -0.002349 0.585425 0.000003 -0.000009 0.000000 151 NI 9 S 0.001426 0.078054 0.000001 -0.000002 0.000000 152 NI 9 S 0.000298 -0.004314 0.000007 -0.000005 0.000000 153 NI 9 S -0.000107 -0.005733 -0.000026 0.000020 0.000000 154 NI 9 S -0.000367 -0.013958 0.000032 -0.000024 0.000000 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.380068 156 NI 9 Y 0.000000 0.000003 0.286867 0.249133 0.000000 157 NI 9 Z 0.000000 0.000006 -0.249004 0.287015 0.000000 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.431216 159 NI 9 Y 0.000000 0.000003 0.325521 0.282663 0.000000 160 NI 9 Z 0.000000 0.000007 -0.282557 0.325645 0.000000 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.296388 162 NI 9 Y 0.000000 0.000003 0.224127 0.194290 0.000000 163 NI 9 Z 0.000000 0.000007 -0.194545 0.223833 0.000000 164 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.051905 165 NI 9 Y 0.000000 0.000000 0.039211 0.034033 0.000000 166 NI 9 Z 0.000000 0.000001 -0.034035 0.039209 0.000000 167 NI 9 X 0.000000 0.000000 0.000000 0.000000 -0.003482 168 NI 9 Y 0.000000 0.000000 -0.002666 -0.002285 0.000000 169 NI 9 Z 0.000000 0.000000 0.002315 -0.002633 0.000000 170 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.001811 171 NI 9 Y 0.000000 0.000000 0.001376 0.001187 0.000000 172 NI 9 Z 0.000000 0.000000 -0.001195 0.001368 0.000000 173 NI 9 X 0.000000 0.000000 0.000000 0.000000 -0.000774 174 NI 9 Y 0.000000 0.000000 -0.000575 -0.000509 0.000000 175 NI 9 Z 0.000000 -0.000001 0.000500 -0.000586 0.000000 176 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000249 177 NI 9 Y 0.000000 0.000000 0.000191 0.000163 0.000000 178 NI 9 Z 0.000000 0.000000 -0.000166 0.000188 0.000000 179 NI 9 XX -0.000491 -0.009559 0.000000 0.000000 0.000000 180 NI 9 YY -0.000490 -0.009040 0.000001 0.000001 0.000000 181 NI 9 ZZ -0.000490 -0.009155 -0.000002 0.000002 0.000000 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000001 183 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000002 184 NI 9 YZ -0.000001 -0.000464 0.000001 0.000001 0.000000 185 NI 9 XX 0.000115 0.006074 0.000002 -0.000001 0.000000 186 NI 9 YY 0.000114 0.005859 0.000001 -0.000001 0.000000 187 NI 9 ZZ 0.000114 0.005907 0.000002 -0.000002 0.000000 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 -0.000001 190 NI 9 YZ 0.000001 0.000193 0.000000 0.000000 0.000000 191 NI 9 XX 0.000108 0.004068 -0.000008 0.000006 0.000000 192 NI 9 YY 0.000108 0.004139 -0.000008 0.000006 0.000000 193 NI 9 ZZ 0.000108 0.004123 -0.000008 0.000006 0.000000 194 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 196 NI 9 YZ 0.000000 -0.000064 0.000000 0.000000 0.000000 6 7 8 9 10 -19.0825 -14.3399 -14.3399 -10.3030 -3.8979 A' A'' A' A' A' 1 O 1 S 0.549031 0.000000 -0.000003 -0.000108 0.000000 2 O 1 S 0.473077 0.000000 0.000029 -0.000105 -0.000001 3 O 1 S 0.048392 0.000000 -0.001297 0.000309 0.000049 4 O 1 S 0.026916 0.000000 0.002584 -0.000238 -0.000107 5 O 1 S 0.001308 0.000000 -0.000363 -0.000662 0.000032 6 O 1 X 0.000000 0.000010 0.000000 0.000000 0.000000 7 O 1 Y 0.001368 0.000000 -0.000080 0.000451 0.000000 8 O 1 Z -0.000392 0.000000 0.000024 -0.000130 0.000000 9 O 1 X 0.000000 0.000010 0.000000 0.000000 0.000000 10 O 1 Y 0.000192 0.000000 0.000101 -0.000458 0.000002 11 O 1 Z -0.000056 0.000000 -0.000048 0.000142 0.000002 12 O 1 X 0.000000 -0.000231 0.000000 0.000000 0.000000 13 O 1 Y 0.000479 0.000000 -0.000106 -0.000271 0.000002 14 O 1 Z -0.000139 0.000000 0.000032 0.000060 0.000000 15 O 1 XX -0.011009 0.000000 -0.000607 0.000042 0.000024 16 O 1 YY -0.012133 0.000000 -0.000829 0.000698 0.000025 17 O 1 ZZ -0.011128 0.000000 -0.000710 0.000178 0.000025 18 O 1 XY 0.000000 -0.000039 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000012 0.000000 0.000000 0.000000 20 O 1 YZ 0.000365 0.000000 0.000038 -0.000189 0.000000 21 O XXX 0.000000 -0.000019 0.000000 0.000000 0.000000 22 O YYY -0.001869 0.000000 -0.000185 0.000493 0.000000 23 O ZZZ 0.000407 0.000000 0.000050 -0.000159 -0.000001 24 O XXY -0.000589 0.000000 0.000038 0.000155 0.000000 25 O XXZ 0.000169 0.000000 -0.000008 -0.000047 0.000000 26 O YYX 0.000000 -0.000037 0.000000 0.000000 0.000000 27 O YYZ 0.000368 0.000000 0.000030 -0.000050 0.000000 28 O ZZX 0.000000 -0.000043 0.000000 0.000000 0.000000 29 O ZZY -0.000670 0.000000 -0.000074 0.000239 0.000000 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S -0.000001 0.000000 -0.000022 0.575766 0.000000 32 C 2 S 0.000033 0.000000 0.000177 0.446895 0.000000 33 C 2 S -0.000054 0.000000 -0.000180 0.040489 -0.000003 34 C 2 S -0.000213 0.000000 -0.000488 0.051119 0.000007 35 C 2 S -0.001021 0.000000 -0.000195 -0.004986 -0.000010 36 C 2 X 0.000000 -0.000161 0.000000 0.000000 0.000000 37 C 2 Y -0.000353 0.000000 0.000073 0.000356 0.000000 38 C 2 Z 0.000100 0.000000 -0.000031 -0.000189 -0.000001 39 C 2 X 0.000000 0.000973 0.000000 0.000000 0.000000 40 C 2 Y 0.000767 0.000000 -0.000178 -0.000019 0.000005 41 C 2 Z -0.000215 0.000000 0.000107 -0.000010 0.000009 42 C 2 X 0.000000 0.000786 0.000000 0.000000 0.000000 43 C 2 Y 0.000265 0.000000 -0.000048 -0.000472 0.000014 44 C 2 Z -0.000066 0.000000 0.000011 0.000189 -0.000019 45 C 2 XX -0.000074 0.000000 0.001724 -0.018103 -0.000002 46 C 2 YY 0.002121 0.000000 0.000772 -0.017642 -0.000001 47 C 2 ZZ 0.000025 0.000000 0.000013 -0.017327 -0.000002 48 C 2 XY 0.000000 -0.001204 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000356 0.000000 0.000000 0.000000 50 C 2 YZ -0.000764 0.000000 -0.000289 0.000137 0.000000 51 C XXX 0.000000 -0.001199 0.000000 0.000000 0.000000 52 C YYY -0.001861 0.000000 -0.000095 0.000025 -0.000001 53 C ZZZ -0.000021 0.000000 0.000014 0.000087 -0.000003 54 C XXY 0.000270 0.000000 0.001387 -0.000870 0.000000 55 C XXZ -0.000076 0.000000 -0.000411 0.000305 -0.000001 56 C YYX 0.000000 -0.000665 0.000000 0.000000 0.000000 57 C YYZ 0.000773 0.000000 0.000005 -0.000026 -0.000001 58 C ZZX 0.000000 -0.000019 0.000000 0.000000 0.000000 59 C ZZY -0.000126 0.000000 -0.000050 -0.000062 0.000000 60 C XYZ 0.000000 0.000254 0.000000 0.000000 0.000000 61 N 3 S -0.000001 0.394357 0.394354 -0.000065 0.000000 62 N 3 S 0.000003 0.327682 0.327708 -0.000043 0.000000 63 N 3 S -0.000072 0.034089 0.033234 0.001078 0.000003 64 N 3 S 0.000086 0.023358 0.025202 -0.002487 -0.000006 65 N 3 S -0.000069 0.000218 -0.000771 0.000466 -0.000002 66 N 3 X -0.000031 -0.000039 -0.000057 0.000331 0.000000 67 N 3 Y 0.000021 0.000149 0.000193 -0.000200 0.000000 68 N 3 Z -0.000008 0.000305 0.000295 0.000063 0.000001 69 N 3 X -0.000069 0.000504 0.000264 -0.000884 0.000001 70 N 3 Y 0.000051 -0.000145 -0.000296 0.000523 0.000001 71 N 3 Z -0.000006 0.000140 0.000140 -0.000112 -0.000006 72 N 3 X 0.000009 0.000294 0.000029 0.000508 -0.000004 73 N 3 Y -0.000151 -0.000347 -0.000087 -0.000261 -0.000006 74 N 3 Z 0.000027 0.000064 0.000003 0.000000 0.000009 75 N 3 XX -0.000125 -0.009630 -0.010051 0.001234 0.000002 76 N 3 YY -0.000020 -0.009348 -0.009846 0.000759 0.000001 77 N 3 ZZ -0.000036 -0.008919 -0.009329 0.000556 0.000002 78 N 3 XY 0.000047 0.000214 0.000339 -0.000537 0.000000 79 N 3 XZ -0.000015 -0.000040 -0.000092 0.000173 0.000000 80 N 3 YZ -0.000006 0.000133 0.000162 -0.000095 0.000000 81 N XXX -0.000039 -0.000517 -0.000435 0.000645 0.000000 82 N YYY -0.000091 -0.000119 -0.000049 -0.000297 0.000000 83 N ZZZ 0.000010 -0.000201 -0.000242 0.000069 0.000002 84 N XXY 0.000076 0.000436 0.000529 -0.000409 0.000000 85 N XXZ -0.000024 -0.000276 -0.000301 0.000126 0.000001 86 N YYX 0.000014 -0.000202 -0.000258 0.000332 0.000000 87 N YYZ 0.000015 -0.000119 -0.000101 0.000041 0.000001 88 N ZZX -0.000031 -0.000149 -0.000108 0.000186 0.000000 89 N ZZY -0.000024 0.000033 0.000106 -0.000110 0.000000 90 N XYZ -0.000012 0.000013 0.000051 -0.000068 0.000000 91 N 4 S -0.000001 -0.394357 0.394354 -0.000065 0.000000 92 N 4 S 0.000003 -0.327682 0.327708 -0.000043 0.000000 93 N 4 S -0.000072 -0.034089 0.033234 0.001078 0.000003 94 N 4 S 0.000086 -0.023358 0.025202 -0.002487 -0.000006 95 N 4 S -0.000069 -0.000218 -0.000771 0.000466 -0.000002 96 N 4 X 0.000031 -0.000039 0.000057 -0.000331 0.000000 97 N 4 Y 0.000021 -0.000149 0.000193 -0.000200 0.000000 98 N 4 Z -0.000008 -0.000305 0.000295 0.000063 0.000001 99 N 4 X 0.000069 0.000504 -0.000264 0.000884 -0.000001 100 N 4 Y 0.000051 0.000145 -0.000296 0.000523 0.000001 101 N 4 Z -0.000006 -0.000140 0.000140 -0.000112 -0.000006 102 N 4 X -0.000009 0.000294 -0.000029 -0.000508 0.000004 103 N 4 Y -0.000151 0.000347 -0.000087 -0.000261 -0.000006 104 N 4 Z 0.000027 -0.000064 0.000003 0.000000 0.000009 105 N 4 XX -0.000125 0.009630 -0.010051 0.001234 0.000002 106 N 4 YY -0.000020 0.009348 -0.009846 0.000759 0.000001 107 N 4 ZZ -0.000036 0.008919 -0.009329 0.000556 0.000002 108 N 4 XY -0.000047 0.000214 -0.000339 0.000537 0.000000 109 N 4 XZ 0.000015 -0.000040 0.000092 -0.000173 0.000000 110 N 4 YZ -0.000006 -0.000133 0.000162 -0.000095 0.000000 111 N XXX 0.000039 -0.000517 0.000435 -0.000645 0.000000 112 N YYY -0.000091 0.000119 -0.000049 -0.000297 0.000000 113 N ZZZ 0.000010 0.000201 -0.000242 0.000069 0.000002 114 N XXY 0.000076 -0.000436 0.000529 -0.000409 0.000000 115 N XXZ -0.000024 0.000276 -0.000301 0.000126 0.000001 116 N YYX -0.000014 -0.000202 0.000258 -0.000332 0.000000 117 N YYZ 0.000015 0.000119 -0.000101 0.000041 0.000001 118 N ZZX 0.000031 -0.000149 0.000108 -0.000186 0.000000 119 N ZZY -0.000024 -0.000033 0.000106 -0.000110 0.000000 120 N XYZ 0.000012 0.000013 -0.000051 0.000068 0.000000 121 H 5 S 0.000032 0.000332 0.000316 0.000045 0.000000 122 H 5 S -0.000043 0.000181 0.000131 -0.000154 -0.000001 123 H 5 S 0.000050 0.000195 0.000002 0.000371 -0.000003 124 H 5 X 0.000016 0.000399 0.000354 -0.000020 0.000000 125 H 5 Y -0.000004 0.000225 0.000234 -0.000029 0.000000 126 H 5 Z -0.000003 -0.000117 -0.000106 0.000019 0.000000 127 H 6 S 0.000032 -0.000332 0.000316 0.000045 0.000000 128 H 6 S -0.000043 -0.000181 0.000131 -0.000154 -0.000001 129 H 6 S 0.000050 -0.000195 0.000002 0.000371 -0.000003 130 H 6 X -0.000016 0.000399 -0.000354 0.000020 0.000000 131 H 6 Y -0.000004 -0.000225 0.000234 -0.000029 0.000000 132 H 6 Z -0.000003 0.000117 -0.000106 0.000019 0.000000 133 H 7 S 0.000025 0.000311 0.000326 0.000045 0.000000 134 H 7 S 0.000025 0.000154 0.000297 -0.000097 0.000002 135 H 7 S 0.000035 0.000226 0.000038 0.000332 0.000000 136 H 7 X -0.000018 -0.000030 0.000031 0.000027 0.000000 137 H 7 Y -0.000015 -0.000435 -0.000461 -0.000009 0.000000 138 H 7 Z -0.000002 0.000059 0.000060 0.000013 0.000000 139 H 8 S 0.000025 -0.000311 0.000326 0.000045 0.000000 140 H 8 S 0.000025 -0.000154 0.000297 -0.000097 0.000002 141 H 8 S 0.000035 -0.000226 0.000038 0.000332 0.000000 142 H 8 X 0.000018 -0.000030 -0.000031 -0.000027 0.000000 143 H 8 Y -0.000015 0.000435 -0.000461 -0.000009 0.000000 144 H 8 Z -0.000002 -0.000059 0.000060 0.000013 0.000000 145 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.024450 146 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.050878 147 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.087927 148 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.055461 149 NI 9 S -0.000002 0.000000 0.000000 -0.000001 -0.330136 150 NI 9 S 0.000000 0.000000 0.000000 0.000000 -0.467723 151 NI 9 S 0.000009 0.000000 0.000000 0.000002 0.646653 152 NI 9 S 0.000094 0.000000 -0.000008 -0.000018 0.528251 153 NI 9 S -0.000362 0.000000 0.000033 0.000098 0.049624 154 NI 9 S 0.000441 0.000000 -0.000039 -0.000106 0.031344 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 156 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000006 157 NI 9 Z 0.000000 0.000000 0.000000 0.000000 -0.000010 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 159 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000007 160 NI 9 Z 0.000000 0.000000 0.000000 0.000000 -0.000013 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 162 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000004 163 NI 9 Z 0.000001 0.000000 0.000000 0.000000 -0.000008 164 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 165 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000017 166 NI 9 Z -0.000002 0.000000 0.000000 0.000001 0.000032 167 NI 9 X 0.000000 0.000001 0.000000 0.000000 0.000000 168 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000017 169 NI 9 Z 0.000004 0.000000 0.000000 -0.000001 0.000031 170 NI 9 X 0.000000 -0.000001 0.000000 0.000000 0.000000 171 NI 9 Y 0.000000 0.000000 0.000000 0.000001 0.000005 172 NI 9 Z -0.000006 0.000000 0.000000 0.000002 0.000003 173 NI 9 X 0.000000 0.000001 0.000000 0.000000 0.000000 174 NI 9 Y 0.000000 0.000000 0.000000 -0.000001 0.000006 175 NI 9 Z 0.000008 0.000000 -0.000001 -0.000003 0.000011 176 NI 9 X 0.000000 -0.000001 0.000000 0.000000 0.000000 177 NI 9 Y 0.000000 0.000000 0.000000 0.000001 -0.000001 178 NI 9 Z -0.000006 0.000000 0.000001 0.000003 -0.000002 179 NI 9 XX -0.000011 0.000000 0.000001 -0.000003 0.020128 180 NI 9 YY -0.000011 0.000000 0.000001 -0.000003 0.025265 181 NI 9 ZZ -0.000011 0.000000 0.000001 -0.000003 0.024291 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 184 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 -0.003894 185 NI 9 XX 0.000023 0.000000 -0.000002 -0.000009 -0.012065 186 NI 9 YY 0.000023 0.000000 -0.000002 -0.000010 -0.012080 187 NI 9 ZZ 0.000023 0.000000 -0.000002 -0.000009 -0.011994 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 190 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 0.000404 191 NI 9 XX -0.000112 0.000000 0.000010 0.000027 -0.009494 192 NI 9 YY -0.000112 0.000000 0.000010 0.000027 -0.009415 193 NI 9 ZZ -0.000111 0.000000 0.000010 0.000025 -0.009454 194 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 196 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 -0.000157 11 12 13 14 15 -2.5087 -2.4818 -2.4774 -1.0462 -0.9234 A' A' A'' A' A' 1 O 1 S 0.000000 0.000000 0.000000 -0.092424 -0.065547 2 O 1 S -0.000003 0.000003 0.000000 -0.154260 -0.109522 3 O 1 S 0.000094 -0.000101 0.000000 0.031078 0.010722 4 O 1 S -0.000206 0.000219 0.000000 0.448089 0.351652 5 O 1 S 0.000064 -0.000072 0.000000 0.200448 0.141172 6 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 Y -0.000001 0.000001 0.000000 0.113769 0.058787 8 O 1 Z 0.000001 -0.000001 0.000000 -0.032669 -0.016808 9 O 1 X 0.000000 0.000000 -0.000003 0.000000 0.000000 10 O 1 Y 0.000009 -0.000011 0.000000 0.052007 0.024277 11 O 1 Z -0.000018 0.000008 0.000000 -0.014778 -0.007091 12 O 1 X 0.000000 0.000000 0.000010 0.000000 0.000000 13 O 1 Y -0.000007 0.000007 0.000000 0.008234 -0.005043 14 O 1 Z 0.000027 -0.000014 0.000000 -0.002488 0.001916 15 O 1 XX 0.000047 -0.000050 0.000000 -0.022174 -0.020891 16 O 1 YY 0.000048 -0.000051 0.000000 -0.004465 -0.011089 17 O 1 ZZ 0.000047 -0.000050 0.000000 -0.020124 -0.018804 18 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 YZ -0.000001 0.000000 0.000000 -0.005699 -0.002790 21 O XXX 0.000000 0.000000 0.000001 0.000000 0.000000 22 O YYY -0.000002 0.000002 0.000000 0.005759 0.004289 23 O ZZZ 0.000004 -0.000002 0.000000 0.000315 -0.000221 24 O XXY -0.000001 0.000001 0.000000 -0.000673 -0.000068 25 O XXZ 0.000002 -0.000001 0.000000 0.000186 0.000042 26 O YYX 0.000000 0.000000 0.000000 0.000000 0.000000 27 O YYZ 0.000002 -0.000001 0.000000 -0.002728 -0.001464 28 O ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 29 O ZZY -0.000001 0.000001 0.000000 0.000011 0.000686 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000000 0.000000 0.000000 -0.082822 0.019048 32 C 2 S 0.000000 0.000000 0.000000 -0.126141 0.029220 33 C 2 S 0.000031 -0.000031 0.000000 0.068185 -0.009423 34 C 2 S -0.000077 0.000078 0.000000 0.269284 -0.079286 35 C 2 S 0.000062 -0.000058 0.000000 0.044731 0.005123 36 C 2 X 0.000000 0.000000 0.000001 0.000000 0.000000 37 C 2 Y 0.000000 0.000000 0.000000 -0.096688 -0.189326 38 C 2 Z -0.000002 0.000001 0.000000 0.027078 0.054543 39 C 2 X 0.000000 0.000000 -0.000008 0.000000 0.000000 40 C 2 Y 0.000008 -0.000010 0.000000 -0.029567 -0.079564 41 C 2 Z 0.000030 -0.000020 0.000000 0.009434 0.022871 42 C 2 X 0.000000 0.000000 -0.000042 0.000000 0.000000 43 C 2 Y 0.000055 -0.000063 0.000000 -0.011745 -0.005372 44 C 2 Z -0.000086 0.000064 0.000000 0.003663 0.001681 45 C 2 XX 0.000015 -0.000015 0.000000 0.007627 -0.017832 46 C 2 YY 0.000014 -0.000015 0.000000 0.032138 0.014090 47 C 2 ZZ 0.000015 -0.000015 0.000000 -0.006127 0.004351 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 2 YZ 0.000001 -0.000001 0.000000 -0.013866 -0.003507 51 C XXX 0.000000 0.000000 0.000001 0.000000 0.000000 52 C YYY 0.000001 0.000000 0.000000 -0.004696 0.000382 53 C ZZZ -0.000009 0.000006 0.000000 -0.001629 -0.002992 54 C XXY 0.000001 0.000000 0.000000 0.008189 0.000576 55 C XXZ -0.000003 0.000002 0.000000 -0.002586 0.000000 56 C YYX 0.000000 0.000000 0.000001 0.000000 0.000000 57 C YYZ -0.000003 0.000003 0.000000 0.003291 0.002653 58 C ZZX 0.000000 0.000000 0.000001 0.000000 0.000000 59 C ZZY 0.000000 0.000000 0.000000 0.001576 0.003878 60 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 3 S 0.000000 0.000000 0.000000 -0.035585 0.070106 62 N 3 S 0.000001 -0.000001 0.000001 -0.057463 0.113683 63 N 3 S -0.000039 0.000043 -0.000031 0.016671 -0.032853 64 N 3 S 0.000088 -0.000097 0.000069 0.148272 -0.303475 65 N 3 S -0.000049 0.000053 -0.000034 0.077829 -0.155089 66 N 3 X -0.000001 0.000000 0.000000 0.026487 -0.028866 67 N 3 Y 0.000000 0.000000 0.000000 -0.020958 -0.010007 68 N 3 Z 0.000002 -0.000002 0.000000 0.011538 -0.011423 69 N 3 X 0.000008 -0.000006 0.000000 0.016689 -0.012328 70 N 3 Y -0.000002 0.000001 -0.000004 -0.010010 -0.008040 71 N 3 Z -0.000025 0.000017 -0.000001 0.006589 -0.006622 72 N 3 X -0.000026 0.000025 -0.000004 0.007794 -0.003489 73 N 3 Y -0.000011 0.000015 0.000019 0.000715 -0.002842 74 N 3 Z 0.000037 -0.000026 -0.000004 0.000514 -0.001511 75 N 3 XX -0.000019 0.000021 -0.000015 0.000769 -0.005275 76 N 3 YY -0.000020 0.000022 -0.000015 0.001092 0.000227 77 N 3 ZZ -0.000019 0.000021 -0.000015 -0.005733 0.010461 78 N 3 XY 0.000000 0.000000 0.000000 -0.002322 0.000291 79 N 3 XZ 0.000000 0.000000 0.000000 0.000593 0.000331 80 N 3 YZ 0.000000 0.000000 0.000000 -0.002276 0.002300 81 N XXX -0.000002 0.000001 0.000000 -0.001159 -0.003071 82 N YYY -0.000001 0.000001 0.000001 0.000589 -0.002877 83 N ZZZ 0.000007 -0.000005 0.000000 -0.000432 -0.000177 84 N XXY 0.000001 0.000000 0.000000 -0.001153 0.002806 85 N XXZ 0.000002 -0.000002 0.000000 0.000529 -0.001544 86 N YYX -0.000001 0.000000 0.000000 0.000592 0.000532 87 N YYZ 0.000003 -0.000002 0.000000 0.000529 0.000411 88 N ZZX -0.000001 0.000001 0.000000 -0.000920 0.000344 89 N ZZY 0.000000 0.000000 0.000001 0.000145 0.000722 90 N XYZ 0.000000 0.000000 0.000000 -0.000368 -0.000315 91 N 4 S 0.000000 0.000000 0.000000 -0.035585 0.070106 92 N 4 S 0.000001 -0.000001 -0.000001 -0.057463 0.113683 93 N 4 S -0.000039 0.000043 0.000031 0.016671 -0.032853 94 N 4 S 0.000088 -0.000097 -0.000069 0.148272 -0.303475 95 N 4 S -0.000049 0.000053 0.000034 0.077829 -0.155089 96 N 4 X 0.000001 0.000000 0.000000 -0.026487 0.028866 97 N 4 Y 0.000000 0.000000 0.000000 -0.020958 -0.010007 98 N 4 Z 0.000002 -0.000002 0.000000 0.011538 -0.011423 99 N 4 X -0.000008 0.000006 0.000000 -0.016689 0.012328 100 N 4 Y -0.000002 0.000001 0.000004 -0.010010 -0.008040 101 N 4 Z -0.000025 0.000017 0.000001 0.006589 -0.006622 102 N 4 X 0.000026 -0.000025 -0.000004 -0.007794 0.003489 103 N 4 Y -0.000011 0.000015 -0.000019 0.000715 -0.002842 104 N 4 Z 0.000037 -0.000026 0.000004 0.000514 -0.001511 105 N 4 XX -0.000019 0.000021 0.000015 0.000769 -0.005275 106 N 4 YY -0.000020 0.000022 0.000015 0.001092 0.000227 107 N 4 ZZ -0.000019 0.000021 0.000015 -0.005733 0.010461 108 N 4 XY 0.000000 0.000000 0.000000 0.002322 -0.000291 109 N 4 XZ 0.000000 0.000000 0.000000 -0.000593 -0.000331 110 N 4 YZ 0.000000 0.000000 0.000000 -0.002276 0.002300 111 N XXX 0.000002 -0.000001 0.000000 0.001159 0.003071 112 N YYY -0.000001 0.000001 -0.000001 0.000589 -0.002877 113 N ZZZ 0.000007 -0.000005 0.000000 -0.000432 -0.000177 114 N XXY 0.000001 0.000000 0.000000 -0.001153 0.002806 115 N XXZ 0.000002 -0.000002 0.000000 0.000529 -0.001544 116 N YYX 0.000001 0.000000 0.000000 -0.000592 -0.000532 117 N YYZ 0.000003 -0.000002 0.000000 0.000529 0.000411 118 N ZZX 0.000001 -0.000001 0.000000 0.000920 -0.000344 119 N ZZY 0.000000 0.000000 -0.000001 0.000145 0.000722 120 N XYZ 0.000000 0.000000 0.000000 0.000368 0.000315 121 H 5 S 0.000001 -0.000001 -0.000001 0.020124 -0.042239 122 H 5 S -0.000002 0.000003 0.000005 0.016511 -0.035529 123 H 5 S -0.000010 0.000009 -0.000006 0.002169 -0.001643 124 H 5 X 0.000001 0.000000 0.000000 0.003467 -0.005068 125 H 5 Y 0.000000 0.000000 0.000000 0.000561 -0.003091 126 H 5 Z 0.000000 0.000000 0.000000 -0.000604 0.001572 127 H 6 S 0.000001 -0.000001 0.000001 0.020124 -0.042239 128 H 6 S -0.000002 0.000003 -0.000005 0.016511 -0.035529 129 H 6 S -0.000010 0.000009 0.000006 0.002169 -0.001643 130 H 6 X -0.000001 0.000000 0.000000 -0.003467 0.005068 131 H 6 Y 0.000000 0.000000 0.000000 0.000561 -0.003091 132 H 6 Z 0.000000 0.000000 0.000000 -0.000604 0.001572 133 H 7 S -0.000001 0.000001 0.000000 0.017314 -0.053532 134 H 7 S 0.000011 -0.000013 0.000000 0.011670 -0.043748 135 H 7 S -0.000005 0.000005 -0.000013 0.000809 -0.004155 136 H 7 X 0.000000 0.000000 0.000000 0.000440 -0.001775 137 H 7 Y -0.000001 0.000001 0.000000 -0.002529 0.006757 138 H 7 Z 0.000000 0.000000 0.000000 0.000350 -0.001042 139 H 8 S -0.000001 0.000001 0.000000 0.017314 -0.053532 140 H 8 S 0.000011 -0.000013 0.000000 0.011670 -0.043748 141 H 8 S -0.000005 0.000005 0.000013 0.000809 -0.004155 142 H 8 X 0.000000 0.000000 0.000000 -0.000440 0.001775 143 H 8 Y -0.000001 0.000001 0.000000 -0.002529 0.006757 144 H 8 Z 0.000000 0.000000 0.000000 0.000350 -0.001042 145 NI 9 S 0.000000 -0.000002 0.000000 0.000000 0.000000 146 NI 9 S 0.000000 -0.000003 0.000000 0.000000 0.000000 147 NI 9 S 0.000001 -0.000006 0.000000 0.000000 0.000000 148 NI 9 S 0.000000 -0.000004 0.000000 0.000000 0.000000 149 NI 9 S -0.000004 0.000025 0.000000 0.000000 0.000002 150 NI 9 S -0.000003 0.000027 0.000000 0.000000 0.000000 151 NI 9 S 0.000001 -0.000031 0.000000 -0.000002 -0.000008 152 NI 9 S 0.000042 -0.000110 0.000000 0.000234 0.000590 153 NI 9 S -0.000106 0.000088 0.000000 -0.001097 -0.002792 154 NI 9 S 0.000117 -0.000036 0.000000 0.001269 0.003209 155 NI 9 X 0.000000 0.000000 -0.150688 0.000000 0.000000 156 NI 9 Y -0.114206 -0.098632 0.000000 0.000000 0.000000 157 NI 9 Z 0.098883 -0.113920 0.000000 0.000000 0.000000 158 NI 9 X 0.000000 0.000000 -0.196619 0.000000 0.000000 159 NI 9 Y -0.148904 -0.128695 0.000000 0.000000 0.000000 160 NI 9 Z 0.128925 -0.148643 0.000000 0.000000 0.000000 161 NI 9 X 0.000000 0.000000 -0.064325 0.000000 0.000000 162 NI 9 Y -0.049417 -0.042120 0.000000 0.000000 0.000000 163 NI 9 Z 0.042788 -0.048650 0.000000 0.000001 0.000001 164 NI 9 X 0.000000 0.000000 0.362376 0.000000 0.000000 165 NI 9 Y 0.275814 0.237139 0.000000 0.000000 -0.000001 166 NI 9 Z -0.238811 0.273901 0.000000 -0.000001 -0.000003 167 NI 9 X 0.000000 0.000000 0.543829 0.000000 0.000000 168 NI 9 Y 0.412589 0.356122 0.000000 0.000001 0.000001 169 NI 9 Z -0.357231 0.411322 0.000000 0.000004 0.000007 170 NI 9 X 0.000000 0.000000 0.237348 0.000000 0.000000 171 NI 9 Y 0.175820 0.155333 0.000000 -0.000002 -0.000003 172 NI 9 Z -0.152216 0.179395 0.000000 -0.000009 -0.000016 173 NI 9 X 0.000000 0.000000 0.012166 0.000000 0.000000 174 NI 9 Y 0.009628 0.007801 0.000000 0.000003 0.000006 175 NI 9 Z -0.008328 0.009003 0.000000 0.000017 0.000031 176 NI 9 X 0.000000 0.000000 0.001658 0.000000 0.000000 177 NI 9 Y 0.001526 0.001069 0.000000 -0.000003 -0.000006 178 NI 9 Z -0.001322 0.001237 0.000000 -0.000018 -0.000033 179 NI 9 XX 0.000000 0.000004 0.000000 0.000001 0.000008 180 NI 9 YY 0.000014 -0.000002 0.000000 0.000001 0.000008 181 NI 9 ZZ -0.000019 0.000016 0.000000 0.000001 0.000008 182 NI 9 XY 0.000000 0.000000 0.000008 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000018 0.000000 0.000000 184 NI 9 YZ 0.000007 0.000035 0.000000 0.000000 0.000000 185 NI 9 XX 0.000009 -0.000012 0.000000 0.000088 0.000227 186 NI 9 YY 0.000016 -0.000011 0.000000 0.000088 0.000227 187 NI 9 ZZ 0.000004 -0.000008 0.000000 0.000088 0.000226 188 NI 9 XY 0.000000 0.000000 0.000005 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000002 0.000000 0.000000 190 NI 9 YZ -0.000002 0.000011 0.000000 0.000000 0.000000 191 NI 9 XX -0.000029 0.000008 0.000000 -0.000319 -0.000806 192 NI 9 YY -0.000014 0.000013 0.000000 -0.000319 -0.000806 193 NI 9 ZZ -0.000049 0.000021 0.000000 -0.000318 -0.000801 194 NI 9 XY 0.000000 0.000000 0.000005 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000007 0.000000 0.000000 196 NI 9 YZ 0.000004 0.000009 0.000000 0.000000 0.000001 16 17 18 19 20 -0.8858 -0.6239 -0.5609 -0.5486 -0.4805 A'' A' A'' A' A'' 1 O 1 S 0.000000 0.029109 0.000000 -0.030433 0.000000 2 O 1 S 0.000000 0.049186 0.000000 -0.051860 0.000000 3 O 1 S 0.000000 -0.006198 0.000000 0.007972 0.000000 4 O 1 S 0.000000 -0.161904 0.000000 0.165329 0.000000 5 O 1 S 0.000000 -0.092735 0.000000 0.150481 0.000000 6 O 1 X -0.024590 0.000000 0.102358 0.000000 -0.055711 7 O 1 Y 0.000000 0.033343 0.000000 -0.064050 0.000000 8 O 1 Z 0.000000 -0.014312 0.000000 0.021521 0.000000 9 O 1 X -0.011684 0.000000 0.065317 0.000000 -0.035061 10 O 1 Y 0.000000 0.021643 0.000000 -0.027226 0.000000 11 O 1 Z 0.000000 -0.009116 0.000000 0.011233 0.000000 12 O 1 X -0.002757 0.000000 0.022637 0.000000 -0.012501 13 O 1 Y 0.000000 0.016753 0.000000 -0.013704 0.000000 14 O 1 Z 0.000000 -0.008180 0.000000 0.002625 0.000000 15 O 1 XX 0.000000 0.006506 0.000000 -0.007071 0.000000 16 O 1 YY 0.000000 0.007502 0.000000 -0.010998 0.000000 17 O 1 ZZ 0.000000 0.006724 0.000000 -0.005386 0.000000 18 O 1 XY -0.004042 0.000000 0.010470 0.000000 -0.004973 19 O 1 XZ 0.001141 0.000000 -0.003082 0.000000 0.001507 20 O 1 YZ 0.000000 -0.000957 0.000000 0.002317 0.000000 21 O XXX -0.000233 0.000000 -0.000415 0.000000 0.000631 22 O YYY 0.000000 -0.002084 0.000000 -0.002461 0.000000 23 O ZZZ 0.000000 0.000540 0.000000 0.000050 0.000000 24 O XXY 0.000000 -0.000707 0.000000 -0.000708 0.000000 25 O XXZ 0.000000 0.000188 0.000000 0.000045 0.000000 26 O YYX -0.001772 0.000000 0.003174 0.000000 -0.001428 27 O YYZ 0.000000 0.000151 0.000000 0.000560 0.000000 28 O ZZX -0.000216 0.000000 0.000245 0.000000 -0.000154 29 O ZZY 0.000000 -0.000846 0.000000 -0.000709 0.000000 30 O XYZ 0.000550 0.000000 -0.001114 0.000000 0.000478 31 C 2 S 0.000000 -0.071449 0.000000 0.019225 0.000000 32 C 2 S 0.000000 -0.112173 0.000000 0.030181 0.000000 33 C 2 S 0.000000 0.048531 0.000000 -0.002329 0.000000 34 C 2 S 0.000000 0.304832 0.000000 -0.113949 0.000000 35 C 2 S 0.000000 0.076923 0.000000 -0.056089 0.000000 36 C 2 X -0.154767 0.000000 0.256314 0.000000 -0.206804 37 C 2 Y 0.000000 0.145428 0.000000 0.033747 0.000000 38 C 2 Z 0.000000 -0.057287 0.000000 -0.001989 0.000000 39 C 2 X -0.063252 0.000000 0.140958 0.000000 -0.084960 40 C 2 Y 0.000000 0.076908 0.000000 0.042350 0.000000 41 C 2 Z 0.000000 -0.024765 0.000000 -0.006911 0.000000 42 C 2 X -0.002211 0.000000 0.011544 0.000000 -0.018293 43 C 2 Y 0.000000 0.022769 0.000000 -0.037180 0.000000 44 C 2 Z 0.000000 -0.002607 0.000000 0.011284 0.000000 45 C 2 XX 0.000000 0.012395 0.000000 -0.019267 0.000000 46 C 2 YY 0.000000 0.005822 0.000000 0.022096 0.000000 47 C 2 ZZ 0.000000 -0.003895 0.000000 0.007140 0.000000 48 C 2 XY -0.015696 0.000000 0.002965 0.000000 -0.022809 49 C 2 XZ 0.004717 0.000000 -0.002186 0.000000 0.007876 50 C 2 YZ 0.000000 -0.004193 0.000000 -0.004545 0.000000 51 C XXX -0.001303 0.000000 0.000415 0.000000 0.004788 52 C YYY 0.000000 -0.005777 0.000000 0.000431 0.000000 53 C ZZZ 0.000000 0.001931 0.000000 0.001170 0.000000 54 C XXY 0.000000 0.005204 0.000000 -0.003612 0.000000 55 C XXZ 0.000000 -0.002109 0.000000 0.000909 0.000000 56 C YYX -0.001398 0.000000 -0.002280 0.000000 -0.009996 57 C YYZ 0.000000 -0.000334 0.000000 -0.001238 0.000000 58 C ZZX 0.002574 0.000000 -0.005450 0.000000 0.001572 59 C ZZY 0.000000 -0.003212 0.000000 -0.002350 0.000000 60 C XYZ 0.001408 0.000000 -0.001558 0.000000 0.004233 61 N 3 S -0.085327 0.023056 -0.005842 0.004069 -0.007027 62 N 3 S -0.138391 0.038063 -0.009395 0.006146 -0.011855 63 N 3 S 0.031431 -0.014276 -0.010810 0.018397 0.006325 64 N 3 S 0.393251 -0.099515 0.055887 -0.066805 0.029276 65 N 3 S 0.189497 -0.086850 0.039679 -0.004500 0.030399 66 N 3 X -0.006057 0.223702 -0.079427 0.107375 0.272888 67 N 3 Y -0.006867 -0.083986 0.247765 0.234175 0.087774 68 N 3 Z 0.020752 -0.001340 -0.051244 -0.057540 -0.035437 69 N 3 X -0.006685 0.132595 -0.036349 0.063386 0.168375 70 N 3 Y 0.001946 -0.046311 0.137792 0.142178 0.052218 71 N 3 Z 0.011081 -0.002701 -0.027299 -0.035888 -0.020057 72 N 3 X -0.004761 0.050572 -0.029400 0.052336 0.097187 73 N 3 Y 0.004666 -0.025029 0.065840 0.067845 0.018644 74 N 3 Z 0.001713 -0.001132 -0.012001 -0.016817 -0.012323 75 N 3 XX -0.003585 0.005223 -0.013405 0.004386 -0.007159 76 N 3 YY -0.000687 -0.008133 -0.000182 0.018334 0.009009 77 N 3 ZZ -0.015698 0.000635 -0.009254 0.008216 0.000484 78 N 3 XY -0.000900 -0.008012 0.005222 -0.002742 -0.011028 79 N 3 XZ -0.001092 0.005678 -0.002411 0.003668 0.007817 80 N 3 YZ -0.004211 0.001703 0.002667 0.002399 0.000261 81 N XXX -0.000357 0.004541 -0.002678 0.003402 0.001041 82 N YYY 0.001806 -0.001374 0.006182 0.002769 0.001289 83 N ZZZ 0.000191 0.000049 0.000516 0.001405 0.000369 84 N XXY -0.003831 -0.000173 0.003095 0.001866 0.000191 85 N XXZ 0.001973 -0.000971 -0.000526 -0.000687 -0.001025 86 N YYX 0.000976 0.000676 -0.002641 0.001606 0.003311 87 N YYZ 0.000383 0.000248 -0.002624 -0.001959 -0.000590 88 N ZZX 0.000710 -0.002797 0.000061 -0.000770 -0.002173 89 N ZZY -0.000905 0.000998 -0.001187 -0.002035 -0.000287 90 N XYZ 0.000135 -0.000777 0.000591 -0.001189 -0.001702 91 N 4 S 0.085327 0.023056 0.005842 0.004069 0.007027 92 N 4 S 0.138391 0.038063 0.009395 0.006146 0.011855 93 N 4 S -0.031431 -0.014276 0.010810 0.018397 -0.006325 94 N 4 S -0.393251 -0.099515 -0.055887 -0.066805 -0.029276 95 N 4 S -0.189497 -0.086850 -0.039679 -0.004500 -0.030399 96 N 4 X -0.006057 -0.223702 -0.079427 -0.107375 0.272888 97 N 4 Y 0.006867 -0.083986 -0.247765 0.234175 -0.087774 98 N 4 Z -0.020752 -0.001340 0.051244 -0.057540 0.035437 99 N 4 X -0.006685 -0.132595 -0.036349 -0.063386 0.168375 100 N 4 Y -0.001946 -0.046311 -0.137792 0.142178 -0.052218 101 N 4 Z -0.011081 -0.002701 0.027299 -0.035888 0.020057 102 N 4 X -0.004761 -0.050572 -0.029400 -0.052336 0.097187 103 N 4 Y -0.004666 -0.025029 -0.065840 0.067845 -0.018644 104 N 4 Z -0.001713 -0.001132 0.012001 -0.016817 0.012323 105 N 4 XX 0.003585 0.005223 0.013405 0.004386 0.007159 106 N 4 YY 0.000687 -0.008133 0.000182 0.018334 -0.009009 107 N 4 ZZ 0.015698 0.000635 0.009254 0.008216 -0.000484 108 N 4 XY -0.000900 0.008012 0.005222 0.002742 -0.011028 109 N 4 XZ -0.001092 -0.005678 -0.002411 -0.003668 0.007817 110 N 4 YZ 0.004211 0.001703 -0.002667 0.002399 -0.000261 111 N XXX -0.000357 -0.004541 -0.002678 -0.003402 0.001041 112 N YYY -0.001806 -0.001374 -0.006182 0.002769 -0.001289 113 N ZZZ -0.000191 0.000049 -0.000516 0.001405 -0.000369 114 N XXY 0.003831 -0.000173 -0.003095 0.001866 -0.000191 115 N XXZ -0.001973 -0.000971 0.000526 -0.000687 0.001025 116 N YYX 0.000976 -0.000676 -0.002641 -0.001606 0.003311 117 N YYZ -0.000383 0.000248 0.002624 -0.001959 0.000590 118 N ZZX 0.000710 0.002797 0.000061 0.000770 -0.002173 119 N ZZY 0.000905 0.000998 0.001187 -0.002035 0.000287 120 N XYZ 0.000135 0.000777 0.000591 0.001189 -0.001702 121 H 5 S 0.067091 -0.084627 -0.018776 -0.097228 -0.130512 122 H 5 S 0.055813 -0.087526 -0.026267 -0.104678 -0.163929 123 H 5 S 0.005276 -0.022030 -0.008519 -0.016734 -0.047781 124 H 5 X 0.007765 -0.004562 -0.005939 -0.008881 -0.007744 125 H 5 Y 0.003635 -0.007579 0.005874 -0.000275 -0.007319 126 H 5 Z -0.001890 0.002790 -0.000895 0.001384 0.003673 127 H 6 S -0.067091 -0.084627 0.018776 -0.097228 0.130512 128 H 6 S -0.055813 -0.087526 0.026267 -0.104678 0.163929 129 H 6 S -0.005276 -0.022030 0.008519 -0.016734 0.047781 130 H 6 X 0.007765 0.004562 -0.005939 0.008881 -0.007744 131 H 6 Y -0.003635 -0.007579 -0.005874 -0.000275 0.007319 132 H 6 Z 0.001890 0.002790 0.000895 0.001384 -0.003673 133 H 7 S 0.061372 -0.061137 0.116471 0.106508 0.050221 134 H 7 S 0.050979 -0.065999 0.135854 0.130204 0.068842 135 H 7 S 0.002507 -0.017444 0.031733 0.042754 0.025168 136 H 7 X -0.000098 0.005614 -0.001724 0.005172 0.006916 137 H 7 Y -0.007677 0.006135 -0.010759 -0.009479 -0.004447 138 H 7 Z 0.001200 -0.000978 0.001145 0.000842 -0.000183 139 H 8 S -0.061372 -0.061137 -0.116471 0.106508 -0.050221 140 H 8 S -0.050979 -0.065999 -0.135854 0.130204 -0.068842 141 H 8 S -0.002507 -0.017444 -0.031733 0.042754 -0.025168 142 H 8 X -0.000098 -0.005614 -0.001724 -0.005172 0.006916 143 H 8 Y 0.007677 0.006135 0.010759 -0.009479 0.004447 144 H 8 Z -0.001200 -0.000978 -0.001145 0.000842 0.000183 145 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 146 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 147 NI 9 S 0.000000 0.000000 0.000000 -0.000001 0.000000 148 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 149 NI 9 S 0.000000 -0.000004 0.000000 -0.000003 0.000000 150 NI 9 S 0.000000 0.000000 0.000000 0.000001 0.000000 151 NI 9 S 0.000000 0.000015 0.000000 0.000014 0.000000 152 NI 9 S 0.000000 -0.000356 0.000000 -0.000784 0.000000 153 NI 9 S 0.000000 0.001745 0.000000 0.003755 0.000000 154 NI 9 S 0.000000 -0.001947 0.000000 -0.004308 0.000000 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 156 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000000 157 NI 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 159 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000000 160 NI 9 Z 0.000000 0.000001 0.000000 0.000000 0.000000 161 NI 9 X 0.000000 0.000000 -0.000001 0.000000 -0.000001 162 NI 9 Y 0.000000 0.000000 0.000000 0.000001 0.000000 163 NI 9 Z 0.000000 -0.000001 0.000000 -0.000002 0.000000 164 NI 9 X 0.000000 0.000000 0.000001 0.000000 0.000002 165 NI 9 Y 0.000000 0.000001 0.000000 -0.000003 0.000000 166 NI 9 Z 0.000000 0.000002 0.000000 0.000005 0.000000 167 NI 9 X 0.000001 0.000000 -0.000004 0.000000 -0.000005 168 NI 9 Y 0.000000 -0.000002 0.000000 0.000007 0.000000 169 NI 9 Z 0.000000 -0.000007 0.000000 -0.000009 0.000000 170 NI 9 X -0.000003 0.000000 0.000009 0.000000 0.000010 171 NI 9 Y 0.000000 0.000004 0.000000 -0.000016 0.000000 172 NI 9 Z 0.000000 0.000015 0.000000 0.000023 0.000000 173 NI 9 X 0.000005 0.000000 -0.000019 0.000000 -0.000021 174 NI 9 Y 0.000000 -0.000007 0.000000 0.000032 0.000000 175 NI 9 Z 0.000000 -0.000031 0.000000 -0.000042 0.000000 176 NI 9 X -0.000005 0.000000 0.000023 0.000000 0.000024 177 NI 9 Y 0.000000 0.000008 0.000000 -0.000035 0.000000 178 NI 9 Z 0.000000 0.000039 0.000000 0.000034 0.000000 179 NI 9 XX 0.000000 -0.000017 0.000000 -0.000018 0.000000 180 NI 9 YY 0.000000 -0.000017 0.000000 -0.000019 0.000000 181 NI 9 ZZ 0.000000 -0.000019 0.000000 -0.000016 0.000000 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 -0.000001 0.000000 -0.000001 184 NI 9 YZ 0.000000 0.000000 0.000000 0.000001 0.000000 185 NI 9 XX 0.000000 -0.000154 0.000000 -0.000308 0.000000 186 NI 9 YY 0.000000 -0.000154 0.000000 -0.000308 0.000000 187 NI 9 ZZ 0.000000 -0.000153 0.000000 -0.000308 0.000000 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000001 0.000000 0.000000 190 NI 9 YZ 0.000000 0.000001 0.000000 -0.000001 0.000000 191 NI 9 XX 0.000000 0.000484 0.000000 0.001081 0.000000 192 NI 9 YY 0.000000 0.000485 0.000000 0.001081 0.000000 193 NI 9 ZZ 0.000000 0.000475 0.000000 0.001089 0.000000 194 NI 9 XY 0.000000 0.000000 0.000001 0.000000 0.000001 195 NI 9 XZ 0.000001 0.000000 -0.000006 0.000000 -0.000004 196 NI 9 YZ 0.000000 -0.000002 0.000000 0.000006 0.000000 21 22 23 24 25 -0.4320 -0.4147 -0.2838 -0.2734 -0.2670 A' A' A'' A' A'' 1 O 1 S 0.012310 -0.049504 0.000000 0.000178 0.000000 2 O 1 S 0.020859 -0.082788 0.000000 0.000271 0.000000 3 O 1 S 0.001043 -0.038419 0.000000 0.001373 0.000000 4 O 1 S -0.076267 0.378510 0.000000 -0.002898 0.000000 5 O 1 S -0.066469 0.271816 0.000000 -0.021914 0.000000 6 O 1 X 0.000000 0.000000 -0.158260 0.000000 0.458916 7 O 1 Y 0.141426 -0.368882 0.000000 0.114954 0.000000 8 O 1 Z 0.193799 0.160745 0.000000 0.367432 0.000000 9 O 1 X 0.000000 0.000000 -0.115035 0.000000 0.324360 10 O 1 Y 0.087449 -0.199389 0.000000 0.073753 0.000000 11 O 1 Z 0.135332 0.095163 0.000000 0.268878 0.000000 12 O 1 X 0.000000 0.000000 -0.079191 0.000000 0.247974 13 O 1 Y 0.046909 -0.140254 0.000000 0.066843 0.000000 14 O 1 Z 0.067346 0.059818 0.000000 0.198496 0.000000 15 O 1 XX 0.003223 -0.028431 0.000000 0.000692 0.000000 16 O 1 YY 0.015688 -0.052019 0.000000 0.007390 0.000000 17 O 1 ZZ -0.003722 -0.032245 0.000000 -0.005569 0.000000 18 O 1 XY 0.000000 0.000000 -0.005796 0.000000 0.012387 19 O 1 XZ 0.000000 0.000000 -0.000408 0.000000 -0.004158 20 O 1 YZ 0.011898 0.011240 0.000000 0.011864 0.000000 21 O XXX 0.000000 0.000000 0.001484 0.000000 -0.002460 22 O YYY 0.002330 -0.005709 0.000000 0.001546 0.000000 23 O ZZZ -0.000420 -0.000336 0.000000 -0.001756 0.000000 24 O XXY -0.000675 0.001504 0.000000 0.000053 0.000000 25 O XXZ -0.000759 -0.000666 0.000000 -0.001609 0.000000 26 O YYX 0.000000 0.000000 -0.000298 0.000000 0.000156 27 O YYZ 0.001462 0.003013 0.000000 -0.000066 0.000000 28 O ZZX 0.000000 0.000000 0.000677 0.000000 -0.000208 29 O ZZY -0.001857 -0.000682 0.000000 -0.000237 0.000000 30 O XYZ 0.000000 0.000000 -0.000454 0.000000 -0.000411 31 C 2 S -0.011967 0.030749 0.000000 0.002487 0.000000 32 C 2 S -0.019120 0.049158 0.000000 0.004148 0.000000 33 C 2 S 0.013082 0.023865 0.000000 -0.015639 0.000000 34 C 2 S 0.043486 -0.264343 0.000000 0.021723 0.000000 35 C 2 S 0.025465 -0.021735 0.000000 0.016947 0.000000 36 C 2 X 0.000000 0.000000 -0.020571 0.000000 -0.015124 37 C 2 Y 0.044667 0.285588 0.000000 0.004721 0.000000 38 C 2 Z 0.315101 -0.015029 0.000000 0.058448 0.000000 39 C 2 X 0.000000 0.000000 -0.026258 0.000000 0.105467 40 C 2 Y 0.033638 0.141529 0.000000 -0.004361 0.000000 41 C 2 Z 0.197323 0.004470 0.000000 0.064103 0.000000 42 C 2 X 0.000000 0.000000 -0.014539 0.000000 0.058516 43 C 2 Y 0.040561 -0.073932 0.000000 -0.004859 0.000000 44 C 2 Z 0.040817 0.036057 0.000000 0.061637 0.000000 45 C 2 XX 0.000121 0.040064 0.000000 -0.008001 0.000000 46 C 2 YY 0.004091 -0.003897 0.000000 -0.028667 0.000000 47 C 2 ZZ 0.004573 0.024388 0.000000 0.017580 0.000000 48 C 2 XY 0.000000 0.000000 0.009709 0.000000 -0.059887 49 C 2 XZ 0.000000 0.000000 -0.038197 0.000000 0.005513 50 C 2 YZ -0.007047 0.007348 0.000000 -0.044503 0.000000 51 C XXX 0.000000 0.000000 0.004977 0.000000 -0.018685 52 C YYY 0.004291 0.007545 0.000000 0.005376 0.000000 53 C ZZZ -0.006547 0.000424 0.000000 -0.004830 0.000000 54 C XXY 0.002508 -0.001312 0.000000 -0.001493 0.000000 55 C XXZ 0.004319 0.001141 0.000000 -0.006644 0.000000 56 C YYX 0.000000 0.000000 -0.005601 0.000000 0.005724 57 C YYZ 0.008405 -0.003126 0.000000 0.004989 0.000000 58 C ZZX 0.000000 0.000000 0.004373 0.000000 -0.003437 59 C ZZY -0.008625 -0.004008 0.000000 -0.004187 0.000000 60 C XYZ 0.000000 0.000000 -0.003532 0.000000 -0.005549 61 N 3 S 0.007094 -0.005048 0.014433 -0.005980 -0.015179 62 N 3 S 0.011959 -0.009071 0.023858 -0.009803 -0.026695 63 N 3 S -0.006238 0.024932 0.012174 -0.008721 0.037961 64 N 3 S -0.029370 -0.024775 -0.117899 0.057084 0.008886 65 N 3 S -0.029677 0.050584 -0.080485 0.023336 0.220767 66 N 3 X 0.004238 0.039201 -0.006731 -0.011474 0.083661 67 N 3 Y 0.054845 -0.076267 0.101573 -0.048897 -0.051228 68 N 3 Z 0.182736 0.056031 0.314387 -0.226681 0.134077 69 N 3 X 0.003759 0.019001 -0.014783 -0.001961 0.086501 70 N 3 Y 0.037607 -0.044931 0.076557 -0.036817 -0.047285 71 N 3 Z 0.130260 0.039892 0.236208 -0.169096 0.108831 72 N 3 X -0.003923 0.038679 0.018625 -0.000357 0.053906 73 N 3 Y 0.014906 -0.015664 0.061685 -0.015245 -0.015787 74 N 3 Z 0.086081 0.017690 0.222248 -0.192840 0.094584 75 N 3 XX -0.003184 0.018633 0.007985 -0.005949 0.015120 76 N 3 YY -0.003188 0.002723 0.011748 -0.006518 0.007984 77 N 3 ZZ 0.003833 0.011704 0.013575 -0.007060 0.016299 78 N 3 XY 0.002368 0.002973 -0.001065 -0.000898 0.003022 79 N 3 XZ 0.008745 0.001279 0.000190 -0.000765 -0.000277 80 N 3 YZ -0.003583 -0.000042 -0.000202 -0.003132 0.001277 81 N XXX -0.000801 0.003934 0.002233 -0.000614 -0.005686 82 N YYY 0.001495 0.000644 0.001183 0.000081 0.004931 83 N ZZZ -0.003643 -0.001223 -0.005763 0.003912 -0.003153 84 N XXY 0.000823 -0.000486 -0.000378 0.000287 0.001636 85 N XXZ 0.003333 0.000756 0.002215 -0.003213 -0.000022 86 N YYX -0.000523 -0.001293 0.001518 -0.000828 -0.003646 87 N YYZ 0.001816 0.000192 0.002531 -0.001083 -0.000225 88 N ZZX 0.000196 0.000238 -0.000082 0.000949 -0.003079 89 N ZZY -0.002517 0.000021 -0.003355 0.001404 0.000108 90 N XYZ -0.001076 0.000576 -0.000576 -0.001167 0.000902 91 N 4 S 0.007094 -0.005048 -0.014433 -0.005980 0.015179 92 N 4 S 0.011959 -0.009071 -0.023858 -0.009803 0.026695 93 N 4 S -0.006238 0.024932 -0.012174 -0.008721 -0.037961 94 N 4 S -0.029370 -0.024775 0.117899 0.057084 -0.008886 95 N 4 S -0.029677 0.050584 0.080485 0.023336 -0.220767 96 N 4 X -0.004238 -0.039201 -0.006731 0.011474 0.083661 97 N 4 Y 0.054845 -0.076267 -0.101573 -0.048897 0.051228 98 N 4 Z 0.182736 0.056031 -0.314387 -0.226681 -0.134077 99 N 4 X -0.003759 -0.019001 -0.014783 0.001961 0.086501 100 N 4 Y 0.037607 -0.044931 -0.076557 -0.036817 0.047285 101 N 4 Z 0.130260 0.039892 -0.236208 -0.169096 -0.108831 102 N 4 X 0.003923 -0.038679 0.018625 0.000357 0.053906 103 N 4 Y 0.014906 -0.015664 -0.061685 -0.015245 0.015787 104 N 4 Z 0.086081 0.017690 -0.222248 -0.192840 -0.094584 105 N 4 XX -0.003184 0.018633 -0.007985 -0.005949 -0.015120 106 N 4 YY -0.003188 0.002723 -0.011748 -0.006518 -0.007984 107 N 4 ZZ 0.003833 0.011704 -0.013575 -0.007060 -0.016299 108 N 4 XY -0.002368 -0.002973 -0.001065 0.000898 0.003022 109 N 4 XZ -0.008745 -0.001279 0.000190 0.000765 -0.000277 110 N 4 YZ -0.003583 -0.000042 0.000202 -0.003132 -0.001277 111 N XXX 0.000801 -0.003934 0.002233 0.000614 -0.005686 112 N YYY 0.001495 0.000644 -0.001183 0.000081 -0.004931 113 N ZZZ -0.003643 -0.001223 0.005763 0.003912 0.003153 114 N XXY 0.000823 -0.000486 0.000378 0.000287 -0.001636 115 N XXZ 0.003333 0.000756 -0.002215 -0.003213 0.000022 116 N YYX 0.000523 0.001293 0.001518 0.000828 -0.003646 117 N YYZ 0.001816 0.000192 -0.002531 -0.001083 0.000225 118 N ZZX -0.000196 -0.000238 -0.000082 -0.000949 -0.003079 119 N ZZY -0.002517 0.000021 0.003355 0.001404 -0.000108 120 N XYZ 0.001076 -0.000576 -0.000576 0.001167 0.000902 121 H 5 S -0.000182 0.018340 0.007980 -0.007481 0.002719 122 H 5 S -0.008408 0.027051 0.007547 0.008018 -0.011967 123 H 5 S -0.007113 0.029384 0.017361 0.008436 -0.017440 124 H 5 X 0.000027 0.002046 0.000991 0.000665 0.000985 125 H 5 Y 0.001382 -0.001014 0.003564 -0.001655 0.000966 126 H 5 Z 0.006430 0.001141 0.012936 -0.007868 0.004514 127 H 6 S -0.000182 0.018340 -0.007980 -0.007481 -0.002719 128 H 6 S -0.008408 0.027051 -0.007547 0.008018 0.011967 129 H 6 S -0.007113 0.029384 -0.017361 0.008436 0.017440 130 H 6 X -0.000027 -0.002046 0.000991 -0.000665 0.000985 131 H 6 Y 0.001382 -0.001014 -0.003564 -0.001655 -0.000966 132 H 6 Z 0.006430 0.001141 -0.012936 -0.007868 -0.004514 133 H 7 S 0.008263 -0.043259 0.022244 -0.007015 -0.029145 134 H 7 S 0.010326 -0.071327 0.028611 -0.013192 -0.070715 135 H 7 S 0.001899 -0.016958 0.019559 -0.016522 -0.036035 136 H 7 X 0.000634 0.001454 -0.000566 -0.001029 0.002762 137 H 7 Y 0.000663 0.004043 0.001405 -0.001008 0.003547 138 H 7 Z 0.006510 0.001238 0.012920 -0.010487 0.004673 139 H 8 S 0.008263 -0.043259 -0.022244 -0.007015 0.029145 140 H 8 S 0.010326 -0.071327 -0.028611 -0.013192 0.070715 141 H 8 S 0.001899 -0.016958 -0.019559 -0.016522 0.036035 142 H 8 X -0.000634 -0.001454 -0.000566 0.001029 0.002762 143 H 8 Y 0.000663 0.004043 -0.001405 -0.001008 -0.003547 144 H 8 Z 0.006510 0.001238 -0.012920 -0.010487 -0.004673 145 NI 9 S -0.000001 -0.000001 0.000000 -0.000005 0.000000 146 NI 9 S -0.000003 -0.000004 0.000000 -0.000016 0.000000 147 NI 9 S 0.000011 0.000012 0.000000 0.000023 0.000000 148 NI 9 S 0.000008 0.000009 0.000000 0.000019 0.000000 149 NI 9 S 0.000115 0.000134 0.000000 0.000395 0.000000 150 NI 9 S 0.000012 0.000017 0.000000 0.000098 0.000000 151 NI 9 S -0.000410 -0.000474 0.000000 -0.001349 0.000000 152 NI 9 S 0.008386 0.008882 0.000000 0.019851 0.000000 153 NI 9 S -0.041633 -0.044323 0.000000 -0.100702 0.000000 154 NI 9 S 0.046262 0.049047 0.000000 0.110536 0.000000 155 NI 9 X 0.000000 0.000000 -0.000001 0.000000 0.000001 156 NI 9 Y 0.000001 0.000000 0.000000 0.000001 0.000000 157 NI 9 Z -0.000003 -0.000004 0.000000 -0.000014 0.000000 158 NI 9 X 0.000000 0.000000 -0.000004 0.000000 0.000004 159 NI 9 Y 0.000002 0.000000 0.000000 0.000001 0.000000 160 NI 9 Z -0.000010 -0.000012 0.000000 -0.000031 0.000000 161 NI 9 X 0.000000 0.000000 0.000005 0.000000 -0.000004 162 NI 9 Y -0.000004 0.000001 0.000000 0.000001 0.000000 163 NI 9 Z 0.000016 0.000018 0.000000 0.000033 0.000000 164 NI 9 X 0.000000 0.000000 -0.000012 0.000000 0.000009 165 NI 9 Y 0.000009 -0.000004 0.000000 -0.000004 0.000000 166 NI 9 Z -0.000039 -0.000041 0.000000 -0.000065 0.000000 167 NI 9 X 0.000000 0.000000 0.000047 0.000000 -0.000041 168 NI 9 Y -0.000032 0.000008 0.000000 0.000000 0.000000 169 NI 9 Z 0.000138 0.000156 0.000000 0.000337 0.000000 170 NI 9 X 0.000000 0.000000 -0.000097 0.000000 0.000082 171 NI 9 Y 0.000067 -0.000020 0.000000 -0.000009 0.000000 172 NI 9 Z -0.000293 -0.000326 0.000000 -0.000651 0.000000 173 NI 9 X 0.000000 0.000000 0.000208 0.000000 -0.000180 174 NI 9 Y -0.000142 0.000039 0.000000 0.000014 0.000000 175 NI 9 Z 0.000620 0.000700 0.000000 0.001445 0.000000 176 NI 9 X 0.000000 0.000000 -0.000282 0.000000 0.000255 177 NI 9 Y 0.000182 -0.000037 0.000000 0.000014 0.000000 178 NI 9 Z -0.000789 -0.000921 0.000000 -0.002136 0.000000 179 NI 9 XX 0.000474 0.000542 0.000000 0.001344 0.000000 180 NI 9 YY 0.000492 0.000561 0.000000 0.001428 0.000000 181 NI 9 ZZ 0.000542 0.000637 0.000000 0.001898 0.000000 182 NI 9 XY 0.000000 0.000000 -0.000010 0.000000 0.000008 183 NI 9 XZ 0.000000 0.000000 0.000030 0.000000 -0.000042 184 NI 9 YZ -0.000033 -0.000031 0.000000 -0.000200 0.000000 185 NI 9 XX 0.003703 0.003981 0.000000 0.009208 0.000000 186 NI 9 YY 0.003711 0.003992 0.000000 0.009256 0.000000 187 NI 9 ZZ 0.003698 0.003980 0.000000 0.009392 0.000000 188 NI 9 XY 0.000000 0.000000 -0.000003 0.000000 0.000003 189 NI 9 XZ 0.000000 0.000000 0.000007 0.000000 -0.000012 190 NI 9 YZ -0.000008 -0.000015 0.000000 -0.000097 0.000000 191 NI 9 XX -0.011490 -0.012161 0.000000 -0.027179 0.000000 192 NI 9 YY -0.011477 -0.012156 0.000000 -0.027149 0.000000 193 NI 9 ZZ -0.011310 -0.011928 0.000000 -0.026532 0.000000 194 NI 9 XY 0.000000 0.000000 -0.000012 0.000000 0.000005 195 NI 9 XZ 0.000000 0.000000 0.000047 0.000000 -0.000058 196 NI 9 YZ -0.000049 -0.000014 0.000000 -0.000100 0.000000 26 27 28 29 30 -0.1924 -0.1877 -0.1701 -0.1692 -0.1580 A' A'' A' A'' A' 1 O 1 S -0.000019 0.000000 -0.000011 0.000000 0.000111 2 O 1 S -0.000179 0.000000 -0.000105 0.000000 0.000632 3 O 1 S 0.004213 0.000000 0.002454 0.000000 -0.012525 4 O 1 S -0.009102 0.000000 -0.005298 0.000000 0.026779 5 O 1 S 0.004214 0.000000 0.002516 0.000000 -0.013432 6 O 1 X 0.000000 -0.000074 0.000000 0.000060 0.000000 7 O 1 Y -0.000019 0.000000 -0.000025 0.000000 0.000036 8 O 1 Z 0.000424 0.000000 0.000185 0.000000 -0.001447 9 O 1 X 0.000000 0.000141 0.000000 -0.000092 0.000000 10 O 1 Y 0.000494 0.000000 0.000265 0.000000 -0.000761 11 O 1 Z -0.000157 0.000000 0.000053 0.000000 -0.000479 12 O 1 X 0.000000 -0.000794 0.000000 0.000616 0.000000 13 O 1 Y -0.000447 0.000000 -0.000184 0.000000 -0.000335 14 O 1 Z 0.001312 0.000000 0.000357 0.000000 -0.002717 15 O 1 XX 0.002047 0.000000 0.001193 0.000000 -0.006057 16 O 1 YY 0.002104 0.000000 0.001219 0.000000 -0.006188 17 O 1 ZZ 0.002046 0.000000 0.001191 0.000000 -0.006031 18 O 1 XY 0.000000 -0.000001 0.000000 0.000001 0.000000 19 O 1 XZ 0.000000 0.000001 0.000000 -0.000001 0.000000 20 O 1 YZ -0.000006 0.000000 -0.000001 0.000000 -0.000017 21 O XXX 0.000000 -0.000041 0.000000 0.000028 0.000000 22 O YYY -0.000058 0.000000 -0.000034 0.000000 0.000060 23 O ZZZ 0.000072 0.000000 0.000003 0.000000 -0.000042 24 O XXY -0.000036 0.000000 -0.000019 0.000000 0.000058 25 O XXZ 0.000028 0.000000 -0.000001 0.000000 -0.000008 26 O YYX 0.000000 -0.000013 0.000000 0.000009 0.000000 27 O YYZ 0.000032 0.000000 0.000003 0.000000 -0.000035 28 O ZZX 0.000000 -0.000019 0.000000 0.000013 0.000000 29 O ZZY -0.000042 0.000000 -0.000023 0.000000 0.000083 30 O XYZ 0.000000 -0.000002 0.000000 0.000002 0.000000 31 C 2 S 0.000008 0.000000 0.000005 0.000000 -0.000030 32 C 2 S 0.000000 0.000000 0.000002 0.000000 -0.000019 33 C 2 S 0.001570 0.000000 0.000887 0.000000 -0.001105 34 C 2 S -0.004054 0.000000 -0.002284 0.000000 0.003331 35 C 2 S 0.004211 0.000000 0.002092 0.000000 -0.003868 36 C 2 X 0.000000 -0.000044 0.000000 0.000038 0.000000 37 C 2 Y 0.000086 0.000000 0.000044 0.000000 -0.000333 38 C 2 Z 0.000020 0.000000 0.000021 0.000000 -0.000322 39 C 2 X 0.000000 0.000430 0.000000 -0.000344 0.000000 40 C 2 Y 0.000601 0.000000 0.000421 0.000000 -0.002294 41 C 2 Z 0.001519 0.000000 0.000630 0.000000 -0.005827 42 C 2 X 0.000000 0.003475 0.000000 -0.002878 0.000000 43 C 2 Y 0.004569 0.000000 0.002682 0.000000 -0.010427 44 C 2 Z -0.005790 0.000000 -0.002529 0.000000 0.018094 45 C 2 XX 0.000743 0.000000 0.000418 0.000000 -0.000483 46 C 2 YY 0.000672 0.000000 0.000390 0.000000 -0.000346 47 C 2 ZZ 0.000756 0.000000 0.000426 0.000000 -0.000512 48 C 2 XY 0.000000 0.000001 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000001 0.000000 -0.000002 0.000000 50 C 2 YZ 0.000005 0.000000 0.000005 0.000000 0.000024 51 C XXX 0.000000 -0.000040 0.000000 0.000033 0.000000 52 C YYY 0.000048 0.000000 0.000014 0.000000 0.000087 53 C ZZZ -0.000348 0.000000 -0.000149 0.000000 0.001202 54 C XXY 0.000019 0.000000 0.000004 0.000000 -0.000010 55 C XXZ -0.000126 0.000000 -0.000053 0.000000 0.000451 56 C YYX 0.000000 -0.000026 0.000000 0.000020 0.000000 57 C YYZ -0.000144 0.000000 -0.000067 0.000000 0.000482 58 C ZZX 0.000000 -0.000020 0.000000 0.000017 0.000000 59 C ZZY -0.000017 0.000000 -0.000008 0.000000 0.000125 60 C XYZ 0.000000 0.000005 0.000000 -0.000004 0.000000 61 N 3 S -0.000013 0.000005 -0.000007 -0.000004 0.000065 62 N 3 S 0.000028 -0.000037 0.000019 0.000029 0.000065 63 N 3 S -0.001736 0.001508 -0.001035 -0.001212 0.001738 64 N 3 S 0.004066 -0.003462 0.002414 0.002784 -0.004432 65 N 3 S -0.002869 0.002162 -0.001678 -0.001747 0.003352 66 N 3 X -0.000041 -0.000016 -0.000014 0.000012 0.000174 67 N 3 Y -0.000036 -0.000023 -0.000018 0.000021 0.000105 68 N 3 Z 0.000023 0.000013 0.000003 -0.000007 -0.000172 69 N 3 X 0.000342 -0.000003 0.000116 0.000017 -0.001271 70 N 3 Y -0.000098 0.000241 -0.000044 -0.000205 0.000341 71 N 3 Z -0.001077 0.000043 -0.000456 -0.000022 0.002974 72 N 3 X -0.002012 0.000257 -0.001020 -0.000237 0.005099 73 N 3 Y -0.000858 -0.001491 -0.000532 0.001256 0.002215 74 N 3 Z 0.002123 0.000303 0.000886 -0.000259 -0.006501 75 N 3 XX -0.000849 0.000751 -0.000505 -0.000603 0.000868 76 N 3 YY -0.000896 0.000745 -0.000533 -0.000599 0.000968 77 N 3 ZZ -0.000854 0.000736 -0.000508 -0.000591 0.000882 78 N 3 XY -0.000004 0.000007 0.000000 -0.000006 0.000028 79 N 3 XZ -0.000013 -0.000005 -0.000006 0.000004 0.000026 80 N 3 YZ 0.000011 -0.000005 0.000005 0.000004 -0.000032 81 N XXX -0.000073 -0.000014 -0.000027 0.000008 0.000264 82 N YYY -0.000044 -0.000054 -0.000028 0.000046 0.000049 83 N ZZZ 0.000240 -0.000008 0.000101 0.000004 -0.000644 84 N XXY 0.000017 -0.000026 0.000005 0.000022 -0.000050 85 N XXZ 0.000090 -0.000001 0.000039 0.000000 -0.000252 86 N YYX -0.000031 -0.000006 -0.000011 0.000004 0.000120 87 N YYZ 0.000111 -0.000001 0.000048 0.000000 -0.000294 88 N ZZX -0.000030 -0.000001 -0.000010 0.000000 0.000119 89 N ZZY 0.000002 -0.000026 0.000000 0.000022 -0.000021 90 N XYZ 0.000000 0.000003 0.000000 -0.000003 0.000009 91 N 4 S -0.000013 -0.000005 -0.000007 0.000004 0.000065 92 N 4 S 0.000028 0.000037 0.000019 -0.000029 0.000065 93 N 4 S -0.001736 -0.001508 -0.001035 0.001212 0.001738 94 N 4 S 0.004066 0.003462 0.002414 -0.002784 -0.004432 95 N 4 S -0.002869 -0.002162 -0.001678 0.001747 0.003352 96 N 4 X 0.000041 -0.000016 0.000014 0.000012 -0.000174 97 N 4 Y -0.000036 0.000023 -0.000018 -0.000021 0.000105 98 N 4 Z 0.000023 -0.000013 0.000003 0.000007 -0.000172 99 N 4 X -0.000342 -0.000003 -0.000116 0.000017 0.001271 100 N 4 Y -0.000098 -0.000241 -0.000044 0.000205 0.000341 101 N 4 Z -0.001077 -0.000043 -0.000456 0.000022 0.002974 102 N 4 X 0.002012 0.000257 0.001020 -0.000237 -0.005099 103 N 4 Y -0.000858 0.001491 -0.000532 -0.001256 0.002215 104 N 4 Z 0.002123 -0.000303 0.000886 0.000259 -0.006501 105 N 4 XX -0.000849 -0.000751 -0.000505 0.000603 0.000868 106 N 4 YY -0.000896 -0.000745 -0.000533 0.000599 0.000968 107 N 4 ZZ -0.000854 -0.000736 -0.000508 0.000591 0.000882 108 N 4 XY 0.000004 0.000007 0.000000 -0.000006 -0.000028 109 N 4 XZ 0.000013 -0.000005 0.000006 0.000004 -0.000026 110 N 4 YZ 0.000011 0.000005 0.000005 -0.000004 -0.000032 111 N XXX 0.000073 -0.000014 0.000027 0.000008 -0.000264 112 N YYY -0.000044 0.000054 -0.000028 -0.000046 0.000049 113 N ZZZ 0.000240 0.000008 0.000101 -0.000004 -0.000644 114 N XXY 0.000017 0.000026 0.000005 -0.000022 -0.000050 115 N XXZ 0.000090 0.000001 0.000039 0.000000 -0.000252 116 N YYX 0.000031 -0.000006 0.000011 0.000004 -0.000120 117 N YYZ 0.000111 0.000001 0.000048 0.000000 -0.000294 118 N ZZX 0.000030 -0.000001 0.000010 0.000000 -0.000119 119 N ZZY 0.000002 0.000026 0.000000 -0.000022 -0.000021 120 N XYZ 0.000000 0.000003 0.000000 -0.000003 -0.000009 121 H 5 S 0.000031 0.000025 0.000016 -0.000021 -0.000067 122 H 5 S -0.000244 -0.000306 -0.000158 0.000259 0.000392 123 H 5 S -0.000972 0.000424 -0.000388 -0.000376 0.003993 124 H 5 X 0.000012 -0.000014 0.000001 0.000012 -0.000077 125 H 5 Y 0.000012 -0.000003 0.000005 0.000002 -0.000049 126 H 5 Z 0.000003 0.000004 0.000002 -0.000003 0.000007 127 H 6 S 0.000031 -0.000025 0.000016 0.000021 -0.000067 128 H 6 S -0.000244 0.000306 -0.000158 -0.000259 0.000392 129 H 6 S -0.000972 -0.000424 -0.000388 0.000376 0.003993 130 H 6 X -0.000012 -0.000014 -0.000001 0.000012 0.000077 131 H 6 Y 0.000012 0.000003 0.000005 -0.000002 -0.000049 132 H 6 Z 0.000003 -0.000004 0.000002 0.000003 0.000007 133 H 7 S -0.000060 -0.000003 -0.000035 0.000003 0.000158 134 H 7 S 0.000607 0.000045 0.000363 -0.000039 -0.001129 135 H 7 S -0.000519 0.001210 -0.000311 -0.001038 0.001239 136 H 7 X -0.000001 -0.000003 0.000001 0.000002 0.000001 137 H 7 Y -0.000053 0.000003 -0.000031 -0.000003 0.000119 138 H 7 Z 0.000003 -0.000004 0.000002 0.000003 -0.000012 139 H 8 S -0.000060 0.000003 -0.000035 -0.000003 0.000158 140 H 8 S 0.000607 -0.000045 0.000363 0.000039 -0.001129 141 H 8 S -0.000519 -0.001210 -0.000311 0.001038 0.001239 142 H 8 X 0.000001 -0.000003 -0.000001 0.000002 -0.000001 143 H 8 Y -0.000053 -0.000003 -0.000031 0.000003 0.000119 144 H 8 Z 0.000003 0.000004 0.000002 -0.000003 -0.000012 145 NI 9 S -0.000022 0.000000 0.000032 0.000000 -0.003233 146 NI 9 S -0.000052 0.000000 0.000067 0.000000 -0.007588 147 NI 9 S -0.000045 0.000000 0.000112 0.000000 -0.006845 148 NI 9 S -0.000026 0.000000 0.000077 0.000000 -0.003981 149 NI 9 S 0.000601 0.000000 -0.000473 0.000000 0.086169 150 NI 9 S 0.000466 0.000000 -0.000633 0.000000 0.068428 151 NI 9 S -0.001800 0.000000 0.001118 0.000000 -0.258150 152 NI 9 S 0.010183 0.000000 0.000860 0.000000 1.440997 153 NI 9 S -0.057861 0.000000 0.000748 0.000000 -8.222859 154 NI 9 S 0.063377 0.000000 -0.002397 0.000000 9.056902 155 NI 9 X 0.000000 -0.000002 0.000000 0.000054 0.000000 156 NI 9 Y 0.000031 0.000000 -0.000035 0.000000 0.000063 157 NI 9 Z -0.000041 0.000000 -0.000049 0.000000 0.000100 158 NI 9 X 0.000000 -0.000003 0.000000 0.000074 0.000000 159 NI 9 Y 0.000043 0.000000 -0.000049 0.000000 0.000092 160 NI 9 Z -0.000057 0.000000 -0.000068 0.000000 0.000145 161 NI 9 X 0.000000 0.000000 0.000000 0.000011 0.000000 162 NI 9 Y 0.000007 0.000000 -0.000007 0.000000 0.000001 163 NI 9 Z -0.000008 0.000000 -0.000010 0.000000 0.000003 164 NI 9 X 0.000000 0.000003 0.000000 -0.000125 0.000000 165 NI 9 Y -0.000075 0.000000 0.000082 0.000000 -0.000116 166 NI 9 Z 0.000095 0.000000 0.000113 0.000000 -0.000187 167 NI 9 X 0.000000 0.000010 0.000000 -0.000297 0.000000 168 NI 9 Y -0.000165 0.000000 0.000197 0.000000 -0.000458 169 NI 9 Z 0.000231 0.000000 0.000280 0.000000 -0.000708 170 NI 9 X 0.000000 0.000006 0.000000 0.000040 0.000000 171 NI 9 Y 0.000007 0.000000 -0.000031 0.000000 0.000365 172 NI 9 Z -0.000034 0.000000 -0.000060 0.000000 0.000534 173 NI 9 X 0.000000 0.000029 0.000000 -0.000225 0.000000 174 NI 9 Y -0.000086 0.000000 0.000153 0.000000 -0.000952 175 NI 9 Z 0.000205 0.000000 0.000242 0.000000 -0.001493 176 NI 9 X 0.000000 -0.000134 0.000000 0.002171 0.000000 177 NI 9 Y 0.001170 0.000000 -0.001435 0.000000 0.003493 178 NI 9 Z -0.001712 0.000000 -0.002024 0.000000 0.005555 179 NI 9 XX 0.000441 0.000000 0.610947 0.000000 -0.062309 180 NI 9 YY 0.599052 0.000000 -0.268865 0.000000 0.363942 181 NI 9 ZZ -0.595514 0.000000 -0.342124 0.000000 0.254131 182 NI 9 XY 0.000000 0.525502 0.000000 0.447018 0.000000 183 NI 9 XZ 0.000000 -0.454156 0.000000 0.517445 0.000000 184 NI 9 YZ 0.093222 0.000000 -0.305879 0.000000 -0.484623 185 NI 9 XX 0.005385 0.000000 0.328073 0.000000 0.694823 186 NI 9 YY 0.319358 0.000000 -0.144349 0.000000 0.920625 187 NI 9 ZZ -0.307231 0.000000 -0.183917 0.000000 0.862486 188 NI 9 XY 0.000000 0.276301 0.000000 0.240977 0.000000 189 NI 9 XZ 0.000000 -0.238766 0.000000 0.278916 0.000000 190 NI 9 YZ 0.048997 0.000000 -0.165456 0.000000 -0.257638 191 NI 9 XX -0.014646 0.000000 0.216032 0.000000 -2.110790 192 NI 9 YY 0.180172 0.000000 -0.094679 0.000000 -1.965139 193 NI 9 ZZ -0.208101 0.000000 -0.120335 0.000000 -2.003700 194 NI 9 XY 0.000000 0.173139 0.000000 0.158815 0.000000 195 NI 9 XZ 0.000000 -0.149409 0.000000 0.183556 0.000000 196 NI 9 YZ 0.030406 0.000000 -0.108705 0.000000 -0.165688 31 32 33 34 35 -0.0957 0.0070 0.0483 0.0483 0.0491 A' A' A' A'' A' 1 O 1 S 0.000183 0.009929 -0.000505 0.000000 -0.001042 2 O 1 S 0.000946 0.019913 -0.002385 0.000000 -0.004688 3 O 1 S -0.017763 -0.080523 0.042498 0.000000 0.081361 4 O 1 S 0.037818 0.104378 -0.090093 0.000000 -0.172163 5 O 1 S -0.019848 -0.100521 0.053493 0.000000 0.102230 6 O 1 X 0.000000 0.000000 0.000000 -0.002272 0.000000 7 O 1 Y 0.000149 -0.015342 -0.002608 0.000000 0.003107 8 O 1 Z -0.001580 0.040244 0.001433 0.000000 0.031499 9 O 1 X 0.000000 0.000000 0.000000 -0.000453 0.000000 10 O 1 Y -0.001006 -0.010572 0.001550 0.000000 0.006976 11 O 1 Z -0.001416 0.031922 0.002357 0.000000 0.016058 12 O 1 X 0.000000 0.000000 0.000000 -0.008769 0.000000 13 O 1 Y -0.000733 -0.008084 -0.001370 0.000000 0.011464 14 O 1 Z -0.001448 0.036980 -0.001927 0.000000 0.055836 15 O 1 XX -0.008574 -0.034098 0.020447 0.000000 0.039079 16 O 1 YY -0.008738 -0.037477 0.020866 0.000000 0.039650 17 O 1 ZZ -0.008532 -0.035311 0.020344 0.000000 0.039368 18 O 1 XY 0.000000 0.000000 0.000000 -0.000059 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000034 0.000000 20 O 1 YZ -0.000033 -0.000636 0.000096 0.000000 -0.000921 21 O XXX 0.000000 0.000000 0.000000 -0.000241 0.000000 22 O YYY 0.000095 -0.000380 -0.000301 0.000000 -0.000299 23 O ZZZ 0.000162 0.000163 -0.000495 0.000000 0.001204 24 O XXY 0.000078 -0.000452 -0.000188 0.000000 -0.000240 25 O XXZ 0.000085 0.000053 -0.000246 0.000000 0.000499 26 O YYX 0.000000 0.000000 0.000000 -0.000088 0.000000 27 O YYZ 0.000040 -0.000811 -0.000134 0.000000 0.000325 28 O ZZX 0.000000 0.000000 0.000000 -0.000122 0.000000 29 O ZZY 0.000117 -0.000213 -0.000278 0.000000 -0.000182 30 O XYZ 0.000000 0.000000 0.000000 -0.000014 0.000000 31 C 2 S -0.000050 -0.008144 0.000069 0.000000 0.000210 32 C 2 S -0.000041 -0.011095 0.000020 0.000000 0.000208 33 C 2 S -0.001711 -0.285150 0.010586 0.000000 0.004095 34 C 2 S 0.005079 0.763064 -0.027455 0.000000 -0.011990 35 C 2 S -0.004649 -0.736522 0.021454 0.000000 -0.006501 36 C 2 X 0.000000 0.000000 0.000000 0.000172 0.000000 37 C 2 Y -0.000434 0.005847 0.001420 0.000000 -0.010924 38 C 2 Z -0.000606 -0.062088 0.004227 0.000000 -0.036193 39 C 2 X 0.000000 0.000000 0.000000 0.004160 0.000000 40 C 2 Y -0.003646 0.037994 0.012481 0.000000 0.003271 41 C 2 Z -0.007179 -0.082404 0.014553 0.000000 -0.012825 42 C 2 X 0.000000 0.000000 0.000000 0.035878 0.000000 43 C 2 Y -0.015883 -0.168402 0.058358 0.000000 0.073680 44 C 2 Z 0.021823 0.070505 -0.042738 0.000000 -0.177596 45 C 2 XX -0.000756 -0.130016 0.005658 0.000000 0.004034 46 C 2 YY -0.000627 -0.150665 0.004120 0.000000 -0.001463 47 C 2 ZZ -0.000763 -0.128648 0.004864 0.000000 0.002142 48 C 2 XY 0.000000 0.000000 0.000000 0.000269 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 -0.000083 0.000000 50 C 2 YZ 0.000010 0.003160 0.000432 0.000000 -0.001100 51 C XXX 0.000000 0.000000 0.000000 -0.000253 0.000000 52 C YYY 0.000209 -0.001990 -0.000646 0.000000 -0.000182 53 C ZZZ 0.001439 0.005538 -0.002426 0.000000 -0.004405 54 C XXY 0.000014 -0.003769 -0.000203 0.000000 0.000177 55 C XXZ 0.000538 0.001355 -0.000889 0.000000 -0.001769 56 C YYX 0.000000 0.000000 0.000000 -0.000085 0.000000 57 C YYZ 0.000596 0.001586 -0.000997 0.000000 -0.001351 58 C ZZX 0.000000 0.000000 0.000000 -0.000059 0.000000 59 C ZZY 0.000168 -0.001212 -0.000410 0.000000 -0.000740 60 C XYZ 0.000000 0.000000 0.000000 0.000016 0.000000 61 N 3 S 0.000124 0.035922 -0.000019 -0.000406 -0.000134 62 N 3 S 0.000158 0.072087 0.000455 -0.001361 0.000131 63 N 3 S 0.002007 -0.377845 -0.016462 0.022271 -0.013138 64 N 3 S -0.005449 0.615838 0.037918 -0.047987 0.031696 65 N 3 S 0.003892 -0.841419 -0.030750 0.037657 -0.030106 66 N 3 X 0.000288 0.037671 -0.001809 -0.002877 -0.003287 67 N 3 Y 0.000121 -0.098400 -0.005206 -0.000504 -0.008739 68 N 3 Z -0.000267 0.015450 0.000624 0.000694 0.020623 69 N 3 X -0.001680 -0.022556 0.002555 0.000513 0.009692 70 N 3 Y 0.000255 -0.008222 -0.000385 0.003393 -0.002042 71 N 3 Z 0.003165 -0.002019 -0.005585 0.000815 -0.006518 72 N 3 X 0.007389 0.224326 -0.027792 -0.010704 -0.052316 73 N 3 Y 0.003606 -0.409024 -0.031958 -0.021271 -0.059255 74 N 3 Z -0.007451 0.061668 0.015666 0.005305 0.088812 75 N 3 XX 0.001014 -0.176936 -0.008242 0.010862 -0.007200 76 N 3 YY 0.001162 -0.167012 -0.008212 0.010758 -0.005808 77 N 3 ZZ 0.001027 -0.176150 -0.007932 0.010737 -0.006917 78 N 3 XY 0.000044 0.004626 -0.000081 -0.000069 -0.000950 79 N 3 XZ 0.000017 -0.003889 0.000166 0.000007 -0.001803 80 N 3 YZ -0.000043 -0.000949 0.000009 -0.000017 0.001206 81 N XXX 0.000352 0.007940 -0.000749 -0.000549 -0.002094 82 N YYY 0.000112 -0.008886 -0.001093 -0.000774 -0.001444 83 N ZZZ -0.000681 0.001303 0.001203 -0.000090 0.004387 84 N XXY -0.000044 -0.007065 -0.000253 -0.000350 -0.000243 85 N XXZ -0.000270 0.000898 0.000482 -0.000016 0.001780 86 N YYX 0.000162 0.002759 -0.000389 -0.000273 -0.000991 87 N YYZ -0.000319 0.000871 0.000603 -0.000002 0.002292 88 N ZZX 0.000161 0.002559 -0.000316 -0.000217 -0.001178 89 N ZZY -0.000007 -0.004617 -0.000321 -0.000336 -0.000432 90 N XYZ 0.000014 0.000340 -0.000013 0.000011 0.000042 91 N 4 S 0.000124 0.035922 -0.000019 0.000406 -0.000134 92 N 4 S 0.000158 0.072087 0.000455 0.001361 0.000131 93 N 4 S 0.002007 -0.377845 -0.016462 -0.022271 -0.013138 94 N 4 S -0.005449 0.615838 0.037918 0.047987 0.031696 95 N 4 S 0.003892 -0.841419 -0.030750 -0.037657 -0.030106 96 N 4 X -0.000288 -0.037671 0.001809 -0.002877 0.003287 97 N 4 Y 0.000121 -0.098400 -0.005206 0.000504 -0.008739 98 N 4 Z -0.000267 0.015450 0.000624 -0.000694 0.020623 99 N 4 X 0.001680 0.022556 -0.002555 0.000513 -0.009692 100 N 4 Y 0.000255 -0.008222 -0.000385 -0.003393 -0.002042 101 N 4 Z 0.003165 -0.002019 -0.005585 -0.000815 -0.006518 102 N 4 X -0.007389 -0.224326 0.027792 -0.010704 0.052316 103 N 4 Y 0.003606 -0.409024 -0.031958 0.021271 -0.059255 104 N 4 Z -0.007451 0.061668 0.015666 -0.005305 0.088812 105 N 4 XX 0.001014 -0.176936 -0.008242 -0.010862 -0.007200 106 N 4 YY 0.001162 -0.167012 -0.008212 -0.010758 -0.005808 107 N 4 ZZ 0.001027 -0.176150 -0.007932 -0.010737 -0.006917 108 N 4 XY -0.000044 -0.004626 0.000081 -0.000069 0.000950 109 N 4 XZ -0.000017 0.003889 -0.000166 0.000007 0.001803 110 N 4 YZ -0.000043 -0.000949 0.000009 0.000017 0.001206 111 N XXX -0.000352 -0.007940 0.000749 -0.000549 0.002094 112 N YYY 0.000112 -0.008886 -0.001093 0.000774 -0.001444 113 N ZZZ -0.000681 0.001303 0.001203 0.000090 0.004387 114 N XXY -0.000044 -0.007065 -0.000253 0.000350 -0.000243 115 N XXZ -0.000270 0.000898 0.000482 0.000016 0.001780 116 N YYX -0.000162 -0.002759 0.000389 -0.000273 0.000991 117 N YYZ -0.000319 0.000871 0.000603 0.000002 0.002292 118 N ZZX -0.000161 -0.002559 0.000316 -0.000217 0.001178 119 N ZZY -0.000007 -0.004617 -0.000321 0.000336 -0.000432 120 N XYZ -0.000014 -0.000340 0.000013 0.000011 -0.000042 121 H 5 S -0.000056 0.026751 0.000005 -0.000013 0.000669 122 H 5 S 0.000531 0.053869 -0.002808 -0.003187 -0.002328 123 H 5 S 0.006457 0.335893 -0.039377 -0.024154 -0.104621 124 H 5 X -0.000112 -0.006989 0.000417 0.000258 0.001605 125 H 5 Y -0.000082 -0.008333 0.000200 0.000249 0.001037 126 H 5 Z 0.000021 0.004257 -0.000202 -0.000124 0.000621 127 H 6 S -0.000056 0.026751 0.000005 0.000013 0.000669 128 H 6 S 0.000531 0.053869 -0.002808 0.003187 -0.002328 129 H 6 S 0.006457 0.335893 -0.039377 0.024154 -0.104621 130 H 6 X 0.000112 0.006989 -0.000417 0.000258 -0.001605 131 H 6 Y -0.000082 -0.008333 0.000200 -0.000249 0.001037 132 H 6 Z 0.000021 0.004257 -0.000202 0.000124 0.000621 133 H 7 S 0.000248 0.020498 -0.000450 -0.000402 0.001197 134 H 7 S -0.001618 0.043919 0.005728 0.000986 0.014613 135 H 7 S 0.002079 1.081031 0.031653 0.011240 0.076448 136 H 7 X 0.000003 0.005616 0.000053 -0.000068 -0.000045 137 H 7 Y 0.000183 0.024522 0.000155 -0.000129 0.000677 138 H 7 Z -0.000025 -0.001576 -0.000023 -0.000001 0.001406 139 H 8 S 0.000248 0.020498 -0.000450 0.000402 0.001197 140 H 8 S -0.001618 0.043919 0.005728 -0.000986 0.014613 141 H 8 S 0.002079 1.081031 0.031653 -0.011240 0.076448 142 H 8 X -0.000003 -0.005616 -0.000053 -0.000068 0.000045 143 H 8 Y 0.000183 0.024522 0.000155 0.000129 0.000677 144 H 8 Z -0.000025 -0.001576 -0.000023 0.000001 0.001406 145 NI 9 S -0.003940 0.000049 0.000074 0.000000 0.000011 146 NI 9 S -0.009440 0.000081 0.000145 0.000000 0.000029 147 NI 9 S -0.007165 0.000295 0.000316 0.000000 -0.000001 148 NI 9 S -0.003849 0.000201 0.000208 0.000000 -0.000005 149 NI 9 S 0.114484 0.000278 -0.000642 0.000000 -0.000473 150 NI 9 S 0.083836 -0.001040 -0.001575 0.000000 -0.000228 151 NI 9 S -0.349760 -0.001720 0.001393 0.000000 0.001581 152 NI 9 S 2.200793 0.079526 0.021391 0.000000 -0.022366 153 NI 9 S -12.265670 -0.381361 -0.087771 0.000000 0.115150 154 NI 9 S 13.397677 0.415853 0.078829 0.000000 -0.129755 155 NI 9 X 0.000000 0.000000 0.000000 0.025096 0.000000 156 NI 9 Y 0.000124 0.000108 0.021286 0.000000 -0.013478 157 NI 9 Z 0.000171 -0.000495 0.013412 0.000000 0.021102 158 NI 9 X 0.000000 0.000000 0.000000 0.035211 0.000000 159 NI 9 Y 0.000180 0.000161 0.029847 0.000000 -0.018896 160 NI 9 Z 0.000248 -0.000734 0.018811 0.000000 0.029591 161 NI 9 X 0.000000 0.000000 0.000000 0.003745 0.000000 162 NI 9 Y 0.000003 -0.000009 0.003255 0.000000 -0.002120 163 NI 9 Z 0.000003 0.000034 0.002008 0.000000 0.003258 164 NI 9 X 0.000000 0.000000 0.000000 -0.054935 0.000000 165 NI 9 Y -0.000223 -0.000169 -0.046833 0.000000 0.029882 166 NI 9 Z -0.000307 0.000788 -0.029357 0.000000 -0.046562 167 NI 9 X 0.000000 0.000000 0.000000 -0.155349 0.000000 168 NI 9 Y -0.000881 -0.000869 -0.131592 0.000000 0.083651 169 NI 9 Z -0.001220 0.003875 -0.082796 0.000000 -0.130764 170 NI 9 X 0.000000 0.000000 0.000000 0.066542 0.000000 171 NI 9 Y 0.000633 0.000819 0.056345 0.000000 -0.038182 172 NI 9 Z 0.000915 -0.003369 0.034237 0.000000 0.057780 173 NI 9 X 0.000000 0.000000 0.000000 -0.176190 0.000000 174 NI 9 Y -0.001912 -0.001894 -0.146262 0.000000 0.094510 175 NI 9 Z -0.002712 0.008169 -0.091243 0.000000 -0.146446 176 NI 9 X 0.000000 0.000000 0.000000 1.113704 0.000000 177 NI 9 Y 0.006922 0.006035 0.938997 0.000000 -0.592500 178 NI 9 Z 0.009616 -0.027465 0.592850 0.000000 0.929366 179 NI 9 XX 0.461416 0.004628 0.003213 0.000000 -0.001045 180 NI 9 YY 0.133630 0.005077 0.001538 0.000000 -0.000111 181 NI 9 ZZ 0.223115 0.004278 0.001272 0.000000 -0.003411 182 NI 9 XY 0.000000 0.000000 0.000000 -0.001291 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 -0.001683 0.000000 184 NI 9 YZ 0.365565 -0.000336 -0.002422 0.000000 -0.000468 185 NI 9 XX 1.328335 0.033904 0.009749 0.000000 -0.009923 186 NI 9 YY 1.156381 0.034123 0.008424 0.000000 -0.009190 187 NI 9 ZZ 1.203908 0.033482 0.008223 0.000000 -0.011698 188 NI 9 XY 0.000000 0.000000 0.000000 -0.000975 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 -0.001284 0.000000 190 NI 9 YZ 0.193924 -0.000117 -0.001806 0.000000 -0.000384 191 NI 9 XX -2.959241 -0.105847 -0.023514 0.000000 0.031361 192 NI 9 YY -3.081069 -0.105610 -0.021410 0.000000 0.029932 193 NI 9 ZZ -3.048734 -0.104727 -0.021228 0.000000 0.034063 194 NI 9 XY 0.000000 0.000000 0.000000 0.001354 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.001847 0.000000 196 NI 9 YZ 0.137705 -0.000540 0.002344 0.000000 0.000613 36 37 38 39 40 0.0556 0.0565 0.0673 0.0976 0.1783 A' A'' A' A'' A' 1 O 1 S 0.001647 0.000000 0.003506 0.000000 0.017932 2 O 1 S 0.004156 0.000000 0.011013 0.000000 0.046533 3 O 1 S -0.035974 0.000000 -0.144573 0.000000 -0.411925 4 O 1 S 0.068585 0.000000 0.290945 0.000000 0.788366 5 O 1 S -0.054195 0.000000 -0.198642 0.000000 -0.747872 6 O 1 X 0.000000 0.088036 0.000000 -0.001709 0.000000 7 O 1 Y -0.083242 0.000000 0.049732 0.000000 0.033572 8 O 1 Z -0.264531 0.000000 -0.017750 0.000000 -0.075873 9 O 1 X 0.000000 0.105076 0.000000 0.010035 0.000000 10 O 1 Y -0.054634 0.000000 0.034108 0.000000 -0.010834 11 O 1 Z -0.189415 0.000000 -0.011674 0.000000 -0.000683 12 O 1 X 0.000000 -0.036769 0.000000 -0.022461 0.000000 13 O 1 Y -0.143618 0.000000 0.041772 0.000000 -0.018751 14 O 1 Z -0.383403 0.000000 -0.007310 0.000000 -0.193265 15 O 1 XX -0.016831 0.000000 -0.068558 0.000000 -0.187822 16 O 1 YY -0.012083 0.000000 -0.072246 0.000000 -0.191662 17 O 1 ZZ -0.021671 0.000000 -0.069415 0.000000 -0.191638 18 O 1 XY 0.000000 -0.000264 0.000000 -0.005372 0.000000 19 O 1 XZ 0.000000 0.000080 0.000000 0.002434 0.000000 20 O 1 YZ 0.010221 0.000000 0.000682 0.000000 -0.002527 21 O XXX 0.000000 -0.007375 0.000000 -0.001763 0.000000 22 O YYY 0.000410 0.000000 -0.001648 0.000000 0.006104 23 O ZZZ -0.003411 0.000000 0.000399 0.000000 -0.008787 24 O XXY -0.000814 0.000000 -0.000475 0.000000 0.001273 25 O XXZ -0.001674 0.000000 0.000191 0.000000 -0.003488 26 O YYX 0.000000 -0.003296 0.000000 -0.002401 0.000000 27 O YYZ 0.001857 0.000000 -0.000018 0.000000 -0.006341 28 O ZZX 0.000000 -0.003117 0.000000 -0.001228 0.000000 29 O ZZY -0.003121 0.000000 -0.000672 0.000000 0.003595 30 O XYZ 0.000000 0.000139 0.000000 0.000500 0.000000 31 C 2 S -0.002195 0.000000 -0.006251 0.000000 0.034276 32 C 2 S -0.003639 0.000000 -0.009934 0.000000 0.058619 33 C 2 S 0.038218 0.000000 -0.063191 0.000000 -0.165413 34 C 2 S -0.091659 0.000000 0.185552 0.000000 0.216108 35 C 2 S 0.308566 0.000000 0.244863 0.000000 -3.134173 36 C 2 X 0.000000 -0.089194 0.000000 -0.092232 0.000000 37 C 2 Y 0.137762 0.000000 0.041638 0.000000 -0.115404 38 C 2 Z 0.458190 0.000000 -0.025725 0.000000 -0.008519 39 C 2 X 0.000000 -0.101417 0.000000 -0.073804 0.000000 40 C 2 Y 0.206724 0.000000 0.008713 0.000000 -0.598750 41 C 2 Z 0.599889 0.000000 -0.027420 0.000000 -0.157040 42 C 2 X 0.000000 0.874867 0.000000 0.462243 0.000000 43 C 2 Y 0.173719 0.000000 -0.201890 0.000000 -1.289095 44 C 2 Z 0.403528 0.000000 0.023873 0.000000 1.424716 45 C 2 XX 0.015346 0.000000 -0.066981 0.000000 -0.039785 46 C 2 YY 0.026175 0.000000 -0.005723 0.000000 -0.071062 47 C 2 ZZ 0.011324 0.000000 -0.025614 0.000000 -0.074102 48 C 2 XY 0.000000 -0.008544 0.000000 0.018352 0.000000 49 C 2 XZ 0.000000 0.006602 0.000000 -0.002439 0.000000 50 C 2 YZ 0.020938 0.000000 -0.009024 0.000000 -0.000261 51 C XXX 0.000000 -0.001971 0.000000 -0.011366 0.000000 52 C YYY -0.012631 0.000000 0.006052 0.000000 0.053906 53 C ZZZ -0.034870 0.000000 0.001357 0.000000 0.037870 54 C XXY -0.005431 0.000000 0.000342 0.000000 0.016052 55 C XXZ -0.012337 0.000000 0.001365 0.000000 0.014885 56 C YYX 0.000000 -0.000127 0.000000 0.007554 0.000000 57 C YYZ -0.015748 0.000000 -0.002009 0.000000 0.008921 58 C ZZX 0.000000 -0.002075 0.000000 0.000131 0.000000 59 C ZZY -0.005114 0.000000 0.002024 0.000000 0.026081 60 C XYZ 0.000000 0.000669 0.000000 -0.002999 0.000000 61 N 3 S 0.001548 0.031076 0.017535 0.007516 -0.013906 62 N 3 S 0.006013 0.063711 0.034896 0.011914 -0.045200 63 N 3 S -0.108575 -0.361200 -0.165536 0.036688 0.686135 64 N 3 S 0.233786 0.610100 0.255635 -0.131864 -1.467097 65 N 3 S -0.183870 -0.799984 -0.389609 0.010604 1.352654 66 N 3 X -0.014418 0.117763 0.079598 -0.121431 0.048616 67 N 3 Y -0.042395 -0.056270 0.151073 -0.147477 -0.037807 68 N 3 Z -0.166660 -0.015300 -0.037804 0.040275 -0.071579 69 N 3 X -0.022125 -0.011877 0.002650 -0.032305 -0.115467 70 N 3 Y -0.008190 -0.001728 0.011598 0.021146 -0.012613 71 N 3 Z -0.091678 -0.009521 -0.004103 -0.003919 -0.085340 72 N 3 X -0.062444 0.495443 0.345175 -0.605404 1.364938 73 N 3 Y -0.102376 -0.281820 0.747183 -0.916384 -0.428616 74 N 3 Z -0.370354 -0.017559 -0.186557 0.238971 -0.046026 75 N 3 XX -0.051930 -0.166728 -0.061170 0.015755 0.311450 76 N 3 YY -0.059140 -0.159260 -0.085019 0.031501 0.344917 77 N 3 ZZ -0.046292 -0.171210 -0.077924 0.017783 0.332056 78 N 3 XY 0.006399 0.002187 0.006762 -0.011240 0.014715 79 N 3 XZ 0.021304 -0.001227 -0.004231 0.002721 -0.002687 80 N 3 YZ -0.011703 -0.003095 0.001095 -0.002384 -0.004628 81 N XXX 0.000525 0.014728 0.009515 -0.012374 0.031481 82 N YYY -0.004869 -0.003955 0.021287 -0.023091 -0.006578 83 N ZZZ -0.007653 -0.000980 -0.005087 0.005939 0.010256 84 N XXY -0.001636 -0.005056 0.007861 -0.012526 -0.000618 85 N XXZ -0.002888 0.000236 -0.001089 0.003177 0.000384 86 N YYX -0.000742 0.007298 0.005457 -0.007218 0.016704 87 N YYZ -0.005341 -0.000959 -0.003038 0.003489 0.002808 88 N ZZX 0.002584 0.007581 0.003926 -0.004365 0.015605 89 N ZZY -0.001518 -0.003575 0.008893 -0.010899 -0.002336 90 N XYZ -0.001049 0.000710 -0.000092 0.000318 0.001173 91 N 4 S 0.001548 -0.031076 0.017535 -0.007516 -0.013906 92 N 4 S 0.006013 -0.063711 0.034896 -0.011914 -0.045200 93 N 4 S -0.108575 0.361200 -0.165536 -0.036688 0.686135 94 N 4 S 0.233786 -0.610100 0.255635 0.131864 -1.467097 95 N 4 S -0.183870 0.799984 -0.389609 -0.010604 1.352654 96 N 4 X 0.014418 0.117763 -0.079598 -0.121431 -0.048616 97 N 4 Y -0.042395 0.056270 0.151073 0.147477 -0.037807 98 N 4 Z -0.166660 0.015300 -0.037804 -0.040275 -0.071579 99 N 4 X 0.022125 -0.011877 -0.002650 -0.032305 0.115467 100 N 4 Y -0.008190 0.001728 0.011598 -0.021146 -0.012613 101 N 4 Z -0.091678 0.009521 -0.004103 0.003919 -0.085340 102 N 4 X 0.062444 0.495443 -0.345175 -0.605404 -1.364938 103 N 4 Y -0.102376 0.281820 0.747183 0.916384 -0.428616 104 N 4 Z -0.370354 0.017559 -0.186557 -0.238971 -0.046026 105 N 4 XX -0.051930 0.166728 -0.061170 -0.015755 0.311450 106 N 4 YY -0.059140 0.159260 -0.085019 -0.031501 0.344917 107 N 4 ZZ -0.046292 0.171210 -0.077924 -0.017783 0.332056 108 N 4 XY -0.006399 0.002187 -0.006762 -0.011240 -0.014715 109 N 4 XZ -0.021304 -0.001227 0.004231 0.002721 0.002687 110 N 4 YZ -0.011703 0.003095 0.001095 0.002384 -0.004628 111 N XXX -0.000525 0.014728 -0.009515 -0.012374 -0.031481 112 N YYY -0.004869 0.003955 0.021287 0.023091 -0.006578 113 N ZZZ -0.007653 0.000980 -0.005087 -0.005939 0.010256 114 N XXY -0.001636 0.005056 0.007861 0.012526 -0.000618 115 N XXZ -0.002888 -0.000236 -0.001089 -0.003177 0.000384 116 N YYX 0.000742 0.007298 -0.005457 -0.007218 -0.016704 117 N YYZ -0.005341 0.000959 -0.003038 -0.003489 0.002808 118 N ZZX -0.002584 0.007581 -0.003926 -0.004365 -0.015605 119 N ZZY -0.001518 0.003575 0.008893 0.010899 -0.002336 120 N XYZ 0.001049 0.000710 0.000092 0.000318 -0.001173 121 H 5 S -0.008450 0.015463 0.029913 -0.013046 -0.010432 122 H 5 S -0.026697 -0.024076 0.068755 -0.106843 0.080677 123 H 5 S 0.033654 1.175656 1.448579 -1.401555 0.392728 124 H 5 X -0.002944 -0.018301 -0.022802 0.013431 0.012171 125 H 5 Y -0.005424 -0.012639 -0.006736 0.006722 -0.013139 126 H 5 Z -0.011003 0.006204 0.006363 -0.004663 0.002329 127 H 6 S -0.008450 -0.015463 0.029913 0.013046 -0.010432 128 H 6 S -0.026697 0.024076 0.068755 0.106843 0.080677 129 H 6 S 0.033654 -1.175656 1.448579 1.401555 0.392728 130 H 6 X 0.002944 -0.018301 0.022802 0.013431 -0.012171 131 H 6 Y -0.005424 0.012639 -0.006736 -0.006722 -0.013139 132 H 6 Z -0.011003 -0.006204 0.006363 0.004663 0.002329 133 H 7 S -0.014903 0.029923 -0.007162 0.021442 0.025060 134 H 7 S -0.045051 0.015655 -0.057895 0.066476 0.129334 135 H 7 S 0.112567 1.084995 -1.005491 1.701631 0.283756 136 H 7 X 0.001208 -0.001536 0.001966 -0.009570 0.011862 137 H 7 Y 0.001349 0.020048 -0.010452 0.020783 -0.003149 138 H 7 Z -0.014433 -0.002949 0.000389 -0.001847 -0.001700 139 H 8 S -0.014903 -0.029923 -0.007162 -0.021442 0.025060 140 H 8 S -0.045051 -0.015655 -0.057895 -0.066476 0.129334 141 H 8 S 0.112567 -1.084995 -1.005491 -1.701631 0.283756 142 H 8 X -0.001208 -0.001536 -0.001966 -0.009570 -0.011862 143 H 8 Y 0.001349 -0.020048 -0.010452 -0.020783 -0.003149 144 H 8 Z -0.014433 0.002949 0.000389 0.001847 -0.001700 145 NI 9 S 0.000016 0.000000 0.000079 0.000000 0.000773 146 NI 9 S 0.000029 0.000000 0.000116 0.000000 0.000936 147 NI 9 S 0.000075 0.000000 0.000570 0.000000 0.006773 148 NI 9 S 0.000050 0.000000 0.000394 0.000000 0.004745 149 NI 9 S -0.000072 0.000000 0.001218 0.000000 0.021574 150 NI 9 S -0.000333 0.000000 -0.001683 0.000000 -0.016622 151 NI 9 S 0.000110 0.000000 -0.005443 0.000000 -0.085661 152 NI 9 S -0.002345 0.000000 0.163098 0.000000 1.886543 153 NI 9 S 0.012451 0.000000 -0.791632 0.000000 -9.252601 154 NI 9 S -0.021189 0.000000 0.856650 0.000000 9.865346 155 NI 9 X 0.000000 0.000419 0.000000 -0.000321 0.000000 156 NI 9 Y -0.001389 0.000000 -0.000408 0.000000 -0.000465 157 NI 9 Z 0.001827 0.000000 0.002017 0.000000 0.002305 158 NI 9 X 0.000000 0.000580 0.000000 -0.000425 0.000000 159 NI 9 Y -0.001935 0.000000 -0.000561 0.000000 -0.000580 160 NI 9 Z 0.002556 0.000000 0.002766 0.000000 0.002877 161 NI 9 X 0.000000 0.000085 0.000000 -0.000120 0.000000 162 NI 9 Y -0.000255 0.000000 -0.000100 0.000000 -0.000283 163 NI 9 Z 0.000300 0.000000 0.000484 0.000000 0.001364 164 NI 9 X 0.000000 -0.000981 0.000000 0.000903 0.000000 165 NI 9 Y 0.003182 0.000000 0.001008 0.000000 0.001621 166 NI 9 Z -0.004085 0.000000 -0.004925 0.000000 -0.007900 167 NI 9 X 0.000000 -0.002429 0.000000 0.001452 0.000000 168 NI 9 Y 0.008342 0.000000 0.002305 0.000000 0.001375 169 NI 9 Z -0.011193 0.000000 -0.011204 0.000000 -0.006791 170 NI 9 X 0.000000 0.000695 0.000000 0.000512 0.000000 171 NI 9 Y -0.003199 0.000000 -0.000654 0.000000 0.002522 172 NI 9 Z 0.004645 0.000000 0.002193 0.000000 -0.013274 173 NI 9 X 0.000000 -0.001987 0.000000 -0.001021 0.000000 174 NI 9 Y 0.008008 0.000000 0.001494 0.000000 -0.006531 175 NI 9 Z -0.011590 0.000000 -0.006184 0.000000 0.033157 176 NI 9 X 0.000000 0.017483 0.000000 -0.010273 0.000000 177 NI 9 Y -0.059030 0.000000 -0.016125 0.000000 -0.008184 178 NI 9 Z 0.079019 0.000000 0.079539 0.000000 0.040545 179 NI 9 XX 0.001073 0.000000 0.011333 0.000000 0.157342 180 NI 9 YY 0.001082 0.000000 0.011796 0.000000 0.158716 181 NI 9 ZZ 0.000059 0.000000 0.010412 0.000000 0.150131 182 NI 9 XY 0.000000 -0.000007 0.000000 -0.000072 0.000000 183 NI 9 XZ 0.000000 -0.000016 0.000000 0.000456 0.000000 184 NI 9 YZ 0.000370 0.000000 -0.000311 0.000000 0.000049 185 NI 9 XX 0.000012 0.000000 0.072112 0.000000 0.869890 186 NI 9 YY 0.000001 0.000000 0.072368 0.000000 0.870380 187 NI 9 ZZ -0.000822 0.000000 0.071189 0.000000 0.862602 188 NI 9 XY 0.000000 -0.000001 0.000000 -0.000071 0.000000 189 NI 9 XZ 0.000000 -0.000018 0.000000 0.000420 0.000000 190 NI 9 YZ 0.000335 0.000000 -0.000108 0.000000 0.000686 191 NI 9 XX 0.004520 0.000000 -0.215605 0.000000 -2.454521 192 NI 9 YY 0.004547 0.000000 -0.215565 0.000000 -2.452846 193 NI 9 ZZ 0.006023 0.000000 -0.213409 0.000000 -2.433654 194 NI 9 XY 0.000000 -0.000005 0.000000 0.000187 0.000000 195 NI 9 XZ 0.000000 0.000034 0.000000 -0.000880 0.000000 196 NI 9 YZ -0.000693 0.000000 -0.000563 0.000000 -0.006054 **** BETA SET **** 1 2 3 4 5 -299.7232 -35.6481 -31.0933 -31.0675 -31.0655 A' A' A' A' A'' 1 O 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 1 S 0.000000 0.000001 -0.000001 0.000001 0.000000 3 O 1 S -0.000001 -0.000037 0.000033 -0.000034 0.000000 4 O 1 S 0.000002 0.000079 -0.000071 0.000073 0.000000 5 O 1 S -0.000001 -0.000021 0.000019 -0.000020 0.000000 6 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 1 X 0.000000 0.000000 0.000000 0.000000 -0.000001 10 O 1 Y 0.000000 -0.000001 0.000002 -0.000003 0.000000 11 O 1 Z 0.000000 -0.000002 -0.000004 0.000002 0.000000 12 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000002 13 O 1 Y 0.000000 -0.000001 -0.000001 0.000001 0.000000 14 O 1 Z 0.000000 0.000001 0.000005 -0.000002 0.000000 15 O 1 XX -0.000001 -0.000018 0.000016 -0.000017 0.000000 16 O 1 YY -0.000001 -0.000018 0.000017 -0.000017 0.000000 17 O 1 ZZ -0.000001 -0.000018 0.000017 -0.000017 0.000000 18 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 O XXX 0.000000 0.000000 0.000000 0.000000 0.000000 22 O YYY 0.000000 0.000000 -0.000001 0.000001 0.000000 23 O ZZZ 0.000000 0.000001 0.000001 0.000000 0.000000 24 O XXY 0.000000 0.000000 0.000000 0.000000 0.000000 25 O XXZ 0.000000 0.000000 0.000000 0.000000 0.000000 26 O YYX 0.000000 0.000000 0.000000 0.000000 0.000000 27 O YYZ 0.000000 0.000000 0.000001 0.000000 0.000000 28 O ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 29 O ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 2 S 0.000000 0.000001 0.000006 -0.000007 0.000000 34 C 2 S 0.000000 -0.000002 -0.000014 0.000017 0.000000 35 C 2 S 0.000000 0.000004 0.000010 -0.000010 0.000000 36 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.000002 40 C 2 Y 0.000000 -0.000003 0.000002 -0.000003 0.000000 41 C 2 Z 0.000000 -0.000005 0.000007 -0.000005 0.000000 42 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.000009 43 C 2 Y 0.000000 -0.000009 0.000012 -0.000014 0.000000 44 C 2 Z 0.000000 0.000010 -0.000018 0.000013 0.000000 45 C 2 XX 0.000000 0.000001 0.000003 -0.000003 0.000000 46 C 2 YY 0.000000 0.000000 0.000003 -0.000004 0.000000 47 C 2 ZZ 0.000000 0.000001 0.000003 -0.000003 0.000000 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 51 C XXX 0.000000 0.000000 0.000000 0.000000 0.000000 52 C YYY 0.000000 0.000001 0.000000 0.000000 0.000000 53 C ZZZ 0.000000 0.000002 -0.000003 0.000002 0.000000 54 C XXY 0.000000 0.000000 0.000000 0.000000 0.000000 55 C XXZ 0.000000 0.000001 -0.000001 0.000001 0.000000 56 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 57 C YYZ 0.000000 0.000001 -0.000001 0.000001 0.000000 58 C ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 59 C ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 60 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 62 N 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 63 N 3 S 0.000000 0.000000 -0.000009 0.000011 -0.000009 64 N 3 S 0.000000 -0.000001 0.000021 -0.000025 0.000020 65 N 3 S 0.000000 0.000003 -0.000010 0.000012 -0.000008 66 N 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 67 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 68 N 3 Z 0.000000 0.000000 0.000001 0.000000 0.000000 69 N 3 X 0.000000 -0.000001 0.000002 -0.000001 0.000000 70 N 3 Y 0.000000 0.000000 0.000000 0.000000 -0.000001 71 N 3 Z 0.000000 0.000003 -0.000006 0.000004 0.000000 72 N 3 X 0.000000 0.000003 -0.000005 0.000005 -0.000001 73 N 3 Y 0.000000 0.000003 -0.000003 0.000004 0.000004 74 N 3 Z 0.000000 -0.000005 0.000008 -0.000005 -0.000001 75 N 3 XX 0.000000 0.000000 -0.000005 0.000006 -0.000005 76 N 3 YY 0.000000 0.000000 -0.000005 0.000006 -0.000005 77 N 3 ZZ 0.000000 0.000000 -0.000005 0.000006 -0.000005 78 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 79 N 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 81 N XXX 0.000000 0.000000 0.000000 0.000000 0.000000 82 N YYY 0.000000 0.000000 0.000000 0.000000 0.000000 83 N ZZZ 0.000000 -0.000001 0.000002 -0.000001 0.000000 84 N XXY 0.000000 0.000000 0.000000 0.000000 0.000000 85 N XXZ 0.000000 0.000000 0.000001 0.000000 0.000000 86 N YYX 0.000000 0.000000 0.000000 0.000000 0.000000 87 N YYZ 0.000000 0.000000 0.000001 -0.000001 0.000000 88 N ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 89 N ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 90 N XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 91 N 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 92 N 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 93 N 4 S 0.000000 0.000000 -0.000009 0.000011 0.000009 94 N 4 S 0.000000 -0.000001 0.000021 -0.000025 -0.000020 95 N 4 S 0.000000 0.000003 -0.000010 0.000012 0.000008 96 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 97 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000 98 N 4 Z 0.000000 0.000000 0.000001 0.000000 0.000000 99 N 4 X 0.000000 0.000001 -0.000002 0.000001 0.000000 100 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000001 101 N 4 Z 0.000000 0.000003 -0.000006 0.000004 0.000000 102 N 4 X 0.000000 -0.000003 0.000005 -0.000005 -0.000001 103 N 4 Y 0.000000 0.000003 -0.000003 0.000004 -0.000004 104 N 4 Z 0.000000 -0.000005 0.000008 -0.000005 0.000001 105 N 4 XX 0.000000 0.000000 -0.000005 0.000006 0.000005 106 N 4 YY 0.000000 0.000000 -0.000005 0.000006 0.000005 107 N 4 ZZ 0.000000 0.000000 -0.000005 0.000006 0.000005 108 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000 109 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 110 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 111 N XXX 0.000000 0.000000 0.000000 0.000000 0.000000 112 N YYY 0.000000 0.000000 0.000000 0.000000 0.000000 113 N ZZZ 0.000000 -0.000001 0.000002 -0.000001 0.000000 114 N XXY 0.000000 0.000000 0.000000 0.000000 0.000000 115 N XXZ 0.000000 0.000000 0.000001 0.000000 0.000000 116 N YYX 0.000000 0.000000 0.000000 0.000000 0.000000 117 N YYZ 0.000000 0.000000 0.000001 -0.000001 0.000000 118 N ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 119 N ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 120 N XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 121 H 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 122 H 5 S 0.000000 0.000001 0.000000 0.000001 0.000001 123 H 5 S 0.000000 0.000002 -0.000002 0.000002 -0.000001 124 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 125 H 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000 126 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 127 H 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 128 H 6 S 0.000000 0.000001 0.000000 0.000001 -0.000001 129 H 6 S 0.000000 0.000002 -0.000002 0.000002 0.000001 130 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 131 H 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000 132 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 133 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 134 H 7 S 0.000000 -0.000002 0.000003 -0.000003 0.000000 135 H 7 S 0.000000 0.000000 -0.000001 0.000001 -0.000003 136 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000 137 H 7 Y 0.000000 0.000000 0.000000 0.000000 0.000000 138 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000 139 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 140 H 8 S 0.000000 -0.000002 0.000003 -0.000003 0.000000 141 H 8 S 0.000000 0.000000 -0.000001 0.000001 0.000003 142 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000 143 H 8 Y 0.000000 0.000000 0.000000 0.000000 0.000000 144 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000 145 NI 9 S 0.199248 -0.064201 0.000000 0.000001 0.000000 146 NI 9 S 0.325594 -0.128947 -0.000001 0.000002 0.000000 147 NI 9 S 0.404093 -0.219486 -0.000001 0.000004 0.000000 148 NI 9 S 0.194056 -0.113039 -0.000001 0.000002 0.000000 149 NI 9 S 0.013089 0.530251 0.000003 -0.000011 0.000000 150 NI 9 S -0.002349 0.585425 0.000003 -0.000009 0.000000 151 NI 9 S 0.001426 0.078054 0.000001 -0.000002 0.000000 152 NI 9 S 0.000298 -0.004314 0.000007 -0.000005 0.000000 153 NI 9 S -0.000107 -0.005733 -0.000026 0.000020 0.000000 154 NI 9 S -0.000367 -0.013958 0.000032 -0.000024 0.000000 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.380068 156 NI 9 Y 0.000000 0.000003 0.286867 0.249133 0.000000 157 NI 9 Z 0.000000 0.000006 -0.249004 0.287015 0.000000 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.431216 159 NI 9 Y 0.000000 0.000003 0.325521 0.282663 0.000000 160 NI 9 Z 0.000000 0.000007 -0.282557 0.325645 0.000000 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.296388 162 NI 9 Y 0.000000 0.000003 0.224127 0.194290 0.000000 163 NI 9 Z 0.000000 0.000007 -0.194545 0.223833 0.000000 164 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.051905 165 NI 9 Y 0.000000 0.000000 0.039211 0.034033 0.000000 166 NI 9 Z 0.000000 0.000001 -0.034035 0.039209 0.000000 167 NI 9 X 0.000000 0.000000 0.000000 0.000000 -0.003482 168 NI 9 Y 0.000000 0.000000 -0.002666 -0.002285 0.000000 169 NI 9 Z 0.000000 0.000000 0.002315 -0.002633 0.000000 170 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.001811 171 NI 9 Y 0.000000 0.000000 0.001376 0.001187 0.000000 172 NI 9 Z 0.000000 0.000000 -0.001195 0.001368 0.000000 173 NI 9 X 0.000000 0.000000 0.000000 0.000000 -0.000774 174 NI 9 Y 0.000000 0.000000 -0.000575 -0.000509 0.000000 175 NI 9 Z 0.000000 -0.000001 0.000500 -0.000586 0.000000 176 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000249 177 NI 9 Y 0.000000 0.000000 0.000191 0.000163 0.000000 178 NI 9 Z 0.000000 0.000000 -0.000166 0.000188 0.000000 179 NI 9 XX -0.000491 -0.009559 0.000000 0.000000 0.000000 180 NI 9 YY -0.000490 -0.009040 0.000001 0.000001 0.000000 181 NI 9 ZZ -0.000490 -0.009155 -0.000002 0.000002 0.000000 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000001 183 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000002 184 NI 9 YZ -0.000001 -0.000464 0.000001 0.000001 0.000000 185 NI 9 XX 0.000115 0.006074 0.000002 -0.000001 0.000000 186 NI 9 YY 0.000114 0.005859 0.000001 -0.000001 0.000000 187 NI 9 ZZ 0.000114 0.005907 0.000002 -0.000002 0.000000 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 -0.000001 190 NI 9 YZ 0.000001 0.000193 0.000000 0.000000 0.000000 191 NI 9 XX 0.000108 0.004068 -0.000008 0.000006 0.000000 192 NI 9 YY 0.000108 0.004139 -0.000008 0.000006 0.000000 193 NI 9 ZZ 0.000108 0.004123 -0.000008 0.000006 0.000000 194 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 196 NI 9 YZ 0.000000 -0.000064 0.000000 0.000000 0.000000 6 7 8 9 10 -19.0825 -14.3399 -14.3399 -10.3030 -3.8979 A' A'' A' A' A' 1 O 1 S 0.549031 0.000000 -0.000003 -0.000108 0.000000 2 O 1 S 0.473077 0.000000 0.000029 -0.000105 -0.000001 3 O 1 S 0.048392 0.000000 -0.001297 0.000309 0.000049 4 O 1 S 0.026916 0.000000 0.002584 -0.000238 -0.000107 5 O 1 S 0.001308 0.000000 -0.000363 -0.000662 0.000032 6 O 1 X 0.000000 0.000010 0.000000 0.000000 0.000000 7 O 1 Y 0.001368 0.000000 -0.000080 0.000451 0.000000 8 O 1 Z -0.000392 0.000000 0.000024 -0.000130 0.000000 9 O 1 X 0.000000 0.000010 0.000000 0.000000 0.000000 10 O 1 Y 0.000192 0.000000 0.000101 -0.000458 0.000002 11 O 1 Z -0.000056 0.000000 -0.000048 0.000142 0.000002 12 O 1 X 0.000000 -0.000231 0.000000 0.000000 0.000000 13 O 1 Y 0.000479 0.000000 -0.000106 -0.000271 0.000002 14 O 1 Z -0.000139 0.000000 0.000032 0.000060 0.000000 15 O 1 XX -0.011009 0.000000 -0.000607 0.000042 0.000024 16 O 1 YY -0.012133 0.000000 -0.000829 0.000698 0.000025 17 O 1 ZZ -0.011128 0.000000 -0.000710 0.000178 0.000025 18 O 1 XY 0.000000 -0.000039 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000012 0.000000 0.000000 0.000000 20 O 1 YZ 0.000365 0.000000 0.000038 -0.000189 0.000000 21 O XXX 0.000000 -0.000019 0.000000 0.000000 0.000000 22 O YYY -0.001869 0.000000 -0.000185 0.000493 0.000000 23 O ZZZ 0.000407 0.000000 0.000050 -0.000159 -0.000001 24 O XXY -0.000589 0.000000 0.000038 0.000155 0.000000 25 O XXZ 0.000169 0.000000 -0.000008 -0.000047 0.000000 26 O YYX 0.000000 -0.000037 0.000000 0.000000 0.000000 27 O YYZ 0.000368 0.000000 0.000030 -0.000050 0.000000 28 O ZZX 0.000000 -0.000043 0.000000 0.000000 0.000000 29 O ZZY -0.000670 0.000000 -0.000074 0.000239 0.000000 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S -0.000001 0.000000 -0.000022 0.575766 0.000000 32 C 2 S 0.000033 0.000000 0.000177 0.446895 0.000000 33 C 2 S -0.000054 0.000000 -0.000180 0.040489 -0.000003 34 C 2 S -0.000213 0.000000 -0.000488 0.051119 0.000007 35 C 2 S -0.001021 0.000000 -0.000195 -0.004986 -0.000010 36 C 2 X 0.000000 -0.000161 0.000000 0.000000 0.000000 37 C 2 Y -0.000353 0.000000 0.000073 0.000356 0.000000 38 C 2 Z 0.000100 0.000000 -0.000031 -0.000189 -0.000001 39 C 2 X 0.000000 0.000973 0.000000 0.000000 0.000000 40 C 2 Y 0.000767 0.000000 -0.000178 -0.000019 0.000005 41 C 2 Z -0.000215 0.000000 0.000107 -0.000010 0.000009 42 C 2 X 0.000000 0.000786 0.000000 0.000000 0.000000 43 C 2 Y 0.000265 0.000000 -0.000048 -0.000472 0.000014 44 C 2 Z -0.000066 0.000000 0.000011 0.000189 -0.000019 45 C 2 XX -0.000074 0.000000 0.001724 -0.018103 -0.000002 46 C 2 YY 0.002121 0.000000 0.000772 -0.017642 -0.000001 47 C 2 ZZ 0.000025 0.000000 0.000013 -0.017327 -0.000002 48 C 2 XY 0.000000 -0.001204 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000356 0.000000 0.000000 0.000000 50 C 2 YZ -0.000764 0.000000 -0.000289 0.000137 0.000000 51 C XXX 0.000000 -0.001199 0.000000 0.000000 0.000000 52 C YYY -0.001861 0.000000 -0.000095 0.000025 -0.000001 53 C ZZZ -0.000021 0.000000 0.000014 0.000087 -0.000003 54 C XXY 0.000270 0.000000 0.001387 -0.000870 0.000000 55 C XXZ -0.000076 0.000000 -0.000411 0.000305 -0.000001 56 C YYX 0.000000 -0.000665 0.000000 0.000000 0.000000 57 C YYZ 0.000773 0.000000 0.000005 -0.000026 -0.000001 58 C ZZX 0.000000 -0.000019 0.000000 0.000000 0.000000 59 C ZZY -0.000126 0.000000 -0.000050 -0.000062 0.000000 60 C XYZ 0.000000 0.000254 0.000000 0.000000 0.000000 61 N 3 S -0.000001 0.394357 0.394354 -0.000065 0.000000 62 N 3 S 0.000003 0.327682 0.327708 -0.000043 0.000000 63 N 3 S -0.000072 0.034089 0.033234 0.001078 0.000003 64 N 3 S 0.000086 0.023358 0.025202 -0.002487 -0.000006 65 N 3 S -0.000069 0.000218 -0.000771 0.000466 -0.000002 66 N 3 X -0.000031 -0.000039 -0.000057 0.000331 0.000000 67 N 3 Y 0.000021 0.000149 0.000193 -0.000200 0.000000 68 N 3 Z -0.000008 0.000305 0.000295 0.000063 0.000001 69 N 3 X -0.000069 0.000504 0.000264 -0.000884 0.000001 70 N 3 Y 0.000051 -0.000145 -0.000296 0.000523 0.000001 71 N 3 Z -0.000006 0.000140 0.000140 -0.000112 -0.000006 72 N 3 X 0.000009 0.000294 0.000029 0.000508 -0.000004 73 N 3 Y -0.000151 -0.000347 -0.000087 -0.000261 -0.000006 74 N 3 Z 0.000027 0.000064 0.000003 0.000000 0.000009 75 N 3 XX -0.000125 -0.009630 -0.010051 0.001234 0.000002 76 N 3 YY -0.000020 -0.009348 -0.009846 0.000759 0.000001 77 N 3 ZZ -0.000036 -0.008919 -0.009329 0.000556 0.000002 78 N 3 XY 0.000047 0.000214 0.000339 -0.000537 0.000000 79 N 3 XZ -0.000015 -0.000040 -0.000092 0.000173 0.000000 80 N 3 YZ -0.000006 0.000133 0.000162 -0.000095 0.000000 81 N XXX -0.000039 -0.000517 -0.000435 0.000645 0.000000 82 N YYY -0.000091 -0.000119 -0.000049 -0.000297 0.000000 83 N ZZZ 0.000010 -0.000201 -0.000242 0.000069 0.000002 84 N XXY 0.000076 0.000436 0.000529 -0.000409 0.000000 85 N XXZ -0.000024 -0.000276 -0.000301 0.000126 0.000001 86 N YYX 0.000014 -0.000202 -0.000258 0.000332 0.000000 87 N YYZ 0.000015 -0.000119 -0.000101 0.000041 0.000001 88 N ZZX -0.000031 -0.000149 -0.000108 0.000186 0.000000 89 N ZZY -0.000024 0.000033 0.000106 -0.000110 0.000000 90 N XYZ -0.000012 0.000013 0.000051 -0.000068 0.000000 91 N 4 S -0.000001 -0.394357 0.394354 -0.000065 0.000000 92 N 4 S 0.000003 -0.327682 0.327708 -0.000043 0.000000 93 N 4 S -0.000072 -0.034089 0.033234 0.001078 0.000003 94 N 4 S 0.000086 -0.023358 0.025202 -0.002487 -0.000006 95 N 4 S -0.000069 -0.000218 -0.000771 0.000466 -0.000002 96 N 4 X 0.000031 -0.000039 0.000057 -0.000331 0.000000 97 N 4 Y 0.000021 -0.000149 0.000193 -0.000200 0.000000 98 N 4 Z -0.000008 -0.000305 0.000295 0.000063 0.000001 99 N 4 X 0.000069 0.000504 -0.000264 0.000884 -0.000001 100 N 4 Y 0.000051 0.000145 -0.000296 0.000523 0.000001 101 N 4 Z -0.000006 -0.000140 0.000140 -0.000112 -0.000006 102 N 4 X -0.000009 0.000294 -0.000029 -0.000508 0.000004 103 N 4 Y -0.000151 0.000347 -0.000087 -0.000261 -0.000006 104 N 4 Z 0.000027 -0.000064 0.000003 0.000000 0.000009 105 N 4 XX -0.000125 0.009630 -0.010051 0.001234 0.000002 106 N 4 YY -0.000020 0.009348 -0.009846 0.000759 0.000001 107 N 4 ZZ -0.000036 0.008919 -0.009329 0.000556 0.000002 108 N 4 XY -0.000047 0.000214 -0.000339 0.000537 0.000000 109 N 4 XZ 0.000015 -0.000040 0.000092 -0.000173 0.000000 110 N 4 YZ -0.000006 -0.000133 0.000162 -0.000095 0.000000 111 N XXX 0.000039 -0.000517 0.000435 -0.000645 0.000000 112 N YYY -0.000091 0.000119 -0.000049 -0.000297 0.000000 113 N ZZZ 0.000010 0.000201 -0.000242 0.000069 0.000002 114 N XXY 0.000076 -0.000436 0.000529 -0.000409 0.000000 115 N XXZ -0.000024 0.000276 -0.000301 0.000126 0.000001 116 N YYX -0.000014 -0.000202 0.000258 -0.000332 0.000000 117 N YYZ 0.000015 0.000119 -0.000101 0.000041 0.000001 118 N ZZX 0.000031 -0.000149 0.000108 -0.000186 0.000000 119 N ZZY -0.000024 -0.000033 0.000106 -0.000110 0.000000 120 N XYZ 0.000012 0.000013 -0.000051 0.000068 0.000000 121 H 5 S 0.000032 0.000332 0.000316 0.000045 0.000000 122 H 5 S -0.000043 0.000181 0.000131 -0.000154 -0.000001 123 H 5 S 0.000050 0.000195 0.000002 0.000371 -0.000003 124 H 5 X 0.000016 0.000399 0.000354 -0.000020 0.000000 125 H 5 Y -0.000004 0.000225 0.000234 -0.000029 0.000000 126 H 5 Z -0.000003 -0.000117 -0.000106 0.000019 0.000000 127 H 6 S 0.000032 -0.000332 0.000316 0.000045 0.000000 128 H 6 S -0.000043 -0.000181 0.000131 -0.000154 -0.000001 129 H 6 S 0.000050 -0.000195 0.000002 0.000371 -0.000003 130 H 6 X -0.000016 0.000399 -0.000354 0.000020 0.000000 131 H 6 Y -0.000004 -0.000225 0.000234 -0.000029 0.000000 132 H 6 Z -0.000003 0.000117 -0.000106 0.000019 0.000000 133 H 7 S 0.000025 0.000311 0.000326 0.000045 0.000000 134 H 7 S 0.000025 0.000154 0.000297 -0.000097 0.000002 135 H 7 S 0.000035 0.000226 0.000038 0.000332 0.000000 136 H 7 X -0.000018 -0.000030 0.000031 0.000027 0.000000 137 H 7 Y -0.000015 -0.000435 -0.000461 -0.000009 0.000000 138 H 7 Z -0.000002 0.000059 0.000060 0.000013 0.000000 139 H 8 S 0.000025 -0.000311 0.000326 0.000045 0.000000 140 H 8 S 0.000025 -0.000154 0.000297 -0.000097 0.000002 141 H 8 S 0.000035 -0.000226 0.000038 0.000332 0.000000 142 H 8 X 0.000018 -0.000030 -0.000031 -0.000027 0.000000 143 H 8 Y -0.000015 0.000435 -0.000461 -0.000009 0.000000 144 H 8 Z -0.000002 -0.000059 0.000060 0.000013 0.000000 145 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.024450 146 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.050878 147 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.087927 148 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.055461 149 NI 9 S -0.000002 0.000000 0.000000 -0.000001 -0.330136 150 NI 9 S 0.000000 0.000000 0.000000 0.000000 -0.467723 151 NI 9 S 0.000009 0.000000 0.000000 0.000002 0.646653 152 NI 9 S 0.000094 0.000000 -0.000008 -0.000018 0.528251 153 NI 9 S -0.000362 0.000000 0.000033 0.000098 0.049624 154 NI 9 S 0.000441 0.000000 -0.000039 -0.000106 0.031344 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 156 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000006 157 NI 9 Z 0.000000 0.000000 0.000000 0.000000 -0.000010 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 159 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000007 160 NI 9 Z 0.000000 0.000000 0.000000 0.000000 -0.000013 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 162 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000004 163 NI 9 Z 0.000001 0.000000 0.000000 0.000000 -0.000008 164 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 165 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000017 166 NI 9 Z -0.000002 0.000000 0.000000 0.000001 0.000032 167 NI 9 X 0.000000 0.000001 0.000000 0.000000 0.000000 168 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000017 169 NI 9 Z 0.000004 0.000000 0.000000 -0.000001 0.000031 170 NI 9 X 0.000000 -0.000001 0.000000 0.000000 0.000000 171 NI 9 Y 0.000000 0.000000 0.000000 0.000001 0.000005 172 NI 9 Z -0.000006 0.000000 0.000000 0.000002 0.000003 173 NI 9 X 0.000000 0.000001 0.000000 0.000000 0.000000 174 NI 9 Y 0.000000 0.000000 0.000000 -0.000001 0.000006 175 NI 9 Z 0.000008 0.000000 -0.000001 -0.000003 0.000011 176 NI 9 X 0.000000 -0.000001 0.000000 0.000000 0.000000 177 NI 9 Y 0.000000 0.000000 0.000000 0.000001 -0.000001 178 NI 9 Z -0.000006 0.000000 0.000001 0.000003 -0.000002 179 NI 9 XX -0.000011 0.000000 0.000001 -0.000003 0.020128 180 NI 9 YY -0.000011 0.000000 0.000001 -0.000003 0.025265 181 NI 9 ZZ -0.000011 0.000000 0.000001 -0.000003 0.024291 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 184 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 -0.003894 185 NI 9 XX 0.000023 0.000000 -0.000002 -0.000009 -0.012065 186 NI 9 YY 0.000023 0.000000 -0.000002 -0.000010 -0.012080 187 NI 9 ZZ 0.000023 0.000000 -0.000002 -0.000009 -0.011994 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 190 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 0.000404 191 NI 9 XX -0.000112 0.000000 0.000010 0.000027 -0.009494 192 NI 9 YY -0.000112 0.000000 0.000010 0.000027 -0.009415 193 NI 9 ZZ -0.000111 0.000000 0.000010 0.000025 -0.009454 194 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 196 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 -0.000157 11 12 13 14 15 -2.5087 -2.4818 -2.4774 -1.0462 -0.9234 A' A' A'' A' A' 1 O 1 S 0.000000 0.000000 0.000000 -0.092424 -0.065547 2 O 1 S -0.000003 0.000003 0.000000 -0.154260 -0.109522 3 O 1 S 0.000094 -0.000101 0.000000 0.031078 0.010722 4 O 1 S -0.000206 0.000219 0.000000 0.448089 0.351652 5 O 1 S 0.000064 -0.000072 0.000000 0.200448 0.141172 6 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 Y -0.000001 0.000001 0.000000 0.113769 0.058787 8 O 1 Z 0.000001 -0.000001 0.000000 -0.032669 -0.016808 9 O 1 X 0.000000 0.000000 -0.000003 0.000000 0.000000 10 O 1 Y 0.000009 -0.000011 0.000000 0.052007 0.024277 11 O 1 Z -0.000018 0.000008 0.000000 -0.014778 -0.007091 12 O 1 X 0.000000 0.000000 0.000010 0.000000 0.000000 13 O 1 Y -0.000007 0.000007 0.000000 0.008234 -0.005043 14 O 1 Z 0.000027 -0.000014 0.000000 -0.002488 0.001916 15 O 1 XX 0.000047 -0.000050 0.000000 -0.022174 -0.020891 16 O 1 YY 0.000048 -0.000051 0.000000 -0.004465 -0.011089 17 O 1 ZZ 0.000047 -0.000050 0.000000 -0.020124 -0.018804 18 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 YZ -0.000001 0.000000 0.000000 -0.005699 -0.002790 21 O XXX 0.000000 0.000000 0.000001 0.000000 0.000000 22 O YYY -0.000002 0.000002 0.000000 0.005759 0.004289 23 O ZZZ 0.000004 -0.000002 0.000000 0.000315 -0.000221 24 O XXY -0.000001 0.000001 0.000000 -0.000673 -0.000068 25 O XXZ 0.000002 -0.000001 0.000000 0.000186 0.000042 26 O YYX 0.000000 0.000000 0.000000 0.000000 0.000000 27 O YYZ 0.000002 -0.000001 0.000000 -0.002728 -0.001464 28 O ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 29 O ZZY -0.000001 0.000001 0.000000 0.000011 0.000686 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000000 0.000000 0.000000 -0.082822 0.019048 32 C 2 S 0.000000 0.000000 0.000000 -0.126141 0.029220 33 C 2 S 0.000031 -0.000031 0.000000 0.068185 -0.009423 34 C 2 S -0.000077 0.000078 0.000000 0.269284 -0.079286 35 C 2 S 0.000062 -0.000058 0.000000 0.044731 0.005123 36 C 2 X 0.000000 0.000000 0.000001 0.000000 0.000000 37 C 2 Y 0.000000 0.000000 0.000000 -0.096688 -0.189326 38 C 2 Z -0.000002 0.000001 0.000000 0.027078 0.054543 39 C 2 X 0.000000 0.000000 -0.000008 0.000000 0.000000 40 C 2 Y 0.000008 -0.000010 0.000000 -0.029567 -0.079564 41 C 2 Z 0.000030 -0.000020 0.000000 0.009434 0.022871 42 C 2 X 0.000000 0.000000 -0.000042 0.000000 0.000000 43 C 2 Y 0.000055 -0.000063 0.000000 -0.011745 -0.005372 44 C 2 Z -0.000086 0.000064 0.000000 0.003663 0.001681 45 C 2 XX 0.000015 -0.000015 0.000000 0.007627 -0.017832 46 C 2 YY 0.000014 -0.000015 0.000000 0.032138 0.014090 47 C 2 ZZ 0.000015 -0.000015 0.000000 -0.006127 0.004351 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 2 YZ 0.000001 -0.000001 0.000000 -0.013866 -0.003507 51 C XXX 0.000000 0.000000 0.000001 0.000000 0.000000 52 C YYY 0.000001 0.000000 0.000000 -0.004696 0.000382 53 C ZZZ -0.000009 0.000006 0.000000 -0.001629 -0.002992 54 C XXY 0.000001 0.000000 0.000000 0.008189 0.000576 55 C XXZ -0.000003 0.000002 0.000000 -0.002586 0.000000 56 C YYX 0.000000 0.000000 0.000001 0.000000 0.000000 57 C YYZ -0.000003 0.000003 0.000000 0.003291 0.002653 58 C ZZX 0.000000 0.000000 0.000001 0.000000 0.000000 59 C ZZY 0.000000 0.000000 0.000000 0.001576 0.003878 60 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 3 S 0.000000 0.000000 0.000000 -0.035585 0.070106 62 N 3 S 0.000001 -0.000001 0.000001 -0.057463 0.113683 63 N 3 S -0.000039 0.000043 -0.000031 0.016671 -0.032853 64 N 3 S 0.000088 -0.000097 0.000069 0.148272 -0.303475 65 N 3 S -0.000049 0.000053 -0.000034 0.077829 -0.155089 66 N 3 X -0.000001 0.000000 0.000000 0.026487 -0.028866 67 N 3 Y 0.000000 0.000000 0.000000 -0.020958 -0.010007 68 N 3 Z 0.000002 -0.000002 0.000000 0.011538 -0.011423 69 N 3 X 0.000008 -0.000006 0.000000 0.016689 -0.012328 70 N 3 Y -0.000002 0.000001 -0.000004 -0.010010 -0.008040 71 N 3 Z -0.000025 0.000017 -0.000001 0.006589 -0.006622 72 N 3 X -0.000026 0.000025 -0.000004 0.007794 -0.003489 73 N 3 Y -0.000011 0.000015 0.000019 0.000715 -0.002842 74 N 3 Z 0.000037 -0.000026 -0.000004 0.000514 -0.001511 75 N 3 XX -0.000019 0.000021 -0.000015 0.000769 -0.005275 76 N 3 YY -0.000020 0.000022 -0.000015 0.001092 0.000227 77 N 3 ZZ -0.000019 0.000021 -0.000015 -0.005733 0.010461 78 N 3 XY 0.000000 0.000000 0.000000 -0.002322 0.000291 79 N 3 XZ 0.000000 0.000000 0.000000 0.000593 0.000331 80 N 3 YZ 0.000000 0.000000 0.000000 -0.002276 0.002300 81 N XXX -0.000002 0.000001 0.000000 -0.001159 -0.003071 82 N YYY -0.000001 0.000001 0.000001 0.000589 -0.002877 83 N ZZZ 0.000007 -0.000005 0.000000 -0.000432 -0.000177 84 N XXY 0.000001 0.000000 0.000000 -0.001153 0.002806 85 N XXZ 0.000002 -0.000002 0.000000 0.000529 -0.001544 86 N YYX -0.000001 0.000000 0.000000 0.000592 0.000532 87 N YYZ 0.000003 -0.000002 0.000000 0.000529 0.000411 88 N ZZX -0.000001 0.000001 0.000000 -0.000920 0.000344 89 N ZZY 0.000000 0.000000 0.000001 0.000145 0.000722 90 N XYZ 0.000000 0.000000 0.000000 -0.000368 -0.000315 91 N 4 S 0.000000 0.000000 0.000000 -0.035585 0.070106 92 N 4 S 0.000001 -0.000001 -0.000001 -0.057463 0.113683 93 N 4 S -0.000039 0.000043 0.000031 0.016671 -0.032853 94 N 4 S 0.000088 -0.000097 -0.000069 0.148272 -0.303475 95 N 4 S -0.000049 0.000053 0.000034 0.077829 -0.155089 96 N 4 X 0.000001 0.000000 0.000000 -0.026487 0.028866 97 N 4 Y 0.000000 0.000000 0.000000 -0.020958 -0.010007 98 N 4 Z 0.000002 -0.000002 0.000000 0.011538 -0.011423 99 N 4 X -0.000008 0.000006 0.000000 -0.016689 0.012328 100 N 4 Y -0.000002 0.000001 0.000004 -0.010010 -0.008040 101 N 4 Z -0.000025 0.000017 0.000001 0.006589 -0.006622 102 N 4 X 0.000026 -0.000025 -0.000004 -0.007794 0.003489 103 N 4 Y -0.000011 0.000015 -0.000019 0.000715 -0.002842 104 N 4 Z 0.000037 -0.000026 0.000004 0.000514 -0.001511 105 N 4 XX -0.000019 0.000021 0.000015 0.000769 -0.005275 106 N 4 YY -0.000020 0.000022 0.000015 0.001092 0.000227 107 N 4 ZZ -0.000019 0.000021 0.000015 -0.005733 0.010461 108 N 4 XY 0.000000 0.000000 0.000000 0.002322 -0.000291 109 N 4 XZ 0.000000 0.000000 0.000000 -0.000593 -0.000331 110 N 4 YZ 0.000000 0.000000 0.000000 -0.002276 0.002300 111 N XXX 0.000002 -0.000001 0.000000 0.001159 0.003071 112 N YYY -0.000001 0.000001 -0.000001 0.000589 -0.002877 113 N ZZZ 0.000007 -0.000005 0.000000 -0.000432 -0.000177 114 N XXY 0.000001 0.000000 0.000000 -0.001153 0.002806 115 N XXZ 0.000002 -0.000002 0.000000 0.000529 -0.001544 116 N YYX 0.000001 0.000000 0.000000 -0.000592 -0.000532 117 N YYZ 0.000003 -0.000002 0.000000 0.000529 0.000411 118 N ZZX 0.000001 -0.000001 0.000000 0.000920 -0.000344 119 N ZZY 0.000000 0.000000 -0.000001 0.000145 0.000722 120 N XYZ 0.000000 0.000000 0.000000 0.000368 0.000315 121 H 5 S 0.000001 -0.000001 -0.000001 0.020124 -0.042239 122 H 5 S -0.000002 0.000003 0.000005 0.016511 -0.035529 123 H 5 S -0.000010 0.000009 -0.000006 0.002169 -0.001643 124 H 5 X 0.000001 0.000000 0.000000 0.003467 -0.005068 125 H 5 Y 0.000000 0.000000 0.000000 0.000561 -0.003091 126 H 5 Z 0.000000 0.000000 0.000000 -0.000604 0.001572 127 H 6 S 0.000001 -0.000001 0.000001 0.020124 -0.042239 128 H 6 S -0.000002 0.000003 -0.000005 0.016511 -0.035529 129 H 6 S -0.000010 0.000009 0.000006 0.002169 -0.001643 130 H 6 X -0.000001 0.000000 0.000000 -0.003467 0.005068 131 H 6 Y 0.000000 0.000000 0.000000 0.000561 -0.003091 132 H 6 Z 0.000000 0.000000 0.000000 -0.000604 0.001572 133 H 7 S -0.000001 0.000001 0.000000 0.017314 -0.053532 134 H 7 S 0.000011 -0.000013 0.000000 0.011670 -0.043748 135 H 7 S -0.000005 0.000005 -0.000013 0.000809 -0.004155 136 H 7 X 0.000000 0.000000 0.000000 0.000440 -0.001775 137 H 7 Y -0.000001 0.000001 0.000000 -0.002529 0.006757 138 H 7 Z 0.000000 0.000000 0.000000 0.000350 -0.001042 139 H 8 S -0.000001 0.000001 0.000000 0.017314 -0.053532 140 H 8 S 0.000011 -0.000013 0.000000 0.011670 -0.043748 141 H 8 S -0.000005 0.000005 0.000013 0.000809 -0.004155 142 H 8 X 0.000000 0.000000 0.000000 -0.000440 0.001775 143 H 8 Y -0.000001 0.000001 0.000000 -0.002529 0.006757 144 H 8 Z 0.000000 0.000000 0.000000 0.000350 -0.001042 145 NI 9 S 0.000000 -0.000002 0.000000 0.000000 0.000000 146 NI 9 S 0.000000 -0.000003 0.000000 0.000000 0.000000 147 NI 9 S 0.000001 -0.000006 0.000000 0.000000 0.000000 148 NI 9 S 0.000000 -0.000004 0.000000 0.000000 0.000000 149 NI 9 S -0.000004 0.000025 0.000000 0.000000 0.000002 150 NI 9 S -0.000003 0.000027 0.000000 0.000000 0.000000 151 NI 9 S 0.000001 -0.000031 0.000000 -0.000002 -0.000008 152 NI 9 S 0.000042 -0.000110 0.000000 0.000234 0.000590 153 NI 9 S -0.000106 0.000088 0.000000 -0.001097 -0.002792 154 NI 9 S 0.000117 -0.000036 0.000000 0.001269 0.003209 155 NI 9 X 0.000000 0.000000 -0.150688 0.000000 0.000000 156 NI 9 Y -0.114206 -0.098632 0.000000 0.000000 0.000000 157 NI 9 Z 0.098883 -0.113920 0.000000 0.000000 0.000000 158 NI 9 X 0.000000 0.000000 -0.196619 0.000000 0.000000 159 NI 9 Y -0.148904 -0.128695 0.000000 0.000000 0.000000 160 NI 9 Z 0.128925 -0.148643 0.000000 0.000000 0.000000 161 NI 9 X 0.000000 0.000000 -0.064325 0.000000 0.000000 162 NI 9 Y -0.049417 -0.042120 0.000000 0.000000 0.000000 163 NI 9 Z 0.042788 -0.048650 0.000000 0.000001 0.000001 164 NI 9 X 0.000000 0.000000 0.362376 0.000000 0.000000 165 NI 9 Y 0.275813 0.237139 0.000000 0.000000 -0.000001 166 NI 9 Z -0.238811 0.273901 0.000000 -0.000001 -0.000003 167 NI 9 X 0.000000 0.000000 0.543829 0.000000 0.000000 168 NI 9 Y 0.412589 0.356122 0.000000 0.000001 0.000001 169 NI 9 Z -0.357231 0.411322 0.000000 0.000004 0.000007 170 NI 9 X 0.000000 0.000000 0.237348 0.000000 0.000000 171 NI 9 Y 0.175820 0.155333 0.000000 -0.000002 -0.000003 172 NI 9 Z -0.152216 0.179394 0.000000 -0.000009 -0.000016 173 NI 9 X 0.000000 0.000000 0.012166 0.000000 0.000000 174 NI 9 Y 0.009628 0.007801 0.000000 0.000003 0.000006 175 NI 9 Z -0.008329 0.009003 0.000000 0.000017 0.000031 176 NI 9 X 0.000000 0.000000 0.001658 0.000000 0.000000 177 NI 9 Y 0.001526 0.001069 0.000000 -0.000003 -0.000006 178 NI 9 Z -0.001322 0.001237 0.000000 -0.000018 -0.000033 179 NI 9 XX 0.000000 0.000004 0.000000 0.000001 0.000008 180 NI 9 YY 0.000014 -0.000002 0.000000 0.000001 0.000008 181 NI 9 ZZ -0.000019 0.000016 0.000000 0.000001 0.000008 182 NI 9 XY 0.000000 0.000000 0.000008 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000018 0.000000 0.000000 184 NI 9 YZ 0.000007 0.000035 0.000000 0.000000 0.000000 185 NI 9 XX 0.000009 -0.000012 0.000000 0.000088 0.000227 186 NI 9 YY 0.000016 -0.000011 0.000000 0.000088 0.000227 187 NI 9 ZZ 0.000004 -0.000008 0.000000 0.000088 0.000226 188 NI 9 XY 0.000000 0.000000 0.000005 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000002 0.000000 0.000000 190 NI 9 YZ -0.000002 0.000011 0.000000 0.000000 0.000000 191 NI 9 XX -0.000029 0.000008 0.000000 -0.000319 -0.000806 192 NI 9 YY -0.000014 0.000013 0.000000 -0.000319 -0.000806 193 NI 9 ZZ -0.000049 0.000021 0.000000 -0.000318 -0.000801 194 NI 9 XY 0.000000 0.000000 0.000005 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000007 0.000000 0.000000 196 NI 9 YZ 0.000004 0.000009 0.000000 0.000000 0.000001 16 17 18 19 20 -0.8858 -0.6239 -0.5609 -0.5486 -0.4805 A'' A' A'' A' A'' 1 O 1 S 0.000000 0.029109 0.000000 -0.030433 0.000000 2 O 1 S 0.000000 0.049186 0.000000 -0.051860 0.000000 3 O 1 S 0.000000 -0.006198 0.000000 0.007972 0.000000 4 O 1 S 0.000000 -0.161904 0.000000 0.165329 0.000000 5 O 1 S 0.000000 -0.092735 0.000000 0.150481 0.000000 6 O 1 X -0.024590 0.000000 0.102358 0.000000 -0.055711 7 O 1 Y 0.000000 0.033343 0.000000 -0.064050 0.000000 8 O 1 Z 0.000000 -0.014312 0.000000 0.021521 0.000000 9 O 1 X -0.011684 0.000000 0.065317 0.000000 -0.035061 10 O 1 Y 0.000000 0.021643 0.000000 -0.027226 0.000000 11 O 1 Z 0.000000 -0.009116 0.000000 0.011233 0.000000 12 O 1 X -0.002757 0.000000 0.022637 0.000000 -0.012501 13 O 1 Y 0.000000 0.016753 0.000000 -0.013704 0.000000 14 O 1 Z 0.000000 -0.008180 0.000000 0.002625 0.000000 15 O 1 XX 0.000000 0.006506 0.000000 -0.007071 0.000000 16 O 1 YY 0.000000 0.007502 0.000000 -0.010998 0.000000 17 O 1 ZZ 0.000000 0.006724 0.000000 -0.005386 0.000000 18 O 1 XY -0.004042 0.000000 0.010470 0.000000 -0.004973 19 O 1 XZ 0.001141 0.000000 -0.003082 0.000000 0.001507 20 O 1 YZ 0.000000 -0.000957 0.000000 0.002317 0.000000 21 O XXX -0.000233 0.000000 -0.000415 0.000000 0.000631 22 O YYY 0.000000 -0.002084 0.000000 -0.002461 0.000000 23 O ZZZ 0.000000 0.000540 0.000000 0.000050 0.000000 24 O XXY 0.000000 -0.000707 0.000000 -0.000708 0.000000 25 O XXZ 0.000000 0.000188 0.000000 0.000045 0.000000 26 O YYX -0.001772 0.000000 0.003174 0.000000 -0.001428 27 O YYZ 0.000000 0.000151 0.000000 0.000560 0.000000 28 O ZZX -0.000216 0.000000 0.000245 0.000000 -0.000154 29 O ZZY 0.000000 -0.000846 0.000000 -0.000709 0.000000 30 O XYZ 0.000550 0.000000 -0.001114 0.000000 0.000478 31 C 2 S 0.000000 -0.071449 0.000000 0.019225 0.000000 32 C 2 S 0.000000 -0.112173 0.000000 0.030181 0.000000 33 C 2 S 0.000000 0.048531 0.000000 -0.002329 0.000000 34 C 2 S 0.000000 0.304832 0.000000 -0.113949 0.000000 35 C 2 S 0.000000 0.076923 0.000000 -0.056089 0.000000 36 C 2 X -0.154767 0.000000 0.256314 0.000000 -0.206804 37 C 2 Y 0.000000 0.145428 0.000000 0.033747 0.000000 38 C 2 Z 0.000000 -0.057287 0.000000 -0.001989 0.000000 39 C 2 X -0.063252 0.000000 0.140958 0.000000 -0.084960 40 C 2 Y 0.000000 0.076908 0.000000 0.042350 0.000000 41 C 2 Z 0.000000 -0.024765 0.000000 -0.006911 0.000000 42 C 2 X -0.002211 0.000000 0.011544 0.000000 -0.018293 43 C 2 Y 0.000000 0.022769 0.000000 -0.037180 0.000000 44 C 2 Z 0.000000 -0.002607 0.000000 0.011284 0.000000 45 C 2 XX 0.000000 0.012395 0.000000 -0.019267 0.000000 46 C 2 YY 0.000000 0.005822 0.000000 0.022096 0.000000 47 C 2 ZZ 0.000000 -0.003895 0.000000 0.007140 0.000000 48 C 2 XY -0.015696 0.000000 0.002965 0.000000 -0.022809 49 C 2 XZ 0.004717 0.000000 -0.002186 0.000000 0.007876 50 C 2 YZ 0.000000 -0.004193 0.000000 -0.004545 0.000000 51 C XXX -0.001303 0.000000 0.000415 0.000000 0.004788 52 C YYY 0.000000 -0.005777 0.000000 0.000431 0.000000 53 C ZZZ 0.000000 0.001931 0.000000 0.001170 0.000000 54 C XXY 0.000000 0.005204 0.000000 -0.003612 0.000000 55 C XXZ 0.000000 -0.002109 0.000000 0.000909 0.000000 56 C YYX -0.001398 0.000000 -0.002280 0.000000 -0.009996 57 C YYZ 0.000000 -0.000334 0.000000 -0.001238 0.000000 58 C ZZX 0.002574 0.000000 -0.005450 0.000000 0.001572 59 C ZZY 0.000000 -0.003212 0.000000 -0.002350 0.000000 60 C XYZ 0.001408 0.000000 -0.001558 0.000000 0.004233 61 N 3 S -0.085327 0.023056 -0.005842 0.004069 -0.007027 62 N 3 S -0.138391 0.038063 -0.009395 0.006146 -0.011855 63 N 3 S 0.031431 -0.014276 -0.010810 0.018397 0.006325 64 N 3 S 0.393251 -0.099515 0.055887 -0.066805 0.029276 65 N 3 S 0.189497 -0.086850 0.039679 -0.004500 0.030399 66 N 3 X -0.006057 0.223702 -0.079427 0.107375 0.272888 67 N 3 Y -0.006867 -0.083986 0.247765 0.234175 0.087774 68 N 3 Z 0.020752 -0.001340 -0.051244 -0.057540 -0.035437 69 N 3 X -0.006685 0.132595 -0.036349 0.063386 0.168375 70 N 3 Y 0.001946 -0.046311 0.137792 0.142178 0.052218 71 N 3 Z 0.011081 -0.002701 -0.027299 -0.035888 -0.020057 72 N 3 X -0.004761 0.050572 -0.029400 0.052336 0.097187 73 N 3 Y 0.004666 -0.025029 0.065840 0.067845 0.018644 74 N 3 Z 0.001713 -0.001132 -0.012001 -0.016817 -0.012323 75 N 3 XX -0.003585 0.005223 -0.013405 0.004386 -0.007159 76 N 3 YY -0.000687 -0.008133 -0.000182 0.018334 0.009009 77 N 3 ZZ -0.015698 0.000635 -0.009254 0.008216 0.000484 78 N 3 XY -0.000900 -0.008012 0.005222 -0.002742 -0.011028 79 N 3 XZ -0.001092 0.005678 -0.002411 0.003668 0.007817 80 N 3 YZ -0.004211 0.001703 0.002667 0.002399 0.000261 81 N XXX -0.000357 0.004541 -0.002678 0.003402 0.001041 82 N YYY 0.001806 -0.001374 0.006182 0.002769 0.001289 83 N ZZZ 0.000191 0.000049 0.000516 0.001405 0.000369 84 N XXY -0.003831 -0.000173 0.003095 0.001866 0.000191 85 N XXZ 0.001973 -0.000971 -0.000526 -0.000687 -0.001025 86 N YYX 0.000976 0.000676 -0.002641 0.001606 0.003311 87 N YYZ 0.000383 0.000248 -0.002624 -0.001959 -0.000590 88 N ZZX 0.000710 -0.002797 0.000061 -0.000770 -0.002173 89 N ZZY -0.000905 0.000998 -0.001187 -0.002035 -0.000287 90 N XYZ 0.000135 -0.000777 0.000591 -0.001189 -0.001702 91 N 4 S 0.085327 0.023056 0.005842 0.004069 0.007027 92 N 4 S 0.138391 0.038063 0.009395 0.006146 0.011855 93 N 4 S -0.031431 -0.014276 0.010810 0.018397 -0.006325 94 N 4 S -0.393251 -0.099515 -0.055887 -0.066805 -0.029276 95 N 4 S -0.189497 -0.086850 -0.039679 -0.004500 -0.030399 96 N 4 X -0.006057 -0.223702 -0.079427 -0.107375 0.272888 97 N 4 Y 0.006867 -0.083986 -0.247765 0.234175 -0.087774 98 N 4 Z -0.020752 -0.001340 0.051244 -0.057540 0.035437 99 N 4 X -0.006685 -0.132595 -0.036349 -0.063386 0.168375 100 N 4 Y -0.001946 -0.046311 -0.137792 0.142178 -0.052218 101 N 4 Z -0.011081 -0.002701 0.027299 -0.035888 0.020057 102 N 4 X -0.004761 -0.050572 -0.029400 -0.052336 0.097187 103 N 4 Y -0.004666 -0.025029 -0.065840 0.067845 -0.018644 104 N 4 Z -0.001713 -0.001132 0.012001 -0.016817 0.012323 105 N 4 XX 0.003585 0.005223 0.013405 0.004386 0.007159 106 N 4 YY 0.000687 -0.008133 0.000182 0.018334 -0.009009 107 N 4 ZZ 0.015698 0.000635 0.009254 0.008216 -0.000484 108 N 4 XY -0.000900 0.008012 0.005222 0.002742 -0.011028 109 N 4 XZ -0.001092 -0.005678 -0.002411 -0.003668 0.007817 110 N 4 YZ 0.004211 0.001703 -0.002667 0.002399 -0.000261 111 N XXX -0.000357 -0.004541 -0.002678 -0.003402 0.001041 112 N YYY -0.001806 -0.001374 -0.006182 0.002769 -0.001289 113 N ZZZ -0.000191 0.000049 -0.000516 0.001405 -0.000369 114 N XXY 0.003831 -0.000173 -0.003095 0.001866 -0.000191 115 N XXZ -0.001973 -0.000971 0.000526 -0.000687 0.001025 116 N YYX 0.000976 -0.000676 -0.002641 -0.001606 0.003311 117 N YYZ -0.000383 0.000248 0.002624 -0.001959 0.000590 118 N ZZX 0.000710 0.002797 0.000061 0.000770 -0.002173 119 N ZZY 0.000905 0.000998 0.001187 -0.002035 0.000287 120 N XYZ 0.000135 0.000777 0.000591 0.001189 -0.001702 121 H 5 S 0.067091 -0.084627 -0.018776 -0.097228 -0.130512 122 H 5 S 0.055813 -0.087526 -0.026267 -0.104678 -0.163929 123 H 5 S 0.005276 -0.022030 -0.008519 -0.016734 -0.047781 124 H 5 X 0.007765 -0.004562 -0.005939 -0.008881 -0.007744 125 H 5 Y 0.003635 -0.007579 0.005874 -0.000275 -0.007319 126 H 5 Z -0.001890 0.002790 -0.000895 0.001384 0.003673 127 H 6 S -0.067091 -0.084627 0.018776 -0.097228 0.130512 128 H 6 S -0.055813 -0.087526 0.026267 -0.104678 0.163929 129 H 6 S -0.005276 -0.022030 0.008519 -0.016734 0.047781 130 H 6 X 0.007765 0.004562 -0.005939 0.008881 -0.007744 131 H 6 Y -0.003635 -0.007579 -0.005874 -0.000275 0.007319 132 H 6 Z 0.001890 0.002790 0.000895 0.001384 -0.003673 133 H 7 S 0.061372 -0.061137 0.116471 0.106508 0.050221 134 H 7 S 0.050979 -0.065999 0.135854 0.130204 0.068842 135 H 7 S 0.002507 -0.017444 0.031733 0.042754 0.025168 136 H 7 X -0.000098 0.005614 -0.001724 0.005172 0.006916 137 H 7 Y -0.007677 0.006135 -0.010759 -0.009479 -0.004447 138 H 7 Z 0.001200 -0.000978 0.001145 0.000842 -0.000183 139 H 8 S -0.061372 -0.061137 -0.116471 0.106508 -0.050221 140 H 8 S -0.050979 -0.065999 -0.135854 0.130204 -0.068842 141 H 8 S -0.002507 -0.017444 -0.031733 0.042754 -0.025168 142 H 8 X -0.000098 -0.005614 -0.001724 -0.005172 0.006916 143 H 8 Y 0.007677 0.006135 0.010759 -0.009479 0.004447 144 H 8 Z -0.001200 -0.000978 -0.001145 0.000842 0.000183 145 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 146 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 147 NI 9 S 0.000000 0.000000 0.000000 -0.000001 0.000000 148 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 149 NI 9 S 0.000000 -0.000004 0.000000 -0.000003 0.000000 150 NI 9 S 0.000000 0.000000 0.000000 0.000001 0.000000 151 NI 9 S 0.000000 0.000015 0.000000 0.000014 0.000000 152 NI 9 S 0.000000 -0.000356 0.000000 -0.000784 0.000000 153 NI 9 S 0.000000 0.001745 0.000000 0.003755 0.000000 154 NI 9 S 0.000000 -0.001947 0.000000 -0.004308 0.000000 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 156 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000000 157 NI 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 159 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000000 160 NI 9 Z 0.000000 0.000001 0.000000 0.000000 0.000000 161 NI 9 X 0.000000 0.000000 -0.000001 0.000000 -0.000001 162 NI 9 Y 0.000000 0.000000 0.000000 0.000001 0.000000 163 NI 9 Z 0.000000 -0.000001 0.000000 -0.000002 0.000000 164 NI 9 X 0.000000 0.000000 0.000001 0.000000 0.000002 165 NI 9 Y 0.000000 0.000001 0.000000 -0.000003 0.000000 166 NI 9 Z 0.000000 0.000002 0.000000 0.000005 0.000000 167 NI 9 X 0.000001 0.000000 -0.000004 0.000000 -0.000005 168 NI 9 Y 0.000000 -0.000002 0.000000 0.000007 0.000000 169 NI 9 Z 0.000000 -0.000007 0.000000 -0.000009 0.000000 170 NI 9 X -0.000003 0.000000 0.000009 0.000000 0.000010 171 NI 9 Y 0.000000 0.000004 0.000000 -0.000016 0.000000 172 NI 9 Z 0.000000 0.000015 0.000000 0.000023 0.000000 173 NI 9 X 0.000005 0.000000 -0.000019 0.000000 -0.000021 174 NI 9 Y 0.000000 -0.000007 0.000000 0.000032 0.000000 175 NI 9 Z 0.000000 -0.000031 0.000000 -0.000042 0.000000 176 NI 9 X -0.000005 0.000000 0.000023 0.000000 0.000024 177 NI 9 Y 0.000000 0.000008 0.000000 -0.000035 0.000000 178 NI 9 Z 0.000000 0.000039 0.000000 0.000034 0.000000 179 NI 9 XX 0.000000 -0.000017 0.000000 -0.000018 0.000000 180 NI 9 YY 0.000000 -0.000017 0.000000 -0.000019 0.000000 181 NI 9 ZZ 0.000000 -0.000019 0.000000 -0.000016 0.000000 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 -0.000001 0.000000 -0.000001 184 NI 9 YZ 0.000000 0.000000 0.000000 0.000001 0.000000 185 NI 9 XX 0.000000 -0.000154 0.000000 -0.000308 0.000000 186 NI 9 YY 0.000000 -0.000154 0.000000 -0.000308 0.000000 187 NI 9 ZZ 0.000000 -0.000153 0.000000 -0.000308 0.000000 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000001 0.000000 0.000000 190 NI 9 YZ 0.000000 0.000001 0.000000 -0.000001 0.000000 191 NI 9 XX 0.000000 0.000484 0.000000 0.001081 0.000000 192 NI 9 YY 0.000000 0.000485 0.000000 0.001081 0.000000 193 NI 9 ZZ 0.000000 0.000475 0.000000 0.001089 0.000000 194 NI 9 XY 0.000000 0.000000 0.000001 0.000000 0.000001 195 NI 9 XZ 0.000001 0.000000 -0.000006 0.000000 -0.000004 196 NI 9 YZ 0.000000 -0.000002 0.000000 0.000006 0.000000 21 22 23 24 25 -0.4320 -0.4147 -0.2838 -0.2734 -0.2670 A' A' A'' A' A'' 1 O 1 S 0.012310 -0.049504 0.000000 0.000178 0.000000 2 O 1 S 0.020859 -0.082788 0.000000 0.000271 0.000000 3 O 1 S 0.001043 -0.038419 0.000000 0.001373 0.000000 4 O 1 S -0.076267 0.378510 0.000000 -0.002898 0.000000 5 O 1 S -0.066469 0.271816 0.000000 -0.021914 0.000000 6 O 1 X 0.000000 0.000000 -0.158260 0.000000 0.458916 7 O 1 Y 0.141426 -0.368882 0.000000 0.114954 0.000000 8 O 1 Z 0.193799 0.160745 0.000000 0.367432 0.000000 9 O 1 X 0.000000 0.000000 -0.115035 0.000000 0.324360 10 O 1 Y 0.087449 -0.199389 0.000000 0.073753 0.000000 11 O 1 Z 0.135332 0.095163 0.000000 0.268878 0.000000 12 O 1 X 0.000000 0.000000 -0.079191 0.000000 0.247974 13 O 1 Y 0.046909 -0.140254 0.000000 0.066843 0.000000 14 O 1 Z 0.067346 0.059818 0.000000 0.198496 0.000000 15 O 1 XX 0.003223 -0.028431 0.000000 0.000692 0.000000 16 O 1 YY 0.015688 -0.052019 0.000000 0.007390 0.000000 17 O 1 ZZ -0.003722 -0.032245 0.000000 -0.005569 0.000000 18 O 1 XY 0.000000 0.000000 -0.005796 0.000000 0.012387 19 O 1 XZ 0.000000 0.000000 -0.000408 0.000000 -0.004158 20 O 1 YZ 0.011898 0.011240 0.000000 0.011864 0.000000 21 O XXX 0.000000 0.000000 0.001484 0.000000 -0.002460 22 O YYY 0.002330 -0.005709 0.000000 0.001546 0.000000 23 O ZZZ -0.000420 -0.000336 0.000000 -0.001756 0.000000 24 O XXY -0.000675 0.001504 0.000000 0.000053 0.000000 25 O XXZ -0.000759 -0.000666 0.000000 -0.001609 0.000000 26 O YYX 0.000000 0.000000 -0.000298 0.000000 0.000156 27 O YYZ 0.001462 0.003013 0.000000 -0.000066 0.000000 28 O ZZX 0.000000 0.000000 0.000677 0.000000 -0.000208 29 O ZZY -0.001857 -0.000682 0.000000 -0.000237 0.000000 30 O XYZ 0.000000 0.000000 -0.000454 0.000000 -0.000411 31 C 2 S -0.011967 0.030749 0.000000 0.002487 0.000000 32 C 2 S -0.019120 0.049158 0.000000 0.004148 0.000000 33 C 2 S 0.013082 0.023865 0.000000 -0.015639 0.000000 34 C 2 S 0.043486 -0.264343 0.000000 0.021723 0.000000 35 C 2 S 0.025465 -0.021735 0.000000 0.016947 0.000000 36 C 2 X 0.000000 0.000000 -0.020571 0.000000 -0.015124 37 C 2 Y 0.044667 0.285588 0.000000 0.004721 0.000000 38 C 2 Z 0.315101 -0.015029 0.000000 0.058448 0.000000 39 C 2 X 0.000000 0.000000 -0.026258 0.000000 0.105467 40 C 2 Y 0.033638 0.141529 0.000000 -0.004361 0.000000 41 C 2 Z 0.197323 0.004470 0.000000 0.064103 0.000000 42 C 2 X 0.000000 0.000000 -0.014539 0.000000 0.058516 43 C 2 Y 0.040561 -0.073932 0.000000 -0.004859 0.000000 44 C 2 Z 0.040817 0.036057 0.000000 0.061637 0.000000 45 C 2 XX 0.000121 0.040064 0.000000 -0.008001 0.000000 46 C 2 YY 0.004091 -0.003897 0.000000 -0.028667 0.000000 47 C 2 ZZ 0.004573 0.024388 0.000000 0.017580 0.000000 48 C 2 XY 0.000000 0.000000 0.009709 0.000000 -0.059887 49 C 2 XZ 0.000000 0.000000 -0.038197 0.000000 0.005513 50 C 2 YZ -0.007047 0.007348 0.000000 -0.044503 0.000000 51 C XXX 0.000000 0.000000 0.004977 0.000000 -0.018685 52 C YYY 0.004291 0.007545 0.000000 0.005376 0.000000 53 C ZZZ -0.006547 0.000424 0.000000 -0.004830 0.000000 54 C XXY 0.002508 -0.001312 0.000000 -0.001493 0.000000 55 C XXZ 0.004319 0.001141 0.000000 -0.006644 0.000000 56 C YYX 0.000000 0.000000 -0.005601 0.000000 0.005724 57 C YYZ 0.008405 -0.003126 0.000000 0.004989 0.000000 58 C ZZX 0.000000 0.000000 0.004373 0.000000 -0.003437 59 C ZZY -0.008625 -0.004008 0.000000 -0.004187 0.000000 60 C XYZ 0.000000 0.000000 -0.003532 0.000000 -0.005549 61 N 3 S 0.007094 -0.005048 0.014433 -0.005980 -0.015179 62 N 3 S 0.011959 -0.009071 0.023858 -0.009803 -0.026695 63 N 3 S -0.006238 0.024932 0.012174 -0.008721 0.037961 64 N 3 S -0.029370 -0.024775 -0.117899 0.057084 0.008886 65 N 3 S -0.029677 0.050584 -0.080485 0.023336 0.220767 66 N 3 X 0.004238 0.039201 -0.006731 -0.011474 0.083661 67 N 3 Y 0.054845 -0.076267 0.101573 -0.048897 -0.051228 68 N 3 Z 0.182736 0.056031 0.314387 -0.226681 0.134077 69 N 3 X 0.003759 0.019001 -0.014783 -0.001961 0.086501 70 N 3 Y 0.037607 -0.044931 0.076557 -0.036817 -0.047285 71 N 3 Z 0.130260 0.039892 0.236208 -0.169096 0.108831 72 N 3 X -0.003923 0.038679 0.018625 -0.000357 0.053906 73 N 3 Y 0.014906 -0.015664 0.061685 -0.015245 -0.015787 74 N 3 Z 0.086081 0.017690 0.222248 -0.192840 0.094584 75 N 3 XX -0.003184 0.018633 0.007985 -0.005949 0.015120 76 N 3 YY -0.003188 0.002723 0.011748 -0.006518 0.007984 77 N 3 ZZ 0.003833 0.011704 0.013575 -0.007060 0.016299 78 N 3 XY 0.002368 0.002973 -0.001065 -0.000898 0.003022 79 N 3 XZ 0.008745 0.001279 0.000190 -0.000765 -0.000277 80 N 3 YZ -0.003583 -0.000042 -0.000202 -0.003132 0.001277 81 N XXX -0.000801 0.003934 0.002233 -0.000614 -0.005686 82 N YYY 0.001495 0.000644 0.001183 0.000081 0.004931 83 N ZZZ -0.003643 -0.001223 -0.005763 0.003912 -0.003153 84 N XXY 0.000823 -0.000486 -0.000378 0.000287 0.001636 85 N XXZ 0.003333 0.000756 0.002215 -0.003213 -0.000022 86 N YYX -0.000523 -0.001293 0.001518 -0.000828 -0.003646 87 N YYZ 0.001816 0.000192 0.002531 -0.001083 -0.000225 88 N ZZX 0.000196 0.000238 -0.000082 0.000949 -0.003079 89 N ZZY -0.002517 0.000021 -0.003355 0.001404 0.000108 90 N XYZ -0.001076 0.000576 -0.000576 -0.001167 0.000902 91 N 4 S 0.007094 -0.005048 -0.014433 -0.005980 0.015179 92 N 4 S 0.011959 -0.009071 -0.023858 -0.009803 0.026695 93 N 4 S -0.006238 0.024932 -0.012174 -0.008721 -0.037961 94 N 4 S -0.029370 -0.024775 0.117899 0.057084 -0.008886 95 N 4 S -0.029677 0.050584 0.080485 0.023336 -0.220767 96 N 4 X -0.004238 -0.039201 -0.006731 0.011474 0.083661 97 N 4 Y 0.054845 -0.076267 -0.101573 -0.048897 0.051228 98 N 4 Z 0.182736 0.056031 -0.314387 -0.226681 -0.134077 99 N 4 X -0.003759 -0.019001 -0.014783 0.001961 0.086501 100 N 4 Y 0.037607 -0.044931 -0.076557 -0.036817 0.047285 101 N 4 Z 0.130260 0.039892 -0.236208 -0.169096 -0.108831 102 N 4 X 0.003923 -0.038679 0.018625 0.000357 0.053906 103 N 4 Y 0.014906 -0.015664 -0.061685 -0.015245 0.015787 104 N 4 Z 0.086081 0.017690 -0.222248 -0.192840 -0.094584 105 N 4 XX -0.003184 0.018633 -0.007985 -0.005949 -0.015120 106 N 4 YY -0.003188 0.002723 -0.011748 -0.006518 -0.007984 107 N 4 ZZ 0.003833 0.011704 -0.013575 -0.007060 -0.016299 108 N 4 XY -0.002368 -0.002973 -0.001065 0.000898 0.003022 109 N 4 XZ -0.008745 -0.001279 0.000190 0.000765 -0.000277 110 N 4 YZ -0.003583 -0.000042 0.000202 -0.003132 -0.001277 111 N XXX 0.000801 -0.003934 0.002233 0.000614 -0.005686 112 N YYY 0.001495 0.000644 -0.001183 0.000081 -0.004931 113 N ZZZ -0.003643 -0.001223 0.005763 0.003912 0.003153 114 N XXY 0.000823 -0.000486 0.000378 0.000287 -0.001636 115 N XXZ 0.003333 0.000756 -0.002215 -0.003213 0.000022 116 N YYX 0.000523 0.001293 0.001518 0.000828 -0.003646 117 N YYZ 0.001816 0.000192 -0.002531 -0.001083 0.000225 118 N ZZX -0.000196 -0.000238 -0.000082 -0.000949 -0.003079 119 N ZZY -0.002517 0.000021 0.003355 0.001404 -0.000108 120 N XYZ 0.001076 -0.000576 -0.000576 0.001167 0.000902 121 H 5 S -0.000182 0.018340 0.007980 -0.007481 0.002719 122 H 5 S -0.008408 0.027051 0.007547 0.008018 -0.011967 123 H 5 S -0.007113 0.029384 0.017361 0.008436 -0.017440 124 H 5 X 0.000027 0.002046 0.000991 0.000665 0.000985 125 H 5 Y 0.001382 -0.001014 0.003564 -0.001655 0.000966 126 H 5 Z 0.006430 0.001141 0.012936 -0.007868 0.004514 127 H 6 S -0.000182 0.018340 -0.007980 -0.007481 -0.002719 128 H 6 S -0.008408 0.027051 -0.007547 0.008018 0.011967 129 H 6 S -0.007113 0.029384 -0.017361 0.008436 0.017440 130 H 6 X -0.000027 -0.002046 0.000991 -0.000665 0.000985 131 H 6 Y 0.001382 -0.001014 -0.003564 -0.001655 -0.000966 132 H 6 Z 0.006430 0.001141 -0.012936 -0.007868 -0.004514 133 H 7 S 0.008263 -0.043259 0.022244 -0.007015 -0.029145 134 H 7 S 0.010326 -0.071327 0.028611 -0.013192 -0.070715 135 H 7 S 0.001899 -0.016958 0.019559 -0.016522 -0.036035 136 H 7 X 0.000634 0.001454 -0.000566 -0.001029 0.002762 137 H 7 Y 0.000663 0.004043 0.001405 -0.001008 0.003547 138 H 7 Z 0.006510 0.001238 0.012920 -0.010487 0.004673 139 H 8 S 0.008263 -0.043259 -0.022244 -0.007015 0.029145 140 H 8 S 0.010326 -0.071327 -0.028611 -0.013192 0.070715 141 H 8 S 0.001899 -0.016958 -0.019559 -0.016522 0.036035 142 H 8 X -0.000634 -0.001454 -0.000566 0.001029 0.002762 143 H 8 Y 0.000663 0.004043 -0.001405 -0.001008 -0.003547 144 H 8 Z 0.006510 0.001238 -0.012920 -0.010487 -0.004673 145 NI 9 S -0.000001 -0.000001 0.000000 -0.000005 0.000000 146 NI 9 S -0.000003 -0.000004 0.000000 -0.000016 0.000000 147 NI 9 S 0.000011 0.000012 0.000000 0.000023 0.000000 148 NI 9 S 0.000008 0.000009 0.000000 0.000019 0.000000 149 NI 9 S 0.000115 0.000134 0.000000 0.000395 0.000000 150 NI 9 S 0.000012 0.000017 0.000000 0.000098 0.000000 151 NI 9 S -0.000410 -0.000474 0.000000 -0.001349 0.000000 152 NI 9 S 0.008386 0.008882 0.000000 0.019851 0.000000 153 NI 9 S -0.041633 -0.044323 0.000000 -0.100702 0.000000 154 NI 9 S 0.046262 0.049047 0.000000 0.110536 0.000000 155 NI 9 X 0.000000 0.000000 -0.000001 0.000000 0.000001 156 NI 9 Y 0.000001 0.000000 0.000000 0.000001 0.000000 157 NI 9 Z -0.000003 -0.000004 0.000000 -0.000014 0.000000 158 NI 9 X 0.000000 0.000000 -0.000004 0.000000 0.000004 159 NI 9 Y 0.000002 0.000000 0.000000 0.000001 0.000000 160 NI 9 Z -0.000010 -0.000012 0.000000 -0.000031 0.000000 161 NI 9 X 0.000000 0.000000 0.000005 0.000000 -0.000004 162 NI 9 Y -0.000004 0.000001 0.000000 0.000001 0.000000 163 NI 9 Z 0.000016 0.000018 0.000000 0.000033 0.000000 164 NI 9 X 0.000000 0.000000 -0.000012 0.000000 0.000009 165 NI 9 Y 0.000009 -0.000004 0.000000 -0.000004 0.000000 166 NI 9 Z -0.000039 -0.000041 0.000000 -0.000065 0.000000 167 NI 9 X 0.000000 0.000000 0.000047 0.000000 -0.000041 168 NI 9 Y -0.000032 0.000008 0.000000 0.000000 0.000000 169 NI 9 Z 0.000138 0.000156 0.000000 0.000337 0.000000 170 NI 9 X 0.000000 0.000000 -0.000097 0.000000 0.000082 171 NI 9 Y 0.000067 -0.000020 0.000000 -0.000009 0.000000 172 NI 9 Z -0.000293 -0.000326 0.000000 -0.000651 0.000000 173 NI 9 X 0.000000 0.000000 0.000208 0.000000 -0.000180 174 NI 9 Y -0.000142 0.000039 0.000000 0.000014 0.000000 175 NI 9 Z 0.000620 0.000700 0.000000 0.001445 0.000000 176 NI 9 X 0.000000 0.000000 -0.000282 0.000000 0.000255 177 NI 9 Y 0.000182 -0.000037 0.000000 0.000014 0.000000 178 NI 9 Z -0.000789 -0.000921 0.000000 -0.002136 0.000000 179 NI 9 XX 0.000474 0.000542 0.000000 0.001344 0.000000 180 NI 9 YY 0.000492 0.000561 0.000000 0.001428 0.000000 181 NI 9 ZZ 0.000542 0.000637 0.000000 0.001898 0.000000 182 NI 9 XY 0.000000 0.000000 -0.000010 0.000000 0.000008 183 NI 9 XZ 0.000000 0.000000 0.000030 0.000000 -0.000042 184 NI 9 YZ -0.000033 -0.000031 0.000000 -0.000200 0.000000 185 NI 9 XX 0.003703 0.003981 0.000000 0.009208 0.000000 186 NI 9 YY 0.003711 0.003992 0.000000 0.009256 0.000000 187 NI 9 ZZ 0.003698 0.003980 0.000000 0.009392 0.000000 188 NI 9 XY 0.000000 0.000000 -0.000003 0.000000 0.000003 189 NI 9 XZ 0.000000 0.000000 0.000007 0.000000 -0.000012 190 NI 9 YZ -0.000008 -0.000015 0.000000 -0.000097 0.000000 191 NI 9 XX -0.011490 -0.012161 0.000000 -0.027179 0.000000 192 NI 9 YY -0.011477 -0.012156 0.000000 -0.027149 0.000000 193 NI 9 ZZ -0.011310 -0.011928 0.000000 -0.026532 0.000000 194 NI 9 XY 0.000000 0.000000 -0.000012 0.000000 0.000005 195 NI 9 XZ 0.000000 0.000000 0.000047 0.000000 -0.000058 196 NI 9 YZ -0.000049 -0.000014 0.000000 -0.000100 0.000000 26 27 28 29 30 -0.1924 -0.1877 -0.1701 -0.1692 -0.1580 A' A'' A' A'' A' 1 O 1 S -0.000019 0.000000 -0.000011 0.000000 0.000111 2 O 1 S -0.000179 0.000000 -0.000105 0.000000 0.000632 3 O 1 S 0.004213 0.000000 0.002454 0.000000 -0.012525 4 O 1 S -0.009102 0.000000 -0.005298 0.000000 0.026779 5 O 1 S 0.004214 0.000000 0.002516 0.000000 -0.013432 6 O 1 X 0.000000 -0.000074 0.000000 0.000060 0.000000 7 O 1 Y -0.000019 0.000000 -0.000025 0.000000 0.000036 8 O 1 Z 0.000424 0.000000 0.000185 0.000000 -0.001447 9 O 1 X 0.000000 0.000141 0.000000 -0.000092 0.000000 10 O 1 Y 0.000494 0.000000 0.000265 0.000000 -0.000761 11 O 1 Z -0.000157 0.000000 0.000053 0.000000 -0.000479 12 O 1 X 0.000000 -0.000794 0.000000 0.000616 0.000000 13 O 1 Y -0.000447 0.000000 -0.000184 0.000000 -0.000335 14 O 1 Z 0.001312 0.000000 0.000357 0.000000 -0.002717 15 O 1 XX 0.002047 0.000000 0.001193 0.000000 -0.006057 16 O 1 YY 0.002104 0.000000 0.001219 0.000000 -0.006188 17 O 1 ZZ 0.002046 0.000000 0.001191 0.000000 -0.006031 18 O 1 XY 0.000000 -0.000001 0.000000 0.000001 0.000000 19 O 1 XZ 0.000000 0.000001 0.000000 -0.000001 0.000000 20 O 1 YZ -0.000006 0.000000 -0.000001 0.000000 -0.000017 21 O XXX 0.000000 -0.000041 0.000000 0.000028 0.000000 22 O YYY -0.000058 0.000000 -0.000034 0.000000 0.000060 23 O ZZZ 0.000072 0.000000 0.000003 0.000000 -0.000042 24 O XXY -0.000036 0.000000 -0.000019 0.000000 0.000058 25 O XXZ 0.000028 0.000000 -0.000001 0.000000 -0.000008 26 O YYX 0.000000 -0.000013 0.000000 0.000009 0.000000 27 O YYZ 0.000032 0.000000 0.000003 0.000000 -0.000035 28 O ZZX 0.000000 -0.000019 0.000000 0.000013 0.000000 29 O ZZY -0.000042 0.000000 -0.000023 0.000000 0.000083 30 O XYZ 0.000000 -0.000002 0.000000 0.000002 0.000000 31 C 2 S 0.000008 0.000000 0.000005 0.000000 -0.000030 32 C 2 S 0.000000 0.000000 0.000002 0.000000 -0.000019 33 C 2 S 0.001570 0.000000 0.000887 0.000000 -0.001105 34 C 2 S -0.004054 0.000000 -0.002284 0.000000 0.003331 35 C 2 S 0.004211 0.000000 0.002092 0.000000 -0.003868 36 C 2 X 0.000000 -0.000044 0.000000 0.000038 0.000000 37 C 2 Y 0.000086 0.000000 0.000044 0.000000 -0.000333 38 C 2 Z 0.000020 0.000000 0.000021 0.000000 -0.000322 39 C 2 X 0.000000 0.000430 0.000000 -0.000344 0.000000 40 C 2 Y 0.000601 0.000000 0.000421 0.000000 -0.002294 41 C 2 Z 0.001519 0.000000 0.000630 0.000000 -0.005827 42 C 2 X 0.000000 0.003475 0.000000 -0.002878 0.000000 43 C 2 Y 0.004569 0.000000 0.002682 0.000000 -0.010427 44 C 2 Z -0.005790 0.000000 -0.002529 0.000000 0.018094 45 C 2 XX 0.000743 0.000000 0.000418 0.000000 -0.000483 46 C 2 YY 0.000672 0.000000 0.000390 0.000000 -0.000346 47 C 2 ZZ 0.000756 0.000000 0.000426 0.000000 -0.000512 48 C 2 XY 0.000000 0.000001 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000001 0.000000 -0.000002 0.000000 50 C 2 YZ 0.000005 0.000000 0.000005 0.000000 0.000024 51 C XXX 0.000000 -0.000040 0.000000 0.000033 0.000000 52 C YYY 0.000048 0.000000 0.000014 0.000000 0.000087 53 C ZZZ -0.000348 0.000000 -0.000149 0.000000 0.001202 54 C XXY 0.000019 0.000000 0.000004 0.000000 -0.000010 55 C XXZ -0.000126 0.000000 -0.000053 0.000000 0.000451 56 C YYX 0.000000 -0.000026 0.000000 0.000020 0.000000 57 C YYZ -0.000144 0.000000 -0.000067 0.000000 0.000482 58 C ZZX 0.000000 -0.000020 0.000000 0.000017 0.000000 59 C ZZY -0.000017 0.000000 -0.000008 0.000000 0.000125 60 C XYZ 0.000000 0.000005 0.000000 -0.000004 0.000000 61 N 3 S -0.000013 0.000005 -0.000007 -0.000004 0.000065 62 N 3 S 0.000028 -0.000037 0.000019 0.000029 0.000065 63 N 3 S -0.001736 0.001508 -0.001035 -0.001212 0.001738 64 N 3 S 0.004066 -0.003462 0.002414 0.002784 -0.004432 65 N 3 S -0.002869 0.002162 -0.001678 -0.001747 0.003352 66 N 3 X -0.000041 -0.000016 -0.000014 0.000012 0.000174 67 N 3 Y -0.000036 -0.000023 -0.000018 0.000021 0.000105 68 N 3 Z 0.000023 0.000013 0.000003 -0.000007 -0.000172 69 N 3 X 0.000342 -0.000003 0.000116 0.000017 -0.001271 70 N 3 Y -0.000098 0.000241 -0.000044 -0.000205 0.000341 71 N 3 Z -0.001077 0.000043 -0.000456 -0.000022 0.002974 72 N 3 X -0.002012 0.000257 -0.001020 -0.000237 0.005099 73 N 3 Y -0.000858 -0.001491 -0.000532 0.001256 0.002215 74 N 3 Z 0.002123 0.000303 0.000886 -0.000259 -0.006501 75 N 3 XX -0.000849 0.000751 -0.000505 -0.000603 0.000868 76 N 3 YY -0.000896 0.000745 -0.000533 -0.000599 0.000968 77 N 3 ZZ -0.000854 0.000736 -0.000508 -0.000591 0.000882 78 N 3 XY -0.000004 0.000007 0.000000 -0.000006 0.000028 79 N 3 XZ -0.000013 -0.000005 -0.000006 0.000004 0.000026 80 N 3 YZ 0.000011 -0.000005 0.000005 0.000004 -0.000032 81 N XXX -0.000073 -0.000014 -0.000027 0.000008 0.000264 82 N YYY -0.000044 -0.000054 -0.000028 0.000046 0.000049 83 N ZZZ 0.000240 -0.000008 0.000101 0.000004 -0.000644 84 N XXY 0.000017 -0.000026 0.000005 0.000022 -0.000050 85 N XXZ 0.000090 -0.000001 0.000039 0.000000 -0.000252 86 N YYX -0.000031 -0.000006 -0.000011 0.000004 0.000120 87 N YYZ 0.000111 -0.000001 0.000048 0.000000 -0.000294 88 N ZZX -0.000030 -0.000001 -0.000010 0.000000 0.000119 89 N ZZY 0.000002 -0.000026 0.000000 0.000022 -0.000021 90 N XYZ 0.000000 0.000003 0.000000 -0.000003 0.000009 91 N 4 S -0.000013 -0.000005 -0.000007 0.000004 0.000065 92 N 4 S 0.000028 0.000037 0.000019 -0.000029 0.000065 93 N 4 S -0.001736 -0.001508 -0.001035 0.001212 0.001738 94 N 4 S 0.004066 0.003462 0.002414 -0.002784 -0.004432 95 N 4 S -0.002869 -0.002162 -0.001678 0.001747 0.003352 96 N 4 X 0.000041 -0.000016 0.000014 0.000012 -0.000174 97 N 4 Y -0.000036 0.000023 -0.000018 -0.000021 0.000105 98 N 4 Z 0.000023 -0.000013 0.000003 0.000007 -0.000172 99 N 4 X -0.000342 -0.000003 -0.000116 0.000017 0.001271 100 N 4 Y -0.000098 -0.000241 -0.000044 0.000205 0.000341 101 N 4 Z -0.001077 -0.000043 -0.000456 0.000022 0.002974 102 N 4 X 0.002012 0.000257 0.001020 -0.000237 -0.005099 103 N 4 Y -0.000858 0.001491 -0.000532 -0.001256 0.002215 104 N 4 Z 0.002123 -0.000303 0.000886 0.000259 -0.006501 105 N 4 XX -0.000849 -0.000751 -0.000505 0.000603 0.000868 106 N 4 YY -0.000896 -0.000745 -0.000533 0.000599 0.000968 107 N 4 ZZ -0.000854 -0.000736 -0.000508 0.000591 0.000882 108 N 4 XY 0.000004 0.000007 0.000000 -0.000006 -0.000028 109 N 4 XZ 0.000013 -0.000005 0.000006 0.000004 -0.000026 110 N 4 YZ 0.000011 0.000005 0.000005 -0.000004 -0.000032 111 N XXX 0.000073 -0.000014 0.000027 0.000008 -0.000264 112 N YYY -0.000044 0.000054 -0.000028 -0.000046 0.000049 113 N ZZZ 0.000240 0.000008 0.000101 -0.000004 -0.000644 114 N XXY 0.000017 0.000026 0.000005 -0.000022 -0.000050 115 N XXZ 0.000090 0.000001 0.000039 0.000000 -0.000252 116 N YYX 0.000031 -0.000006 0.000011 0.000004 -0.000120 117 N YYZ 0.000111 0.000001 0.000048 0.000000 -0.000294 118 N ZZX 0.000030 -0.000001 0.000010 0.000000 -0.000119 119 N ZZY 0.000002 0.000026 0.000000 -0.000022 -0.000021 120 N XYZ 0.000000 0.000003 0.000000 -0.000003 -0.000009 121 H 5 S 0.000031 0.000025 0.000016 -0.000021 -0.000067 122 H 5 S -0.000244 -0.000306 -0.000158 0.000259 0.000392 123 H 5 S -0.000972 0.000424 -0.000388 -0.000376 0.003993 124 H 5 X 0.000012 -0.000014 0.000001 0.000012 -0.000077 125 H 5 Y 0.000012 -0.000003 0.000005 0.000002 -0.000049 126 H 5 Z 0.000003 0.000004 0.000002 -0.000003 0.000007 127 H 6 S 0.000031 -0.000025 0.000016 0.000021 -0.000067 128 H 6 S -0.000244 0.000306 -0.000158 -0.000259 0.000392 129 H 6 S -0.000972 -0.000424 -0.000388 0.000376 0.003993 130 H 6 X -0.000012 -0.000014 -0.000001 0.000012 0.000077 131 H 6 Y 0.000012 0.000003 0.000005 -0.000002 -0.000049 132 H 6 Z 0.000003 -0.000004 0.000002 0.000003 0.000007 133 H 7 S -0.000060 -0.000003 -0.000035 0.000003 0.000158 134 H 7 S 0.000607 0.000045 0.000363 -0.000039 -0.001129 135 H 7 S -0.000519 0.001210 -0.000311 -0.001038 0.001239 136 H 7 X -0.000001 -0.000003 0.000001 0.000002 0.000001 137 H 7 Y -0.000053 0.000003 -0.000031 -0.000003 0.000119 138 H 7 Z 0.000003 -0.000004 0.000002 0.000003 -0.000012 139 H 8 S -0.000060 0.000003 -0.000035 -0.000003 0.000158 140 H 8 S 0.000607 -0.000045 0.000363 0.000039 -0.001129 141 H 8 S -0.000519 -0.001210 -0.000311 0.001038 0.001239 142 H 8 X 0.000001 -0.000003 -0.000001 0.000002 -0.000001 143 H 8 Y -0.000053 -0.000003 -0.000031 0.000003 0.000119 144 H 8 Z 0.000003 0.000004 0.000002 -0.000003 -0.000012 145 NI 9 S -0.000022 0.000000 0.000032 0.000000 -0.003233 146 NI 9 S -0.000052 0.000000 0.000067 0.000000 -0.007588 147 NI 9 S -0.000045 0.000000 0.000112 0.000000 -0.006845 148 NI 9 S -0.000026 0.000000 0.000077 0.000000 -0.003981 149 NI 9 S 0.000601 0.000000 -0.000473 0.000000 0.086169 150 NI 9 S 0.000466 0.000000 -0.000633 0.000000 0.068428 151 NI 9 S -0.001800 0.000000 0.001119 0.000000 -0.258150 152 NI 9 S 0.010183 0.000000 0.000860 0.000000 1.440996 153 NI 9 S -0.057860 0.000000 0.000750 0.000000 -8.222858 154 NI 9 S 0.063376 0.000000 -0.002399 0.000000 9.056901 155 NI 9 X 0.000000 -0.000002 0.000000 0.000054 0.000000 156 NI 9 Y 0.000031 0.000000 -0.000035 0.000000 0.000063 157 NI 9 Z -0.000041 0.000000 -0.000049 0.000000 0.000100 158 NI 9 X 0.000000 -0.000003 0.000000 0.000074 0.000000 159 NI 9 Y 0.000043 0.000000 -0.000049 0.000000 0.000092 160 NI 9 Z -0.000057 0.000000 -0.000068 0.000000 0.000145 161 NI 9 X 0.000000 0.000000 0.000000 0.000011 0.000000 162 NI 9 Y 0.000007 0.000000 -0.000007 0.000000 0.000001 163 NI 9 Z -0.000008 0.000000 -0.000010 0.000000 0.000003 164 NI 9 X 0.000000 0.000003 0.000000 -0.000125 0.000000 165 NI 9 Y -0.000075 0.000000 0.000082 0.000000 -0.000116 166 NI 9 Z 0.000095 0.000000 0.000113 0.000000 -0.000187 167 NI 9 X 0.000000 0.000010 0.000000 -0.000297 0.000000 168 NI 9 Y -0.000165 0.000000 0.000197 0.000000 -0.000458 169 NI 9 Z 0.000231 0.000000 0.000280 0.000000 -0.000708 170 NI 9 X 0.000000 0.000006 0.000000 0.000040 0.000000 171 NI 9 Y 0.000007 0.000000 -0.000031 0.000000 0.000365 172 NI 9 Z -0.000034 0.000000 -0.000060 0.000000 0.000534 173 NI 9 X 0.000000 0.000029 0.000000 -0.000225 0.000000 174 NI 9 Y -0.000086 0.000000 0.000153 0.000000 -0.000952 175 NI 9 Z 0.000205 0.000000 0.000242 0.000000 -0.001493 176 NI 9 X 0.000000 -0.000134 0.000000 0.002171 0.000000 177 NI 9 Y 0.001170 0.000000 -0.001435 0.000000 0.003493 178 NI 9 Z -0.001712 0.000000 -0.002024 0.000000 0.005555 179 NI 9 XX 0.000441 0.000000 0.610947 0.000000 -0.062309 180 NI 9 YY 0.599051 0.000000 -0.268865 0.000000 0.363942 181 NI 9 ZZ -0.595514 0.000000 -0.342124 0.000000 0.254131 182 NI 9 XY 0.000000 0.525502 0.000000 0.447018 0.000000 183 NI 9 XZ 0.000000 -0.454156 0.000000 0.517445 0.000000 184 NI 9 YZ 0.093223 0.000000 -0.305878 0.000000 -0.484623 185 NI 9 XX 0.005385 0.000000 0.328073 0.000000 0.694823 186 NI 9 YY 0.319358 0.000000 -0.144349 0.000000 0.920625 187 NI 9 ZZ -0.307231 0.000000 -0.183918 0.000000 0.862485 188 NI 9 XY 0.000000 0.276301 0.000000 0.240977 0.000000 189 NI 9 XZ 0.000000 -0.238766 0.000000 0.278916 0.000000 190 NI 9 YZ 0.048997 0.000000 -0.165456 0.000000 -0.257638 191 NI 9 XX -0.014646 0.000000 0.216033 0.000000 -2.110790 192 NI 9 YY 0.180172 0.000000 -0.094678 0.000000 -1.965139 193 NI 9 ZZ -0.208101 0.000000 -0.120334 0.000000 -2.003700 194 NI 9 XY 0.000000 0.173139 0.000000 0.158815 0.000000 195 NI 9 XZ 0.000000 -0.149409 0.000000 0.183556 0.000000 196 NI 9 YZ 0.030406 0.000000 -0.108704 0.000000 -0.165688 31 32 33 34 35 -0.0957 0.0070 0.0483 0.0483 0.0491 A' A' A' A'' A' 1 O 1 S 0.000183 0.009929 -0.000504 0.000000 -0.001042 2 O 1 S 0.000946 0.019913 -0.002385 0.000000 -0.004688 3 O 1 S -0.017763 -0.080523 0.042497 0.000000 0.081362 4 O 1 S 0.037818 0.104378 -0.090092 0.000000 -0.172164 5 O 1 S -0.019848 -0.100521 0.053493 0.000000 0.102231 6 O 1 X 0.000000 0.000000 0.000000 -0.002272 0.000000 7 O 1 Y 0.000149 -0.015342 -0.002608 0.000000 0.003107 8 O 1 Z -0.001580 0.040244 0.001433 0.000000 0.031499 9 O 1 X 0.000000 0.000000 0.000000 -0.000453 0.000000 10 O 1 Y -0.001006 -0.010572 0.001550 0.000000 0.006976 11 O 1 Z -0.001416 0.031922 0.002357 0.000000 0.016058 12 O 1 X 0.000000 0.000000 0.000000 -0.008769 0.000000 13 O 1 Y -0.000733 -0.008084 -0.001370 0.000000 0.011464 14 O 1 Z -0.001448 0.036980 -0.001927 0.000000 0.055836 15 O 1 XX -0.008574 -0.034098 0.020446 0.000000 0.039079 16 O 1 YY -0.008738 -0.037477 0.020866 0.000000 0.039650 17 O 1 ZZ -0.008532 -0.035311 0.020344 0.000000 0.039368 18 O 1 XY 0.000000 0.000000 0.000000 -0.000059 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000034 0.000000 20 O 1 YZ -0.000033 -0.000636 0.000096 0.000000 -0.000921 21 O XXX 0.000000 0.000000 0.000000 -0.000241 0.000000 22 O YYY 0.000095 -0.000380 -0.000301 0.000000 -0.000299 23 O ZZZ 0.000162 0.000163 -0.000495 0.000000 0.001204 24 O XXY 0.000078 -0.000452 -0.000188 0.000000 -0.000240 25 O XXZ 0.000085 0.000053 -0.000246 0.000000 0.000499 26 O YYX 0.000000 0.000000 0.000000 -0.000088 0.000000 27 O YYZ 0.000040 -0.000811 -0.000134 0.000000 0.000325 28 O ZZX 0.000000 0.000000 0.000000 -0.000122 0.000000 29 O ZZY 0.000117 -0.000213 -0.000278 0.000000 -0.000182 30 O XYZ 0.000000 0.000000 0.000000 -0.000014 0.000000 31 C 2 S -0.000050 -0.008144 0.000069 0.000000 0.000210 32 C 2 S -0.000041 -0.011095 0.000020 0.000000 0.000208 33 C 2 S -0.001711 -0.285150 0.010586 0.000000 0.004095 34 C 2 S 0.005079 0.763064 -0.027455 0.000000 -0.011990 35 C 2 S -0.004649 -0.736522 0.021454 0.000000 -0.006501 36 C 2 X 0.000000 0.000000 0.000000 0.000172 0.000000 37 C 2 Y -0.000434 0.005847 0.001421 0.000000 -0.010924 38 C 2 Z -0.000606 -0.062088 0.004227 0.000000 -0.036193 39 C 2 X 0.000000 0.000000 0.000000 0.004160 0.000000 40 C 2 Y -0.003646 0.037994 0.012481 0.000000 0.003271 41 C 2 Z -0.007179 -0.082404 0.014553 0.000000 -0.012825 42 C 2 X 0.000000 0.000000 0.000000 0.035878 0.000000 43 C 2 Y -0.015883 -0.168402 0.058357 0.000000 0.073680 44 C 2 Z 0.021823 0.070505 -0.042737 0.000000 -0.177596 45 C 2 XX -0.000756 -0.130016 0.005658 0.000000 0.004034 46 C 2 YY -0.000627 -0.150665 0.004120 0.000000 -0.001463 47 C 2 ZZ -0.000763 -0.128648 0.004864 0.000000 0.002142 48 C 2 XY 0.000000 0.000000 0.000000 0.000269 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 -0.000083 0.000000 50 C 2 YZ 0.000010 0.003160 0.000432 0.000000 -0.001100 51 C XXX 0.000000 0.000000 0.000000 -0.000253 0.000000 52 C YYY 0.000209 -0.001990 -0.000646 0.000000 -0.000182 53 C ZZZ 0.001439 0.005538 -0.002426 0.000000 -0.004405 54 C XXY 0.000014 -0.003769 -0.000203 0.000000 0.000177 55 C XXZ 0.000538 0.001355 -0.000889 0.000000 -0.001769 56 C YYX 0.000000 0.000000 0.000000 -0.000085 0.000000 57 C YYZ 0.000596 0.001586 -0.000997 0.000000 -0.001351 58 C ZZX 0.000000 0.000000 0.000000 -0.000059 0.000000 59 C ZZY 0.000168 -0.001212 -0.000410 0.000000 -0.000740 60 C XYZ 0.000000 0.000000 0.000000 0.000016 0.000000 61 N 3 S 0.000124 0.035922 -0.000019 -0.000406 -0.000134 62 N 3 S 0.000158 0.072087 0.000455 -0.001361 0.000131 63 N 3 S 0.002007 -0.377845 -0.016462 0.022271 -0.013138 64 N 3 S -0.005449 0.615838 0.037917 -0.047987 0.031696 65 N 3 S 0.003892 -0.841419 -0.030750 0.037657 -0.030106 66 N 3 X 0.000288 0.037671 -0.001809 -0.002877 -0.003287 67 N 3 Y 0.000121 -0.098400 -0.005206 -0.000504 -0.008739 68 N 3 Z -0.000267 0.015450 0.000624 0.000694 0.020623 69 N 3 X -0.001680 -0.022556 0.002554 0.000513 0.009692 70 N 3 Y 0.000255 -0.008222 -0.000385 0.003393 -0.002042 71 N 3 Z 0.003165 -0.002019 -0.005585 0.000815 -0.006518 72 N 3 X 0.007389 0.224326 -0.027792 -0.010704 -0.052316 73 N 3 Y 0.003606 -0.409024 -0.031957 -0.021271 -0.059255 74 N 3 Z -0.007451 0.061668 0.015665 0.005305 0.088813 75 N 3 XX 0.001014 -0.176936 -0.008242 0.010862 -0.007200 76 N 3 YY 0.001162 -0.167012 -0.008212 0.010758 -0.005809 77 N 3 ZZ 0.001027 -0.176150 -0.007932 0.010737 -0.006917 78 N 3 XY 0.000044 0.004626 -0.000081 -0.000069 -0.000950 79 N 3 XZ 0.000017 -0.003889 0.000166 0.000007 -0.001803 80 N 3 YZ -0.000043 -0.000949 0.000009 -0.000017 0.001206 81 N XXX 0.000352 0.007940 -0.000749 -0.000549 -0.002094 82 N YYY 0.000112 -0.008886 -0.001093 -0.000774 -0.001444 83 N ZZZ -0.000681 0.001303 0.001203 -0.000090 0.004387 84 N XXY -0.000044 -0.007065 -0.000253 -0.000350 -0.000243 85 N XXZ -0.000270 0.000898 0.000482 -0.000016 0.001780 86 N YYX 0.000162 0.002759 -0.000389 -0.000273 -0.000991 87 N YYZ -0.000319 0.000871 0.000603 -0.000002 0.002292 88 N ZZX 0.000161 0.002559 -0.000316 -0.000217 -0.001178 89 N ZZY -0.000007 -0.004617 -0.000321 -0.000336 -0.000432 90 N XYZ 0.000014 0.000340 -0.000013 0.000011 0.000042 91 N 4 S 0.000124 0.035922 -0.000019 0.000406 -0.000134 92 N 4 S 0.000158 0.072087 0.000455 0.001361 0.000131 93 N 4 S 0.002007 -0.377845 -0.016462 -0.022271 -0.013138 94 N 4 S -0.005449 0.615838 0.037917 0.047987 0.031696 95 N 4 S 0.003892 -0.841419 -0.030750 -0.037657 -0.030106 96 N 4 X -0.000288 -0.037671 0.001809 -0.002877 0.003287 97 N 4 Y 0.000121 -0.098400 -0.005206 0.000504 -0.008739 98 N 4 Z -0.000267 0.015450 0.000624 -0.000694 0.020623 99 N 4 X 0.001680 0.022556 -0.002554 0.000513 -0.009692 100 N 4 Y 0.000255 -0.008222 -0.000385 -0.003393 -0.002042 101 N 4 Z 0.003165 -0.002019 -0.005585 -0.000815 -0.006518 102 N 4 X -0.007389 -0.224326 0.027792 -0.010704 0.052316 103 N 4 Y 0.003606 -0.409024 -0.031957 0.021271 -0.059255 104 N 4 Z -0.007451 0.061668 0.015665 -0.005305 0.088813 105 N 4 XX 0.001014 -0.176936 -0.008242 -0.010862 -0.007200 106 N 4 YY 0.001162 -0.167012 -0.008212 -0.010758 -0.005809 107 N 4 ZZ 0.001027 -0.176150 -0.007932 -0.010737 -0.006917 108 N 4 XY -0.000044 -0.004626 0.000081 -0.000069 0.000950 109 N 4 XZ -0.000017 0.003889 -0.000166 0.000007 0.001803 110 N 4 YZ -0.000043 -0.000949 0.000009 0.000017 0.001206 111 N XXX -0.000352 -0.007940 0.000749 -0.000549 0.002094 112 N YYY 0.000112 -0.008886 -0.001093 0.000774 -0.001444 113 N ZZZ -0.000681 0.001303 0.001203 0.000090 0.004387 114 N XXY -0.000044 -0.007065 -0.000253 0.000350 -0.000243 115 N XXZ -0.000270 0.000898 0.000482 0.000016 0.001780 116 N YYX -0.000162 -0.002759 0.000389 -0.000273 0.000991 117 N YYZ -0.000319 0.000871 0.000603 0.000002 0.002292 118 N ZZX -0.000161 -0.002559 0.000316 -0.000217 0.001178 119 N ZZY -0.000007 -0.004617 -0.000321 0.000336 -0.000432 120 N XYZ -0.000014 -0.000340 0.000013 0.000011 -0.000042 121 H 5 S -0.000056 0.026751 0.000005 -0.000013 0.000669 122 H 5 S 0.000531 0.053869 -0.002808 -0.003187 -0.002328 123 H 5 S 0.006457 0.335893 -0.039376 -0.024154 -0.104621 124 H 5 X -0.000112 -0.006989 0.000417 0.000258 0.001605 125 H 5 Y -0.000082 -0.008333 0.000200 0.000249 0.001037 126 H 5 Z 0.000021 0.004257 -0.000202 -0.000124 0.000621 127 H 6 S -0.000056 0.026751 0.000005 0.000013 0.000669 128 H 6 S 0.000531 0.053869 -0.002808 0.003187 -0.002328 129 H 6 S 0.006457 0.335893 -0.039376 0.024154 -0.104621 130 H 6 X 0.000112 0.006989 -0.000417 0.000258 -0.001605 131 H 6 Y -0.000082 -0.008333 0.000200 -0.000249 0.001037 132 H 6 Z 0.000021 0.004257 -0.000202 0.000124 0.000621 133 H 7 S 0.000248 0.020498 -0.000450 -0.000402 0.001197 134 H 7 S -0.001618 0.043919 0.005728 0.000986 0.014613 135 H 7 S 0.002079 1.081031 0.031653 0.011240 0.076448 136 H 7 X 0.000003 0.005616 0.000053 -0.000068 -0.000045 137 H 7 Y 0.000183 0.024522 0.000155 -0.000129 0.000677 138 H 7 Z -0.000025 -0.001576 -0.000023 -0.000001 0.001406 139 H 8 S 0.000248 0.020498 -0.000450 0.000402 0.001197 140 H 8 S -0.001618 0.043919 0.005728 -0.000986 0.014613 141 H 8 S 0.002079 1.081031 0.031653 -0.011240 0.076448 142 H 8 X -0.000003 -0.005616 -0.000053 -0.000068 0.000045 143 H 8 Y 0.000183 0.024522 0.000155 0.000129 0.000677 144 H 8 Z -0.000025 -0.001576 -0.000023 0.000001 0.001406 145 NI 9 S -0.003940 0.000049 0.000074 0.000000 0.000011 146 NI 9 S -0.009440 0.000081 0.000145 0.000000 0.000029 147 NI 9 S -0.007165 0.000295 0.000316 0.000000 -0.000001 148 NI 9 S -0.003849 0.000201 0.000208 0.000000 -0.000005 149 NI 9 S 0.114484 0.000278 -0.000642 0.000000 -0.000473 150 NI 9 S 0.083836 -0.001040 -0.001575 0.000000 -0.000228 151 NI 9 S -0.349760 -0.001720 0.001393 0.000000 0.001581 152 NI 9 S 2.200793 0.079526 0.021391 0.000000 -0.022365 153 NI 9 S -12.265671 -0.381361 -0.087772 0.000000 0.115150 154 NI 9 S 13.397678 0.415853 0.078830 0.000000 -0.129754 155 NI 9 X 0.000000 0.000000 0.000000 0.025096 0.000000 156 NI 9 Y 0.000124 0.000108 0.021286 0.000000 -0.013478 157 NI 9 Z 0.000171 -0.000495 0.013412 0.000000 0.021102 158 NI 9 X 0.000000 0.000000 0.000000 0.035211 0.000000 159 NI 9 Y 0.000180 0.000161 0.029847 0.000000 -0.018896 160 NI 9 Z 0.000248 -0.000734 0.018810 0.000000 0.029591 161 NI 9 X 0.000000 0.000000 0.000000 0.003745 0.000000 162 NI 9 Y 0.000003 -0.000009 0.003255 0.000000 -0.002120 163 NI 9 Z 0.000003 0.000034 0.002008 0.000000 0.003258 164 NI 9 X 0.000000 0.000000 0.000000 -0.054935 0.000000 165 NI 9 Y -0.000223 -0.000169 -0.046833 0.000000 0.029881 166 NI 9 Z -0.000307 0.000788 -0.029356 0.000000 -0.046562 167 NI 9 X 0.000000 0.000000 0.000000 -0.155349 0.000000 168 NI 9 Y -0.000881 -0.000869 -0.131593 0.000000 0.083650 169 NI 9 Z -0.001220 0.003875 -0.082795 0.000000 -0.130765 170 NI 9 X 0.000000 0.000000 0.000000 0.066542 0.000000 171 NI 9 Y 0.000633 0.000819 0.056345 0.000000 -0.038182 172 NI 9 Z 0.000915 -0.003369 0.034236 0.000000 0.057780 173 NI 9 X 0.000000 0.000000 0.000000 -0.176190 0.000000 174 NI 9 Y -0.001912 -0.001894 -0.146262 0.000000 0.094509 175 NI 9 Z -0.002712 0.008169 -0.091242 0.000000 -0.146447 176 NI 9 X 0.000000 0.000000 0.000000 1.113704 0.000000 177 NI 9 Y 0.006922 0.006035 0.939002 0.000000 -0.592493 178 NI 9 Z 0.009616 -0.027465 0.592843 0.000000 0.929371 179 NI 9 XX 0.461416 0.004628 0.003213 0.000000 -0.001045 180 NI 9 YY 0.133629 0.005077 0.001538 0.000000 -0.000111 181 NI 9 ZZ 0.223116 0.004278 0.001272 0.000000 -0.003411 182 NI 9 XY 0.000000 0.000000 0.000000 -0.001291 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 -0.001683 0.000000 184 NI 9 YZ 0.365565 -0.000336 -0.002422 0.000000 -0.000468 185 NI 9 XX 1.328335 0.033904 0.009750 0.000000 -0.009923 186 NI 9 YY 1.156381 0.034123 0.008424 0.000000 -0.009189 187 NI 9 ZZ 1.203909 0.033482 0.008223 0.000000 -0.011698 188 NI 9 XY 0.000000 0.000000 0.000000 -0.000975 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 -0.001284 0.000000 190 NI 9 YZ 0.193924 -0.000117 -0.001806 0.000000 -0.000384 191 NI 9 XX -2.959241 -0.105847 -0.023514 0.000000 0.031361 192 NI 9 YY -3.081069 -0.105610 -0.021410 0.000000 0.029932 193 NI 9 ZZ -3.048734 -0.104727 -0.021228 0.000000 0.034062 194 NI 9 XY 0.000000 0.000000 0.000000 0.001354 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.001847 0.000000 196 NI 9 YZ 0.137705 -0.000540 0.002344 0.000000 0.000613 36 37 38 39 40 0.0556 0.0565 0.0673 0.0976 0.1783 A' A'' A' A'' A' 1 O 1 S 0.001647 0.000000 0.003506 0.000000 0.017932 2 O 1 S 0.004156 0.000000 0.011013 0.000000 0.046533 3 O 1 S -0.035974 0.000000 -0.144573 0.000000 -0.411925 4 O 1 S 0.068585 0.000000 0.290945 0.000000 0.788366 5 O 1 S -0.054195 0.000000 -0.198642 0.000000 -0.747872 6 O 1 X 0.000000 0.088036 0.000000 -0.001709 0.000000 7 O 1 Y -0.083242 0.000000 0.049732 0.000000 0.033572 8 O 1 Z -0.264531 0.000000 -0.017750 0.000000 -0.075873 9 O 1 X 0.000000 0.105076 0.000000 0.010035 0.000000 10 O 1 Y -0.054634 0.000000 0.034108 0.000000 -0.010834 11 O 1 Z -0.189415 0.000000 -0.011674 0.000000 -0.000683 12 O 1 X 0.000000 -0.036769 0.000000 -0.022461 0.000000 13 O 1 Y -0.143618 0.000000 0.041772 0.000000 -0.018751 14 O 1 Z -0.383403 0.000000 -0.007310 0.000000 -0.193265 15 O 1 XX -0.016831 0.000000 -0.068558 0.000000 -0.187822 16 O 1 YY -0.012083 0.000000 -0.072246 0.000000 -0.191662 17 O 1 ZZ -0.021671 0.000000 -0.069415 0.000000 -0.191638 18 O 1 XY 0.000000 -0.000264 0.000000 -0.005372 0.000000 19 O 1 XZ 0.000000 0.000080 0.000000 0.002434 0.000000 20 O 1 YZ 0.010221 0.000000 0.000682 0.000000 -0.002527 21 O XXX 0.000000 -0.007375 0.000000 -0.001763 0.000000 22 O YYY 0.000410 0.000000 -0.001648 0.000000 0.006104 23 O ZZZ -0.003411 0.000000 0.000399 0.000000 -0.008787 24 O XXY -0.000814 0.000000 -0.000475 0.000000 0.001273 25 O XXZ -0.001674 0.000000 0.000191 0.000000 -0.003488 26 O YYX 0.000000 -0.003296 0.000000 -0.002401 0.000000 27 O YYZ 0.001857 0.000000 -0.000018 0.000000 -0.006341 28 O ZZX 0.000000 -0.003117 0.000000 -0.001228 0.000000 29 O ZZY -0.003121 0.000000 -0.000672 0.000000 0.003595 30 O XYZ 0.000000 0.000139 0.000000 0.000500 0.000000 31 C 2 S -0.002195 0.000000 -0.006251 0.000000 0.034276 32 C 2 S -0.003639 0.000000 -0.009934 0.000000 0.058619 33 C 2 S 0.038218 0.000000 -0.063191 0.000000 -0.165413 34 C 2 S -0.091659 0.000000 0.185552 0.000000 0.216108 35 C 2 S 0.308566 0.000000 0.244863 0.000000 -3.134173 36 C 2 X 0.000000 -0.089194 0.000000 -0.092232 0.000000 37 C 2 Y 0.137762 0.000000 0.041638 0.000000 -0.115404 38 C 2 Z 0.458190 0.000000 -0.025725 0.000000 -0.008519 39 C 2 X 0.000000 -0.101417 0.000000 -0.073804 0.000000 40 C 2 Y 0.206724 0.000000 0.008713 0.000000 -0.598750 41 C 2 Z 0.599889 0.000000 -0.027420 0.000000 -0.157040 42 C 2 X 0.000000 0.874867 0.000000 0.462243 0.000000 43 C 2 Y 0.173719 0.000000 -0.201890 0.000000 -1.289095 44 C 2 Z 0.403528 0.000000 0.023873 0.000000 1.424716 45 C 2 XX 0.015346 0.000000 -0.066981 0.000000 -0.039785 46 C 2 YY 0.026175 0.000000 -0.005723 0.000000 -0.071062 47 C 2 ZZ 0.011324 0.000000 -0.025614 0.000000 -0.074102 48 C 2 XY 0.000000 -0.008544 0.000000 0.018352 0.000000 49 C 2 XZ 0.000000 0.006602 0.000000 -0.002439 0.000000 50 C 2 YZ 0.020938 0.000000 -0.009024 0.000000 -0.000261 51 C XXX 0.000000 -0.001971 0.000000 -0.011366 0.000000 52 C YYY -0.012631 0.000000 0.006052 0.000000 0.053906 53 C ZZZ -0.034870 0.000000 0.001357 0.000000 0.037870 54 C XXY -0.005431 0.000000 0.000342 0.000000 0.016052 55 C XXZ -0.012337 0.000000 0.001365 0.000000 0.014885 56 C YYX 0.000000 -0.000127 0.000000 0.007554 0.000000 57 C YYZ -0.015748 0.000000 -0.002009 0.000000 0.008921 58 C ZZX 0.000000 -0.002075 0.000000 0.000131 0.000000 59 C ZZY -0.005114 0.000000 0.002024 0.000000 0.026081 60 C XYZ 0.000000 0.000669 0.000000 -0.002999 0.000000 61 N 3 S 0.001548 0.031076 0.017535 0.007516 -0.013906 62 N 3 S 0.006013 0.063711 0.034896 0.011914 -0.045200 63 N 3 S -0.108575 -0.361200 -0.165536 0.036688 0.686135 64 N 3 S 0.233786 0.610100 0.255635 -0.131864 -1.467097 65 N 3 S -0.183870 -0.799984 -0.389609 0.010604 1.352654 66 N 3 X -0.014418 0.117763 0.079598 -0.121431 0.048616 67 N 3 Y -0.042395 -0.056270 0.151073 -0.147477 -0.037807 68 N 3 Z -0.166660 -0.015300 -0.037804 0.040275 -0.071579 69 N 3 X -0.022125 -0.011877 0.002650 -0.032305 -0.115467 70 N 3 Y -0.008190 -0.001728 0.011598 0.021146 -0.012613 71 N 3 Z -0.091678 -0.009521 -0.004103 -0.003919 -0.085340 72 N 3 X -0.062444 0.495443 0.345175 -0.605404 1.364938 73 N 3 Y -0.102376 -0.281820 0.747183 -0.916384 -0.428616 74 N 3 Z -0.370354 -0.017559 -0.186557 0.238971 -0.046026 75 N 3 XX -0.051930 -0.166728 -0.061170 0.015755 0.311450 76 N 3 YY -0.059140 -0.159260 -0.085019 0.031501 0.344917 77 N 3 ZZ -0.046292 -0.171210 -0.077924 0.017783 0.332056 78 N 3 XY 0.006399 0.002187 0.006762 -0.011240 0.014715 79 N 3 XZ 0.021304 -0.001227 -0.004231 0.002721 -0.002687 80 N 3 YZ -0.011703 -0.003095 0.001095 -0.002384 -0.004628 81 N XXX 0.000525 0.014728 0.009515 -0.012374 0.031481 82 N YYY -0.004869 -0.003955 0.021287 -0.023091 -0.006578 83 N ZZZ -0.007653 -0.000980 -0.005087 0.005939 0.010256 84 N XXY -0.001636 -0.005056 0.007861 -0.012526 -0.000618 85 N XXZ -0.002888 0.000236 -0.001089 0.003177 0.000384 86 N YYX -0.000742 0.007298 0.005457 -0.007218 0.016704 87 N YYZ -0.005341 -0.000959 -0.003038 0.003489 0.002808 88 N ZZX 0.002584 0.007581 0.003926 -0.004365 0.015605 89 N ZZY -0.001518 -0.003575 0.008893 -0.010899 -0.002336 90 N XYZ -0.001049 0.000710 -0.000092 0.000318 0.001173 91 N 4 S 0.001548 -0.031076 0.017535 -0.007516 -0.013906 92 N 4 S 0.006013 -0.063711 0.034896 -0.011914 -0.045200 93 N 4 S -0.108575 0.361200 -0.165536 -0.036688 0.686135 94 N 4 S 0.233786 -0.610100 0.255635 0.131864 -1.467097 95 N 4 S -0.183870 0.799984 -0.389609 -0.010604 1.352654 96 N 4 X 0.014418 0.117763 -0.079598 -0.121431 -0.048616 97 N 4 Y -0.042395 0.056270 0.151073 0.147477 -0.037807 98 N 4 Z -0.166660 0.015300 -0.037804 -0.040275 -0.071579 99 N 4 X 0.022125 -0.011877 -0.002650 -0.032305 0.115467 100 N 4 Y -0.008190 0.001728 0.011598 -0.021146 -0.012613 101 N 4 Z -0.091678 0.009521 -0.004103 0.003919 -0.085340 102 N 4 X 0.062444 0.495443 -0.345175 -0.605404 -1.364938 103 N 4 Y -0.102376 0.281820 0.747183 0.916384 -0.428616 104 N 4 Z -0.370354 0.017559 -0.186557 -0.238971 -0.046026 105 N 4 XX -0.051930 0.166728 -0.061170 -0.015755 0.311450 106 N 4 YY -0.059140 0.159260 -0.085019 -0.031501 0.344917 107 N 4 ZZ -0.046292 0.171210 -0.077924 -0.017783 0.332056 108 N 4 XY -0.006399 0.002187 -0.006762 -0.011240 -0.014715 109 N 4 XZ -0.021304 -0.001227 0.004231 0.002721 0.002687 110 N 4 YZ -0.011703 0.003095 0.001095 0.002384 -0.004628 111 N XXX -0.000525 0.014728 -0.009515 -0.012374 -0.031481 112 N YYY -0.004869 0.003955 0.021287 0.023091 -0.006578 113 N ZZZ -0.007653 0.000980 -0.005087 -0.005939 0.010256 114 N XXY -0.001636 0.005056 0.007861 0.012526 -0.000618 115 N XXZ -0.002888 -0.000236 -0.001089 -0.003177 0.000384 116 N YYX 0.000742 0.007298 -0.005457 -0.007218 -0.016704 117 N YYZ -0.005341 0.000959 -0.003038 -0.003489 0.002808 118 N ZZX -0.002584 0.007581 -0.003926 -0.004365 -0.015605 119 N ZZY -0.001518 0.003575 0.008893 0.010899 -0.002336 120 N XYZ 0.001049 0.000710 0.000092 0.000318 -0.001173 121 H 5 S -0.008450 0.015463 0.029913 -0.013046 -0.010432 122 H 5 S -0.026697 -0.024076 0.068755 -0.106843 0.080677 123 H 5 S 0.033654 1.175656 1.448579 -1.401555 0.392728 124 H 5 X -0.002944 -0.018301 -0.022802 0.013431 0.012171 125 H 5 Y -0.005424 -0.012639 -0.006736 0.006722 -0.013139 126 H 5 Z -0.011003 0.006204 0.006363 -0.004663 0.002329 127 H 6 S -0.008450 -0.015463 0.029913 0.013046 -0.010432 128 H 6 S -0.026697 0.024076 0.068755 0.106843 0.080677 129 H 6 S 0.033654 -1.175656 1.448579 1.401555 0.392728 130 H 6 X 0.002944 -0.018301 0.022802 0.013431 -0.012171 131 H 6 Y -0.005424 0.012639 -0.006736 -0.006722 -0.013139 132 H 6 Z -0.011003 -0.006204 0.006363 0.004663 0.002329 133 H 7 S -0.014903 0.029923 -0.007162 0.021442 0.025060 134 H 7 S -0.045051 0.015655 -0.057895 0.066476 0.129334 135 H 7 S 0.112567 1.084995 -1.005491 1.701631 0.283756 136 H 7 X 0.001208 -0.001536 0.001966 -0.009570 0.011862 137 H 7 Y 0.001349 0.020048 -0.010452 0.020783 -0.003149 138 H 7 Z -0.014433 -0.002949 0.000389 -0.001847 -0.001700 139 H 8 S -0.014903 -0.029923 -0.007162 -0.021442 0.025060 140 H 8 S -0.045051 -0.015655 -0.057895 -0.066476 0.129334 141 H 8 S 0.112567 -1.084995 -1.005491 -1.701631 0.283756 142 H 8 X -0.001208 -0.001536 -0.001966 -0.009570 -0.011862 143 H 8 Y 0.001349 -0.020048 -0.010452 -0.020783 -0.003149 144 H 8 Z -0.014433 0.002949 0.000389 0.001847 -0.001700 145 NI 9 S 0.000016 0.000000 0.000079 0.000000 0.000773 146 NI 9 S 0.000029 0.000000 0.000116 0.000000 0.000936 147 NI 9 S 0.000075 0.000000 0.000570 0.000000 0.006773 148 NI 9 S 0.000050 0.000000 0.000394 0.000000 0.004745 149 NI 9 S -0.000072 0.000000 0.001218 0.000000 0.021574 150 NI 9 S -0.000333 0.000000 -0.001683 0.000000 -0.016622 151 NI 9 S 0.000110 0.000000 -0.005443 0.000000 -0.085661 152 NI 9 S -0.002345 0.000000 0.163098 0.000000 1.886543 153 NI 9 S 0.012451 0.000000 -0.791632 0.000000 -9.252601 154 NI 9 S -0.021189 0.000000 0.856650 0.000000 9.865346 155 NI 9 X 0.000000 0.000419 0.000000 -0.000321 0.000000 156 NI 9 Y -0.001389 0.000000 -0.000408 0.000000 -0.000465 157 NI 9 Z 0.001827 0.000000 0.002017 0.000000 0.002305 158 NI 9 X 0.000000 0.000580 0.000000 -0.000425 0.000000 159 NI 9 Y -0.001935 0.000000 -0.000561 0.000000 -0.000580 160 NI 9 Z 0.002556 0.000000 0.002766 0.000000 0.002877 161 NI 9 X 0.000000 0.000085 0.000000 -0.000120 0.000000 162 NI 9 Y -0.000255 0.000000 -0.000100 0.000000 -0.000283 163 NI 9 Z 0.000300 0.000000 0.000484 0.000000 0.001364 164 NI 9 X 0.000000 -0.000981 0.000000 0.000903 0.000000 165 NI 9 Y 0.003182 0.000000 0.001008 0.000000 0.001621 166 NI 9 Z -0.004085 0.000000 -0.004925 0.000000 -0.007900 167 NI 9 X 0.000000 -0.002429 0.000000 0.001452 0.000000 168 NI 9 Y 0.008342 0.000000 0.002305 0.000000 0.001375 169 NI 9 Z -0.011193 0.000000 -0.011204 0.000000 -0.006791 170 NI 9 X 0.000000 0.000695 0.000000 0.000512 0.000000 171 NI 9 Y -0.003199 0.000000 -0.000654 0.000000 0.002522 172 NI 9 Z 0.004645 0.000000 0.002193 0.000000 -0.013274 173 NI 9 X 0.000000 -0.001987 0.000000 -0.001021 0.000000 174 NI 9 Y 0.008008 0.000000 0.001494 0.000000 -0.006531 175 NI 9 Z -0.011590 0.000000 -0.006184 0.000000 0.033157 176 NI 9 X 0.000000 0.017483 0.000000 -0.010273 0.000000 177 NI 9 Y -0.059030 0.000000 -0.016125 0.000000 -0.008184 178 NI 9 Z 0.079019 0.000000 0.079539 0.000000 0.040545 179 NI 9 XX 0.001073 0.000000 0.011333 0.000000 0.157342 180 NI 9 YY 0.001082 0.000000 0.011796 0.000000 0.158716 181 NI 9 ZZ 0.000059 0.000000 0.010412 0.000000 0.150131 182 NI 9 XY 0.000000 -0.000007 0.000000 -0.000072 0.000000 183 NI 9 XZ 0.000000 -0.000016 0.000000 0.000456 0.000000 184 NI 9 YZ 0.000370 0.000000 -0.000311 0.000000 0.000049 185 NI 9 XX 0.000012 0.000000 0.072112 0.000000 0.869890 186 NI 9 YY 0.000001 0.000000 0.072368 0.000000 0.870380 187 NI 9 ZZ -0.000822 0.000000 0.071189 0.000000 0.862602 188 NI 9 XY 0.000000 -0.000001 0.000000 -0.000071 0.000000 189 NI 9 XZ 0.000000 -0.000018 0.000000 0.000420 0.000000 190 NI 9 YZ 0.000335 0.000000 -0.000108 0.000000 0.000686 191 NI 9 XX 0.004520 0.000000 -0.215605 0.000000 -2.454521 192 NI 9 YY 0.004547 0.000000 -0.215565 0.000000 -2.452846 193 NI 9 ZZ 0.006023 0.000000 -0.213409 0.000000 -2.433654 194 NI 9 XY 0.000000 -0.000005 0.000000 0.000187 0.000000 195 NI 9 XZ 0.000000 0.000034 0.000000 -0.000880 0.000000 196 NI 9 YZ -0.000693 0.000000 -0.000563 0.000000 -0.006054 ---------------------------------- properties for the U-B3LYP density ---------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -2793.6113638062 TWO ELECTRON ENERGY = 864.6718577695 NUCLEAR REPULSION ENERGY = 195.3092357957 ------------------ TOTAL ENERGY = -1733.6302702409 ELECTRON-ELECTRON POTENTIAL ENERGY = 864.6718577695 NUCLEUS-ELECTRON POTENTIAL ENERGY = -4524.2494534934 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 195.3092357957 ------------------ TOTAL POTENTIAL ENERGY = -3464.2683599281 TOTAL KINETIC ENERGY = 1730.6380896872 VIRIAL RATIO (V/T) = 2.0017289464 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL ALPHA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 9 1.000000 1.000000 1.000000 1.000000 1.000000 6 7 8 9 10 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.999732 0.000005 -0.000005 -0.000090 0.000000 2 0.000259 -0.000018 0.000169 0.999915 0.000000 3 0.000004 0.499912 0.499837 0.000067 0.000000 4 0.000004 0.499912 0.499837 0.000067 0.000000 5 0.000000 0.000049 0.000034 0.000011 0.000000 6 0.000000 0.000049 0.000034 0.000011 0.000000 7 0.000000 0.000046 0.000048 0.000010 0.000000 8 0.000000 0.000046 0.000048 0.000010 0.000000 9 0.000000 0.000000 0.000000 0.000000 1.000000 11 12 13 14 15 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.493870 0.206004 2 0.000000 0.000000 0.000000 0.313416 0.179738 3 0.000000 0.000000 0.000000 0.087247 0.257587 4 0.000000 0.000000 0.000000 0.087247 0.257587 5 0.000000 0.000000 0.000000 0.005660 0.018874 6 0.000000 0.000000 0.000000 0.005660 0.018874 7 0.000000 0.000000 0.000000 0.003449 0.030668 8 0.000000 0.000000 0.000000 0.003449 0.030668 9 1.000000 1.000000 1.000000 0.000000 0.000000 16 17 18 19 20 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.003601 0.047018 0.046770 0.062045 0.010605 2 0.111952 0.237020 0.197864 0.020306 0.099387 3 0.359555 0.263519 0.264594 0.287298 0.289572 4 0.359555 0.263519 0.264594 0.287298 0.289572 5 0.045842 0.061447 0.004238 0.071280 0.136332 6 0.045842 0.061447 0.004238 0.071280 0.136332 7 0.036827 0.033015 0.108851 0.100246 0.019100 8 0.036827 0.033015 0.108851 0.100246 0.019100 9 0.000000 0.000000 0.000000 0.000000 0.000000 21 22 23 24 25 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.243643 0.693172 0.088706 0.525190 0.734897 2 0.392853 0.197611 0.015796 0.023860 0.054651 3 0.179892 0.033931 0.438930 0.222694 0.091430 4 0.179892 0.033931 0.438930 0.222694 0.091430 5 0.000711 0.003683 0.003356 0.001020 0.002642 6 0.000711 0.003683 0.003356 0.001020 0.002642 7 0.001148 0.016994 0.005464 0.001755 0.011153 8 0.001148 0.016994 0.005464 0.001755 0.011153 9 0.000002 0.000003 0.000000 0.000013 0.000000 26 27 28 29 30 1.000000 1.000000 1.000000 1.000000 1.000000 1 -0.000001 0.000000 0.000000 0.000000 -0.000008 2 0.000009 0.000001 0.000002 0.000000 0.000126 3 -0.000001 0.000000 0.000000 0.000000 -0.000008 4 -0.000001 0.000000 0.000000 0.000000 -0.000008 5 0.000000 0.000000 0.000000 0.000000 0.000006 6 0.000000 0.000000 0.000000 0.000000 0.000006 7 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.999992 1.000000 0.999998 1.000000 0.999886 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL BETA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 9 1.000000 1.000000 1.000000 1.000000 1.000000 6 7 8 9 10 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.999732 0.000005 -0.000005 -0.000090 0.000000 2 0.000259 -0.000018 0.000169 0.999915 0.000000 3 0.000004 0.499912 0.499837 0.000067 0.000000 4 0.000004 0.499912 0.499837 0.000067 0.000000 5 0.000000 0.000049 0.000034 0.000011 0.000000 6 0.000000 0.000049 0.000034 0.000011 0.000000 7 0.000000 0.000046 0.000048 0.000010 0.000000 8 0.000000 0.000046 0.000048 0.000010 0.000000 9 0.000000 0.000000 0.000000 0.000000 1.000000 11 12 13 14 15 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.493870 0.206004 2 0.000000 0.000000 0.000000 0.313416 0.179738 3 0.000000 0.000000 0.000000 0.087247 0.257587 4 0.000000 0.000000 0.000000 0.087247 0.257587 5 0.000000 0.000000 0.000000 0.005660 0.018874 6 0.000000 0.000000 0.000000 0.005660 0.018874 7 0.000000 0.000000 0.000000 0.003449 0.030668 8 0.000000 0.000000 0.000000 0.003449 0.030668 9 1.000000 1.000000 1.000000 0.000000 0.000000 16 17 18 19 20 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.003601 0.047018 0.046770 0.062045 0.010605 2 0.111952 0.237020 0.197864 0.020306 0.099387 3 0.359555 0.263519 0.264594 0.287298 0.289572 4 0.359555 0.263519 0.264594 0.287298 0.289572 5 0.045842 0.061447 0.004238 0.071280 0.136332 6 0.045842 0.061447 0.004238 0.071280 0.136332 7 0.036827 0.033015 0.108851 0.100246 0.019100 8 0.036827 0.033015 0.108851 0.100246 0.019100 9 0.000000 0.000000 0.000000 0.000000 0.000000 21 22 23 24 25 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.243643 0.693172 0.088706 0.525190 0.734897 2 0.392853 0.197611 0.015796 0.023860 0.054651 3 0.179892 0.033931 0.438930 0.222694 0.091430 4 0.179892 0.033931 0.438930 0.222694 0.091430 5 0.000711 0.003683 0.003356 0.001020 0.002642 6 0.000711 0.003683 0.003356 0.001020 0.002642 7 0.001148 0.016994 0.005464 0.001755 0.011153 8 0.001148 0.016994 0.005464 0.001755 0.011153 9 0.000002 0.000003 0.000000 0.000013 0.000000 26 27 28 29 30 1.000000 1.000000 1.000000 1.000000 1.000000 1 -0.000001 0.000000 0.000000 0.000000 -0.000008 2 0.000009 0.000001 0.000002 0.000000 0.000126 3 -0.000001 0.000000 0.000000 0.000000 -0.000008 4 -0.000001 0.000000 0.000000 0.000000 -0.000008 5 0.000000 0.000000 0.000000 0.000000 0.000006 6 0.000000 0.000000 0.000000 0.000000 0.000006 7 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.999992 1.000000 0.999998 1.000000 0.999886 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 O 0.000000 0.000000 2 C 0.000000 0.000000 3 N 0.000000 0.000000 4 N 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 NI 0.000000 0.000000 ********* ALL ELECTRONS ******** ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.06489 1.04133 2 O 1 S 0.85886 0.81637 3 O 1 S 0.07815 0.31659 4 O 1 S 1.28254 0.38510 5 O 1 S 0.65175 0.39528 6 O 1 X 0.80500 0.58964 7 O 1 Y 0.65898 0.45787 8 O 1 Z 0.66129 0.47925 9 O 1 X 0.63395 0.44834 10 O 1 Y 0.42166 0.36403 11 O 1 Z 0.54378 0.38203 12 O 1 X 0.32961 0.30172 13 O 1 Y 0.18023 0.23021 14 O 1 Z 0.27099 0.27609 15 O 1 XX -0.05656 0.19124 16 O 1 YY -0.03719 0.18766 17 O 1 ZZ -0.05292 0.19395 18 O 1 XY 0.00296 0.00191 19 O 1 XZ 0.00028 0.00024 20 O 1 YZ 0.00456 0.00508 21 O XXX -0.00431 0.21075 22 O YYY 0.01344 0.20349 23 O ZZZ -0.00247 0.17446 24 O XXY -0.00172 0.07188 25 O XXZ -0.00198 0.08013 26 O YYX 0.00193 0.10157 27 O YYZ 0.00270 0.09628 28 O ZZX -0.00034 0.10009 29 O ZZY 0.00015 0.07853 30 O XYZ 0.00009 0.00018 31 C 2 S 1.11342 1.06261 32 C 2 S 0.81076 0.78756 33 C 2 S 0.13158 0.25279 34 C 2 S 0.78772 0.24303 35 C 2 S 0.09774 0.17055 36 C 2 X 0.53588 0.33077 37 C 2 Y 0.58296 0.36929 38 C 2 Z 0.41954 0.27049 39 C 2 X 0.29274 0.23469 40 C 2 Y 0.24079 0.22384 41 C 2 Z 0.32715 0.23264 42 C 2 X 0.03273 0.12643 43 C 2 Y 0.04834 0.14532 44 C 2 Z 0.05885 0.12953 45 C 2 XX 0.03162 0.14625 46 C 2 YY 0.05358 0.17433 47 C 2 ZZ -0.01370 0.09852 48 C 2 XY 0.06504 0.09423 49 C 2 XZ 0.02416 0.03422 50 C 2 YZ 0.03130 0.04326 51 C XXX 0.00104 0.15810 52 C YYY 0.00707 0.18218 53 C ZZZ -0.00950 0.09741 54 C XXY 0.00034 0.08603 55 C XXZ 0.00545 0.06718 56 C YYX 0.01038 0.10796 57 C YYZ 0.01189 0.09037 58 C ZZX -0.00586 0.05458 59 C ZZY -0.00632 0.05663 60 C XYZ 0.00317 0.00936 61 N 3 S 1.07750 1.04225 62 N 3 S 0.84458 0.80465 63 N 3 S 0.11409 0.27861 64 N 3 S 0.96447 0.30922 65 N 3 S 0.47949 0.26908 66 N 3 X 0.57263 0.39482 67 N 3 Y 0.57987 0.40631 68 N 3 Z 0.72147 0.53064 69 N 3 X 0.42695 0.31842 70 N 3 Y 0.42697 0.33597 71 N 3 Z 0.61955 0.43423 72 N 3 X 0.15534 0.18431 73 N 3 Y 0.15029 0.20352 74 N 3 Z 0.41821 0.34222 75 N 3 XX 0.00181 0.16459 76 N 3 YY 0.00126 0.17167 77 N 3 ZZ -0.02663 0.13777 78 N 3 XY 0.00477 0.00896 79 N 3 XZ 0.00275 0.00370 80 N 3 YZ 0.00090 0.00112 81 N XXX 0.00763 0.18254 82 N YYY 0.00999 0.19521 83 N ZZZ -0.01286 0.19839 84 N XXY 0.00438 0.09020 85 N XXZ 0.00618 0.10539 86 N YYX 0.00370 0.08816 87 N YYZ 0.00440 0.09923 88 N ZZX -0.00433 0.06786 89 N ZZY -0.00361 0.06717 90 N XYZ 0.00036 0.00138 91 N 4 S 1.07750 1.04225 92 N 4 S 0.84458 0.80465 93 N 4 S 0.11409 0.27861 94 N 4 S 0.96447 0.30922 95 N 4 S 0.47949 0.26908 96 N 4 X 0.57263 0.39482 97 N 4 Y 0.57987 0.40631 98 N 4 Z 0.72147 0.53064 99 N 4 X 0.42695 0.31842 100 N 4 Y 0.42697 0.33597 101 N 4 Z 0.61955 0.43423 102 N 4 X 0.15534 0.18431 103 N 4 Y 0.15029 0.20352 104 N 4 Z 0.41821 0.34222 105 N 4 XX 0.00181 0.16459 106 N 4 YY 0.00126 0.17167 107 N 4 ZZ -0.02663 0.13777 108 N 4 XY 0.00477 0.00896 109 N 4 XZ 0.00275 0.00370 110 N 4 YZ 0.00090 0.00112 111 N XXX 0.00763 0.18254 112 N YYY 0.00999 0.19521 113 N ZZZ -0.01286 0.19839 114 N XXY 0.00438 0.09020 115 N XXZ 0.00618 0.10539 116 N YYX 0.00370 0.08816 117 N YYZ 0.00440 0.09923 118 N ZZX -0.00433 0.06786 119 N ZZY -0.00361 0.06717 120 N XYZ 0.00036 0.00138 121 H 5 S 0.27597 0.23030 122 H 5 S 0.35722 0.30463 123 H 5 S 0.05208 0.12046 124 H 5 X 0.01012 0.01928 125 H 5 Y 0.00597 0.01157 126 H 5 Z 0.00902 0.01919 127 H 6 S 0.27597 0.23030 128 H 6 S 0.35722 0.30463 129 H 6 S 0.05208 0.12046 130 H 6 X 0.01012 0.01928 131 H 6 Y 0.00597 0.01157 132 H 6 Z 0.00902 0.01919 133 H 7 S 0.27835 0.24006 134 H 7 S 0.37864 0.31514 135 H 7 S 0.05470 0.12083 136 H 7 X 0.00390 0.00650 137 H 7 Y 0.01274 0.02501 138 H 7 Z 0.00921 0.01891 139 H 8 S 0.27835 0.24006 140 H 8 S 0.37864 0.31514 141 H 8 S 0.05470 0.12083 142 H 8 X 0.00390 0.00650 143 H 8 Y 0.01274 0.02501 144 H 8 Z 0.00921 0.01891 145 NI 9 S 0.30852 0.34764 146 NI 9 S 0.66437 0.70223 147 NI 9 S 0.76097 0.66684 148 NI 9 S 0.21840 0.39245 149 NI 9 S 0.97810 0.87676 150 NI 9 S 1.01385 0.94183 151 NI 9 S 1.02702 0.48294 152 NI 9 S 1.05344 0.44018 153 NI 9 S -4.58398 0.17277 154 NI 9 S 9.39784 0.26517 155 NI 9 X 0.68228 0.68830 156 NI 9 Y 0.68220 0.68827 157 NI 9 Z 0.68222 0.68828 158 NI 9 X 0.86355 0.84668 159 NI 9 Y 0.86347 0.84684 160 NI 9 Z 0.86349 0.84680 161 NI 9 X 0.46093 0.48938 162 NI 9 Y 0.46100 0.48964 163 NI 9 Z 0.46098 0.48958 164 NI 9 X 0.58302 0.58351 165 NI 9 Y 0.58551 0.58542 166 NI 9 Z 0.58488 0.58497 167 NI 9 X 1.02572 0.89381 168 NI 9 Y 1.02793 0.89459 169 NI 9 Z 1.02751 0.89447 170 NI 9 X 0.37291 0.42658 171 NI 9 Y 0.36805 0.42404 172 NI 9 Z 0.36921 0.42463 173 NI 9 X 0.01093 0.06642 174 NI 9 Y 0.01110 0.06588 175 NI 9 Z 0.01098 0.06597 176 NI 9 X 0.00067 0.00533 177 NI 9 Y 0.00077 0.00535 178 NI 9 Z 0.00079 0.00538 179 NI 9 XX 0.67802 1.02730 180 NI 9 YY 0.84195 1.00271 181 NI 9 ZZ 0.83658 1.04732 182 NI 9 XY 1.20091 1.14964 183 NI 9 XZ 1.19698 1.14585 184 NI 9 YZ 0.85165 0.81526 185 NI 9 XX 0.36942 0.37583 186 NI 9 YY 1.02733 0.50668 187 NI 9 ZZ 0.86331 0.48936 188 NI 9 XY 0.57623 0.63187 189 NI 9 XZ 0.57762 0.63327 190 NI 9 YZ 0.41198 0.45166 191 NI 9 XX -1.23957 0.17694 192 NI 9 YY -1.91622 0.35177 193 NI 9 ZZ -1.72477 0.30770 194 NI 9 XY 0.22286 0.21849 195 NI 9 XZ 0.22539 0.22087 196 NI 9 YZ 0.16149 0.15821 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 7.7891581 2 0.7269938 4.3693032 3 -0.1127190 0.3308583 6.7517516 4 -0.1127190 0.3308583 -0.1232189 6.7517516 5 0.0046755 -0.0180149 0.3565147 0.0065112 0.3841988 6 0.0046755 -0.0180149 0.0065112 0.3565147 -0.0002953 7 0.0051200 -0.0161508 0.3374018 0.0050189 -0.0231641 8 0.0051200 -0.0161508 0.0050189 0.3374018 -0.0000537 9 0.0000025 0.0001543 -0.0000035 -0.0000035 0.0000024 6 7 8 9 6 0.3841988 7 -0.0000537 0.4306384 8 -0.0231641 -0.0012662 0.4306384 9 0.0000024 0.0000001 0.0000001 27.9996329 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.310307 -0.310307 8.181288 -0.181288 2 C 5.689837 0.310163 6.080159 -0.080159 3 N 7.552115 -0.552115 7.437587 -0.437587 4 N 7.552115 -0.552115 7.437587 -0.437587 5 H 0.710375 0.289625 0.705428 0.294572 6 H 0.710375 0.289625 0.705428 0.294572 7 H 0.737544 0.262456 0.726439 0.273561 8 H 0.737544 0.262456 0.726439 0.273561 9 NI 27.999788 0.000212 27.999644 0.000356 ------------------------------- 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 1.218 2.048 2 3 1.377 1.109 2 4 1.377 1.109 3 5 1.004 0.895 3 7 1.004 0.901 4 6 1.004 0.895 4 8 1.004 0.901 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 2.181 2.181 0.000 2 C 4.292 4.292 0.000 3 N 2.959 2.959 0.000 4 N 2.959 2.959 0.000 5 H 0.926 0.926 0.000 6 H 0.926 0.926 0.000 7 H 0.930 0.930 0.000 8 H 0.930 0.930 0.000 9 NI 0.001 0.001 0.000 ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- 1 O 8.0 0.0000000 2 C 6.0 0.0000000 3 N 7.0 0.0000000 4 N 7.0 0.0000000 5 H 1.0 0.0000000 6 H 1.0 0.0000000 7 H 1.0 0.0000000 8 H 1.0 0.0000000 9 NI 28.0 0.0000005 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 1.253676 5.568400 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 4.412023 -0.322924 4.423825 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.14 , TOTAL = 7056.0 SECONDS ( 117.6 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 6862.2 SECONDS ( 114.4 MIN) CPU UTILIZATION: STEP = 97.81%, TOTAL = 102.82% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 7056.0 SECONDS ( 117.6 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6862.2 SECONDS ( 114.4 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.82% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -1733.6302702409 -8.468982054E-22 5.316734076E-05 7.182387777E-05 2.567432176E-21-3.579618732E-05 -1.114567451E-04-7.272063123E-05-7.535789922E-05-2.096290857E-05 7.272063123E-05 -7.535789922E-05-2.096290857E-05 5.701893763E-05 4.730545726E-05-1.640238866E-05 -5.701893763E-05 4.730545726E-05-1.640238866E-05-1.150716201E-05 3.238225754E-05 2.403016883E-05 1.150716201E-05 3.238225754E-05 2.403016883E-05 0.000000000E+00 -2.603078458E-05 6.630312415E-05 -4.515083418E-15 4.412022708E+00-3.229241282E-01 ......END OF GEOMETRY SEARCH...... CPU TIME: STEP = 0.00 , TOTAL = 7056.0 SECONDS ( 117.6 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6862.2 SECONDS ( 114.4 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.82% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 107.98000 COORD 2= 0.00000 HAS ENERGY VALUE -1733.6302702409 O 0.00000 0.12589 0.18776 C 0.00000 1.29622 -0.14889 N -1.16175 1.99862 -0.38128 N 1.16175 1.99862 -0.38128 H -2.01476 1.54050 -0.11472 H 2.01476 1.54050 -0.11472 H -1.18134 2.99680 -0.49004 H 1.18134 2.99680 -0.49004 NI 0.00000 -0.07639 6.18435 ---------------------------------- ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 1 NUMBER OF BONDS 8 NUMBER OF ANGLES KEPT 10 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 6 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 4 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 2 TOTAL NUMBER OF PRIMITIVES 28 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 2 2 1 9 2 1 1 9 3 1 1 2 4 1 2 3 5 1 2 4 6 1 3 5 7 1 3 7 8 1 4 6 9 1 4 8 10 2 1 2 3 11 2 1 2 4 12 2 2 3 5 13 2 2 3 7 14 2 2 4 6 15 2 2 4 8 16 2 3 2 4 17 2 5 3 7 18 2 6 4 8 19 3 1 2 3 5 20 3 1 2 4 6 21 3 3 2 1 9 22 3 3 2 4 8 23 3 4 2 1 9 24 3 4 2 3 7 25 4 1 2 3 7 26 4 1 2 4 8 27 4 3 2 4 6 28 4 4 2 3 5 ** GEOMETRY CONSTRAINTS ARE BEING APPLIED. ** TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00856947 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001389 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 WARNING! THE RADIUS IN CARTESIANS IS 0.99895 ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 1 NUMBER OF BONDS 8 NUMBER OF ANGLES KEPT 10 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 6 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 4 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 2 TOTAL NUMBER OF PRIMITIVES 28 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 2 2 1 9 2 1 1 9 3 1 1 2 4 1 2 3 5 1 2 4 6 1 3 5 7 1 3 7 8 1 4 6 9 1 4 8 10 2 1 2 3 11 2 1 2 4 12 2 2 3 5 13 2 2 3 7 14 2 2 4 6 15 2 2 4 8 16 2 3 2 4 17 2 5 3 7 18 2 6 4 8 19 3 1 2 3 5 20 3 1 2 4 6 21 3 3 2 1 9 22 3 3 2 4 8 23 3 4 2 1 9 24 3 4 2 3 7 25 4 1 2 3 7 26 4 1 2 4 8 27 4 3 2 4 6 28 4 4 2 3 5 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- ** GEOMETRY CONSTRAINTS ARE BEING APPLIED. ** TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00259067 OBTAINING INITIAL HESSIAN, HESS=GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 200 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 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 = 50 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 1NSERCH= 0 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.2204985676 0.2747866254 C 6.0 0.0000000000 1.3347394676 -0.2166115099 N 7.0 1.1617519774 1.9993762963 -0.5416026066 H 1.0 2.0147564686 1.5813929416 -0.2157048304 H 1.0 1.1813428436 2.9737771310 -0.7839790043 NI 28.0 0.0000000000 -0.1114767194 6.2655956200 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.2204985676 0.2747866254 C 6.0 0.0000000000 1.3347394676 -0.2166115099 N 7.0 -1.1617519774 1.9993762963 -0.5416026066 N 7.0 1.1617519774 1.9993762963 -0.5416026066 H 1.0 -2.0147564686 1.5813929416 -0.2157048304 H 1.0 2.0147564686 1.5813929416 -0.2157048304 H 1.0 -1.1813428436 2.9737771310 -0.7839790043 H 1.0 1.1813428436 2.9737771310 -0.7839790043 NI 28.0 0.0000000000 -0.1114767194 6.2655956200 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 2.0415116 116.9700000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3012835 1.2177869 4 STRETCH 2 3 2.6027702 1.3773268 5 STRETCH 2 4 2.6027702 1.3773268 6 STRETCH 3 5 1.8977743 1.0042590 7 STRETCH 3 7 1.8978223 1.0042844 8 STRETCH 4 6 1.8977743 1.0042590 9 STRETCH 4 8 1.8978223 1.0042844 10 BEND 1 2 3 2.1373626 122.4618564 11 BEND 1 2 4 2.1373626 122.4618564 12 BEND 2 3 5 2.0253115 116.0418015 13 BEND 2 3 7 2.1431325 122.7924488 14 BEND 2 4 6 2.0253115 116.0418015 15 BEND 2 4 8 2.1431325 122.7924488 16 BEND 3 2 4 2.0074702 115.0195714 17 BEND 5 3 7 2.0550818 117.7475115 18 BEND 6 4 8 2.0550818 117.7475115 19 TORSION 1 2 3 5 0.1680181 9.6267291 20 TORSION 1 2 4 6 -0.1680181 -9.6267291 21 TORSION 3 2 1 9 -1.5958956 -91.4380828 22 TORSION 3 2 4 8 0.2517363 14.4234250 23 TORSION 4 2 1 9 1.5958956 91.4380828 24 TORSION 4 2 3 7 -0.2517363 -14.4234250 25 PLA.BEND 1 2 3 7 -0.1726137 -9.8900381 26 PLA.BEND 1 2 4 8 0.1726137 9.8900381 27 PLA.BEND 3 2 4 6 -0.1098508 -6.2939893 28 PLA.BEND 4 2 3 5 0.1098508 6.2939893 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.05 , TOTAL = 7056.1 SECONDS ( 117.6 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 6862.2 SECONDS ( 114.4 MIN) CPU UTILIZATION: STEP = 116.76%, TOTAL = 102.82% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32212393 6446 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.64 , TOTAL = 7063.7 SECONDS ( 117.7 MIN) WALL CLOCK TIME: STEP = 8.11 , TOTAL = 6870.4 SECONDS ( 114.5 MIN) CPU UTILIZATION: STEP = 94.21%, TOTAL = 102.81% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.607150656 -1733.607150656 0.114245578 0.047346728 2 1 -1733.629846367 -0.022695710 0.101105273 0.007989197 3 2 -1733.630129753 -0.000283386 0.402159473 0.003922813 4 3 -1733.630198701 -0.000068948 1.139776628 0.002844773 5 4 -1733.630218643 -0.000019942 1.075967545 0.002722486 6 5 -1733.630224210 -0.000005567 0.201962319 0.001323385 7 6 -1733.630226257 -0.000002047 0.080002180 0.000158664 8 7 -1733.630226426 -0.000000169 0.012614895 0.000013612 9 8 -1733.630226432 -0.000000006 0.002019723 0.000022576 10 9 -1733.630226436 -0.000000005 0.002709216 0.000009303 11 10 -1733.630226441 -0.000000005 0.006264198 0.000008960 12 11 -1733.630226447 -0.000000006 0.014518798 0.000009026 13 12 -1733.630226455 -0.000000008 0.005365810 0.000009787 14 13 -1733.630226462 -0.000000007 0.007133977 0.000009871 15 14 -1733.630226465 -0.000000003 0.001955061 0.000008617 16 15 -1733.630226470 -0.000000004 0.010011668 0.000008615 17 16 -1733.630226502 -0.000000033 0.008865458 0.000012416 18 17 -1733.630226515 -0.000000013 0.008624073 0.000012202 19 18 -1733.630226538 -0.000000023 0.008781480 0.000024215 20 19 -1733.630226560 -0.000000022 0.009299320 0.000012923 21 20 -1733.630226581 -0.000000021 0.007449148 0.000009095 22 21 -1733.630226581 0.000000000 0.003470311 0.000007200 23 22 -1733.630226583 -0.000000002 0.015053955 0.000007219 24 23 -1733.630226612 -0.000000029 0.005794973 0.000013378 25 24 -1733.630226620 -0.000000009 0.008420758 0.000007058 26 25 -1733.630226631 -0.000000010 0.006901659 0.000007980 27 26 -1733.630226620 0.000000011 0.001837934 0.000013236 28 27 -1733.630226618 0.000000002 0.001483622 0.000010130 29 28 -1733.630226616 0.000000002 0.000841353 0.000009746 30 29 -1733.630226617 -0.000000001 0.001406351 0.000009290 31 30 -1733.630226617 0.000000000 0.009297428 0.000010131 32 31 -1733.630226632 -0.000000015 0.004093951 0.000009761 33 32 -1733.630226637 -0.000000005 0.001409706 0.000009000 34 33 -1733.630226636 0.000000001 0.002615826 0.000009782 35 34 -1733.630226632 0.000000003 0.012134222 0.000010355 36 35 -1733.630226613 0.000000019 0.005440593 0.000014455 37 36 -1733.630226605 0.000000008 0.004450421 0.000008191 38 37 -1733.630226597 0.000000008 0.002818256 0.000008475 39 38 -1733.630226596 0.000000001 0.004298110 0.000006097 40 39 -1733.630226598 -0.000000002 0.001367306 0.000005473 41 40 -1733.630226596 0.000000002 0.001665813 0.000006094 42 41 -1733.630226593 0.000000003 0.008282885 0.000005940 43 42 -1733.630226608 -0.000000016 0.007388041 0.000007986 44 43 -1733.630226615 -0.000000007 0.003746097 0.000006770 45 44 -1733.630226617 -0.000000002 0.001251626 0.000006256 46 45 -1733.630226615 0.000000002 0.003013703 0.000005684 47 46 -1733.630226616 -0.000000001 0.002046915 0.000005084 48 47 -1733.630226616 0.000000000 0.001131273 0.000004557 49 48 -1733.630226615 0.000000001 0.000812047 0.000004477 50 49 -1733.630226614 0.000000001 0.003963953 0.000004503 51 50 -1733.630226620 -0.000000006 0.004646171 0.000005307 52 51 -1733.630226622 -0.000000001 0.000953772 0.000004576 53 52 -1733.630226622 0.000000000 0.001903938 0.000004713 54 53 -1733.630226622 0.000000000 0.003115188 0.000004873 55 54 -1733.630226627 -0.000000005 0.000831883 0.000005725 56 55 -1733.630226628 -0.000000001 0.003924320 0.000005288 57 56 -1733.630226630 -0.000000002 0.001065150 0.000004434 58 57 -1733.630226630 0.000000000 0.002712825 0.000004033 59 58 -1733.630226626 0.000000004 0.001885170 0.000005457 60 59 -1733.630226627 -0.000000001 0.009730870 0.000004849 61 60 -1733.630226639 -0.000000012 0.014937724 0.000008403 62 61 -1733.630226652 -0.000000013 0.007028800 0.000013079 63 62 -1733.630226656 -0.000000003 0.009189948 0.000007971 64 63 -1733.630226659 -0.000000003 0.000963188 0.000007912 65 64 -1733.630226659 0.000000000 0.002043111 0.000002022 66 65 -1733.630226659 -0.000000001 0.000659049 0.000002206 67 66 -1733.630226660 0.000000000 0.000703592 0.000001388 68 67 -1733.630226660 0.000000000 0.000839035 0.000002537 69 68 -1733.630226660 0.000000000 0.001123051 0.000003205 70 69 -1733.630226660 0.000000000 0.000672121 0.000002489 71 70 -1733.630226660 0.000000000 0.001599657 0.000002214 72 71 -1733.630226660 0.000000000 0.001976756 0.000002565 73 72 -1733.630226659 0.000000000 0.001862263 0.000003046 74 73 -1733.630226659 0.000000000 0.000463976 0.000002442 75 74 -1733.630226659 0.000000000 0.000352350 0.000001393 76 75 -1733.630226659 0.000000000 0.001107579 0.000001251 77 76 -1733.630226658 0.000000000 0.000316832 0.000002067 78 77 -1733.630226658 0.000000000 0.000097195 0.000001619 79 78 -1733.630226658 0.000000000 0.001127274 0.000001638 80 79 -1733.630226659 0.000000000 0.000667812 0.000001531 81 80 -1733.630226659 0.000000000 0.002244707 0.000001375 82 81 -1733.630226659 0.000000000 0.001276762 0.000001608 83 82 -1733.630226658 0.000000000 0.000672376 0.000001445 84 83 -1733.630226658 0.000000000 0.000936491 0.000001337 85 84 -1733.630226658 0.000000000 0.000188235 0.000001530 86 85 -1733.630226658 0.000000000 0.000991716 0.000001507 87 86 -1733.630226658 0.000000000 0.000388967 0.000001332 88 87 -1733.630226659 0.000000000 0.000465049 0.000001425 89 88 -1733.630226659 0.000000000 0.000555352 0.000001451 90 89 -1733.630226658 0.000000000 0.000352274 0.000001691 91 90 -1733.630226658 0.000000000 0.000311526 0.000001417 92 91 -1733.630226658 0.000000000 0.000135712 0.000001338 93 92 -1733.630226658 0.000000000 0.000972998 0.000001307 94 93 -1733.630226658 0.000000000 0.000379371 0.000001464 95 94 -1733.630226658 0.000000000 0.000495763 0.000001528 96 95 -1733.630226658 0.000000000 0.000322586 0.000001498 97 96 -1733.630226658 0.000000000 0.002428823 0.000001562 98 97 -1733.630226659 -0.000000001 0.002270869 0.000002654 99 98 -1733.630226660 0.000000000 0.003414016 0.000002460 100 99 -1733.630226660 0.000000000 0.001842546 0.000003185 101100 -1733.630226660 0.000000000 0.001809211 0.000001349 102101 -1733.630226660 0.000000000 0.002368663 0.000001361 103102 -1733.630226660 0.000000000 0.000582548 0.000002389 104103 -1733.630226660 0.000000000 0.000178603 0.000001728 105104 -1733.630226660 0.000000000 0.001018617 0.000001440 106105 -1733.630226660 0.000000000 0.001454039 0.000001304 107106 -1733.630226660 0.000000000 0.000733920 0.000001701 108107 -1733.630226660 0.000000000 0.000632638 0.000000858 109108 -1733.630226660 0.000000000 0.001395003 0.000000900 110109 -1733.630226660 0.000000000 0.000831793 0.000001665 111110 -1733.630226660 0.000000000 0.001022109 0.000001198 112111 -1733.630226660 0.000000000 0.001283786 0.000001296 113112 -1733.630226660 0.000000000 0.000858920 0.000001995 114113 -1733.630226660 0.000000000 0.001045139 0.000001090 115114 -1733.630226660 0.000000000 0.000615946 0.000001042 116115 -1733.630226660 0.000000000 0.001182416 0.000001156 117116 -1733.630226660 0.000000000 0.000553169 0.000001395 118117 -1733.630226660 0.000000000 0.000212986 0.000000974 119118 -1733.630226660 0.000000000 0.000462736 0.000000720 120119 -1733.630226660 0.000000000 0.000187598 0.000000841 121120 -1733.630226660 0.000000000 0.001089860 0.000000806 122121 -1733.630226660 0.000000000 0.001343055 0.000000804 123122 -1733.630226660 0.000000000 0.001189793 0.000000797 124123 -1733.630226660 0.000000000 0.000129104 0.000000585 125124 -1733.630226660 0.000000000 0.000135805 0.000000406 126125 -1733.630226660 0.000000000 0.000426012 0.000000415 127126 -1733.630226660 0.000000000 0.000285101 0.000000420 128127 -1733.630226660 0.000000000 0.000155174 0.000000444 129128 -1733.630226660 0.000000000 0.000298275 0.000000431 130129 -1733.630226660 0.000000000 0.000153266 0.000000475 131130 -1733.630226660 0.000000000 0.000318074 0.000000418 132131 -1733.630226660 0.000000000 0.000351745 0.000000464 133132 -1733.630226660 0.000000000 0.000128543 0.000000582 134133 -1733.630226660 0.000000000 0.000146549 0.000000546 135134 -1733.630226660 0.000000000 0.000073257 0.000000525 136135 -1733.630226660 0.000000000 0.000296095 0.000000536 137136 -1733.630226660 0.000000000 0.000402731 0.000000423 138137 -1733.630226660 0.000000000 0.000186392 0.000000476 139138 -1733.630226660 0.000000000 0.000167932 0.000000477 140139 -1733.630226660 0.000000000 0.000850164 0.000000457 141140 -1733.630226660 0.000000000 0.000289071 0.000000412 142141 -1733.630226660 0.000000000 0.000057992 0.000000416 143142 -1733.630226660 0.000000000 0.000289244 0.000000476 144143 -1733.630226660 0.000000000 0.000469894 0.000000431 145144 -1733.630226660 0.000000000 0.000329615 0.000000498 146145 -1733.630226660 0.000000000 0.000159797 0.000000362 147146 -1733.630226660 0.000000000 0.000074983 0.000000407 148147 -1733.630226660 0.000000000 0.000121455 0.000000399 149148 -1733.630226660 0.000000000 0.000447980 0.000000369 150149 -1733.630226660 0.000000000 0.000218981 0.000000389 151150 -1733.630226660 0.000000000 0.000911880 0.000000371 152151 -1733.630226660 0.000000000 0.000290376 0.000000302 153152 -1733.630226660 0.000000000 0.000143343 0.000000290 154153 -1733.630226660 0.000000000 0.000044308 0.000000285 155154 -1733.630226660 0.000000000 0.000090476 0.000000284 156155 -1733.630226660 0.000000000 0.000083463 0.000000277 157156 -1733.630226660 0.000000000 0.000126164 0.000000280 158157 -1733.630226660 0.000000000 0.000018559 0.000000286 159158 -1733.630226660 0.000000000 0.000131657 0.000000269 160159 -1733.630226660 0.000000000 0.000054774 0.000000257 161160 -1733.630226660 0.000000000 0.000159639 0.000000271 162161 -1733.630226660 0.000000000 0.000090573 0.000000282 163162 -1733.630226660 0.000000000 0.000219098 0.000000295 164163 -1733.630226660 0.000000000 0.000217676 0.000000304 165164 -1733.630226660 0.000000000 0.000396033 0.000000278 166165 -1733.630226660 0.000000000 0.000252911 0.000000300 167166 -1733.630226660 0.000000000 0.000531672 0.000000215 168167 -1733.630226660 0.000000000 0.000403808 0.000000487 169168 -1733.630226660 0.000000000 0.000691085 0.000000339 170169 -1733.630226660 0.000000000 0.000166897 0.000000576 171170 -1733.630226660 0.000000000 0.000281981 0.000000328 172171 -1733.630226660 0.000000000 0.000065323 0.000000306 173172 -1733.630226660 0.000000000 0.000166735 0.000000199 174173 -1733.630226660 0.000000000 0.000008166 0.000000216 175174 -1733.630226660 0.000000000 0.000095162 0.000000228 176175 -1733.630226660 0.000000000 0.000245696 0.000000214 177176 -1733.630226660 0.000000000 0.000171214 0.000000360 178177 -1733.630226660 0.000000000 0.000202002 0.000000305 179178 -1733.630226660 0.000000000 0.000071951 0.000000276 180179 -1733.630226660 0.000000000 0.000031104 0.000000216 181180 -1733.630226660 0.000000000 0.000067208 0.000000196 182181 -1733.630226660 0.000000000 0.000215845 0.000000194 183182 -1733.630226660 0.000000000 0.000227622 0.000000221 184183 -1733.630226660 0.000000000 0.000150045 0.000000346 185184 -1733.630226660 0.000000000 0.000503461 0.000000274 186185 -1733.630226660 0.000000000 0.000303240 0.000000440 187186 -1733.630226660 0.000000000 0.000183706 0.000000390 188187 -1733.630226660 0.000000000 0.000069236 0.000000229 189188 -1733.630226660 0.000000000 0.000049910 0.000000278 190189 -1733.630226660 0.000000000 0.000092249 0.000000235 191190 -1733.630226660 0.000000000 0.000087705 0.000000216 192191 -1733.630226660 0.000000000 0.000034699 0.000000181 193192 -1733.630226660 0.000000000 0.000046671 0.000000186 194193 -1733.630226660 0.000000000 0.000462341 0.000000221 195194 -1733.630226660 0.000000000 0.000198787 0.000000214 196195 -1733.630226660 0.000000000 0.000075249 0.000000194 197196 -1733.630226660 0.000000000 0.000140861 0.000000241 198197 -1733.630226660 0.000000000 0.000115744 0.000000214 199198 -1733.630226660 0.000000000 0.000131770 0.000000255 200199 -1733.630226660 0.000000000 0.000238661 0.000000250 201200 -1733.630226660 0.000000000 0.000093043 0.000000133 202201 -1733.630226660 0.000000000 0.000100629 0.000000137 203202 -1733.630226660 0.000000000 0.000050361 0.000000162 204203 -1733.630226660 0.000000000 0.000163029 0.000000153 205204 -1733.630226660 0.000000000 0.000109039 0.000000153 206205 -1733.630226660 0.000000000 0.000061968 0.000000183 207206 -1733.630226660 0.000000000 0.000075201 0.000000166 208207 -1733.630226660 0.000000000 0.000224902 0.000000159 209208 -1733.630226660 0.000000000 0.000166392 0.000000159 210209 -1733.630226660 0.000000000 0.000156965 0.000000091 211210 -1733.630226660 0.000000000 0.000057960 0.000000122 212211 -1733.630226660 0.000000000 0.000045404 0.000000121 213212 -1733.630226660 0.000000000 0.000084873 0.000000094 214213 -1733.630226660 0.000000000 0.000118629 0.000000093 215214 -1733.630226660 0.000000000 0.000099159 0.000000119 216215 -1733.630226660 0.000000000 0.000342023 0.000000168 217216 -1733.630226660 0.000000000 0.000073809 0.000000119 218217 -1733.630226660 0.000000000 0.000048273 0.000000066 219218 -1733.630226660 0.000000000 0.000035878 0.000000067 220219 -1733.630226660 0.000000000 0.000032969 0.000000062 221220 -1733.630226660 0.000000000 0.000040061 0.000000068 222221 -1733.630226660 0.000000000 0.000036483 0.000000073 223222 -1733.630226660 0.000000000 0.000072935 0.000000076 224223 -1733.630226660 0.000000000 0.000061355 0.000000080 225224 -1733.630226660 0.000000000 0.000147196 0.000000077 226225 -1733.630226660 0.000000000 0.000049454 0.000000105 227226 -1733.630226660 0.000000000 0.000023542 0.000000042 228227 -1733.630226660 0.000000000 0.000034985 0.000000045 229228 -1733.630226660 0.000000000 0.000010500 0.000000051 230229 -1733.630226660 0.000000000 0.000032975 0.000000049 231230 -1733.630226660 0.000000000 0.000023837 0.000000051 232231 -1733.630226660 0.000000000 0.000067909 0.000000059 233232 -1733.630226660 0.000000000 0.000065016 0.000000045 234233 -1733.630226660 0.000000000 0.000058282 0.000000069 235234 -1733.630226660 0.000000000 0.000031521 0.000000041 236235 -1733.630226660 0.000000000 0.000020762 0.000000038 237236 -1733.630226660 0.000000000 0.000007045 0.000000038 238237 -1733.630226660 0.000000000 0.000003604 0.000000039 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 735.8 SECONDS ( 3.1 SEC/ITER) OF THE ABOVE TIME, DFT PART= 486.2 SECONDS ( 2.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 20.8 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6302266602 AFTER 238 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7301100652 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000468339 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 756.61 , TOTAL = 7820.3 SECONDS ( 130.3 MIN) WALL CLOCK TIME: STEP = 724.05 , TOTAL = 7594.4 SECONDS ( 126.6 MIN) CPU UTILIZATION: STEP = 104.50%, TOTAL = 102.97% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.39 , TOTAL = 7823.7 SECONDS ( 130.4 MIN) WALL CLOCK TIME: STEP = 3.32 , TOTAL = 7597.7 SECONDS ( 126.6 MIN) CPU UTILIZATION: STEP = 102.27%, TOTAL = 102.97% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 12.06 , TOTAL = 7835.8 SECONDS ( 130.6 MIN) WALL CLOCK TIME: STEP = 11.78 , TOTAL = 7609.5 SECONDS ( 126.8 MIN) CPU UTILIZATION: STEP = 102.40%, TOTAL = 102.97% NSERCH= 0 ENERGY= -1733.6302267 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000753 0.0000671 2 C 6.0 0.0000000 -0.0000106 -0.0000663 3 N 7.0 -0.0000755 -0.0000900 -0.0000355 4 N 7.0 0.0000755 -0.0000900 -0.0000355 5 H 1.0 0.0000683 0.0000512 -0.0000169 6 H 1.0 -0.0000683 0.0000512 -0.0000169 7 H 1.0 -0.0000099 0.0000202 0.0000282 8 H 1.0 0.0000099 0.0000202 0.0000282 9 NI 28.0 0.0000000 -0.0000276 0.0000475 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 116.9700000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. 0.4300321 0.0000158 5 SYM.CRD. 2.2779506 -0.0000153 6 SYM.CRD. 0.1433793 -0.0000053 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.0858898 -0.0000269 11 SYM.CRD. -1.0741693 -0.0000376 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. 1.7847115 -0.0000737 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.0741422 -0.0000274 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.0943430 0.0000840 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. -0.0713753 0.0000504 21 SYM.CRD. 0.2826543 0.0000363 MAXIMUM GRADIENT = 0.0000840 RMS GRADIENT = 0.0000307 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** Method Proper, Urea, Nickel, Symmetry, RSURFACE COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.2204985676 0.2747866254 C 6.0 0.0000000000 1.3347394676 -0.2166115099 N 7.0 1.1617519774 1.9993762963 -0.5416026066 H 1.0 2.0147564686 1.5813929416 -0.2157048304 H 1.0 1.1813428436 2.9737771310 -0.7839790043 NI 28.0 0.0000000000 -0.1114767194 6.2655956200 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.2204985676 0.2747866254 C 6.0 0.0000000000 1.3347394676 -0.2166115099 N 7.0 -1.1617519774 1.9993762963 -0.5416026066 N 7.0 1.1617519774 1.9993762963 -0.5416026066 H 1.0 -2.0147564686 1.5813929416 -0.2157048304 H 1.0 2.0147564686 1.5813929416 -0.2157048304 H 1.0 -1.1813428436 2.9737771310 -0.7839790043 H 1.0 1.1813428436 2.9737771310 -0.7839790043 NI 28.0 0.0000000000 -0.1114767194 6.2655956200 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 2.0415116 116.9700000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3012835 1.2177869 4 STRETCH 2 3 2.6027702 1.3773268 5 STRETCH 2 4 2.6027702 1.3773268 6 STRETCH 3 5 1.8977743 1.0042590 7 STRETCH 3 7 1.8978223 1.0042844 8 STRETCH 4 6 1.8977743 1.0042590 9 STRETCH 4 8 1.8978223 1.0042844 10 BEND 1 2 3 2.1373626 122.4618564 11 BEND 1 2 4 2.1373626 122.4618564 12 BEND 2 3 5 2.0253115 116.0418015 13 BEND 2 3 7 2.1431325 122.7924488 14 BEND 2 4 6 2.0253115 116.0418015 15 BEND 2 4 8 2.1431325 122.7924488 16 BEND 3 2 4 2.0074702 115.0195714 17 BEND 5 3 7 2.0550818 117.7475115 18 BEND 6 4 8 2.0550818 117.7475115 19 TORSION 1 2 3 5 0.1680181 9.6267291 20 TORSION 1 2 4 6 -0.1680181 -9.6267291 21 TORSION 3 2 1 9 -1.5958956 -91.4380828 22 TORSION 3 2 4 8 0.2517363 14.4234250 23 TORSION 4 2 1 9 1.5958956 91.4380828 24 TORSION 4 2 3 7 -0.2517363 -14.4234250 25 PLA.BEND 1 2 3 7 -0.1726137 -9.8900381 26 PLA.BEND 1 2 4 8 0.1726137 9.8900381 27 PLA.BEND 3 2 4 6 -0.1098508 -6.2939893 28 PLA.BEND 4 2 3 5 0.1098508 6.2939893 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2177869 * 2.2760855 * 2.2760855 * 2 C 1.2177869 * 0.0000000 1.3773268 * 1.3773268 * 3 N 2.2760855 * 1.3773268 * 0.0000000 2.3235040 * 4 N 2.2760855 * 1.3773268 * 2.3235040 * 0.0000000 5 H 2.4802941 * 2.0297986 * 1.0042590 * 3.2204232 6 H 2.4802941 * 2.0297986 * 3.2204232 1.0042590 * 7 H 3.1775932 2.0985522 * 1.0042844 * 2.5491757 * 8 H 3.1775932 2.0985522 * 2.5491757 * 1.0042844 * 9 NI 6.0000000 6.6415774 7.2210329 7.2210329 H H H H 1 O 2.4802941 * 2.4802941 * 3.1775932 3.1775932 2 C 2.0297986 * 2.0297986 * 2.0985522 * 2.0985522 * 3 N 1.0042590 * 3.2204232 1.0042844 * 2.5491757 * 4 N 3.2204232 1.0042590 * 2.5491757 * 1.0042844 * 5 H 0.0000000 4.0295129 1.7193742 * 3.5322401 6 H 4.0295129 0.0000000 3.5322401 1.7193742 * 7 H 1.7193742 * 3.5322401 0.0000000 2.3626857 * 8 H 3.5322401 1.7193742 * 2.3626857 * 0.0000000 9 NI 6.9951631 6.9951631 7.7852980 7.7852980 NI 1 O 6.0000000 2 C 6.6415774 3 N 7.2210329 4 N 7.2210329 5 H 6.9951631 6 H 6.9951631 7 H 7.7852980 8 H 7.7852980 9 NI 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 193.7052207194 ELECTRONIC ENERGY = -1927.3354473796 TOTAL ENERGY = -1733.6302266602 SPIN SZ = 0.000 S-SQUARED = 0.000 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -1733.6302266602 0.000000000E+00 7.527798506E-05 6.705643173E-05-3.667760251E-22-1.060203287E-05 -6.625314079E-05-7.552672898E-05-9.001799448E-05-3.545759266E-05 7.552672898E-05 -9.001799448E-05-3.545759266E-05 6.825638192E-05 5.124006838E-05-1.693625294E-05 -6.825638192E-05 5.124006838E-05-1.693625294E-05-9.866681604E-06 2.024688075E-05 2.823259007E-05 9.866681604E-06 2.024688075E-05 2.823259007E-05 0.000000000E+00 -2.761386151E-05 4.751922012E-05 -4.515083418E-15 4.412022708E+00-3.229241282E-01 ......END OF GEOMETRY SEARCH...... CPU TIME: STEP = 0.00 , TOTAL = 7835.8 SECONDS ( 130.6 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7609.5 SECONDS ( 126.8 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.97% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 116.97000 COORD 2= 0.00000 HAS ENERGY VALUE -1733.6302266602 O 0.00000 0.22050 0.27479 C 0.00000 1.33474 -0.21661 N -1.16175 1.99938 -0.54160 N 1.16175 1.99938 -0.54160 H -2.01476 1.58139 -0.21570 H 2.01476 1.58139 -0.21570 H -1.18134 2.97378 -0.78398 H 1.18134 2.97378 -0.78398 NI 0.00000 -0.11148 6.26560 ---------------------------------- ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 1 NUMBER OF BONDS 8 NUMBER OF ANGLES KEPT 10 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 6 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 4 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 2 TOTAL NUMBER OF PRIMITIVES 28 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 2 2 1 9 2 1 1 9 3 1 1 2 4 1 2 3 5 1 2 4 6 1 3 5 7 1 3 7 8 1 4 6 9 1 4 8 10 2 1 2 3 11 2 1 2 4 12 2 2 3 5 13 2 2 3 7 14 2 2 4 6 15 2 2 4 8 16 2 3 2 4 17 2 5 3 7 18 2 6 4 8 19 3 1 2 3 5 20 3 1 2 4 6 21 3 3 2 1 9 22 3 3 2 4 8 23 3 4 2 1 9 24 3 4 2 3 7 25 4 1 2 3 7 26 4 1 2 4 8 27 4 3 2 4 6 28 4 4 2 3 5 ** GEOMETRY CONSTRAINTS ARE BEING APPLIED. ** TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00823020 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001266 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 WARNING! THE RADIUS IN CARTESIANS IS 0.93919 ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 1 NUMBER OF BONDS 8 NUMBER OF ANGLES KEPT 10 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 6 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 4 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 2 TOTAL NUMBER OF PRIMITIVES 28 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 2 2 1 9 2 1 1 9 3 1 1 2 4 1 2 3 5 1 2 4 6 1 3 5 7 1 3 7 8 1 4 6 9 1 4 8 10 2 1 2 3 11 2 1 2 4 12 2 2 3 5 13 2 2 3 7 14 2 2 4 6 15 2 2 4 8 16 2 3 2 4 17 2 5 3 7 18 2 6 4 8 19 3 1 2 3 5 20 3 1 2 4 6 21 3 3 2 1 9 22 3 3 2 4 8 23 3 4 2 1 9 24 3 4 2 3 7 25 4 1 2 3 7 26 4 1 2 4 8 27 4 3 2 4 6 28 4 4 2 3 5 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- ** GEOMETRY CONSTRAINTS ARE BEING APPLIED. ** TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00787124 OBTAINING INITIAL HESSIAN, HESS=GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 200 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 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 = 50 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 1NSERCH= 0 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.3328558547 0.3573787590 C 6.0 0.0000000000 1.3723101256 -0.2770814283 N 7.0 1.1617519774 1.9881211069 -0.6871279653 H 1.0 2.0147564686 1.6169163922 -0.3088073272 H 1.0 1.1813428436 2.9219018277 -1.0562578482 NI 28.0 0.0000000000 -0.1442687921 6.3383780126 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.3328558547 0.3573787590 C 6.0 0.0000000000 1.3723101256 -0.2770814283 N 7.0 -1.1617519774 1.9881211069 -0.6871279653 N 7.0 1.1617519774 1.9881211069 -0.6871279653 H 1.0 -2.0147564686 1.6169163922 -0.3088073272 H 1.0 2.0147564686 1.6169163922 -0.3088073272 H 1.0 -1.1813428436 2.9219018277 -1.0562578482 H 1.0 1.1813428436 2.9219018277 -1.0562578482 NI 28.0 0.0000000000 -0.1442687921 6.3383780126 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 2.1984167 125.9600000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3012835 1.2177869 4 STRETCH 2 3 2.6027702 1.3773268 5 STRETCH 2 4 2.6027702 1.3773268 6 STRETCH 3 5 1.8977743 1.0042590 7 STRETCH 3 7 1.8978223 1.0042844 8 STRETCH 4 6 1.8977743 1.0042590 9 STRETCH 4 8 1.8978223 1.0042844 10 BEND 1 2 3 2.1373626 122.4618564 11 BEND 1 2 4 2.1373626 122.4618564 12 BEND 2 3 5 2.0253115 116.0418015 13 BEND 2 3 7 2.1431325 122.7924488 14 BEND 2 4 6 2.0253115 116.0418015 15 BEND 2 4 8 2.1431325 122.7924488 16 BEND 3 2 4 2.0074702 115.0195714 17 BEND 5 3 7 2.0550818 117.7475115 18 BEND 6 4 8 2.0550818 117.7475115 19 TORSION 1 2 3 5 0.1680181 9.6267291 20 TORSION 1 2 4 6 -0.1680181 -9.6267291 21 TORSION 3 2 1 9 -1.5958956 -91.4380828 22 TORSION 3 2 4 8 0.2517363 14.4234250 23 TORSION 4 2 1 9 1.5958956 91.4380828 24 TORSION 4 2 3 7 -0.2517363 -14.4234250 25 PLA.BEND 1 2 3 7 -0.1726137 -9.8900381 26 PLA.BEND 1 2 4 8 0.1726137 9.8900381 27 PLA.BEND 3 2 4 6 -0.1098508 -6.2939893 28 PLA.BEND 4 2 3 5 0.1098508 6.2939893 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.05 , TOTAL = 7835.8 SECONDS ( 130.6 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 7609.5 SECONDS ( 126.8 MIN) CPU UTILIZATION: STEP = 115.24%, TOTAL = 102.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32044676 6412 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.52 , TOTAL = 7843.3 SECONDS ( 130.7 MIN) WALL CLOCK TIME: STEP = 8.01 , TOTAL = 7617.6 SECONDS ( 127.0 MIN) CPU UTILIZATION: STEP = 93.85%, TOTAL = 102.96% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.607991914 -1733.607991914 0.054933586 0.047640504 2 1 -1733.629818352 -0.021826439 0.051641544 0.008430360 3 2 -1733.630089571 -0.000271219 0.206051105 0.004136935 4 3 -1733.630155993 -0.000066423 0.594460308 0.002994995 5 4 -1733.630178685 -0.000022691 0.931906196 0.001427228 6 5 -1733.630178867 -0.000000182 0.412770359 0.001874606 7 6 -1733.630181900 -0.000003034 0.114328767 0.000140505 8 7 -1733.630182053 -0.000000152 0.004555875 0.000098582 9 8 -1733.630182064 -0.000000011 0.005525908 0.000035443 10 9 -1733.630182068 -0.000000004 0.009620976 0.000008964 11 10 -1733.630182071 -0.000000004 0.005825660 0.000010895 12 11 -1733.630182073 -0.000000001 0.011997914 0.000013313 13 12 -1733.630182072 0.000000001 0.009083615 0.000018748 14 13 -1733.630182073 -0.000000001 0.005243970 0.000012778 15 14 -1733.630182075 -0.000000002 0.002111810 0.000009247 16 15 -1733.630182077 -0.000000002 0.000814311 0.000008397 17 16 -1733.630182078 -0.000000001 0.000370314 0.000011644 18 17 -1733.630182078 0.000000000 0.004035063 0.000012972 19 18 -1733.630182084 -0.000000006 0.001376660 0.000009378 20 19 -1733.630182085 -0.000000001 0.001963878 0.000010922 21 20 -1733.630182084 0.000000001 0.000612674 0.000007864 22 21 -1733.630182084 -0.000000001 0.002996023 0.000008009 23 22 -1733.630182085 -0.000000001 0.003629351 0.000007886 24 23 -1733.630182087 -0.000000002 0.002287793 0.000007895 25 24 -1733.630182086 0.000000000 0.000911167 0.000007746 26 25 -1733.630182086 0.000000000 0.000753480 0.000007718 27 26 -1733.630182086 0.000000000 0.000330273 0.000007613 28 27 -1733.630182087 -0.000000001 0.004004782 0.000007809 29 28 -1733.630182093 -0.000000006 0.001942482 0.000007738 30 29 -1733.630182096 -0.000000003 0.002093699 0.000007526 31 30 -1733.630182102 -0.000000006 0.003296472 0.000007976 32 31 -1733.630182103 -0.000000001 0.004656060 0.000006480 33 32 -1733.630182104 -0.000000001 0.001709925 0.000006494 34 33 -1733.630182108 -0.000000004 0.008629931 0.000006574 35 34 -1733.630182115 -0.000000007 0.004075770 0.000006834 36 35 -1733.630182117 -0.000000002 0.000465596 0.000006284 37 36 -1733.630182116 0.000000001 0.001931377 0.000006364 38 37 -1733.630182116 0.000000001 0.000761663 0.000006465 39 38 -1733.630182118 -0.000000002 0.000928462 0.000006593 40 39 -1733.630182119 -0.000000002 0.002749604 0.000006420 41 40 -1733.630182122 -0.000000003 0.000631750 0.000006736 42 41 -1733.630182123 -0.000000001 0.002019993 0.000006731 43 42 -1733.630182124 -0.000000001 0.003042445 0.000006633 44 43 -1733.630182126 -0.000000002 0.000617455 0.000007354 45 44 -1733.630182127 -0.000000001 0.002412697 0.000007435 46 45 -1733.630182133 -0.000000006 0.002154873 0.000007916 47 46 -1733.630182138 -0.000000005 0.008757196 0.000007672 48 47 -1733.630182156 -0.000000018 0.005406787 0.000008051 49 48 -1733.630182166 -0.000000009 0.012504817 0.000006110 50 49 -1733.630182186 -0.000000021 0.007471774 0.000009770 51 50 -1733.630182196 -0.000000010 0.016531176 0.000006804 52 51 -1733.630182213 -0.000000017 0.004606014 0.000014119 53 52 -1733.630182216 -0.000000004 0.006523207 0.000005320 54 53 -1733.630182220 -0.000000004 0.005822925 0.000006886 55 54 -1733.630182221 -0.000000001 0.002676630 0.000005479 56 55 -1733.630182220 0.000000001 0.002047192 0.000010279 57 56 -1733.630182219 0.000000001 0.003194765 0.000013652 58 57 -1733.630182219 0.000000000 0.007478902 0.000011644 59 58 -1733.630182220 -0.000000001 0.009435693 0.000014649 60 59 -1733.630182223 -0.000000003 0.003294879 0.000016756 61 60 -1733.630182222 0.000000001 0.001476251 0.000017284 62 61 -1733.630182223 0.000000000 0.001385015 0.000015182 63 62 -1733.630182222 0.000000000 0.003476778 0.000014856 64 63 -1733.630182223 -0.000000001 0.001012995 0.000007641 65 64 -1733.630182223 0.000000000 0.001126096 0.000003101 66 65 -1733.630182224 0.000000000 0.000955011 0.000001602 67 66 -1733.630182224 0.000000000 0.000631045 0.000000803 68 67 -1733.630182224 0.000000000 0.000909154 0.000000575 69 68 -1733.630182224 0.000000000 0.000059570 0.000000524 70 69 -1733.630182224 0.000000000 0.000423951 0.000000530 71 70 -1733.630182224 0.000000000 0.000287356 0.000000543 72 71 -1733.630182224 0.000000000 0.000214456 0.000000584 73 72 -1733.630182224 0.000000000 0.000073885 0.000000593 74 73 -1733.630182224 0.000000000 0.000107853 0.000000605 75 74 -1733.630182224 0.000000000 0.000292536 0.000000644 76 75 -1733.630182224 0.000000000 0.000927707 0.000000606 77 76 -1733.630182224 0.000000000 0.000637152 0.000000747 78 77 -1733.630182224 0.000000000 0.000657174 0.000000647 79 78 -1733.630182224 0.000000000 0.000713660 0.000000733 80 79 -1733.630182224 0.000000000 0.000709104 0.000000604 81 80 -1733.630182224 0.000000000 0.000704436 0.000000602 82 81 -1733.630182224 0.000000000 0.000612301 0.000000693 83 82 -1733.630182224 0.000000000 0.000812055 0.000000451 84 83 -1733.630182224 0.000000000 0.000480328 0.000000591 85 84 -1733.630182224 0.000000000 0.000317460 0.000000415 86 85 -1733.630182224 0.000000000 0.000393762 0.000000288 87 86 -1733.630182224 0.000000000 0.000359984 0.000000574 88 87 -1733.630182224 0.000000000 0.000244054 0.000000452 89 88 -1733.630182224 0.000000000 0.000319789 0.000000307 90 89 -1733.630182224 0.000000000 0.000387603 0.000000292 91 90 -1733.630182224 0.000000000 0.000120679 0.000000389 92 91 -1733.630182224 0.000000000 0.000179842 0.000000352 93 92 -1733.630182224 0.000000000 0.000362959 0.000000387 94 93 -1733.630182224 0.000000000 0.000812322 0.000000533 95 94 -1733.630182224 0.000000000 0.000750929 0.000000420 96 95 -1733.630182224 0.000000000 0.000635421 0.000000596 97 96 -1733.630182224 0.000000000 0.000465389 0.000000225 98 97 -1733.630182224 0.000000000 0.000267351 0.000000150 99 98 -1733.630182224 0.000000000 0.000127280 0.000000164 100 99 -1733.630182224 0.000000000 0.000035497 0.000000187 101100 -1733.630182224 0.000000000 0.000176984 0.000000175 102101 -1733.630182224 0.000000000 0.000140321 0.000000279 103102 -1733.630182224 0.000000000 0.000088323 0.000000130 104103 -1733.630182224 0.000000000 0.000093041 0.000000127 105104 -1733.630182224 0.000000000 0.000032184 0.000000139 106105 -1733.630182224 0.000000000 0.000212405 0.000000131 107106 -1733.630182224 0.000000000 0.000156035 0.000000108 108107 -1733.630182224 0.000000000 0.000099841 0.000000070 109108 -1733.630182224 0.000000000 0.000014987 0.000000073 110109 -1733.630182224 0.000000000 0.000078509 0.000000069 111110 -1733.630182224 0.000000000 0.000094131 0.000000062 112111 -1733.630182224 0.000000000 0.000082885 0.000000064 113112 -1733.630182224 0.000000000 0.000018195 0.000000062 114113 -1733.630182224 0.000000000 0.000004390 0.000000061 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 351.8 SECONDS ( 3.1 SEC/ITER) OF THE ABOVE TIME, DFT PART= 232.1 SECONDS ( 2.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 10.1 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6301822241 AFTER 114 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7301201579 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000215348 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 361.97 , TOTAL = 8205.3 SECONDS ( 136.8 MIN) WALL CLOCK TIME: STEP = 345.10 , TOTAL = 7962.7 SECONDS ( 132.7 MIN) CPU UTILIZATION: STEP = 104.89%, TOTAL = 103.05% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.30 , TOTAL = 8208.6 SECONDS ( 136.8 MIN) WALL CLOCK TIME: STEP = 3.29 , TOTAL = 7965.9 SECONDS ( 132.8 MIN) CPU UTILIZATION: STEP = 100.24%, TOTAL = 103.05% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 11.72 , TOTAL = 8220.3 SECONDS ( 137.0 MIN) WALL CLOCK TIME: STEP = 11.65 , TOTAL = 7977.6 SECONDS ( 133.0 MIN) CPU UTILIZATION: STEP = 100.60%, TOTAL = 103.04% NSERCH= 0 ENERGY= -1733.6301822 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000472 0.0000861 2 C 6.0 0.0000000 0.0000304 -0.0000862 3 N 7.0 -0.0000748 -0.0001175 -0.0000248 4 N 7.0 0.0000748 -0.0001175 -0.0000248 5 H 1.0 0.0000652 0.0000469 -0.0000182 6 H 1.0 -0.0000652 0.0000469 -0.0000182 7 H 1.0 0.0000190 0.0000433 0.0000265 8 H 1.0 -0.0000190 0.0000433 0.0000265 9 NI 28.0 0.0000000 -0.0000231 0.0000330 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 125.9600000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. 0.4114233 -0.0000739 5 SYM.CRD. 2.3120128 -0.0000343 6 SYM.CRD. -0.0368181 -0.0000036 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. 0.4262991 0.0000426 11 SYM.CRD. -0.9406650 -0.0000481 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. -1.7771486 0.0000402 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.0414286 -0.0000050 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.0900556 0.0000854 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0802606 -0.0000812 21 SYM.CRD. -0.2884562 -0.0000389 MAXIMUM GRADIENT = 0.0000854 RMS GRADIENT = 0.0000364 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.003668 RADIUS OF STEP TAKEN= 0.00367 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000051 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000093 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00049358 CPU TIME: STEP = 0.00 , TOTAL = 8220.3 SECONDS ( 137.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7977.6 SECONDS ( 133.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 103.04% 1NSERCH= 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.3328140414 0.3573079823 C 6.0 0.0000000000 1.3722522384 -0.2771583230 N 7.0 1.1617880405 1.9881415249 -0.6868299963 H 1.0 2.0148783427 1.6167275778 -0.3091647036 H 1.0 1.1817096103 2.9217658253 -1.0571399212 NI 28.0 0.0000000000 -0.1442438275 6.3383125626 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.3328140414 0.3573079823 C 6.0 0.0000000000 1.3722522384 -0.2771583230 N 7.0 -1.1617880405 1.9881415249 -0.6868299963 N 7.0 1.1617880405 1.9881415249 -0.6868299963 H 1.0 -2.0148783427 1.6167275778 -0.3091647036 H 1.0 2.0148783427 1.6167275778 -0.3091647036 H 1.0 -1.1817096103 2.9217658253 -1.0571399212 H 1.0 1.1817096103 2.9217658253 -1.0571399212 NI 28.0 0.0000000000 -0.1442438275 6.3383125626 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 2.1984167 125.9600000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3012636 1.2177764 4 STRETCH 2 3 2.6026830 1.3772806 5 STRETCH 2 4 2.6026830 1.3772806 6 STRETCH 3 5 1.8975921 1.0041626 7 STRETCH 3 7 1.8983806 1.0045798 8 STRETCH 4 6 1.8975921 1.0041626 9 STRETCH 4 8 1.8983806 1.0045798 10 BEND 1 2 3 2.1372736 122.4567590 11 BEND 1 2 4 2.1372736 122.4567590 12 BEND 2 3 5 2.0256829 116.0630809 13 BEND 2 3 7 2.1435723 122.8176469 14 BEND 2 4 6 2.0256829 116.0630809 15 BEND 2 4 8 2.1435723 122.8176469 16 BEND 3 2 4 2.0076729 115.0311836 17 BEND 5 3 7 2.0550416 117.7452129 18 BEND 6 4 8 2.0550416 117.7452129 19 TORSION 1 2 3 5 0.1670060 9.5687370 20 TORSION 1 2 4 6 -0.1670060 -9.5687370 21 TORSION 3 2 1 9 -1.5955774 -91.4198507 22 TORSION 3 2 4 8 0.2498493 14.3153122 23 TORSION 4 2 1 9 1.5955774 91.4198507 24 TORSION 4 2 3 7 -0.2498493 -14.3153122 25 PLA.BEND 1 2 3 7 -0.1715322 -9.8280706 26 PLA.BEND 1 2 4 8 0.1715322 9.8280706 27 PLA.BEND 3 2 4 6 -0.1094543 -6.2712714 28 PLA.BEND 4 2 3 5 0.1094543 6.2712714 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2177764 * 2.2759799 * 2.2759799 * 2 C 1.2177764 * 0.0000000 1.3772806 * 1.3772806 * 3 N 2.2759799 * 1.3772806 * 0.0000000 2.3235761 * 4 N 2.2759799 * 1.3772806 * 2.3235761 * 0.0000000 5 H 2.4803940 * 2.0299082 * 1.0041626 * 3.2205262 6 H 2.4803940 * 2.0299082 * 3.2205262 1.0041626 * 7 H 3.1780138 2.0990001 * 1.0045798 * 2.5496598 * 8 H 3.1780138 2.0990001 * 2.5496598 * 1.0045798 * 9 NI 6.0000000 6.7870624 7.4329972 7.4329972 H H H H 1 O 2.4803940 * 2.4803940 * 3.1780138 3.1780138 2 C 2.0299082 * 2.0299082 * 2.0990001 * 2.0990001 * 3 N 1.0041626 * 3.2205262 1.0045798 * 2.5496598 * 4 N 3.2205262 1.0041626 * 2.5496598 * 1.0045798 * 5 H 0.0000000 4.0297567 1.7195237 * 3.5328128 6 H 4.0297567 0.0000000 3.5328128 1.7195237 * 7 H 1.7195237 * 3.5328128 0.0000000 2.3634192 * 8 H 3.5328128 1.7195237 * 2.3634192 * 0.0000000 9 NI 7.1658711 7.1658711 8.0925626 8.0925626 NI 1 O 6.0000000 2 C 6.7870624 3 N 7.4329972 4 N 7.4329972 5 H 7.1658711 6 H 7.1658711 7 H 8.0925626 8 H 8.0925626 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 8220.3 SECONDS ( 137.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 7977.6 SECONDS ( 133.0 MIN) CPU UTILIZATION: STEP = 99.20%, TOTAL = 103.04% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32044023 6412 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.44 , TOTAL = 8227.8 SECONDS ( 137.1 MIN) WALL CLOCK TIME: STEP = 7.62 , TOTAL = 7985.2 SECONDS ( 133.1 MIN) CPU UTILIZATION: STEP = 97.59%, TOTAL = 103.04% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.630181761 -1733.630181761 0.000444035 0.000309311 2 1 -1733.630182215 -0.000000455 0.000050382 0.000028347 3 2 -1733.630182221 -0.000000005 0.000274823 0.000009942 4 3 -1733.630182222 -0.000000001 0.000994658 0.000004371 5 4 -1733.630182222 0.000000000 0.002658542 0.000002572 6 5 -1733.630182222 0.000000000 0.001673425 0.000006565 7 6 -1733.630182222 0.000000000 0.000231084 0.000001180 8 7 -1733.630182222 0.000000000 0.000351543 0.000000295 9 8 -1733.630182222 0.000000000 0.000565011 0.000000398 10 9 -1733.630182222 0.000000000 0.000559628 0.000000271 11 10 -1733.630182222 0.000000000 0.000431762 0.000000164 12 11 -1733.630182222 0.000000000 0.000098136 0.000000184 13 12 -1733.630182222 0.000000000 0.000167971 0.000000181 14 13 -1733.630182222 0.000000000 0.000354104 0.000000148 15 14 -1733.630182222 0.000000000 0.000192239 0.000000101 16 15 -1733.630182222 0.000000000 0.000059763 0.000000100 17 16 -1733.630182222 0.000000000 0.000035004 0.000000092 18 17 -1733.630182222 0.000000000 0.000058917 0.000000092 19 18 -1733.630182222 0.000000000 0.000025447 0.000000105 20 19 -1733.630182222 0.000000000 0.000014798 0.000000110 21 20 -1733.630182222 0.000000000 0.000013881 0.000000107 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 65.0 SECONDS ( 3.1 SEC/ITER) OF THE ABOVE TIME, DFT PART= 42.9 SECONDS ( 2.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 1.8 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6301822219 AFTER 21 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7300037792 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000216700 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 66.84 , TOTAL = 8294.6 SECONDS ( 138.2 MIN) WALL CLOCK TIME: STEP = 63.86 , TOTAL = 8049.1 SECONDS ( 134.2 MIN) CPU UTILIZATION: STEP = 104.66%, TOTAL = 103.05% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.30 , TOTAL = 8297.9 SECONDS ( 138.3 MIN) WALL CLOCK TIME: STEP = 3.29 , TOTAL = 8052.4 SECONDS ( 134.2 MIN) CPU UTILIZATION: STEP = 100.28%, TOTAL = 103.05% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 11.88 , TOTAL = 8309.8 SECONDS ( 138.5 MIN) WALL CLOCK TIME: STEP = 11.66 , TOTAL = 8064.1 SECONDS ( 134.4 MIN) CPU UTILIZATION: STEP = 101.82%, TOTAL = 103.05% NSERCH= 1 ENERGY= -1733.6301822 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000908 0.0000761 2 C 6.0 0.0000000 -0.0000060 -0.0001340 3 N 7.0 -0.0001184 -0.0004229 0.0001459 4 N 7.0 0.0001184 -0.0004229 0.0001459 5 H 1.0 0.0001188 0.0000943 -0.0000555 6 H 1.0 -0.0001188 0.0000943 -0.0000555 7 H 1.0 -0.0000120 0.0002976 -0.0000780 8 H 1.0 0.0000120 0.0002976 -0.0000780 9 NI 28.0 0.0000000 -0.0000230 0.0000330 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 125.9600000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. 0.4115485 -0.0000148 5 SYM.CRD. 2.3123716 -0.0000309 6 SYM.CRD. -0.0364547 0.0000352 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. 0.4262931 0.0001452 11 SYM.CRD. -0.9404311 -0.0001500 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. -1.7772918 -0.0000842 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.0408213 -0.0002942 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.0904095 0.0001461 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0800153 -0.0002915 21 SYM.CRD. -0.2867645 -0.0000339 MAXIMUM GRADIENT = 0.0002942 RMS GRADIENT = 0.0001085 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0000000022 PREDICTED ENERGY CHANGE WAS -0.0000001070 RATIO= -0.021 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.001106 RADIUS OF STEP TAKEN= 0.00111 CURRENT TRUST RADIUS= 0.15000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000022 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00055084 CPU TIME: STEP = 0.00 , TOTAL = 8309.8 SECONDS ( 138.5 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8064.1 SECONDS ( 134.4 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 103.05% 1NSERCH= 2 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.3327836562 0.3572454382 C 6.0 0.0000000000 1.3721882340 -0.2772135608 N 7.0 1.1618372691 1.9881676046 -0.6866837563 H 1.0 2.0148694406 1.6164611144 -0.3088535981 H 1.0 1.1819976647 2.9215731142 -1.0569870845 NI 28.0 0.0000000000 -0.1442188132 6.3382544370 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.3327836562 0.3572454382 C 6.0 0.0000000000 1.3721882340 -0.2772135608 N 7.0 -1.1618372691 1.9881676046 -0.6866837563 N 7.0 1.1618372691 1.9881676046 -0.6866837563 H 1.0 -2.0148694406 1.6164611144 -0.3088535981 H 1.0 2.0148694406 1.6164611144 -0.3088535981 H 1.0 -1.1819976647 2.9215731142 -1.0569870845 H 1.0 1.1819976647 2.9215731142 -1.0569870845 NI 28.0 0.0000000000 -0.1442188132 6.3382544370 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 2.1984167 125.9600000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3012022 1.2177439 4 STRETCH 2 3 2.6027244 1.3773025 5 STRETCH 2 4 2.6027244 1.3773025 6 STRETCH 3 5 1.8978205 1.0042834 7 STRETCH 3 7 1.8980008 1.0043788 8 STRETCH 4 6 1.8978205 1.0042834 9 STRETCH 4 8 1.8980008 1.0043788 10 BEND 1 2 3 2.1372396 122.4548084 11 BEND 1 2 4 2.1372396 122.4548084 12 BEND 2 3 5 2.0254307 116.0486293 13 BEND 2 3 7 2.1438206 122.8318713 14 BEND 2 4 6 2.0254307 116.0486293 15 BEND 2 4 8 2.1438206 122.8318713 16 BEND 3 2 4 2.0077561 115.0359484 17 BEND 5 3 7 2.0551371 117.7506836 18 BEND 6 4 8 2.0551371 117.7506836 19 TORSION 1 2 3 5 0.1667584 9.5545498 20 TORSION 1 2 4 6 -0.1667584 -9.5545498 21 TORSION 3 2 1 9 -1.5953822 -91.4086644 22 TORSION 3 2 4 8 0.2494464 14.2922240 23 TORSION 4 2 1 9 1.5953822 91.4086644 24 TORSION 4 2 3 7 -0.2494464 -14.2922240 25 PLA.BEND 1 2 3 7 -0.1715006 -9.8262595 26 PLA.BEND 1 2 4 8 0.1715006 9.8262595 27 PLA.BEND 3 2 4 6 -0.1095525 -6.2768952 28 PLA.BEND 4 2 3 5 0.1095525 6.2768952 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2177439 * 2.2759504 * 2.2759504 * 2 C 1.2177439 * 0.0000000 1.3773025 * 1.3773025 * 3 N 2.2759504 * 1.3773025 * 0.0000000 2.3236745 * 4 N 2.2759504 * 1.3773025 * 2.3236745 * 0.0000000 5 H 2.4801642 * 2.0298693 * 1.0042834 * 3.2206190 6 H 2.4801642 * 2.0298693 * 3.2206190 1.0042834 * 7 H 3.1778928 2.0989899 * 1.0043788 * 2.5498887 * 8 H 3.1778928 2.0989899 * 2.5498887 * 1.0043788 * 9 NI 6.0000000 6.7870396 7.4328120 7.4328120 H H H H 1 O 2.4801642 * 2.4801642 * 3.1778928 3.1778928 2 C 2.0298693 * 2.0298693 * 2.0989899 * 2.0989899 * 3 N 1.0042834 * 3.2206190 1.0043788 * 2.5498887 * 4 N 3.2206190 1.0042834 * 2.5498887 * 1.0043788 * 5 H 0.0000000 4.0297389 1.7195047 * 3.5331261 6 H 4.0297389 0.0000000 3.5331261 1.7195047 * 7 H 1.7195047 * 3.5331261 0.0000000 2.3639953 * 8 H 3.5331261 1.7195047 * 2.3639953 * 0.0000000 9 NI 7.1654545 7.1654545 8.0923294 8.0923294 NI 1 O 6.0000000 2 C 6.7870396 3 N 7.4328120 4 N 7.4328120 5 H 7.1654545 6 H 7.1654545 7 H 8.0923294 8 H 8.0923294 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 8309.8 SECONDS ( 138.5 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 8064.1 SECONDS ( 134.4 MIN) CPU UTILIZATION: STEP = 98.61%, TOTAL = 103.05% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32044318 6412 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.48 , TOTAL = 8317.3 SECONDS ( 138.6 MIN) WALL CLOCK TIME: STEP = 7.78 , TOTAL = 8071.9 SECONDS ( 134.5 MIN) CPU UTILIZATION: STEP = 96.23%, TOTAL = 103.04% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.630182376 -1733.630182376 0.000480094 0.000067908 2 1 -1733.630182445 -0.000000069 0.000194248 0.000011739 3 2 -1733.630182446 -0.000000001 0.000882573 0.000003966 4 3 -1733.630182447 0.000000000 0.003019423 0.000002644 5 4 -1733.630182447 0.000000000 0.002046072 0.000007602 6 5 -1733.630182447 0.000000000 0.001003775 0.000001084 7 6 -1733.630182447 0.000000000 0.001499115 0.000000601 8 7 -1733.630182447 0.000000000 0.001575026 0.000000889 9 8 -1733.630182447 0.000000000 0.002160972 0.000000608 10 9 -1733.630182447 0.000000000 0.001010848 0.000000354 11 10 -1733.630182447 0.000000000 0.000378826 0.000000264 12 11 -1733.630182447 0.000000000 0.000058826 0.000000284 13 12 -1733.630182447 0.000000000 0.000254449 0.000000227 14 13 -1733.630182447 0.000000000 0.000012252 0.000000177 15 14 -1733.630182447 0.000000000 0.000014414 0.000000204 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 45.8 SECONDS ( 3.1 SEC/ITER) OF THE ABOVE TIME, DFT PART= 30.3 SECONDS ( 2.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 1.3 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6301824466 AFTER 15 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7300599809 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000217906 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 47.23 , TOTAL = 8364.5 SECONDS ( 139.4 MIN) WALL CLOCK TIME: STEP = 45.59 , TOTAL = 8117.5 SECONDS ( 135.3 MIN) CPU UTILIZATION: STEP = 103.60%, TOTAL = 103.04% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.30 , TOTAL = 8367.8 SECONDS ( 139.5 MIN) WALL CLOCK TIME: STEP = 3.29 , TOTAL = 8120.8 SECONDS ( 135.3 MIN) CPU UTILIZATION: STEP = 100.21%, TOTAL = 103.04% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 11.89 , TOTAL = 8379.7 SECONDS ( 139.7 MIN) WALL CLOCK TIME: STEP = 11.66 , TOTAL = 8132.4 SECONDS ( 135.5 MIN) CPU UTILIZATION: STEP = 102.00%, TOTAL = 103.04% NSERCH= 2 ENERGY= -1733.6301824 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0001386 0.0000674 2 C 6.0 0.0000000 -0.0001008 -0.0001338 3 N 7.0 -0.0000394 -0.0001828 0.0000348 4 N 7.0 0.0000394 -0.0001828 0.0000348 5 H 1.0 0.0000345 0.0000441 -0.0000044 6 H 1.0 -0.0000345 0.0000441 -0.0000044 7 H 1.0 -0.0000200 0.0001313 -0.0000137 8 H 1.0 0.0000200 0.0001313 -0.0000137 9 NI 28.0 0.0000000 -0.0000229 0.0000330 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 125.9600000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. 0.4117352 0.0000553 5 SYM.CRD. 2.3122698 -0.0000405 6 SYM.CRD. -0.0364685 -0.0000394 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. 0.4262102 0.0000425 11 SYM.CRD. -0.9404775 -0.0000877 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. -1.7772580 -0.0000333 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.0409651 -0.0001441 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.0906008 0.0000507 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0803377 -0.0001038 21 SYM.CRD. -0.2864101 -0.0000338 MAXIMUM GRADIENT = 0.0001441 RMS GRADIENT = 0.0000498 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000002247 PREDICTED ENERGY CHANGE WAS -0.0000001741 RATIO= 1.291 NR STEP HAS LENGTH = 0.002806 RADIUS OF STEP TAKEN= 0.00281 CURRENT TRUST RADIUS= 0.21213 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000034 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000219 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00179350 CPU TIME: STEP = 0.00 , TOTAL = 8379.7 SECONDS ( 139.7 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8132.4 SECONDS ( 135.5 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 103.04% 1NSERCH= 3 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.3326854340 0.3572148348 C 6.0 0.0000000000 1.3721312395 -0.2772960653 N 7.0 1.1618213204 1.9882707827 -0.6865237102 H 1.0 2.0148650860 1.6160391551 -0.3092902985 H 1.0 1.1823380568 2.9212820054 -1.0574173486 NI 28.0 0.0000000000 -0.1442049588 6.3382327710 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.3326854340 0.3572148348 C 6.0 0.0000000000 1.3721312395 -0.2772960653 N 7.0 -1.1618213204 1.9882707827 -0.6865237102 N 7.0 1.1618213204 1.9882707827 -0.6865237102 H 1.0 -2.0148650860 1.6160391551 -0.3092902985 H 1.0 2.0148650860 1.6160391551 -0.3092902985 H 1.0 -1.1823380568 2.9212820054 -1.0574173486 H 1.0 1.1823380568 2.9212820054 -1.0574173486 NI 28.0 0.0000000000 -0.1442049588 6.3382327710 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 2.1984167 125.9600000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3013198 1.2178061 4 STRETCH 2 3 2.6026981 1.3772886 5 STRETCH 2 4 2.6026981 1.3772886 6 STRETCH 3 5 1.8977828 1.0042635 7 STRETCH 3 7 1.8977337 1.0042375 8 STRETCH 4 6 1.8977828 1.0042635 9 STRETCH 4 8 1.8977337 1.0042375 10 BEND 1 2 3 2.1372554 122.4557121 11 BEND 1 2 4 2.1372554 122.4557121 12 BEND 2 3 5 2.0254072 116.0472844 13 BEND 2 3 7 2.1443241 122.8607217 14 BEND 2 4 6 2.0254072 116.0472844 15 BEND 2 4 8 2.1443241 122.8607217 16 BEND 3 2 4 2.0077446 115.0352938 17 BEND 5 3 7 2.0552675 117.7581517 18 BEND 6 4 8 2.0552675 117.7581517 19 TORSION 1 2 3 5 0.1656200 9.4893266 20 TORSION 1 2 4 6 -0.1656200 -9.4893266 21 TORSION 3 2 1 9 -1.5951207 -91.3936844 22 TORSION 3 2 4 8 0.2482246 14.2222210 23 TORSION 4 2 1 9 1.5951207 91.3936844 24 TORSION 4 2 3 7 -0.2482246 -14.2222210 25 PLA.BEND 1 2 3 7 -0.1708831 -9.7908802 26 PLA.BEND 1 2 4 8 0.1708831 9.7908802 27 PLA.BEND 3 2 4 6 -0.1089642 -6.2431907 28 PLA.BEND 4 2 3 5 0.1089642 6.2431907 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2178061 * 2.2760013 * 2.2760013 * 2 C 1.2178061 * 0.0000000 1.3772886 * 1.3772886 * 3 N 2.2760013 * 1.3772886 * 0.0000000 2.3236426 * 4 N 2.2760013 * 1.3772886 * 2.3236426 * 0.0000000 5 H 2.4801023 * 2.0298266 * 1.0042635 * 3.2205897 6 H 2.4801023 * 2.0298266 * 3.2205897 1.0042635 * 7 H 3.1780402 2.0991381 * 1.0042375 * 2.5501285 * 8 H 3.1780402 2.0991381 * 2.5501285 * 1.0042375 * 9 NI 6.0000000 6.7870831 7.4326634 7.4326634 H H H H 1 O 2.4801023 * 2.4801023 * 3.1780402 3.1780402 2 C 2.0298266 * 2.0298266 * 2.0991381 * 2.0991381 * 3 N 1.0042635 * 3.2205897 1.0042375 * 2.5501285 * 4 N 3.2205897 1.0042635 * 2.5501285 * 1.0042375 * 5 H 0.0000000 4.0297302 1.7194343 * 3.5334772 6 H 4.0297302 0.0000000 3.5334772 1.7194343 * 7 H 1.7194343 * 3.5334772 0.0000000 2.3646761 * 8 H 3.5334772 1.7194343 * 2.3646761 * 0.0000000 9 NI 7.1657312 7.1657312 8.0926370 8.0926370 NI 1 O 6.0000000 2 C 6.7870831 3 N 7.4326634 4 N 7.4326634 5 H 7.1657312 6 H 7.1657312 7 H 8.0926370 8 H 8.0926370 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 8379.8 SECONDS ( 139.7 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 8132.4 SECONDS ( 135.5 MIN) CPU UTILIZATION: STEP = 99.42%, TOTAL = 103.04% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32044078 6412 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.53 , TOTAL = 8387.3 SECONDS ( 139.8 MIN) WALL CLOCK TIME: STEP = 8.01 , TOTAL = 8140.5 SECONDS ( 135.7 MIN) CPU UTILIZATION: STEP = 94.03%, TOTAL = 103.03% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.630182311 -1733.630182311 0.000711891 0.000276522 2 1 -1733.630182585 -0.000000273 0.000220119 0.000032898 3 2 -1733.630182590 -0.000000006 0.001022299 0.000007870 4 3 -1733.630182591 -0.000000001 0.001680118 0.000008225 5 4 -1733.630182591 0.000000000 0.003430435 0.000004007 6 5 -1733.630182591 0.000000000 0.001926721 0.000008088 7 6 -1733.630182591 0.000000000 0.002574560 0.000002047 8 7 -1733.630182591 0.000000000 0.005808267 0.000002590 9 8 -1733.630182591 0.000000000 0.004763356 0.000002917 10 9 -1733.630182591 0.000000000 0.001425562 0.000001835 11 10 -1733.630182591 0.000000000 0.000982851 0.000002018 12 11 -1733.630182591 0.000000000 0.000879428 0.000001350 13 12 -1733.630182591 0.000000000 0.000394179 0.000000725 14 13 -1733.630182591 0.000000000 0.000208252 0.000000530 15 14 -1733.630182591 0.000000000 0.000198812 0.000000626 16 15 -1733.630182591 0.000000000 0.000166495 0.000000531 17 16 -1733.630182591 0.000000000 0.000197329 0.000000154 18 17 -1733.630182591 0.000000000 0.000019530 0.000000094 19 18 -1733.630182591 0.000000000 0.000049809 0.000000090 20 19 -1733.630182591 0.000000000 0.000020691 0.000000089 21 20 -1733.630182591 0.000000000 0.000022437 0.000000087 22 21 -1733.630182591 0.000000000 0.000046371 0.000000087 23 22 -1733.630182591 0.000000000 0.000047616 0.000000090 24 23 -1733.630182591 0.000000000 0.000017835 0.000000096 25 24 -1733.630182591 0.000000000 0.000010449 0.000000096 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 77.7 SECONDS ( 3.1 SEC/ITER) OF THE ABOVE TIME, DFT PART= 51.0 SECONDS ( 2.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 2.2 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6301825912 AFTER 25 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7301219714 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000219890 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 79.94 , TOTAL = 8467.2 SECONDS ( 141.1 MIN) WALL CLOCK TIME: STEP = 76.07 , TOTAL = 8216.5 SECONDS ( 136.9 MIN) CPU UTILIZATION: STEP = 105.08%, TOTAL = 103.05% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.28 , TOTAL = 8470.5 SECONDS ( 141.2 MIN) WALL CLOCK TIME: STEP = 3.29 , TOTAL = 8219.8 SECONDS ( 137.0 MIN) CPU UTILIZATION: STEP = 99.69%, TOTAL = 103.05% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 11.78 , TOTAL = 8482.3 SECONDS ( 141.4 MIN) WALL CLOCK TIME: STEP = 11.65 , TOTAL = 8231.5 SECONDS ( 137.2 MIN) CPU UTILIZATION: STEP = 101.17%, TOTAL = 103.05% NSERCH= 3 ENERGY= -1733.6301826 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000698 0.0001338 2 C 6.0 0.0000000 -0.0001162 -0.0001802 3 N 7.0 -0.0000308 -0.0000309 -0.0000153 4 N 7.0 0.0000308 -0.0000309 -0.0000153 5 H 1.0 0.0000497 0.0000429 -0.0000076 6 H 1.0 -0.0000497 0.0000429 -0.0000076 7 H 1.0 -0.0000435 0.0000227 0.0000295 8 H 1.0 0.0000435 0.0000227 0.0000295 9 NI 28.0 0.0000000 -0.0000229 0.0000329 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 125.9600000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. 0.4118618 0.0000621 5 SYM.CRD. 2.3124470 -0.0000109 6 SYM.CRD. -0.0362476 -0.0000170 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. 0.4265075 0.0000668 11 SYM.CRD. -0.9401140 -0.0001168 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. -1.7772229 0.0000831 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.0409146 -0.0000110 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.0909489 0.0000259 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0806097 -0.0000200 21 SYM.CRD. -0.2851105 -0.0000073 MAXIMUM GRADIENT = 0.0001168 RMS GRADIENT = 0.0000381 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000001445 PREDICTED ENERGY CHANGE WAS -0.0000001056 RATIO= 1.369 GDIIS STEP HAS LENGTH = 0.005196 RADIUS OF STEP TAKEN= 0.00520 CURRENT TRUST RADIUS= 0.21213 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000094 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000673 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00247970 CPU TIME: STEP = 0.00 , TOTAL = 8482.3 SECONDS ( 141.4 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8231.5 SECONDS ( 137.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 103.05% 1NSERCH= 4 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.3325552891 0.3571225776 C 6.0 0.0000000000 1.3720013950 -0.2774279629 N 7.0 1.1617543713 1.9883998519 -0.6861434572 H 1.0 2.0149948868 1.6155535469 -0.3097370237 H 1.0 1.1824818485 2.9207666969 -1.0584639269 NI 28.0 0.0000000000 -0.1441697029 6.3381536996 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.3325552891 0.3571225776 C 6.0 0.0000000000 1.3720013950 -0.2774279629 N 7.0 -1.1617543713 1.9883998519 -0.6861434572 N 7.0 1.1617543713 1.9883998519 -0.6861434572 H 1.0 -2.0149948868 1.6155535469 -0.3097370237 H 1.0 2.0149948868 1.6155535469 -0.3097370237 H 1.0 -1.1824818485 2.9207666969 -1.0584639269 H 1.0 1.1824818485 2.9207666969 -1.0584639269 NI 28.0 0.0000000000 -0.1441697029 6.3381536996 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 2.1984167 125.9600000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3013593 1.2178270 4 STRETCH 2 3 2.6025229 1.3771959 5 STRETCH 2 4 2.6025229 1.3771959 6 STRETCH 3 5 1.8979431 1.0043483 7 STRETCH 3 7 1.8976087 1.0041713 8 STRETCH 4 6 1.8979431 1.0043483 9 STRETCH 4 8 1.8976087 1.0041713 10 BEND 1 2 3 2.1372594 122.4559420 11 BEND 1 2 4 2.1372594 122.4559420 12 BEND 2 3 5 2.0255818 116.0572882 13 BEND 2 3 7 2.1448243 122.8893826 14 BEND 2 4 6 2.0255818 116.0572882 15 BEND 2 4 8 2.1448243 122.8893826 16 BEND 3 2 4 2.0077751 115.0370371 17 BEND 5 3 7 2.0556832 117.7819722 18 BEND 6 4 8 2.0556832 117.7819722 19 TORSION 1 2 3 5 0.1639716 9.3948800 20 TORSION 1 2 4 6 -0.1639716 -9.3948800 21 TORSION 3 2 1 9 -1.5946124 -91.3645615 22 TORSION 3 2 4 8 0.2455075 14.0665435 23 TORSION 4 2 1 9 1.5946124 91.3645615 24 TORSION 4 2 3 7 -0.2455075 -14.0665435 25 PLA.BEND 1 2 3 7 -0.1693972 -9.7057461 26 PLA.BEND 1 2 4 8 0.1693972 9.7057461 27 PLA.BEND 3 2 4 6 -0.1083272 -6.2066903 28 PLA.BEND 4 2 3 5 0.1083272 6.2066903 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2178270 * 2.2759390 * 2.2759390 * 2 C 1.2178270 * 0.0000000 1.3771959 * 1.3771959 * 3 N 2.2759390 * 1.3771959 * 0.0000000 2.3235087 * 4 N 2.2759390 * 1.3771959 * 2.3235087 * 0.0000000 5 H 2.4801191 * 2.0299177 * 1.0043483 * 3.2206260 6 H 2.4801191 * 2.0299177 * 3.2206260 1.0043483 * 7 H 3.1782050 2.0992747 * 1.0041713 * 2.5501714 * 8 H 3.1782050 2.0992747 * 2.5501714 * 1.0041713 * 9 NI 6.0000000 6.7870977 7.4322457 7.4322457 H H H H 1 O 2.4801191 * 2.4801191 * 3.1782050 3.1782050 2 C 2.0299177 * 2.0299177 * 2.0992747 * 2.0992747 * 3 N 1.0043483 * 3.2206260 1.0041713 * 2.5501714 * 4 N 3.2206260 1.0043483 * 2.5501714 * 1.0041713 * 5 H 0.0000000 4.0299898 1.7196660 * 3.5338408 6 H 4.0299898 0.0000000 3.5338408 1.7196660 * 7 H 1.7196660 * 3.5338408 0.0000000 2.3649637 * 8 H 3.5338408 1.7196660 * 2.3649637 * 0.0000000 9 NI 7.1659808 7.1659808 8.0933337 8.0933337 NI 1 O 6.0000000 2 C 6.7870977 3 N 7.4322457 4 N 7.4322457 5 H 7.1659808 6 H 7.1659808 7 H 8.0933337 8 H 8.0933337 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 8482.3 SECONDS ( 141.4 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 8231.5 SECONDS ( 137.2 MIN) CPU UTILIZATION: STEP = 98.98%, TOTAL = 103.05% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32044365 6412 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.56 , TOTAL = 8489.9 SECONDS ( 141.5 MIN) WALL CLOCK TIME: STEP = 7.83 , TOTAL = 8239.3 SECONDS ( 137.3 MIN) CPU UTILIZATION: STEP = 96.58%, TOTAL = 103.04% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.630181927 -1733.630181927 0.000542412 0.000454443 2 1 -1733.630182756 -0.000000829 0.000034184 0.000024486 3 2 -1733.630182763 -0.000000006 0.000140265 0.000013779 4 3 -1733.630182764 -0.000000002 0.000188366 0.000012804 5 4 -1733.630182765 0.000000000 0.000329197 0.000004140 6 5 -1733.630182765 0.000000000 0.000555699 0.000000704 7 6 -1733.630182765 0.000000000 0.000469956 0.000001188 8 7 -1733.630182765 0.000000000 0.000617288 0.000000532 9 8 -1733.630182765 0.000000000 0.001145188 0.000000674 10 9 -1733.630182765 0.000000000 0.001506061 0.000000421 11 10 -1733.630182765 0.000000000 0.000640807 0.000000288 12 11 -1733.630182765 0.000000000 0.000380588 0.000000287 13 12 -1733.630182765 0.000000000 0.000299352 0.000000345 14 13 -1733.630182765 0.000000000 0.000443924 0.000000246 15 14 -1733.630182765 0.000000000 0.000296031 0.000000162 16 15 -1733.630182765 0.000000000 0.000130972 0.000000139 17 16 -1733.630182765 0.000000000 0.000046846 0.000000136 18 17 -1733.630182765 0.000000000 0.000014837 0.000000132 19 18 -1733.630182765 0.000000000 0.000018581 0.000000129 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 58.6 SECONDS ( 3.1 SEC/ITER) OF THE ABOVE TIME, DFT PART= 38.9 SECONDS ( 2.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 1.7 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6301827646 AFTER 19 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7301543709 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000220973 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 60.34 , TOTAL = 8550.2 SECONDS ( 142.5 MIN) WALL CLOCK TIME: STEP = 57.72 , TOTAL = 8297.0 SECONDS ( 138.3 MIN) CPU UTILIZATION: STEP = 104.54%, TOTAL = 103.05% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.25 , TOTAL = 8553.5 SECONDS ( 142.6 MIN) WALL CLOCK TIME: STEP = 3.30 , TOTAL = 8300.3 SECONDS ( 138.3 MIN) CPU UTILIZATION: STEP = 98.58%, TOTAL = 103.05% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 11.81 , TOTAL = 8565.3 SECONDS ( 142.8 MIN) WALL CLOCK TIME: STEP = 11.65 , TOTAL = 8312.0 SECONDS ( 138.5 MIN) CPU UTILIZATION: STEP = 101.37%, TOTAL = 103.05% NSERCH= 4 ENERGY= -1733.6301828 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000824 0.0001585 2 C 6.0 0.0000000 -0.0001522 -0.0002613 3 N 7.0 0.0000812 0.0000645 -0.0000364 4 N 7.0 -0.0000812 0.0000645 -0.0000364 5 H 1.0 -0.0000227 -0.0000009 0.0000327 6 H 1.0 0.0000227 -0.0000009 0.0000327 7 H 1.0 -0.0000445 -0.0000173 0.0000385 8 H 1.0 0.0000445 -0.0000173 0.0000385 9 NI 28.0 0.0000000 -0.0000228 0.0000329 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 125.9600000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. 0.4119216 0.0000636 5 SYM.CRD. 2.3127593 -0.0000488 6 SYM.CRD. -0.0358013 -0.0000418 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. 0.4264126 0.0000245 11 SYM.CRD. -0.9395905 -0.0001111 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. -1.7774658 0.0000373 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.0406574 0.0000546 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.0915202 -0.0000856 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0808465 0.0000347 21 SYM.CRD. -0.2825671 0.0000037 MAXIMUM GRADIENT = 0.0001111 RMS GRADIENT = 0.0000403 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000001734 PREDICTED ENERGY CHANGE WAS -0.0000001231 RATIO= 1.409 GDIIS STEP HAS LENGTH = 0.005643 RADIUS OF STEP TAKEN= 0.00564 CURRENT TRUST RADIUS= 0.21213 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000137 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00001242 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00465768 CPU TIME: STEP = 0.00 , TOTAL = 8565.3 SECONDS ( 142.8 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8312.0 SECONDS ( 138.5 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 103.05% 1NSERCH= 5 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.3324696496 0.3570983618 C 6.0 0.0000000000 1.3719423199 -0.2774906180 N 7.0 1.1617026003 1.9885400527 -0.6858934024 H 1.0 2.0151774254 1.6149835167 -0.3107664664 H 1.0 1.1825999335 2.9202041217 -1.0598610140 NI 28.0 0.0000000000 -0.1441621920 6.3381369078 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.3324696496 0.3570983618 C 6.0 0.0000000000 1.3719423199 -0.2774906180 N 7.0 -1.1617026003 1.9885400527 -0.6858934024 N 7.0 1.1617026003 1.9885400527 -0.6858934024 H 1.0 -2.0151774254 1.6149835167 -0.3107664664 H 1.0 2.0151774254 1.6149835167 -0.3107664664 H 1.0 -1.1825999335 2.9202041217 -1.0598610140 H 1.0 1.1825999335 2.9202041217 -1.0598610140 NI 28.0 0.0000000000 -0.1441621920 6.3381369078 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 2.1984167 125.9600000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3014400 1.2178697 4 STRETCH 2 3 2.6024337 1.3771487 5 STRETCH 2 4 2.6024337 1.3771487 6 STRETCH 3 5 1.8979134 1.0043326 7 STRETCH 3 7 1.8975394 1.0041347 8 STRETCH 4 6 1.8979134 1.0043326 9 STRETCH 4 8 1.8975394 1.0041347 10 BEND 1 2 3 2.1372877 122.4575653 11 BEND 1 2 4 2.1372877 122.4575653 12 BEND 2 3 5 2.0258928 116.0751074 13 BEND 2 3 7 2.1453051 122.9169285 14 BEND 2 4 6 2.0258928 116.0751074 15 BEND 2 4 8 2.1453051 122.9169285 16 BEND 3 2 4 2.0077428 115.0351894 17 BEND 5 3 7 2.0561494 117.8086816 18 BEND 6 4 8 2.0561494 117.8086816 19 TORSION 1 2 3 5 0.1620414 9.2842878 20 TORSION 1 2 4 6 -0.1620414 -9.2842878 21 TORSION 3 2 1 9 -1.5942846 -91.3457801 22 TORSION 3 2 4 8 0.2428388 13.9136391 23 TORSION 4 2 1 9 1.5942846 91.3457801 24 TORSION 4 2 3 7 -0.2428388 -13.9136391 25 PLA.BEND 1 2 3 7 -0.1676689 -9.6067181 26 PLA.BEND 1 2 4 8 0.1676689 9.6067181 27 PLA.BEND 3 2 4 6 -0.1071359 -6.1384362 28 PLA.BEND 4 2 3 5 0.1071359 6.1384362 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2178697 * 2.2759512 * 2.2759512 * 2 C 1.2178697 * 0.0000000 1.3771487 * 1.3771487 * 3 N 2.2759512 * 1.3771487 * 0.0000000 2.3234052 * 4 N 2.2759512 * 1.3771487 * 2.3234052 * 0.0000000 5 H 2.4802873 * 2.0300533 * 1.0043326 * 3.2206880 6 H 2.4802873 * 2.0300533 * 3.2206880 1.0043326 * 7 H 3.1784723 2.0994668 * 1.0041347 * 2.5502165 * 8 H 3.1784723 2.0994668 * 2.5502165 * 1.0041347 * 9 NI 6.0000000 6.7871276 7.4320235 7.4320235 H H H H 1 O 2.4802873 * 2.4802873 * 3.1784723 3.1784723 2 C 2.0300533 * 2.0300533 * 2.0994668 * 2.0994668 * 3 N 1.0043326 * 3.2206880 1.0041347 * 2.5502165 * 4 N 3.2206880 1.0043326 * 2.5502165 * 1.0041347 * 5 H 0.0000000 4.0303549 1.7198630 * 3.5341935 6 H 4.0303549 0.0000000 3.5341935 1.7198630 * 7 H 1.7198630 * 3.5341935 0.0000000 2.3651999 * 8 H 3.5341935 1.7198630 * 2.3651999 * 0.0000000 9 NI 7.1668298 7.1668298 8.0943966 8.0943966 NI 1 O 6.0000000 2 C 6.7871276 3 N 7.4320235 4 N 7.4320235 5 H 7.1668298 6 H 7.1668298 7 H 8.0943966 8 H 8.0943966 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 8565.3 SECONDS ( 142.8 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 8312.0 SECONDS ( 138.5 MIN) CPU UTILIZATION: STEP = 99.48%, TOTAL = 103.05% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32043433 6412 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.53 , TOTAL = 8572.9 SECONDS ( 142.9 MIN) WALL CLOCK TIME: STEP = 9.00 , TOTAL = 8321.0 SECONDS ( 138.7 MIN) CPU UTILIZATION: STEP = 83.65%, TOTAL = 103.03% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.630181819 -1733.630181819 0.000644446 0.000555471 2 1 -1733.630182920 -0.000001101 0.000102796 0.000036824 3 2 -1733.630182930 -0.000000010 0.000434807 0.000019127 4 3 -1733.630182932 -0.000000002 0.001289567 0.000012706 5 4 -1733.630182932 0.000000000 0.002989390 0.000005723 6 5 -1733.630182933 0.000000000 0.002850036 0.000007217 7 6 -1733.630182933 0.000000000 0.000422363 0.000003586 8 7 -1733.630182933 0.000000000 0.000292085 0.000000854 9 8 -1733.630182933 0.000000000 0.000092417 0.000000388 10 9 -1733.630182933 0.000000000 0.000228454 0.000000410 11 10 -1733.630182933 0.000000000 0.000291388 0.000000995 12 11 -1733.630182933 0.000000000 0.000118222 0.000000962 13 12 -1733.630182933 0.000000000 0.000125465 0.000000985 14 13 -1733.630182933 0.000000000 0.000500617 0.000000836 15 14 -1733.630182933 0.000000000 0.000255287 0.000000704 16 15 -1733.630182933 0.000000000 0.000080813 0.000000536 17 16 -1733.630182933 0.000000000 0.000010180 0.000000506 18 17 -1733.630182933 0.000000000 0.000165905 0.000000534 19 18 -1733.630182933 0.000000000 0.000415004 0.000000411 20 19 -1733.630182933 0.000000000 0.000412583 0.000000509 21 20 -1733.630182933 0.000000000 0.000478835 0.000000465 22 21 -1733.630182933 0.000000000 0.000804394 0.000000668 23 22 -1733.630182933 0.000000000 0.000224588 0.000000329 24 23 -1733.630182933 0.000000000 0.000291189 0.000000209 25 24 -1733.630182933 0.000000000 0.000194207 0.000000200 26 25 -1733.630182933 0.000000000 0.000112637 0.000000228 27 26 -1733.630182933 0.000000000 0.000039683 0.000000233 28 27 -1733.630182933 0.000000000 0.000020400 0.000000228 29 28 -1733.630182933 0.000000000 0.000046508 0.000000219 30 29 -1733.630182933 0.000000000 0.000044703 0.000000210 31 30 -1733.630182933 0.000000000 0.000066111 0.000000201 32 31 -1733.630182933 0.000000000 0.000035052 0.000000191 33 32 -1733.630182933 0.000000000 0.000041022 0.000000186 34 33 -1733.630182933 0.000000000 0.000013766 0.000000190 35 34 -1733.630182933 0.000000000 0.000175046 0.000000191 36 35 -1733.630182933 0.000000000 0.000229183 0.000000214 37 36 -1733.630182933 0.000000000 0.000126364 0.000000196 38 37 -1733.630182933 0.000000000 0.000150328 0.000000196 39 38 -1733.630182933 0.000000000 0.000034876 0.000000194 40 39 -1733.630182933 0.000000000 0.000019456 0.000000201 41 40 -1733.630182933 0.000000000 0.000049621 0.000000208 42 41 -1733.630182933 0.000000000 0.000055875 0.000000220 43 42 -1733.630182933 0.000000000 0.000054681 0.000000214 44 43 -1733.630182933 0.000000000 0.000038798 0.000000210 45 44 -1733.630182933 0.000000000 0.000081559 0.000000204 46 45 -1733.630182933 0.000000000 0.000049416 0.000000192 47 46 -1733.630182933 0.000000000 0.000105672 0.000000159 48 47 -1733.630182933 0.000000000 0.000073979 0.000000164 49 48 -1733.630182933 0.000000000 0.000279521 0.000000154 50 49 -1733.630182933 0.000000000 0.000213498 0.000000210 51 50 -1733.630182933 0.000000000 0.000198756 0.000000159 52 51 -1733.630182933 0.000000000 0.000035029 0.000000267 53 52 -1733.630182933 0.000000000 0.000057165 0.000000178 54 53 -1733.630182933 0.000000000 0.000210507 0.000000184 55 54 -1733.630182933 0.000000000 0.000298482 0.000000201 56 55 -1733.630182933 0.000000000 0.000097811 0.000000201 57 56 -1733.630182933 0.000000000 0.000023036 0.000000179 58 57 -1733.630182933 0.000000000 0.000230365 0.000000168 59 58 -1733.630182933 0.000000000 0.000013440 0.000000218 60 59 -1733.630182933 0.000000000 0.000120879 0.000000154 61 60 -1733.630182933 0.000000000 0.000097850 0.000000210 62 61 -1733.630182933 0.000000000 0.000061745 0.000000187 63 62 -1733.630182933 0.000000000 0.000173252 0.000000197 64 63 -1733.630182933 0.000000000 0.000407743 0.000000211 65 64 -1733.630182933 0.000000000 0.000232383 0.000000324 66 65 -1733.630182933 0.000000000 0.000143118 0.000000166 67 66 -1733.630182933 0.000000000 0.000057868 0.000000199 68 67 -1733.630182933 0.000000000 0.000070026 0.000000205 69 68 -1733.630182933 0.000000000 0.000040370 0.000000185 70 69 -1733.630182933 0.000000000 0.000221894 0.000000178 71 70 -1733.630182933 0.000000000 0.000057598 0.000000151 72 71 -1733.630182933 0.000000000 0.000125334 0.000000142 73 72 -1733.630182933 0.000000000 0.000164150 0.000000169 74 73 -1733.630182933 0.000000000 0.000084933 0.000000202 75 74 -1733.630182933 0.000000000 0.000032130 0.000000156 76 75 -1733.630182933 0.000000000 0.000071101 0.000000153 77 76 -1733.630182933 0.000000000 0.000060358 0.000000175 78 77 -1733.630182933 0.000000000 0.000155289 0.000000176 79 78 -1733.630182933 0.000000000 0.000045107 0.000000200 80 79 -1733.630182933 0.000000000 0.000133740 0.000000124 81 80 -1733.630182933 0.000000000 0.000070140 0.000000095 82 81 -1733.630182933 0.000000000 0.000060748 0.000000139 83 82 -1733.630182933 0.000000000 0.000144167 0.000000107 84 83 -1733.630182933 0.000000000 0.000131105 0.000000099 85 84 -1733.630182933 0.000000000 0.000085647 0.000000100 86 85 -1733.630182933 0.000000000 0.000086277 0.000000100 87 86 -1733.630182933 0.000000000 0.000018184 0.000000088 88 87 -1733.630182933 0.000000000 0.000046579 0.000000090 89 88 -1733.630182933 0.000000000 0.000087899 0.000000075 90 89 -1733.630182933 0.000000000 0.000042547 0.000000058 91 90 -1733.630182933 0.000000000 0.000021655 0.000000060 92 91 -1733.630182933 0.000000000 0.000018754 0.000000063 93 92 -1733.630182933 0.000000000 0.000022628 0.000000059 94 93 -1733.630182933 0.000000000 0.000024335 0.000000057 95 94 -1733.630182933 0.000000000 0.000005250 0.000000052 96 95 -1733.630182933 0.000000000 0.000072033 0.000000049 97 96 -1733.630182933 0.000000000 0.000032395 0.000000063 98 97 -1733.630182933 0.000000000 0.000070585 0.000000052 99 98 -1733.630182933 0.000000000 0.000023444 0.000000079 100 99 -1733.630182933 0.000000000 0.000040487 0.000000057 101100 -1733.630182933 0.000000000 0.000015235 0.000000076 102101 -1733.630182933 0.000000000 0.000111575 0.000000054 103102 -1733.630182933 0.000000000 0.000021659 0.000000100 104103 -1733.630182933 0.000000000 0.000011834 0.000000053 105104 -1733.630182933 0.000000000 0.000009563 0.000000055 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 299.1 SECONDS ( 2.8 SEC/ITER) OF THE ABOVE TIME, DFT PART= 196.0 SECONDS ( 1.9 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 8.4 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6301829326 AFTER 105 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7301715514 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000222148 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 307.56 , TOTAL = 8880.4 SECONDS ( 148.0 MIN) WALL CLOCK TIME: STEP = 318.63 , TOTAL = 8639.7 SECONDS ( 144.0 MIN) CPU UTILIZATION: STEP = 96.53%, TOTAL = 102.79% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.98 , TOTAL = 8883.4 SECONDS ( 148.1 MIN) WALL CLOCK TIME: STEP = 3.29 , TOTAL = 8643.0 SECONDS ( 144.0 MIN) CPU UTILIZATION: STEP = 90.73%, TOTAL = 102.78% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 11.86 , TOTAL = 8895.3 SECONDS ( 148.3 MIN) WALL CLOCK TIME: STEP = 11.65 , TOTAL = 8654.6 SECONDS ( 144.2 MIN) CPU UTILIZATION: STEP = 101.78%, TOTAL = 102.78% NSERCH= 5 ENERGY= -1733.6301829 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000455 0.0001934 2 C 6.0 0.0000000 -0.0001573 -0.0002921 3 N 7.0 0.0000808 0.0001094 -0.0000358 4 N 7.0 -0.0000808 0.0001094 -0.0000358 5 H 1.0 -0.0000233 -0.0000122 0.0000309 6 H 1.0 0.0000233 -0.0000122 0.0000309 7 H 1.0 -0.0000435 -0.0000300 0.0000378 8 H 1.0 0.0000435 -0.0000300 0.0000378 9 NI 28.0 0.0000000 -0.0000227 0.0000329 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 125.9600000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. 0.4119173 0.0000466 5 SYM.CRD. 2.3133058 -0.0000263 6 SYM.CRD. -0.0352485 -0.0000295 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. 0.4266009 0.0000469 11 SYM.CRD. -0.9387085 -0.0001338 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. -1.7777358 0.0000371 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.0403488 0.0000923 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.0919805 -0.0000937 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0810577 0.0000506 21 SYM.CRD. -0.2799070 0.0000231 MAXIMUM GRADIENT = 0.0001338 RMS GRADIENT = 0.0000466 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000001680 PREDICTED ENERGY CHANGE WAS -0.0000000717 RATIO= 2.342 GDIIS STEP HAS LENGTH = 0.009327 RADIUS OF STEP TAKEN= 0.00933 CURRENT TRUST RADIUS= 0.21213 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000471 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00003213 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00802072 CPU TIME: STEP = 0.00 , TOTAL = 8895.3 SECONDS ( 148.3 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8654.6 SECONDS ( 144.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.78% 1NSERCH= 6 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.3325505121 0.3571542760 C 6.0 0.0000000000 1.3719985663 -0.2773926043 N 7.0 1.1615913248 1.9886691047 -0.6856931730 H 1.0 2.0156842492 1.6141873556 -0.3131274099 H 1.0 1.1822527475 2.9191681561 -1.0626565126 NI 28.0 0.0000000000 -0.1441948088 6.3381837776 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.3325505121 0.3571542760 C 6.0 0.0000000000 1.3719985663 -0.2773926043 N 7.0 -1.1615913248 1.9886691047 -0.6856931730 N 7.0 1.1615913248 1.9886691047 -0.6856931730 H 1.0 -2.0156842492 1.6141873556 -0.3131274099 H 1.0 2.0156842492 1.6141873556 -0.3131274099 H 1.0 -1.1822527475 2.9191681561 -1.0626565126 H 1.0 1.1822527475 2.9191681561 -1.0626565126 NI 28.0 0.0000000000 -0.1441948088 6.3381837776 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 2.1984167 125.9600000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3013589 1.2178268 4 STRETCH 2 3 2.6022606 1.3770571 5 STRETCH 2 4 2.6022606 1.3770571 6 STRETCH 3 5 1.8977559 1.0042492 7 STRETCH 3 7 1.8976055 1.0041697 8 STRETCH 4 6 1.8977559 1.0042492 9 STRETCH 4 8 1.8976055 1.0041697 10 BEND 1 2 3 2.1373372 122.4604012 11 BEND 1 2 4 2.1373372 122.4604012 12 BEND 2 3 5 2.0268593 116.1304816 13 BEND 2 3 7 2.1455478 122.9308358 14 BEND 2 4 6 2.0268593 116.1304816 15 BEND 2 4 8 2.1455478 122.9308358 16 BEND 3 2 4 2.0076508 115.0299172 17 BEND 5 3 7 2.0570411 117.8597755 18 BEND 6 4 8 2.0570411 117.8597755 19 TORSION 1 2 3 5 0.1590733 9.1142308 20 TORSION 1 2 4 6 -0.1590733 -9.1142308 21 TORSION 3 2 1 9 -1.5941912 -91.3404292 22 TORSION 3 2 4 8 0.2388279 13.6838290 23 TORSION 4 2 1 9 1.5941912 91.3404292 24 TORSION 4 2 3 7 -0.2388279 -13.6838290 25 PLA.BEND 1 2 3 7 -0.1644472 -9.4221291 26 PLA.BEND 1 2 4 8 0.1644472 9.4221291 27 PLA.BEND 3 2 4 6 -0.1046149 -5.9939908 28 PLA.BEND 4 2 3 5 0.1046149 5.9939908 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2178268 * 2.2758634 * 2.2758634 * 2 C 1.2178268 * 0.0000000 1.3770571 * 1.3770571 * 3 N 2.2758634 * 1.3770571 * 0.0000000 2.3231826 * 4 N 2.2758634 * 1.3770571 * 2.3231826 * 0.0000000 5 H 2.4808977 * 2.0304963 * 1.0042492 * 3.2208884 6 H 2.4808977 * 2.0304963 * 3.2208884 1.0042492 * 7 H 3.1787065 2.0995463 * 1.0041697 * 2.5498108 * 8 H 3.1787065 2.0995463 * 2.5498108 * 1.0041697 * 9 NI 6.0000000 6.7870976 7.4319076 7.4319076 H H H H 1 O 2.4808977 * 2.4808977 * 3.1787065 3.1787065 2 C 2.0304963 * 2.0304963 * 2.0995463 * 2.0995463 * 3 N 1.0042492 * 3.2208884 1.0041697 * 2.5498108 * 4 N 3.2208884 1.0042492 * 2.5498108 * 1.0041697 * 5 H 0.0000000 4.0313685 1.7202839 * 3.5343415 6 H 4.0313685 0.0000000 3.5343415 1.7202839 * 7 H 1.7202839 * 3.5343415 0.0000000 2.3645055 * 8 H 3.5343415 1.7202839 * 2.3645055 * 0.0000000 9 NI 7.1690189 7.1690189 8.0965642 8.0965642 NI 1 O 6.0000000 2 C 6.7870976 3 N 7.4319076 4 N 7.4319076 5 H 7.1690189 6 H 7.1690189 7 H 8.0965642 8 H 8.0965642 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.02 , TOTAL = 8895.3 SECONDS ( 148.3 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 8654.6 SECONDS ( 144.2 MIN) CPU UTILIZATION: STEP = 49.38%, TOTAL = 102.78% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 32043434 6412 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.64 , TOTAL = 8902.9 SECONDS ( 148.4 MIN) WALL CLOCK TIME: STEP = 8.25 , TOTAL = 8662.9 SECONDS ( 144.4 MIN) CPU UTILIZATION: STEP = 92.56%, TOTAL = 102.77% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.630179667 -1733.630179667 0.001129820 0.000956599 2 1 -1733.630183162 -0.000003494 0.000311158 0.000071902 3 2 -1733.630183196 -0.000000035 0.001523403 0.000038522 4 3 -1733.630183204 -0.000000008 0.003954164 0.000026952 5 4 -1733.630183206 -0.000000002 0.008957064 0.000009211 6 5 -1733.630183206 0.000000000 0.005843658 0.000021733 7 6 -1733.630183206 0.000000000 0.001413545 0.000001779 8 7 -1733.630183206 0.000000000 0.001812978 0.000001503 9 8 -1733.630183206 0.000000000 0.001853257 0.000001241 10 9 -1733.630183206 0.000000000 0.002961175 0.000001469 11 10 -1733.630183206 0.000000000 0.001710078 0.000000454 12 11 -1733.630183206 0.000000000 0.000683398 0.000000485 13 12 -1733.630183206 0.000000000 0.000303808 0.000000508 14 13 -1733.630183206 0.000000000 0.000715236 0.000000367 15 14 -1733.630183206 0.000000000 0.000361166 0.000000258 16 15 -1733.630183206 0.000000000 0.000151193 0.000000211 17 16 -1733.630183206 0.000000000 0.000204101 0.000000228 18 17 -1733.630183206 0.000000000 0.000169417 0.000000219 19 18 -1733.630183206 0.000000000 0.000185371 0.000000185 20 19 -1733.630183206 0.000000000 0.000067942 0.000000225 21 20 -1733.630183206 0.000000000 0.000116432 0.000000222 22 21 -1733.630183206 0.000000000 0.000139426 0.000000154 23 22 -1733.630183206 0.000000000 0.000174360 0.000000169 24 23 -1733.630183206 0.000000000 0.000098151 0.000000136 25 24 -1733.630183206 0.000000000 0.000047706 0.000000134 26 25 -1733.630183206 0.000000000 0.000012828 0.000000129 27 26 -1733.630183206 0.000000000 0.000014530 0.000000124 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 75.0 SECONDS ( 2.8 SEC/ITER) OF THE ABOVE TIME, DFT PART= 48.4 SECONDS ( 1.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 2.0 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6301832063 AFTER 27 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7302701115 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000222618 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 77.02 , TOTAL = 8979.9 SECONDS ( 149.7 MIN) WALL CLOCK TIME: STEP = 81.98 , TOTAL = 8744.9 SECONDS ( 145.7 MIN) CPU UTILIZATION: STEP = 93.94%, TOTAL = 102.69% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.72 , TOTAL = 8982.7 SECONDS ( 149.7 MIN) WALL CLOCK TIME: STEP = 3.29 , TOTAL = 8748.2 SECONDS ( 145.8 MIN) CPU UTILIZATION: STEP = 82.63%, TOTAL = 102.68% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 11.89 , TOTAL = 8994.5 SECONDS ( 149.9 MIN) WALL CLOCK TIME: STEP = 11.66 , TOTAL = 8759.8 SECONDS ( 146.0 MIN) CPU UTILIZATION: STEP = 102.01%, TOTAL = 102.68% NSERCH= 6 ENERGY= -1733.6301832 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0001131 0.0001157 2 C 6.0 0.0000000 -0.0001257 -0.0002093 3 N 7.0 0.0000044 -0.0000024 0.0000322 4 N 7.0 -0.0000044 -0.0000024 0.0000322 5 H 1.0 0.0000003 -0.0000071 -0.0000073 6 H 1.0 -0.0000003 -0.0000071 -0.0000073 7 H 1.0 0.0000037 0.0000270 0.0000055 8 H 1.0 -0.0000037 0.0000270 0.0000055 9 NI 28.0 0.0000000 -0.0000225 0.0000328 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 125.9600000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. 0.4116260 -0.0000163 5 SYM.CRD. 2.3144968 -0.0000402 6 SYM.CRD. -0.0342855 -0.0000464 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. 0.4268612 0.0000355 11 SYM.CRD. -0.9366748 -0.0000359 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. -1.7783547 -0.0000168 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.0397673 -0.0000140 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.0924127 -0.0000089 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.0811318 -0.0000122 21 SYM.CRD. -0.2758068 0.0000231 MAXIMUM GRADIENT = 0.0000464 RMS GRADIENT = 0.0000193 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** Method Proper, Urea, Nickel, Symmetry, RSURFACE COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.3325505121 0.3571542760 C 6.0 0.0000000000 1.3719985663 -0.2773926043 N 7.0 1.1615913248 1.9886691047 -0.6856931730 H 1.0 2.0156842492 1.6141873556 -0.3131274099 H 1.0 1.1822527475 2.9191681561 -1.0626565126 NI 28.0 0.0000000000 -0.1441948088 6.3381837776 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.3325505121 0.3571542760 C 6.0 0.0000000000 1.3719985663 -0.2773926043 N 7.0 -1.1615913248 1.9886691047 -0.6856931730 N 7.0 1.1615913248 1.9886691047 -0.6856931730 H 1.0 -2.0156842492 1.6141873556 -0.3131274099 H 1.0 2.0156842492 1.6141873556 -0.3131274099 H 1.0 -1.1822527475 2.9191681561 -1.0626565126 H 1.0 1.1822527475 2.9191681561 -1.0626565126 NI 28.0 0.0000000000 -0.1441948088 6.3381837776 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 2.1984167 125.9600000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3013589 1.2178268 4 STRETCH 2 3 2.6022606 1.3770571 5 STRETCH 2 4 2.6022606 1.3770571 6 STRETCH 3 5 1.8977559 1.0042492 7 STRETCH 3 7 1.8976055 1.0041697 8 STRETCH 4 6 1.8977559 1.0042492 9 STRETCH 4 8 1.8976055 1.0041697 10 BEND 1 2 3 2.1373372 122.4604012 11 BEND 1 2 4 2.1373372 122.4604012 12 BEND 2 3 5 2.0268593 116.1304816 13 BEND 2 3 7 2.1455478 122.9308358 14 BEND 2 4 6 2.0268593 116.1304816 15 BEND 2 4 8 2.1455478 122.9308358 16 BEND 3 2 4 2.0076508 115.0299172 17 BEND 5 3 7 2.0570411 117.8597755 18 BEND 6 4 8 2.0570411 117.8597755 19 TORSION 1 2 3 5 0.1590733 9.1142308 20 TORSION 1 2 4 6 -0.1590733 -9.1142308 21 TORSION 3 2 1 9 -1.5941912 -91.3404292 22 TORSION 3 2 4 8 0.2388279 13.6838290 23 TORSION 4 2 1 9 1.5941912 91.3404292 24 TORSION 4 2 3 7 -0.2388279 -13.6838290 25 PLA.BEND 1 2 3 7 -0.1644472 -9.4221291 26 PLA.BEND 1 2 4 8 0.1644472 9.4221291 27 PLA.BEND 3 2 4 6 -0.1046149 -5.9939908 28 PLA.BEND 4 2 3 5 0.1046149 5.9939908 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2178268 * 2.2758634 * 2.2758634 * 2 C 1.2178268 * 0.0000000 1.3770571 * 1.3770571 * 3 N 2.2758634 * 1.3770571 * 0.0000000 2.3231826 * 4 N 2.2758634 * 1.3770571 * 2.3231826 * 0.0000000 5 H 2.4808977 * 2.0304963 * 1.0042492 * 3.2208884 6 H 2.4808977 * 2.0304963 * 3.2208884 1.0042492 * 7 H 3.1787065 2.0995463 * 1.0041697 * 2.5498108 * 8 H 3.1787065 2.0995463 * 2.5498108 * 1.0041697 * 9 NI 6.0000000 6.7870976 7.4319076 7.4319076 H H H H 1 O 2.4808977 * 2.4808977 * 3.1787065 3.1787065 2 C 2.0304963 * 2.0304963 * 2.0995463 * 2.0995463 * 3 N 1.0042492 * 3.2208884 1.0041697 * 2.5498108 * 4 N 3.2208884 1.0042492 * 2.5498108 * 1.0041697 * 5 H 0.0000000 4.0313685 1.7202839 * 3.5343415 6 H 4.0313685 0.0000000 3.5343415 1.7202839 * 7 H 1.7202839 * 3.5343415 0.0000000 2.3645055 * 8 H 3.5343415 1.7202839 * 2.3645055 * 0.0000000 9 NI 7.1690189 7.1690189 8.0965642 8.0965642 NI 1 O 6.0000000 2 C 6.7870976 3 N 7.4319076 4 N 7.4319076 5 H 7.1690189 6 H 7.1690189 7 H 8.0965642 8 H 8.0965642 9 NI 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 192.3586224738 ELECTRONIC ENERGY = -1925.9888056801 TOTAL ENERGY = -1733.6301832063 SPIN SZ = 0.000 S-SQUARED = 0.000 ------------------ MOLECULAR ORBITALS ------------------ **** ALPHA SET **** WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! 1 2 3 4 5 -299.7209 -35.6459 -31.0910 -31.0652 -31.0632 A' A' A' A' A'' 1 O 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 1 S 0.000000 0.000001 -0.000001 0.000001 0.000000 3 O 1 S -0.000001 -0.000041 0.000032 -0.000031 0.000000 4 O 1 S 0.000002 0.000088 -0.000069 0.000067 0.000000 5 O 1 S -0.000001 -0.000024 0.000019 -0.000019 0.000000 6 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 1 Y 0.000000 -0.000001 0.000002 -0.000002 0.000000 11 O 1 Z 0.000000 -0.000003 -0.000001 -0.000001 0.000000 12 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000001 13 O 1 Y 0.000000 -0.000002 0.000000 -0.000001 0.000000 14 O 1 Z 0.000000 0.000004 0.000001 0.000001 0.000000 15 O 1 XX -0.000001 -0.000021 0.000016 -0.000016 0.000000 16 O 1 YY -0.000001 -0.000020 0.000016 -0.000016 0.000000 17 O 1 ZZ -0.000001 -0.000020 0.000016 -0.000016 0.000000 18 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 O XXX 0.000000 0.000000 0.000000 0.000000 0.000000 22 O YYY 0.000000 0.000001 -0.000001 0.000001 0.000000 23 O ZZZ 0.000000 0.000001 0.000000 0.000000 0.000000 24 O XXY 0.000000 0.000000 0.000000 0.000000 0.000000 25 O XXZ 0.000000 0.000001 0.000000 0.000000 0.000000 26 O YYX 0.000000 0.000000 0.000000 0.000000 0.000000 27 O YYZ 0.000000 0.000000 0.000000 0.000000 0.000000 28 O ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 29 O ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 2 S 0.000000 -0.000005 0.000008 -0.000007 0.000000 34 C 2 S 0.000000 0.000013 -0.000019 0.000017 0.000000 35 C 2 S 0.000000 0.000000 0.000009 -0.000006 0.000000 36 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 2 Y 0.000000 0.000001 0.000000 0.000000 0.000000 38 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.000001 40 C 2 Y 0.000000 -0.000006 0.000005 -0.000005 0.000000 41 C 2 Z 0.000000 0.000000 0.000002 0.000000 0.000000 42 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.000004 43 C 2 Y 0.000000 -0.000009 0.000009 -0.000008 0.000000 44 C 2 Z 0.000000 0.000008 -0.000012 0.000008 0.000000 45 C 2 XX 0.000000 -0.000002 0.000004 -0.000003 0.000000 46 C 2 YY 0.000000 -0.000003 0.000004 -0.000004 0.000000 47 C 2 ZZ 0.000000 -0.000003 0.000004 -0.000003 0.000000 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 51 C XXX 0.000000 0.000000 0.000000 0.000000 0.000000 52 C YYY 0.000000 0.000002 -0.000001 0.000001 0.000000 53 C ZZZ 0.000000 0.000001 -0.000001 0.000000 0.000000 54 C XXY 0.000000 0.000001 0.000000 0.000000 0.000000 55 C XXZ 0.000000 0.000000 0.000000 0.000000 0.000000 56 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 57 C YYZ 0.000000 0.000000 0.000000 0.000000 0.000000 58 C ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 59 C ZZY 0.000000 0.000001 0.000000 0.000000 0.000000 60 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 62 N 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 63 N 3 S 0.000000 0.000006 -0.000011 0.000009 -0.000004 64 N 3 S 0.000000 -0.000013 0.000024 -0.000019 0.000009 65 N 3 S 0.000000 0.000007 -0.000011 0.000009 -0.000004 66 N 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 67 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 68 N 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 69 N 3 X 0.000000 0.000000 0.000001 0.000000 0.000000 70 N 3 Y 0.000000 0.000000 -0.000001 0.000000 -0.000001 71 N 3 Z 0.000000 0.000002 -0.000003 0.000002 0.000000 72 N 3 X 0.000000 0.000003 -0.000004 0.000003 -0.000001 73 N 3 Y 0.000000 0.000003 -0.000002 0.000002 0.000002 74 N 3 Z 0.000000 -0.000003 0.000004 -0.000003 -0.000001 75 N 3 XX 0.000000 0.000003 -0.000005 0.000004 -0.000002 76 N 3 YY 0.000000 0.000003 -0.000006 0.000005 -0.000002 77 N 3 ZZ 0.000000 0.000003 -0.000005 0.000004 -0.000002 78 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 79 N 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 81 N XXX 0.000000 0.000000 0.000000 0.000000 0.000000 82 N YYY 0.000000 0.000000 0.000000 0.000000 0.000000 83 N ZZZ 0.000000 -0.000001 0.000001 -0.000001 0.000000 84 N XXY 0.000000 0.000000 0.000000 0.000000 0.000000 85 N XXZ 0.000000 0.000000 0.000000 0.000000 0.000000 86 N YYX 0.000000 0.000000 0.000000 0.000000 0.000000 87 N YYZ 0.000000 0.000000 0.000001 0.000000 0.000000 88 N ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 89 N ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 90 N XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 91 N 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 92 N 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 93 N 4 S 0.000000 0.000006 -0.000011 0.000009 0.000004 94 N 4 S 0.000000 -0.000013 0.000024 -0.000019 -0.000009 95 N 4 S 0.000000 0.000007 -0.000011 0.000009 0.000004 96 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 97 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000 98 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 99 N 4 X 0.000000 0.000000 -0.000001 0.000000 0.000000 100 N 4 Y 0.000000 0.000000 -0.000001 0.000000 0.000001 101 N 4 Z 0.000000 0.000002 -0.000003 0.000002 0.000000 102 N 4 X 0.000000 -0.000003 0.000004 -0.000003 -0.000001 103 N 4 Y 0.000000 0.000003 -0.000002 0.000002 -0.000002 104 N 4 Z 0.000000 -0.000003 0.000004 -0.000003 0.000001 105 N 4 XX 0.000000 0.000003 -0.000005 0.000004 0.000002 106 N 4 YY 0.000000 0.000003 -0.000006 0.000005 0.000002 107 N 4 ZZ 0.000000 0.000003 -0.000005 0.000004 0.000002 108 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000 109 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 110 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 111 N XXX 0.000000 0.000000 0.000000 0.000000 0.000000 112 N YYY 0.000000 0.000000 0.000000 0.000000 0.000000 113 N ZZZ 0.000000 -0.000001 0.000001 -0.000001 0.000000 114 N XXY 0.000000 0.000000 0.000000 0.000000 0.000000 115 N XXZ 0.000000 0.000000 0.000000 0.000000 0.000000 116 N YYX 0.000000 0.000000 0.000000 0.000000 0.000000 117 N YYZ 0.000000 0.000000 0.000001 0.000000 0.000000 118 N ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 119 N ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 120 N XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 121 H 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 122 H 5 S 0.000000 0.000001 -0.000001 0.000001 0.000001 123 H 5 S 0.000000 0.000001 -0.000001 0.000001 -0.000001 124 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 125 H 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000 126 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 127 H 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 128 H 6 S 0.000000 0.000001 -0.000001 0.000001 -0.000001 129 H 6 S 0.000000 0.000001 -0.000001 0.000001 0.000001 130 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 131 H 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000 132 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 133 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 134 H 7 S 0.000000 -0.000002 0.000003 -0.000003 0.000000 135 H 7 S 0.000000 0.000000 -0.000001 0.000001 -0.000001 136 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000 137 H 7 Y 0.000000 0.000000 0.000000 0.000000 0.000000 138 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000 139 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 140 H 8 S 0.000000 -0.000002 0.000003 -0.000003 0.000000 141 H 8 S 0.000000 0.000000 -0.000001 0.000001 0.000001 142 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000 143 H 8 Y 0.000000 0.000000 0.000000 0.000000 0.000000 144 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000 145 NI 9 S 0.199248 -0.064201 -0.000001 0.000001 0.000000 146 NI 9 S 0.325594 -0.128947 -0.000002 0.000002 0.000000 147 NI 9 S 0.404093 -0.219486 -0.000003 0.000004 0.000000 148 NI 9 S 0.194056 -0.113039 -0.000001 0.000002 0.000000 149 NI 9 S 0.013089 0.530251 0.000007 -0.000011 0.000000 150 NI 9 S -0.002349 0.585425 0.000006 -0.000009 0.000000 151 NI 9 S 0.001426 0.078054 0.000001 -0.000001 0.000000 152 NI 9 S 0.000298 -0.004312 0.000003 -0.000002 0.000000 153 NI 9 S -0.000107 -0.005741 -0.000011 0.000008 0.000000 154 NI 9 S -0.000366 -0.013948 0.000013 -0.000010 0.000000 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.380068 156 NI 9 Y 0.000000 0.000001 0.290976 0.244316 0.000000 157 NI 9 Z 0.000000 0.000007 -0.244190 0.291126 0.000000 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.431216 159 NI 9 Y 0.000000 0.000001 0.330184 0.277198 0.000000 160 NI 9 Z 0.000000 0.000008 -0.277093 0.330309 0.000000 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.296388 162 NI 9 Y 0.000000 0.000001 0.227338 0.190534 0.000000 163 NI 9 Z 0.000000 0.000008 -0.190784 0.227040 0.000000 164 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.051905 165 NI 9 Y 0.000000 0.000000 0.039772 0.033375 0.000000 166 NI 9 Z 0.000000 0.000001 -0.033377 0.039770 0.000000 167 NI 9 X 0.000000 0.000000 0.000000 0.000000 -0.003483 168 NI 9 Y 0.000000 0.000000 -0.002705 -0.002241 0.000000 169 NI 9 Z 0.000000 0.000000 0.002270 -0.002671 0.000000 170 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.001811 171 NI 9 Y 0.000000 0.000000 0.001396 0.001164 0.000000 172 NI 9 Z 0.000000 0.000000 -0.001172 0.001387 0.000000 173 NI 9 X 0.000000 0.000000 0.000000 0.000000 -0.000774 174 NI 9 Y 0.000000 0.000000 -0.000584 -0.000499 0.000000 175 NI 9 Z 0.000000 0.000000 0.000490 -0.000595 0.000000 176 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000249 177 NI 9 Y 0.000000 0.000000 0.000193 0.000160 0.000000 178 NI 9 Z 0.000000 0.000000 -0.000162 0.000190 0.000000 179 NI 9 XX -0.000491 -0.009559 0.000000 -0.000001 0.000000 180 NI 9 YY -0.000490 -0.009027 0.000001 0.000000 0.000000 181 NI 9 ZZ -0.000490 -0.009169 -0.000002 0.000002 0.000000 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000002 184 NI 9 YZ -0.000001 -0.000462 0.000001 0.000001 0.000000 185 NI 9 XX 0.000115 0.006075 0.000000 0.000000 0.000000 186 NI 9 YY 0.000114 0.005854 0.000000 0.000000 0.000000 187 NI 9 ZZ 0.000114 0.005913 0.000001 -0.000001 0.000000 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 -0.000001 190 NI 9 YZ 0.000001 0.000192 -0.000001 0.000000 0.000000 191 NI 9 XX 0.000108 0.004066 -0.000003 0.000002 0.000000 192 NI 9 YY 0.000108 0.004139 -0.000003 0.000002 0.000000 193 NI 9 ZZ 0.000108 0.004119 -0.000004 0.000003 0.000000 194 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 196 NI 9 YZ 0.000000 -0.000064 0.000000 0.000000 0.000000 6 7 8 9 10 -19.0823 -14.3399 -14.3399 -10.3030 -3.8956 A' A'' A' A' A' 1 O 1 S 0.549031 0.000000 -0.000003 -0.000108 0.000000 2 O 1 S 0.473077 0.000000 0.000029 -0.000105 -0.000002 3 O 1 S 0.048391 0.000000 -0.001298 0.000306 0.000055 4 O 1 S 0.026917 0.000000 0.002586 -0.000234 -0.000119 5 O 1 S 0.001310 0.000000 -0.000360 -0.000664 0.000037 6 O 1 X 0.000000 0.000010 0.000000 0.000000 0.000000 7 O 1 Y 0.001215 0.000000 -0.000071 0.000400 0.000000 8 O 1 Z -0.000741 0.000000 0.000044 -0.000245 0.000000 9 O 1 X 0.000000 0.000009 0.000000 0.000000 0.000000 10 O 1 Y 0.000172 0.000000 0.000087 -0.000404 0.000002 11 O 1 Z -0.000105 0.000000 -0.000073 0.000257 0.000004 12 O 1 X 0.000000 -0.000232 0.000000 0.000000 0.000000 13 O 1 Y 0.000425 0.000000 -0.000094 -0.000245 0.000003 14 O 1 Z -0.000261 0.000000 0.000059 0.000131 -0.000006 15 O 1 XX -0.011009 0.000000 -0.000608 0.000041 0.000027 16 O 1 YY -0.011902 0.000000 -0.000804 0.000577 0.000027 17 O 1 ZZ -0.011360 0.000000 -0.000736 0.000297 0.000027 18 O 1 XY 0.000000 -0.000035 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000022 0.000000 0.000000 0.000000 20 O 1 YZ 0.000610 0.000000 0.000068 -0.000316 0.000000 21 O XXX 0.000000 -0.000019 0.000000 0.000000 0.000000 22 O YYY -0.001567 0.000000 -0.000160 0.000448 -0.000001 23 O ZZZ 0.000825 0.000000 0.000094 -0.000290 -0.000001 24 O XXY -0.000523 0.000000 0.000034 0.000137 0.000000 25 O XXZ 0.000319 0.000000 -0.000018 -0.000086 -0.000001 26 O YYX 0.000000 -0.000037 0.000000 0.000000 0.000000 27 O YYZ 0.000617 0.000000 0.000054 -0.000102 0.000000 28 O ZZX 0.000000 -0.000042 0.000000 0.000000 0.000000 29 O ZZY -0.000720 0.000000 -0.000071 0.000198 0.000000 30 O XYZ 0.000000 -0.000002 0.000000 0.000000 0.000000 31 C 2 S -0.000001 0.000000 -0.000022 0.575767 0.000000 32 C 2 S 0.000034 0.000000 0.000177 0.446895 0.000000 33 C 2 S -0.000053 0.000000 -0.000175 0.040491 0.000006 34 C 2 S -0.000216 0.000000 -0.000499 0.051115 -0.000015 35 C 2 S -0.001020 0.000000 -0.000193 -0.004984 -0.000002 36 C 2 X 0.000000 -0.000162 0.000000 0.000000 0.000000 37 C 2 Y -0.000313 0.000000 0.000063 0.000298 -0.000001 38 C 2 Z 0.000190 0.000000 -0.000049 -0.000274 0.000000 39 C 2 X 0.000000 0.000978 0.000000 0.000000 0.000000 40 C 2 Y 0.000685 0.000000 -0.000142 -0.000022 0.000010 41 C 2 Z -0.000412 0.000000 0.000146 -0.000003 0.000000 42 C 2 X 0.000000 0.000791 0.000000 0.000000 0.000000 43 C 2 Y 0.000239 0.000000 -0.000042 -0.000407 0.000014 44 C 2 Z -0.000134 0.000000 0.000022 0.000305 -0.000015 45 C 2 XX -0.000073 0.000000 0.001727 -0.018103 0.000003 46 C 2 YY 0.001638 0.000000 0.000594 -0.017560 0.000003 47 C 2 ZZ 0.000510 0.000000 0.000196 -0.017407 0.000003 48 C 2 XY 0.000000 -0.001067 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000661 0.000000 0.000000 0.000000 50 C 2 YZ -0.001274 0.000000 -0.000472 0.000210 0.000000 51 C XXX 0.000000 -0.001198 0.000000 0.000000 0.000000 52 C YYY -0.001263 0.000000 -0.000090 -0.000002 -0.000002 53 C ZZZ 0.000203 0.000000 0.000044 0.000107 -0.000001 54 C XXY 0.000240 0.000000 0.001230 -0.000761 -0.000001 55 C XXZ -0.000145 0.000000 -0.000763 0.000522 0.000000 56 C YYX 0.000000 -0.000510 0.000000 0.000000 0.000000 57 C YYZ 0.001142 0.000000 0.000014 -0.000050 0.000000 58 C ZZX 0.000000 -0.000176 0.000000 0.000000 0.000000 59 C ZZY -0.000638 0.000000 -0.000045 -0.000005 -0.000001 60 C XYZ 0.000000 0.000408 0.000000 0.000000 0.000000 61 N 3 S -0.000001 0.394357 0.394354 -0.000065 0.000000 62 N 3 S 0.000003 0.327681 0.327708 -0.000043 0.000000 63 N 3 S -0.000070 0.034083 0.033225 0.001084 -0.000007 64 N 3 S 0.000082 0.023373 0.025220 -0.002498 0.000015 65 N 3 S -0.000070 0.000223 -0.000771 0.000468 -0.000011 66 N 3 X -0.000031 -0.000041 -0.000059 0.000332 0.000000 67 N 3 Y 0.000019 0.000218 0.000258 -0.000177 0.000000 68 N 3 Z -0.000013 0.000239 0.000218 0.000114 0.000000 69 N 3 X -0.000070 0.000505 0.000264 -0.000885 -0.000001 70 N 3 Y 0.000047 -0.000106 -0.000251 0.000475 -0.000001 71 N 3 Z -0.000019 0.000170 0.000212 -0.000248 -0.000003 72 N 3 X 0.000009 0.000294 0.000028 0.000508 -0.000005 73 N 3 Y -0.000139 -0.000321 -0.000084 -0.000250 -0.000005 74 N 3 Z 0.000067 0.000158 0.000027 0.000072 0.000006 75 N 3 XX -0.000124 -0.009635 -0.010056 0.001237 -0.000003 76 N 3 YY -0.000023 -0.009262 -0.009742 0.000706 -0.000003 77 N 3 ZZ -0.000031 -0.009012 -0.009441 0.000614 -0.000003 78 N 3 XY 0.000041 0.000195 0.000303 -0.000473 0.000000 79 N 3 XZ -0.000027 -0.000096 -0.000179 0.000309 0.000000 80 N 3 YZ -0.000010 0.000242 0.000293 -0.000141 0.000000 81 N XXX -0.000038 -0.000516 -0.000434 0.000646 0.000000 82 N YYY -0.000077 -0.000164 -0.000081 -0.000259 0.000000 83 N ZZZ 0.000026 -0.000205 -0.000281 0.000135 0.000001 84 N XXY 0.000067 0.000351 0.000434 -0.000361 0.000000 85 N XXZ -0.000044 -0.000375 -0.000423 0.000229 0.000000 86 N YYX 0.000005 -0.000192 -0.000225 0.000293 0.000000 87 N YYZ 0.000032 -0.000049 -0.000027 0.000084 0.000001 88 N ZZX -0.000023 -0.000159 -0.000142 0.000226 0.000000 89 N ZZY -0.000030 0.000004 0.000043 -0.000108 0.000000 90 N XYZ -0.000024 0.000027 0.000087 -0.000101 0.000000 91 N 4 S -0.000001 -0.394357 0.394354 -0.000065 0.000000 92 N 4 S 0.000003 -0.327681 0.327708 -0.000043 0.000000 93 N 4 S -0.000070 -0.034083 0.033225 0.001084 -0.000007 94 N 4 S 0.000082 -0.023373 0.025220 -0.002498 0.000015 95 N 4 S -0.000070 -0.000223 -0.000771 0.000468 -0.000011 96 N 4 X 0.000031 -0.000041 0.000059 -0.000332 0.000000 97 N 4 Y 0.000019 -0.000218 0.000258 -0.000177 0.000000 98 N 4 Z -0.000013 -0.000239 0.000218 0.000114 0.000000 99 N 4 X 0.000070 0.000505 -0.000264 0.000885 0.000001 100 N 4 Y 0.000047 0.000106 -0.000251 0.000475 -0.000001 101 N 4 Z -0.000019 -0.000170 0.000212 -0.000248 -0.000003 102 N 4 X -0.000009 0.000294 -0.000028 -0.000508 0.000005 103 N 4 Y -0.000139 0.000321 -0.000084 -0.000250 -0.000005 104 N 4 Z 0.000067 -0.000158 0.000027 0.000072 0.000006 105 N 4 XX -0.000124 0.009635 -0.010056 0.001237 -0.000003 106 N 4 YY -0.000023 0.009262 -0.009742 0.000706 -0.000003 107 N 4 ZZ -0.000031 0.009012 -0.009441 0.000614 -0.000003 108 N 4 XY -0.000041 0.000195 -0.000303 0.000473 0.000000 109 N 4 XZ 0.000027 -0.000096 0.000179 -0.000309 0.000000 110 N 4 YZ -0.000010 -0.000242 0.000293 -0.000141 0.000000 111 N XXX 0.000038 -0.000516 0.000434 -0.000646 0.000000 112 N YYY -0.000077 0.000164 -0.000081 -0.000259 0.000000 113 N ZZZ 0.000026 0.000205 -0.000281 0.000135 0.000001 114 N XXY 0.000067 -0.000351 0.000434 -0.000361 0.000000 115 N XXZ -0.000044 0.000375 -0.000423 0.000229 0.000000 116 N YYX -0.000005 -0.000192 0.000225 -0.000293 0.000000 117 N YYZ 0.000032 0.000049 -0.000027 0.000084 0.000001 118 N ZZX 0.000023 -0.000159 0.000142 -0.000226 0.000000 119 N ZZY -0.000030 -0.000004 0.000043 -0.000108 0.000000 120 N XYZ 0.000024 0.000027 -0.000087 0.000101 0.000000 121 H 5 S 0.000032 0.000331 0.000315 0.000046 0.000000 122 H 5 S -0.000044 0.000178 0.000128 -0.000154 -0.000001 123 H 5 S 0.000050 0.000195 0.000001 0.000371 -0.000001 124 H 5 X 0.000016 0.000399 0.000353 -0.000020 0.000000 125 H 5 Y -0.000004 0.000187 0.000198 -0.000023 0.000000 126 H 5 Z -0.000002 -0.000170 -0.000162 0.000026 0.000000 127 H 6 S 0.000032 -0.000331 0.000315 0.000046 0.000000 128 H 6 S -0.000044 -0.000178 0.000128 -0.000154 -0.000001 129 H 6 S 0.000050 -0.000195 0.000001 0.000371 -0.000001 130 H 6 X -0.000016 0.000399 -0.000353 0.000020 0.000000 131 H 6 Y -0.000004 -0.000187 0.000198 -0.000023 0.000000 132 H 6 Z -0.000002 0.000170 -0.000162 0.000026 0.000000 133 H 7 S 0.000025 0.000311 0.000325 0.000046 0.000000 134 H 7 S 0.000026 0.000154 0.000297 -0.000098 0.000004 135 H 7 S 0.000036 0.000229 0.000039 0.000331 0.000000 136 H 7 X -0.000018 -0.000030 0.000032 0.000027 0.000000 137 H 7 Y -0.000015 -0.000402 -0.000427 -0.000005 0.000000 138 H 7 Z 0.000003 0.000175 0.000183 0.000014 0.000000 139 H 8 S 0.000025 -0.000311 0.000325 0.000046 0.000000 140 H 8 S 0.000026 -0.000154 0.000297 -0.000098 0.000004 141 H 8 S 0.000036 -0.000229 0.000039 0.000331 0.000000 142 H 8 X 0.000018 -0.000030 -0.000032 -0.000027 0.000000 143 H 8 Y -0.000015 0.000402 -0.000427 -0.000005 0.000000 144 H 8 Z 0.000003 -0.000175 0.000183 0.000014 0.000000 145 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.024450 146 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.050878 147 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.087927 148 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.055461 149 NI 9 S -0.000003 0.000000 0.000000 0.000001 -0.330136 150 NI 9 S 0.000000 0.000000 0.000000 0.000000 -0.467723 151 NI 9 S 0.000010 0.000000 -0.000001 -0.000003 0.646653 152 NI 9 S 0.000102 0.000000 -0.000014 -0.000061 0.528248 153 NI 9 S -0.000387 0.000000 0.000057 0.000259 0.049640 154 NI 9 S 0.000474 0.000000 -0.000070 -0.000308 0.031326 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 156 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000005 157 NI 9 Z 0.000000 0.000000 0.000000 0.000000 -0.000010 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 159 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000006 160 NI 9 Z 0.000000 0.000000 0.000000 0.000000 -0.000013 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 162 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000003 163 NI 9 Z 0.000001 0.000000 0.000000 0.000000 -0.000009 164 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 165 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000011 166 NI 9 Z -0.000002 0.000000 0.000000 0.000001 0.000036 167 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 168 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000016 169 NI 9 Z 0.000004 0.000000 -0.000001 -0.000002 0.000030 170 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 171 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000012 172 NI 9 Z -0.000006 0.000000 0.000001 0.000004 -0.000003 173 NI 9 X 0.000000 0.000001 0.000000 0.000000 0.000000 174 NI 9 Y -0.000001 0.000000 0.000000 0.000000 0.000004 175 NI 9 Z 0.000009 0.000000 -0.000001 -0.000006 0.000014 176 NI 9 X 0.000000 -0.000001 0.000000 0.000000 0.000000 177 NI 9 Y 0.000001 0.000000 0.000000 0.000000 -0.000001 178 NI 9 Z -0.000007 0.000000 0.000001 0.000005 -0.000002 179 NI 9 XX -0.000013 0.000000 0.000002 0.000004 0.020137 180 NI 9 YY -0.000013 0.000000 0.000002 0.000004 0.025374 181 NI 9 ZZ -0.000013 0.000000 0.000002 0.000004 0.024172 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 184 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 -0.003873 185 NI 9 XX 0.000024 0.000000 -0.000004 -0.000019 -0.012063 186 NI 9 YY 0.000024 0.000000 -0.000004 -0.000019 -0.012093 187 NI 9 ZZ 0.000024 0.000000 -0.000004 -0.000018 -0.011986 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 190 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 0.000403 191 NI 9 XX -0.000121 0.000000 0.000018 0.000078 -0.009490 192 NI 9 YY -0.000121 0.000000 0.000018 0.000078 -0.009405 193 NI 9 ZZ -0.000120 0.000000 0.000018 0.000077 -0.009454 194 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 196 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 -0.000156 11 12 13 14 15 -2.5064 -2.4795 -2.4751 -1.0461 -0.9234 A' A' A'' A' A' 1 O 1 S 0.000000 0.000000 0.000000 -0.092383 -0.065592 2 O 1 S -0.000002 0.000003 0.000000 -0.154191 -0.109597 3 O 1 S 0.000090 -0.000090 0.000000 0.031055 0.010723 4 O 1 S -0.000197 0.000195 0.000000 0.447908 0.351889 5 O 1 S 0.000065 -0.000066 0.000000 0.200274 0.141368 6 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 Y -0.000001 0.000001 0.000000 0.101024 0.052281 8 O 1 Z 0.000000 0.000000 0.000000 -0.061619 -0.031825 9 O 1 X 0.000000 0.000000 -0.000001 0.000000 0.000000 10 O 1 Y 0.000007 -0.000006 0.000000 0.046191 0.021600 11 O 1 Z -0.000005 0.000000 0.000000 -0.028007 -0.013319 12 O 1 X 0.000000 0.000000 0.000004 0.000000 0.000000 13 O 1 Y -0.000002 -0.000001 0.000000 0.007277 -0.004378 14 O 1 Z 0.000006 0.000002 0.000000 -0.004595 0.003161 15 O 1 XX 0.000045 -0.000045 0.000000 -0.022166 -0.020908 16 O 1 YY 0.000045 -0.000045 0.000000 -0.008082 -0.012877 17 O 1 ZZ 0.000045 -0.000045 0.000000 -0.016506 -0.017045 18 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 YZ 0.000000 0.000000 0.000000 -0.009516 -0.004681 21 O XXX 0.000000 0.000000 0.000000 0.000000 0.000000 22 O YYY -0.000001 0.000001 0.000000 0.003674 0.003130 23 O ZZZ 0.000001 0.000000 0.000000 -0.000244 -0.000874 24 O XXY -0.000001 0.000001 0.000000 -0.000598 -0.000058 25 O XXZ 0.000000 0.000000 0.000000 0.000356 0.000060 26 O YYX 0.000000 0.000000 0.000000 0.000000 0.000000 27 O YYZ 0.000000 0.000000 0.000000 -0.003946 -0.002226 28 O ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 29 O ZZY -0.000001 0.000001 0.000000 0.001929 0.001529 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000000 0.000000 0.000000 -0.082845 0.019014 32 C 2 S 0.000000 0.000000 0.000000 -0.126178 0.029169 33 C 2 S 0.000032 -0.000027 0.000000 0.068206 -0.009381 34 C 2 S -0.000080 0.000067 0.000000 0.269385 -0.079229 35 C 2 S 0.000050 -0.000033 0.000000 0.044717 0.005192 36 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 2 Y -0.000001 0.000001 0.000000 -0.085926 -0.168241 38 C 2 Z -0.000001 0.000000 0.000000 0.051697 0.102724 39 C 2 X 0.000000 0.000000 -0.000004 0.000000 0.000000 40 C 2 Y 0.000016 -0.000018 0.000000 -0.026089 -0.070573 41 C 2 Z 0.000007 -0.000001 0.000000 0.016928 0.043054 42 C 2 X 0.000000 0.000000 -0.000020 0.000000 0.000000 43 C 2 Y 0.000040 -0.000038 0.000000 -0.010390 -0.004672 44 C 2 Z -0.000053 0.000038 0.000000 0.006656 0.003006 45 C 2 XX 0.000015 -0.000013 0.000000 0.007640 -0.017821 46 C 2 YY 0.000016 -0.000014 0.000000 0.023324 0.011865 47 C 2 ZZ 0.000015 -0.000013 0.000000 0.002678 0.006602 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 2 YZ 0.000000 0.000000 0.000000 -0.023202 -0.005897 51 C XXX 0.000000 0.000000 0.000001 0.000000 0.000000 52 C YYY -0.000002 0.000002 0.000000 -0.002176 0.002319 53 C ZZZ -0.000003 0.000002 0.000000 -0.001743 -0.004415 54 C XXY -0.000001 0.000001 0.000000 0.007219 0.000555 55 C XXZ -0.000001 0.000000 0.000000 -0.004650 -0.000161 56 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 57 C YYZ -0.000002 0.000001 0.000000 0.004657 0.003469 58 C ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 59 C ZZY -0.000001 0.000001 0.000000 -0.001321 0.000732 60 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 3 S 0.000000 0.000000 0.000000 -0.035629 0.070103 62 N 3 S 0.000001 -0.000001 0.000000 -0.057533 0.113678 63 N 3 S -0.000039 0.000031 -0.000014 0.016683 -0.032840 64 N 3 S 0.000089 -0.000071 0.000032 0.148475 -0.303491 65 N 3 S -0.000048 0.000040 -0.000016 0.077925 -0.155100 66 N 3 X 0.000000 0.000000 0.000000 0.026511 -0.028820 67 N 3 Y 0.000000 0.000000 0.000000 -0.017296 -0.012397 68 N 3 Z 0.000001 -0.000001 0.000000 0.016445 -0.007719 69 N 3 X 0.000003 -0.000001 0.000000 0.016721 -0.012327 70 N 3 Y -0.000003 0.000002 -0.000002 -0.007983 -0.009359 71 N 3 Z -0.000010 0.000006 0.000001 0.008839 -0.003843 72 N 3 X -0.000020 0.000016 -0.000002 0.007834 -0.003532 73 N 3 Y -0.000008 0.000009 0.000009 0.000849 -0.003176 74 N 3 Z 0.000019 -0.000013 -0.000005 0.000250 -0.000568 75 N 3 XX -0.000019 0.000015 -0.000007 0.000777 -0.005288 76 N 3 YY -0.000020 0.000016 -0.000007 -0.000397 0.001996 77 N 3 ZZ -0.000020 0.000016 -0.000007 -0.004264 0.008722 78 N 3 XY 0.000000 0.000000 0.000000 -0.002086 0.000368 79 N 3 XZ 0.000000 0.000000 0.000000 0.001192 0.000223 80 N 3 YZ 0.000000 0.000000 0.000000 -0.003988 0.005056 81 N XXX -0.000001 0.000000 0.000000 -0.001160 -0.003067 82 N YYY 0.000000 0.000001 0.000001 0.000817 -0.002211 83 N ZZZ 0.000003 -0.000002 0.000000 -0.000399 -0.000433 84 N XXY 0.000000 0.000000 0.000000 -0.000979 0.002316 85 N XXZ 0.000001 -0.000001 0.000000 0.000810 -0.002201 86 N YYX 0.000000 0.000000 0.000000 0.000318 0.000392 87 N YYZ 0.000002 -0.000001 0.000000 0.000231 0.001614 88 N ZZX 0.000000 0.000000 0.000000 -0.000646 0.000485 89 N ZZY 0.000000 0.000000 0.000000 -0.000210 -0.000002 90 N XYZ 0.000000 0.000000 0.000000 -0.000765 -0.000328 91 N 4 S 0.000000 0.000000 0.000000 -0.035629 0.070103 92 N 4 S 0.000001 -0.000001 0.000000 -0.057533 0.113678 93 N 4 S -0.000039 0.000031 0.000014 0.016683 -0.032840 94 N 4 S 0.000089 -0.000071 -0.000032 0.148475 -0.303491 95 N 4 S -0.000048 0.000040 0.000016 0.077925 -0.155100 96 N 4 X 0.000000 0.000000 0.000000 -0.026511 0.028820 97 N 4 Y 0.000000 0.000000 0.000000 -0.017296 -0.012397 98 N 4 Z 0.000001 -0.000001 0.000000 0.016445 -0.007719 99 N 4 X -0.000003 0.000001 0.000000 -0.016721 0.012327 100 N 4 Y -0.000003 0.000002 0.000002 -0.007983 -0.009359 101 N 4 Z -0.000010 0.000006 -0.000001 0.008839 -0.003843 102 N 4 X 0.000020 -0.000016 -0.000002 -0.007834 0.003532 103 N 4 Y -0.000008 0.000009 -0.000009 0.000849 -0.003176 104 N 4 Z 0.000019 -0.000013 0.000005 0.000250 -0.000568 105 N 4 XX -0.000019 0.000015 0.000007 0.000777 -0.005288 106 N 4 YY -0.000020 0.000016 0.000007 -0.000397 0.001996 107 N 4 ZZ -0.000020 0.000016 0.000007 -0.004264 0.008722 108 N 4 XY 0.000000 0.000000 0.000000 0.002086 -0.000368 109 N 4 XZ 0.000000 0.000000 0.000000 -0.001192 -0.000223 110 N 4 YZ 0.000000 0.000000 0.000000 -0.003988 0.005056 111 N XXX 0.000001 0.000000 0.000000 0.001160 0.003067 112 N YYY 0.000000 0.000001 -0.000001 0.000817 -0.002211 113 N ZZZ 0.000003 -0.000002 0.000000 -0.000399 -0.000433 114 N XXY 0.000000 0.000000 0.000000 -0.000979 0.002316 115 N XXZ 0.000001 -0.000001 0.000000 0.000810 -0.002201 116 N YYX 0.000000 0.000000 0.000000 -0.000318 -0.000392 117 N YYZ 0.000002 -0.000001 0.000000 0.000231 0.001614 118 N ZZX 0.000000 0.000000 0.000000 0.000646 -0.000485 119 N ZZY 0.000000 0.000000 0.000000 -0.000210 -0.000002 120 N XYZ 0.000000 0.000000 0.000000 0.000765 0.000328 121 H 5 S 0.000000 0.000000 0.000000 0.020124 -0.042197 122 H 5 S -0.000002 0.000003 0.000003 0.016563 -0.035574 123 H 5 S -0.000006 0.000004 -0.000003 0.002191 -0.001671 124 H 5 X 0.000000 0.000000 0.000000 0.003475 -0.005075 125 H 5 Y 0.000000 0.000000 0.000000 0.000394 -0.002582 126 H 5 Z 0.000000 0.000000 0.000000 -0.000716 0.002309 127 H 6 S 0.000000 0.000000 0.000000 0.020124 -0.042197 128 H 6 S -0.000002 0.000003 -0.000003 0.016563 -0.035574 129 H 6 S -0.000006 0.000004 0.000003 0.002191 -0.001671 130 H 6 X 0.000000 0.000000 0.000000 -0.003475 0.005075 131 H 6 Y 0.000000 0.000000 0.000000 0.000394 -0.002582 132 H 6 Z 0.000000 0.000000 0.000000 -0.000716 0.002309 133 H 7 S -0.000001 0.000001 0.000000 0.017322 -0.053510 134 H 7 S 0.000012 -0.000011 0.000000 0.011656 -0.043702 135 H 7 S -0.000004 0.000003 -0.000007 0.000794 -0.004136 136 H 7 X 0.000000 0.000000 0.000000 0.000434 -0.001777 137 H 7 Y -0.000001 0.000001 0.000000 -0.002337 0.006210 138 H 7 Z 0.000000 0.000000 0.000000 0.001022 -0.002828 139 H 8 S -0.000001 0.000001 0.000000 0.017322 -0.053510 140 H 8 S 0.000012 -0.000011 0.000000 0.011656 -0.043702 141 H 8 S -0.000004 0.000003 0.000007 0.000794 -0.004136 142 H 8 X 0.000000 0.000000 0.000000 -0.000434 0.001777 143 H 8 Y -0.000001 0.000001 0.000000 -0.002337 0.006210 144 H 8 Z 0.000000 0.000000 0.000000 0.001022 -0.002828 145 NI 9 S 0.000000 -0.000002 0.000000 0.000000 0.000000 146 NI 9 S 0.000000 -0.000003 0.000000 0.000000 0.000000 147 NI 9 S 0.000000 -0.000005 0.000000 0.000000 0.000000 148 NI 9 S 0.000000 -0.000003 0.000000 0.000000 0.000000 149 NI 9 S -0.000001 0.000024 0.000000 0.000001 0.000003 150 NI 9 S 0.000004 0.000026 0.000000 0.000000 0.000000 151 NI 9 S -0.000017 -0.000029 0.000000 -0.000006 -0.000012 152 NI 9 S 0.000038 -0.000100 0.000000 0.000545 0.000616 153 NI 9 S -0.000009 0.000034 0.000000 -0.002568 -0.002947 154 NI 9 S -0.000002 0.000029 0.000000 0.002966 0.003367 155 NI 9 X 0.000000 0.000000 -0.150688 0.000000 0.000000 156 NI 9 Y -0.115866 -0.096687 0.000000 0.000000 0.000000 157 NI 9 Z 0.096934 -0.115575 0.000000 0.000000 0.000000 158 NI 9 X 0.000000 0.000000 -0.196619 0.000000 0.000000 159 NI 9 Y -0.151068 -0.126157 0.000000 0.000000 0.000000 160 NI 9 Z 0.126383 -0.150803 0.000000 0.000000 -0.000001 161 NI 9 X 0.000000 0.000000 -0.064325 0.000000 0.000000 162 NI 9 Y -0.050134 -0.041289 0.000000 0.000000 0.000000 163 NI 9 Z 0.041944 -0.049357 0.000000 0.000001 0.000001 164 NI 9 X 0.000000 0.000000 0.362375 0.000000 0.000000 165 NI 9 Y 0.279820 0.232462 0.000000 0.000000 0.000000 166 NI 9 Z -0.234104 0.277882 0.000000 -0.000003 -0.000004 167 NI 9 X 0.000000 0.000000 0.543829 0.000000 0.000000 168 NI 9 Y 0.418583 0.349098 0.000000 0.000000 -0.000001 169 NI 9 Z -0.350188 0.417297 0.000000 0.000009 0.000010 170 NI 9 X 0.000000 0.000000 0.237349 0.000000 0.000000 171 NI 9 Y 0.178376 0.152273 0.000000 -0.000001 0.000001 172 NI 9 Z -0.149213 0.182000 0.000000 -0.000020 -0.000024 173 NI 9 X 0.000000 0.000000 0.012166 0.000000 0.000000 174 NI 9 Y 0.009769 0.007650 0.000000 0.000001 -0.000002 175 NI 9 Z -0.008165 0.009137 0.000000 0.000037 0.000045 176 NI 9 X 0.000000 0.000000 0.001658 0.000000 0.000000 177 NI 9 Y 0.001548 0.001049 0.000000 -0.000001 0.000003 178 NI 9 Z -0.001295 0.001254 0.000000 -0.000037 -0.000046 179 NI 9 XX -0.000004 0.000005 0.000000 0.000005 0.000014 180 NI 9 YY 0.000010 -0.000004 0.000000 0.000005 0.000014 181 NI 9 ZZ -0.000021 0.000018 0.000000 0.000005 0.000014 182 NI 9 XY 0.000000 0.000000 0.000006 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000018 0.000000 0.000000 184 NI 9 YZ 0.000005 0.000034 0.000000 0.000000 0.000000 185 NI 9 XX -0.000001 -0.000007 0.000000 0.000207 0.000244 186 NI 9 YY 0.000015 0.000000 0.000000 0.000207 0.000244 187 NI 9 ZZ 0.000001 -0.000011 0.000000 0.000206 0.000242 188 NI 9 XY 0.000000 0.000000 0.000011 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 -0.000004 0.000000 0.000000 190 NI 9 YZ -0.000011 0.000011 0.000000 0.000000 0.000000 191 NI 9 XX 0.000002 -0.000008 0.000000 -0.000746 -0.000845 192 NI 9 YY 0.000012 -0.000005 0.000000 -0.000746 -0.000845 193 NI 9 ZZ -0.000023 0.000008 0.000000 -0.000743 -0.000838 194 NI 9 XY 0.000000 0.000000 0.000003 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000009 0.000000 0.000000 196 NI 9 YZ 0.000010 0.000009 0.000000 0.000000 0.000000 16 17 18 19 20 -0.8858 -0.6242 -0.5612 -0.5488 -0.4808 A'' A' A'' A' A'' 1 O 1 S 0.000000 0.029110 0.000000 -0.030398 0.000000 2 O 1 S 0.000000 0.049193 0.000000 -0.051800 0.000000 3 O 1 S 0.000000 -0.006371 0.000000 0.007966 0.000000 4 O 1 S 0.000000 -0.161527 0.000000 0.165160 0.000000 5 O 1 S 0.000000 -0.092927 0.000000 0.149431 0.000000 6 O 1 X -0.024583 0.000000 0.102148 0.000000 -0.055630 7 O 1 Y 0.000000 0.028374 0.000000 -0.055878 0.000000 8 O 1 Z 0.000000 -0.022331 0.000000 0.037388 0.000000 9 O 1 X -0.011661 0.000000 0.065252 0.000000 -0.035002 10 O 1 Y 0.000000 0.018429 0.000000 -0.023518 0.000000 11 O 1 Z 0.000000 -0.014314 0.000000 0.017980 0.000000 12 O 1 X -0.002747 0.000000 0.022565 0.000000 -0.012483 13 O 1 Y 0.000000 0.013987 0.000000 -0.012401 0.000000 14 O 1 Z 0.000000 -0.012125 0.000000 0.006129 0.000000 15 O 1 XX 0.000000 0.006426 0.000000 -0.007059 0.000000 16 O 1 YY 0.000000 0.006952 0.000000 -0.009573 0.000000 17 O 1 ZZ 0.000000 0.007091 0.000000 -0.006782 0.000000 18 O 1 XY -0.003593 0.000000 0.009277 0.000000 -0.004396 19 O 1 XZ 0.002171 0.000000 -0.005740 0.000000 0.002766 20 O 1 YZ 0.000000 -0.001027 0.000000 0.003635 0.000000 21 O XXX -0.000236 0.000000 -0.000426 0.000000 0.000630 22 O YYY 0.000000 -0.001895 0.000000 -0.001955 0.000000 23 O ZZZ 0.000000 0.001014 0.000000 0.000547 0.000000 24 O XXY 0.000000 -0.000628 0.000000 -0.000651 0.000000 25 O XXZ 0.000000 0.000367 0.000000 0.000226 0.000000 26 O YYX -0.001421 0.000000 0.002469 0.000000 -0.001127 27 O YYZ 0.000000 0.000455 0.000000 0.000899 0.000000 28 O ZZX -0.000570 0.000000 0.000935 0.000000 -0.000453 29 O ZZY 0.000000 -0.000731 0.000000 -0.000985 0.000000 30 O XYZ 0.000932 0.000000 -0.001819 0.000000 0.000786 31 C 2 S 0.000000 -0.071433 0.000000 0.019183 0.000000 32 C 2 S 0.000000 -0.112146 0.000000 0.030117 0.000000 33 C 2 S 0.000000 0.048791 0.000000 -0.002431 0.000000 34 C 2 S 0.000000 0.304057 0.000000 -0.113359 0.000000 35 C 2 S 0.000000 0.076815 0.000000 -0.056254 0.000000 36 C 2 X -0.154782 0.000000 0.256323 0.000000 -0.206844 37 C 2 Y 0.000000 0.125602 0.000000 0.031696 0.000000 38 C 2 Z 0.000000 -0.093108 0.000000 -0.011109 0.000000 39 C 2 X -0.063395 0.000000 0.140287 0.000000 -0.084892 40 C 2 Y 0.000000 0.067439 0.000000 0.037821 0.000000 41 C 2 Z 0.000000 -0.043939 0.000000 -0.017452 0.000000 42 C 2 X -0.002322 0.000000 0.011114 0.000000 -0.018232 43 C 2 Y 0.000000 0.021165 0.000000 -0.033240 0.000000 44 C 2 Z 0.000000 -0.008676 0.000000 0.020860 0.000000 45 C 2 XX 0.000000 0.012525 0.000000 -0.019346 0.000000 46 C 2 YY 0.000000 0.003439 0.000000 0.018994 0.000000 47 C 2 ZZ 0.000000 -0.001267 0.000000 0.010176 0.000000 48 C 2 XY -0.013901 0.000000 0.002342 0.000000 -0.019952 49 C 2 XZ 0.008693 0.000000 -0.002836 0.000000 0.013568 50 C 2 YZ 0.000000 -0.006446 0.000000 -0.008357 0.000000 51 C XXX -0.001299 0.000000 0.000442 0.000000 0.004797 52 C YYY 0.000000 -0.005783 0.000000 -0.000562 0.000000 53 C ZZZ 0.000000 0.003567 0.000000 0.002079 0.000000 54 C XXY 0.000000 0.004492 0.000000 -0.003212 0.000000 55 C XXZ 0.000000 -0.003390 0.000000 0.001816 0.000000 56 C YYX -0.000490 0.000000 -0.003152 0.000000 -0.007311 57 C YYZ 0.000000 0.000323 0.000000 -0.002077 0.000000 58 C ZZX 0.001682 0.000000 -0.004527 0.000000 -0.001095 59 C ZZY 0.000000 -0.002183 0.000000 -0.000720 0.000000 60 C XYZ 0.002384 0.000000 -0.002262 0.000000 0.007045 61 N 3 S -0.085348 0.023075 -0.005829 0.004075 -0.007023 62 N 3 S -0.138423 0.038096 -0.009369 0.006160 -0.011855 63 N 3 S 0.031381 -0.014394 -0.010928 0.018280 0.006509 64 N 3 S 0.393481 -0.099370 0.056094 -0.066587 0.028834 65 N 3 S 0.189361 -0.086797 0.039105 -0.004112 0.030478 66 N 3 X -0.006141 0.223778 -0.079509 0.107376 0.272921 67 N 3 Y -0.001523 -0.080902 0.224979 0.210432 0.075459 68 N 3 Z 0.021003 0.022045 -0.115802 -0.117879 -0.056976 69 N 3 X -0.006770 0.132739 -0.036477 0.063678 0.168402 70 N 3 Y 0.004605 -0.045075 0.125486 0.127606 0.045154 71 N 3 Z 0.009639 0.010348 -0.063364 -0.072507 -0.032952 72 N 3 X -0.004799 0.050655 -0.029386 0.052657 0.097504 73 N 3 Y 0.004992 -0.024253 0.060582 0.061391 0.014932 74 N 3 Z 0.000233 0.005865 -0.029514 -0.034501 -0.016591 75 N 3 XX -0.003587 0.005133 -0.013469 0.004284 -0.007124 76 N 3 YY -0.003652 -0.006782 0.000158 0.018494 0.008539 77 N 3 ZZ -0.012820 -0.000788 -0.009686 0.007993 0.001185 78 N 3 XY -0.001135 -0.006288 0.004391 -0.001781 -0.008693 79 N 3 XZ -0.000760 0.007448 -0.003650 0.004172 0.010274 80 N 3 YZ -0.008114 0.004129 -0.000555 -0.001083 -0.002354 81 N XXX -0.000364 0.004545 -0.002660 0.003388 0.001053 82 N YYY 0.001646 -0.000909 0.003898 0.001105 0.000786 83 N ZZZ 0.000678 -0.000453 0.000631 0.002054 0.000372 84 N XXY -0.003196 -0.000403 0.002842 0.001629 -0.000069 85 N XXZ 0.002884 -0.000852 -0.001340 -0.001158 -0.001003 86 N YYX 0.001009 0.000069 -0.002179 0.000912 0.002167 87 N YYZ -0.000745 0.001127 -0.004583 -0.003278 -0.000988 88 N ZZX 0.000688 -0.002222 -0.000386 -0.000108 -0.001047 89 N ZZY -0.000597 0.000500 0.001102 0.000113 0.000304 90 N XYZ 0.000044 -0.001716 0.001317 -0.001723 -0.003103 91 N 4 S 0.085348 0.023075 0.005829 0.004075 0.007023 92 N 4 S 0.138423 0.038096 0.009369 0.006160 0.011855 93 N 4 S -0.031381 -0.014394 0.010928 0.018280 -0.006509 94 N 4 S -0.393481 -0.099370 -0.056094 -0.066587 -0.028834 95 N 4 S -0.189361 -0.086797 -0.039105 -0.004112 -0.030478 96 N 4 X -0.006141 -0.223778 -0.079509 -0.107376 0.272921 97 N 4 Y 0.001523 -0.080902 -0.224979 0.210432 -0.075459 98 N 4 Z -0.021003 0.022045 0.115802 -0.117879 0.056976 99 N 4 X -0.006770 -0.132739 -0.036477 -0.063678 0.168402 100 N 4 Y -0.004605 -0.045075 -0.125486 0.127606 -0.045154 101 N 4 Z -0.009639 0.010348 0.063364 -0.072507 0.032952 102 N 4 X -0.004799 -0.050655 -0.029386 -0.052657 0.097504 103 N 4 Y -0.004992 -0.024253 -0.060582 0.061391 -0.014932 104 N 4 Z -0.000233 0.005865 0.029514 -0.034501 0.016591 105 N 4 XX 0.003587 0.005133 0.013469 0.004284 0.007124 106 N 4 YY 0.003652 -0.006782 -0.000158 0.018494 -0.008539 107 N 4 ZZ 0.012820 -0.000788 0.009686 0.007993 -0.001185 108 N 4 XY -0.001135 0.006288 0.004391 0.001781 -0.008693 109 N 4 XZ -0.000760 -0.007448 -0.003650 -0.004172 0.010274 110 N 4 YZ 0.008114 0.004129 0.000555 -0.001083 0.002354 111 N XXX -0.000364 -0.004545 -0.002660 -0.003388 0.001053 112 N YYY -0.001646 -0.000909 -0.003898 0.001105 -0.000786 113 N ZZZ -0.000678 -0.000453 -0.000631 0.002054 -0.000372 114 N XXY 0.003196 -0.000403 -0.002842 0.001629 0.000069 115 N XXZ -0.002884 -0.000852 0.001340 -0.001158 0.001003 116 N YYX 0.001009 -0.000069 -0.002179 -0.000912 0.002167 117 N YYZ 0.000745 0.001127 0.004583 -0.003278 0.000988 118 N ZZX 0.000688 0.002222 -0.000386 0.000108 -0.001047 119 N ZZY 0.000597 0.000500 -0.001102 0.000113 -0.000304 120 N XYZ 0.000044 0.001716 0.001317 0.001723 -0.003103 121 H 5 S 0.067060 -0.084584 -0.018802 -0.097290 -0.130528 122 H 5 S 0.055857 -0.087431 -0.026064 -0.104410 -0.163751 123 H 5 S 0.005264 -0.021957 -0.008485 -0.016523 -0.047563 124 H 5 X 0.007774 -0.004567 -0.005914 -0.008856 -0.007751 125 H 5 Y 0.003021 -0.006578 0.005394 0.000063 -0.006126 126 H 5 Z -0.002747 0.004661 -0.002446 0.001342 0.005406 127 H 6 S -0.067060 -0.084584 0.018802 -0.097290 0.130528 128 H 6 S -0.055857 -0.087431 0.026064 -0.104410 0.163751 129 H 6 S -0.005264 -0.021957 0.008485 -0.016523 0.047563 130 H 6 X 0.007774 0.004567 -0.005914 0.008856 -0.007751 131 H 6 Y -0.003021 -0.006578 -0.005394 0.000063 0.006126 132 H 6 Z 0.002747 0.004661 0.002446 0.001342 -0.005406 133 H 7 S 0.061370 -0.061224 0.116507 0.106530 0.050204 134 H 7 S 0.050976 -0.066155 0.135715 0.129815 0.068719 135 H 7 S 0.002452 -0.017470 0.031438 0.042540 0.025167 136 H 7 X -0.000090 0.005589 -0.001702 0.005151 0.006905 137 H 7 Y -0.007060 0.005669 -0.010023 -0.008839 -0.004303 138 H 7 Z 0.003231 -0.002614 0.004044 0.003395 0.001065 139 H 8 S -0.061370 -0.061224 -0.116507 0.106530 -0.050204 140 H 8 S -0.050976 -0.066155 -0.135715 0.129815 -0.068719 141 H 8 S -0.002452 -0.017470 -0.031438 0.042540 -0.025167 142 H 8 X -0.000090 -0.005589 -0.001702 -0.005151 0.006905 143 H 8 Y 0.007060 0.005669 0.010023 -0.008839 0.004303 144 H 8 Z -0.003231 -0.002614 -0.004044 0.003395 -0.001065 145 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 146 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 147 NI 9 S 0.000000 -0.000001 0.000000 0.000001 0.000000 148 NI 9 S 0.000000 -0.000001 0.000000 0.000001 0.000000 149 NI 9 S 0.000000 -0.000009 0.000000 0.000010 0.000000 150 NI 9 S 0.000000 0.000000 0.000000 0.000001 0.000000 151 NI 9 S 0.000000 0.000031 0.000000 -0.000037 0.000000 152 NI 9 S 0.000000 -0.000662 0.000000 0.000642 0.000000 153 NI 9 S 0.000000 0.003279 0.000000 -0.003214 0.000000 154 NI 9 S 0.000000 -0.003635 0.000000 0.003527 0.000000 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 156 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000000 157 NI 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 159 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000000 160 NI 9 Z 0.000000 0.000001 0.000000 -0.000001 0.000000 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 162 NI 9 Y 0.000000 0.000000 0.000000 0.000001 0.000000 163 NI 9 Z 0.000000 -0.000002 0.000000 0.000002 0.000000 164 NI 9 X 0.000000 0.000000 0.000001 0.000000 0.000000 165 NI 9 Y 0.000000 0.000000 0.000000 -0.000001 0.000000 166 NI 9 Z 0.000000 0.000004 0.000000 -0.000004 0.000000 167 NI 9 X 0.000000 0.000000 -0.000003 0.000000 -0.000001 168 NI 9 Y 0.000000 -0.000001 0.000000 0.000003 0.000000 169 NI 9 Z 0.000000 -0.000013 0.000000 0.000013 0.000000 170 NI 9 X -0.000001 0.000000 0.000008 0.000000 0.000003 171 NI 9 Y 0.000000 0.000002 0.000000 -0.000008 0.000000 172 NI 9 Z 0.000000 0.000027 0.000000 -0.000028 0.000000 173 NI 9 X 0.000001 0.000000 -0.000016 0.000000 -0.000006 174 NI 9 Y 0.000000 -0.000004 0.000000 0.000016 0.000000 175 NI 9 Z 0.000000 -0.000057 0.000000 0.000061 0.000000 176 NI 9 X -0.000002 0.000000 0.000018 0.000000 0.000007 177 NI 9 Y 0.000000 0.000003 0.000000 -0.000016 0.000000 178 NI 9 Z 0.000000 0.000069 0.000000 -0.000080 0.000000 179 NI 9 XX 0.000000 -0.000038 0.000000 0.000044 0.000000 180 NI 9 YY 0.000000 -0.000039 0.000000 0.000045 0.000000 181 NI 9 ZZ 0.000000 -0.000042 0.000000 0.000050 0.000000 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 -0.000001 0.000000 0.000000 184 NI 9 YZ 0.000000 0.000001 0.000000 -0.000001 0.000000 185 NI 9 XX 0.000000 -0.000293 0.000000 0.000295 0.000000 186 NI 9 YY 0.000000 -0.000294 0.000000 0.000295 0.000000 187 NI 9 ZZ 0.000000 -0.000290 0.000000 0.000291 0.000000 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000001 0.000000 0.000000 190 NI 9 YZ 0.000000 0.000001 0.000000 0.000000 0.000000 191 NI 9 XX 0.000000 0.000905 0.000000 -0.000875 0.000000 192 NI 9 YY 0.000000 0.000905 0.000000 -0.000875 0.000000 193 NI 9 ZZ 0.000000 0.000885 0.000000 -0.000849 0.000000 194 NI 9 XY 0.000000 0.000000 0.000001 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 -0.000004 0.000000 0.000000 196 NI 9 YZ 0.000000 0.000001 0.000000 -0.000001 0.000000 21 22 23 24 25 -0.4320 -0.4147 -0.2836 -0.2733 -0.2671 A' A' A'' A' A'' 1 O 1 S 0.011689 -0.049690 0.000000 0.000154 0.000000 2 O 1 S 0.019809 -0.083105 0.000000 0.000231 0.000000 3 O 1 S 0.000908 -0.038404 0.000000 0.001313 0.000000 4 O 1 S -0.072240 0.379611 0.000000 -0.002663 0.000000 5 O 1 S -0.063093 0.272649 0.000000 -0.020923 0.000000 6 O 1 X 0.000000 0.000000 -0.153072 0.000000 0.460688 7 O 1 Y 0.184326 -0.315308 0.000000 0.207891 0.000000 8 O 1 Z 0.151929 0.250807 0.000000 0.324315 0.000000 9 O 1 X 0.000000 0.000000 -0.111252 0.000000 0.325684 10 O 1 Y 0.118327 -0.168492 0.000000 0.142451 0.000000 11 O 1 Z 0.108826 0.143257 0.000000 0.239853 0.000000 12 O 1 X 0.000000 0.000000 -0.076636 0.000000 0.248762 13 O 1 Y 0.061902 -0.120203 0.000000 0.116716 0.000000 14 O 1 Z 0.053264 0.094027 0.000000 0.174005 0.000000 15 O 1 XX 0.003020 -0.028470 0.000000 0.000661 0.000000 16 O 1 YY 0.019208 -0.045878 0.000000 0.011684 0.000000 17 O 1 ZZ -0.007928 -0.038529 0.000000 -0.009963 0.000000 18 O 1 XY 0.000000 0.000000 -0.005541 0.000000 0.010920 19 O 1 XZ 0.000000 0.000000 0.001040 0.000000 -0.007325 20 O 1 YZ 0.004662 0.015448 0.000000 0.006383 0.000000 21 O XXX 0.000000 0.000000 0.001432 0.000000 -0.002483 22 O YYY 0.002580 -0.003594 0.000000 0.001240 0.000000 23 O ZZZ 0.000811 0.000616 0.000000 -0.001457 0.000000 24 O XXY -0.000837 0.001284 0.000000 -0.000389 0.000000 25 O XXZ -0.000569 -0.001036 0.000000 -0.001554 0.000000 26 O YYX 0.000000 0.000000 -0.000435 0.000000 -0.000048 27 O YYZ -0.000544 0.003831 0.000000 -0.000815 0.000000 28 O ZZX 0.000000 0.000000 0.000803 0.000000 -0.000015 29 O ZZY -0.002058 -0.002551 0.000000 -0.000611 0.000000 30 O XYZ 0.000000 0.000000 -0.000112 0.000000 -0.000463 31 C 2 S -0.011355 0.030977 0.000000 0.002366 0.000000 32 C 2 S -0.018143 0.049523 0.000000 0.003946 0.000000 33 C 2 S 0.012522 0.023625 0.000000 -0.015049 0.000000 34 C 2 S 0.040994 -0.265183 0.000000 0.021082 0.000000 35 C 2 S 0.024326 -0.022303 0.000000 0.016031 0.000000 36 C 2 X 0.000000 0.000000 -0.019640 0.000000 -0.014325 37 C 2 Y 0.128779 0.270015 0.000000 0.020521 0.000000 38 C 2 Z 0.291545 -0.092985 0.000000 0.054761 0.000000 39 C 2 X 0.000000 0.000000 -0.025442 0.000000 0.105744 40 C 2 Y 0.085890 0.136546 0.000000 0.013588 0.000000 41 C 2 Z 0.181056 -0.035000 0.000000 0.062636 0.000000 42 C 2 X 0.000000 0.000000 -0.014137 0.000000 0.058449 43 C 2 Y 0.049023 -0.062427 0.000000 0.012665 0.000000 44 C 2 Z 0.029482 0.053995 0.000000 0.060457 0.000000 45 C 2 XX 0.000165 0.040000 0.000000 -0.007689 0.000000 46 C 2 YY 0.000767 0.001388 0.000000 -0.044953 0.000000 47 C 2 ZZ 0.007556 0.019015 0.000000 0.034242 0.000000 48 C 2 XY 0.000000 0.000000 -0.001364 0.000000 -0.056303 49 C 2 XZ 0.000000 0.000000 -0.039205 0.000000 0.021574 50 C 2 YZ -0.005738 0.014733 0.000000 -0.024626 0.000000 51 C XXX 0.000000 0.000000 0.004827 0.000000 -0.018720 52 C YYY 0.007123 0.004396 0.000000 0.006773 0.000000 53 C ZZZ 0.000084 0.001970 0.000000 -0.001328 0.000000 54 C XXY 0.003509 -0.000993 0.000000 -0.003208 0.000000 55 C XXZ 0.003553 0.001424 0.000000 -0.006011 0.000000 56 C YYX 0.000000 0.000000 -0.006421 0.000000 0.002700 57 C YYZ 0.000242 -0.006734 0.000000 -0.000422 0.000000 58 C ZZX 0.000000 0.000000 0.005225 0.000000 -0.000389 59 C ZZY -0.012314 -0.000603 0.000000 -0.006699 0.000000 60 C XYZ 0.000000 0.000000 -0.000205 0.000000 -0.007489 61 N 3 S 0.006746 -0.005182 0.013849 -0.005674 -0.015505 62 N 3 S 0.011375 -0.009297 0.022898 -0.009300 -0.027223 63 N 3 S -0.005954 0.025016 0.011524 -0.008307 0.037372 64 N 3 S -0.027883 -0.024144 -0.112779 0.054240 0.012268 65 N 3 S -0.028324 0.051177 -0.077706 0.022163 0.221842 66 N 3 X 0.004096 0.039051 -0.006678 -0.010946 0.083326 67 N 3 Y 0.101346 -0.059294 0.181762 -0.107806 -0.015575 68 N 3 Z 0.162318 0.072657 0.277792 -0.205340 0.139555 69 N 3 X 0.003565 0.018922 -0.014417 -0.001847 0.086412 70 N 3 Y 0.070903 -0.033211 0.136837 -0.080678 -0.018152 71 N 3 Z 0.116089 0.049135 0.208703 -0.153039 0.114727 72 N 3 X -0.003765 0.038746 0.017695 -0.000303 0.053107 73 N 3 Y 0.037505 -0.010471 0.119128 -0.067372 0.008808 74 N 3 Z 0.079055 0.020450 0.199136 -0.181326 0.092697 75 N 3 XX -0.003029 0.018660 0.007592 -0.005668 0.014785 76 N 3 YY -0.004288 0.003438 0.011210 -0.007681 0.008759 77 N 3 ZZ 0.004879 0.010954 0.012932 -0.005227 0.014643 78 N 3 XY 0.004612 0.003165 -0.000958 -0.001048 0.002846 79 N 3 XZ 0.007819 0.000349 0.000436 -0.000516 -0.001113 80 N 3 YZ -0.001085 0.002658 0.000302 -0.002792 0.003553 81 N XXX -0.000753 0.003941 0.002160 -0.000585 -0.005717 82 N YYY 0.001886 0.000659 0.001846 -0.000260 0.004236 83 N ZZZ -0.001634 -0.001063 -0.002944 0.002530 -0.002950 84 N XXY 0.001684 -0.000281 0.000266 -0.000625 0.001588 85 N XXZ 0.003014 0.000830 0.002242 -0.003159 -0.000465 86 N YYX -0.000946 -0.000933 0.001115 -0.001209 -0.003248 87 N YYZ -0.000647 -0.000159 -0.000614 0.000201 -0.002033 88 N ZZX 0.000640 -0.000121 0.000284 0.001321 -0.003489 89 N ZZY -0.003873 -0.000392 -0.005587 0.002885 -0.000339 90 N XYZ -0.000709 0.000947 -0.000929 -0.000486 0.000947 91 N 4 S 0.006746 -0.005182 -0.013849 -0.005674 0.015505 92 N 4 S 0.011375 -0.009297 -0.022898 -0.009300 0.027223 93 N 4 S -0.005954 0.025016 -0.011524 -0.008307 -0.037372 94 N 4 S -0.027883 -0.024144 0.112779 0.054240 -0.012268 95 N 4 S -0.028324 0.051177 0.077706 0.022163 -0.221842 96 N 4 X -0.004096 -0.039051 -0.006678 0.010946 0.083326 97 N 4 Y 0.101346 -0.059294 -0.181762 -0.107806 0.015575 98 N 4 Z 0.162318 0.072657 -0.277792 -0.205340 -0.139555 99 N 4 X -0.003565 -0.018922 -0.014417 0.001847 0.086412 100 N 4 Y 0.070903 -0.033211 -0.136837 -0.080678 0.018152 101 N 4 Z 0.116089 0.049135 -0.208703 -0.153039 -0.114727 102 N 4 X 0.003765 -0.038746 0.017695 0.000303 0.053107 103 N 4 Y 0.037505 -0.010471 -0.119128 -0.067372 -0.008808 104 N 4 Z 0.079055 0.020450 -0.199136 -0.181326 -0.092697 105 N 4 XX -0.003029 0.018660 -0.007592 -0.005668 -0.014785 106 N 4 YY -0.004288 0.003438 -0.011210 -0.007681 -0.008759 107 N 4 ZZ 0.004879 0.010954 -0.012932 -0.005227 -0.014643 108 N 4 XY -0.004612 -0.003165 -0.000958 0.001048 0.002846 109 N 4 XZ -0.007819 -0.000349 0.000436 0.000516 -0.001113 110 N 4 YZ -0.001085 0.002658 -0.000302 -0.002792 -0.003553 111 N XXX 0.000753 -0.003941 0.002160 0.000585 -0.005717 112 N YYY 0.001886 0.000659 -0.001846 -0.000260 -0.004236 113 N ZZZ -0.001634 -0.001063 0.002944 0.002530 0.002950 114 N XXY 0.001684 -0.000281 -0.000266 -0.000625 -0.001588 115 N XXZ 0.003014 0.000830 -0.002242 -0.003159 0.000465 116 N YYX 0.000946 0.000933 0.001115 0.001209 -0.003248 117 N YYZ -0.000647 -0.000159 0.000614 0.000201 0.002033 118 N ZZX -0.000640 0.000121 0.000284 -0.001321 -0.003489 119 N ZZY -0.003873 -0.000392 0.005587 0.002885 0.000339 120 N XYZ 0.000709 -0.000947 -0.000929 0.000486 0.000947 121 H 5 S -0.000165 0.018285 0.007603 -0.007101 0.002478 122 H 5 S -0.008052 0.027160 0.007200 0.007731 -0.012024 123 H 5 S -0.006789 0.029504 0.016666 0.008078 -0.017789 124 H 5 X 0.000018 0.002042 0.000938 0.000649 0.000958 125 H 5 Y 0.003044 -0.000682 0.006896 -0.003684 0.002064 126 H 5 Z 0.005822 0.001320 0.011588 -0.007113 0.003963 127 H 6 S -0.000165 0.018285 -0.007603 -0.007101 -0.002478 128 H 6 S -0.008052 0.027160 -0.007200 0.007731 0.012024 129 H 6 S -0.006789 0.029504 -0.016666 0.008078 0.017789 130 H 6 X -0.000018 -0.002042 0.000938 -0.000649 0.000958 131 H 6 Y 0.003044 -0.000682 -0.006896 -0.003684 -0.002064 132 H 6 Z 0.005822 0.001320 -0.011588 -0.007113 -0.003963 133 H 7 S 0.007818 -0.043264 0.021363 -0.006650 -0.029599 134 H 7 S 0.009805 -0.071357 0.027609 -0.012578 -0.071158 135 H 7 S 0.001833 -0.016968 0.018929 -0.015824 -0.036537 136 H 7 X 0.000608 0.001435 -0.000547 -0.000984 0.002753 137 H 7 Y 0.002424 0.004192 0.004899 -0.003839 0.004613 138 H 7 Z 0.006096 0.000010 0.012127 -0.009832 0.003380 139 H 8 S 0.007818 -0.043264 -0.021363 -0.006650 0.029599 140 H 8 S 0.009805 -0.071357 -0.027609 -0.012578 0.071158 141 H 8 S 0.001833 -0.016968 -0.018929 -0.015824 0.036537 142 H 8 X -0.000608 -0.001435 -0.000547 0.000984 0.002753 143 H 8 Y 0.002424 0.004192 -0.004899 -0.003839 -0.004613 144 H 8 Z 0.006096 0.000010 -0.012127 -0.009832 -0.003380 145 NI 9 S 0.000000 -0.000001 0.000000 -0.000004 0.000000 146 NI 9 S -0.000002 -0.000005 0.000000 -0.000015 0.000000 147 NI 9 S 0.000006 0.000016 0.000000 0.000025 0.000000 148 NI 9 S 0.000004 0.000012 0.000000 0.000020 0.000000 149 NI 9 S 0.000061 0.000170 0.000000 0.000382 0.000000 150 NI 9 S 0.000006 0.000017 0.000000 0.000084 0.000000 151 NI 9 S -0.000218 -0.000610 0.000000 -0.001319 0.000000 152 NI 9 S 0.004586 0.012659 0.000000 0.021862 0.000000 153 NI 9 S -0.022732 -0.062801 0.000000 -0.109956 0.000000 154 NI 9 S 0.025292 0.069835 0.000000 0.121414 0.000000 155 NI 9 X 0.000000 0.000000 -0.000001 0.000000 0.000001 156 NI 9 Y 0.000000 0.000000 0.000000 0.000002 0.000000 157 NI 9 Z -0.000001 -0.000004 0.000000 -0.000012 0.000000 158 NI 9 X 0.000000 0.000000 -0.000002 0.000000 0.000004 159 NI 9 Y 0.000002 0.000001 0.000000 0.000005 0.000000 160 NI 9 Z -0.000005 -0.000015 0.000000 -0.000029 0.000000 161 NI 9 X 0.000000 0.000000 0.000003 0.000000 -0.000005 162 NI 9 Y -0.000003 -0.000001 0.000000 -0.000005 0.000000 163 NI 9 Z 0.000009 0.000025 0.000000 0.000034 0.000000 164 NI 9 X 0.000000 0.000000 -0.000006 0.000000 0.000011 165 NI 9 Y 0.000006 0.000001 0.000000 0.000010 0.000000 166 NI 9 Z -0.000021 -0.000060 0.000000 -0.000073 0.000000 167 NI 9 X 0.000000 0.000000 0.000023 0.000000 -0.000045 168 NI 9 Y -0.000022 -0.000008 0.000000 -0.000050 0.000000 169 NI 9 Z 0.000072 0.000209 0.000000 0.000333 0.000000 170 NI 9 X 0.000000 0.000000 -0.000048 0.000000 0.000092 171 NI 9 Y 0.000047 0.000014 0.000000 0.000098 0.000000 172 NI 9 Z -0.000156 -0.000448 0.000000 -0.000664 0.000000 173 NI 9 X 0.000000 0.000000 0.000102 0.000000 -0.000199 174 NI 9 Y -0.000098 -0.000031 0.000000 -0.000212 0.000000 175 NI 9 Z 0.000328 0.000949 0.000000 0.001451 0.000000 176 NI 9 X 0.000000 0.000000 -0.000137 0.000000 0.000276 177 NI 9 Y 0.000122 0.000046 0.000000 0.000307 0.000000 178 NI 9 Z -0.000411 -0.001199 0.000000 -0.002060 0.000000 179 NI 9 XX 0.000255 0.000709 0.000000 0.001363 0.000000 180 NI 9 YY 0.000263 0.000731 0.000000 0.001452 0.000000 181 NI 9 ZZ 0.000287 0.000808 0.000000 0.001789 0.000000 182 NI 9 XY 0.000000 0.000000 -0.000004 0.000000 0.000008 183 NI 9 XZ 0.000000 0.000000 0.000013 0.000000 -0.000036 184 NI 9 YZ -0.000015 -0.000036 0.000000 -0.000196 0.000000 185 NI 9 XX 0.002017 0.005576 0.000000 0.009922 0.000000 186 NI 9 YY 0.002020 0.005588 0.000000 0.009970 0.000000 187 NI 9 ZZ 0.002011 0.005567 0.000000 0.010057 0.000000 188 NI 9 XY 0.000000 0.000000 -0.000001 0.000000 0.000003 189 NI 9 XZ 0.000000 0.000000 0.000003 0.000000 -0.000009 190 NI 9 YZ -0.000002 -0.000014 0.000000 -0.000088 0.000000 191 NI 9 XX -0.006286 -0.017349 0.000000 -0.029934 0.000000 192 NI 9 YY -0.006279 -0.017341 0.000000 -0.029896 0.000000 193 NI 9 ZZ -0.006195 -0.017083 0.000000 -0.029415 0.000000 194 NI 9 XY 0.000000 0.000000 -0.000004 0.000000 0.000007 195 NI 9 XZ 0.000000 0.000000 0.000021 0.000000 -0.000053 196 NI 9 YZ -0.000028 -0.000030 0.000000 -0.000127 0.000000 26 27 28 29 30 -0.1901 -0.1854 -0.1679 -0.1669 -0.1557 A' A'' A' A'' A' 1 O 1 S -0.000017 0.000000 -0.000010 0.000000 0.000112 2 O 1 S -0.000163 0.000000 -0.000092 0.000000 0.000652 3 O 1 S 0.003813 0.000000 0.002137 0.000000 -0.012964 4 O 1 S -0.008224 0.000000 -0.004605 0.000000 0.027674 5 O 1 S 0.003924 0.000000 0.002236 0.000000 -0.014276 6 O 1 X 0.000000 -0.000046 0.000000 0.000037 0.000000 7 O 1 Y 0.000016 0.000000 -0.000007 0.000000 -0.000045 8 O 1 Z 0.000260 0.000000 0.000109 0.000000 -0.001046 9 O 1 X 0.000000 0.000024 0.000000 0.000002 0.000000 10 O 1 Y 0.000366 0.000000 0.000157 0.000000 -0.000830 11 O 1 Z 0.000170 0.000000 0.000166 0.000000 -0.001403 12 O 1 X 0.000000 -0.000335 0.000000 0.000235 0.000000 13 O 1 Y 0.000055 0.000000 0.000140 0.000000 -0.001034 14 O 1 Z 0.000051 0.000000 -0.000218 0.000000 0.000975 15 O 1 XX 0.001858 0.000000 0.001042 0.000000 -0.006288 16 O 1 YY 0.001881 0.000000 0.001049 0.000000 -0.006353 17 O 1 ZZ 0.001853 0.000000 0.001037 0.000000 -0.006244 18 O 1 XY 0.000000 -0.000001 0.000000 0.000001 0.000000 19 O 1 XZ 0.000000 0.000001 0.000000 -0.000001 0.000000 20 O 1 YZ -0.000003 0.000000 0.000002 0.000000 -0.000015 21 O XXX 0.000000 -0.000011 0.000000 0.000004 0.000000 22 O YYY -0.000048 0.000000 -0.000022 0.000000 0.000087 23 O ZZZ -0.000020 0.000000 -0.000030 0.000000 0.000208 24 O XXY -0.000023 0.000000 -0.000009 0.000000 0.000047 25 O XXZ -0.000014 0.000000 -0.000016 0.000000 0.000111 26 O YYX 0.000000 -0.000004 0.000000 0.000001 0.000000 27 O YYZ -0.000008 0.000000 -0.000011 0.000000 0.000085 28 O ZZX 0.000000 -0.000005 0.000000 0.000002 0.000000 29 O ZZY -0.000032 0.000000 -0.000016 0.000000 0.000086 30 O XYZ 0.000000 -0.000001 0.000000 0.000001 0.000000 31 C 2 S 0.000011 0.000000 0.000007 0.000000 -0.000053 32 C 2 S 0.000008 0.000000 0.000006 0.000000 -0.000055 33 C 2 S 0.001607 0.000000 0.000823 0.000000 -0.003926 34 C 2 S -0.004102 0.000000 -0.002097 0.000000 0.010266 35 C 2 S 0.002892 0.000000 0.001115 0.000000 -0.005531 36 C 2 X 0.000000 -0.000023 0.000000 0.000019 0.000000 37 C 2 Y 0.000060 0.000000 0.000027 0.000000 -0.000354 38 C 2 Z 0.000033 0.000000 0.000025 0.000000 -0.000237 39 C 2 X 0.000000 0.000206 0.000000 -0.000152 0.000000 40 C 2 Y 0.001052 0.000000 0.000647 0.000000 -0.004106 41 C 2 Z 0.000273 0.000000 0.000003 0.000000 -0.001853 42 C 2 X 0.000000 0.001717 0.000000 -0.001361 0.000000 43 C 2 Y 0.002956 0.000000 0.001545 0.000000 -0.008982 44 C 2 Z -0.003507 0.000000 -0.001490 0.000000 0.012701 45 C 2 XX 0.000762 0.000000 0.000389 0.000000 -0.001848 46 C 2 YY 0.000741 0.000000 0.000388 0.000000 -0.001800 47 C 2 ZZ 0.000775 0.000000 0.000397 0.000000 -0.001894 48 C 2 XY 0.000000 0.000000 0.000000 0.000001 0.000000 49 C 2 XZ 0.000000 0.000001 0.000000 -0.000001 0.000000 50 C 2 YZ 0.000013 0.000000 0.000004 0.000000 -0.000004 51 C XXX 0.000000 -0.000020 0.000000 0.000015 0.000000 52 C YYY -0.000078 0.000000 -0.000058 0.000000 0.000395 53 C ZZZ -0.000123 0.000000 -0.000040 0.000000 0.000548 54 C XXY -0.000033 0.000000 -0.000025 0.000000 0.000150 55 C XXZ -0.000040 0.000000 -0.000010 0.000000 0.000190 56 C YYX 0.000000 -0.000011 0.000000 0.000008 0.000000 57 C YYZ -0.000068 0.000000 -0.000023 0.000000 0.000274 58 C ZZX 0.000000 -0.000011 0.000000 0.000008 0.000000 59 C ZZY -0.000040 0.000000 -0.000024 0.000000 0.000195 60 C XYZ 0.000000 0.000002 0.000000 -0.000001 0.000000 61 N 3 S -0.000010 0.000003 -0.000005 -0.000003 0.000047 62 N 3 S 0.000028 -0.000016 0.000013 0.000012 -0.000018 63 N 3 S -0.001518 0.000718 -0.000723 -0.000557 0.003271 64 N 3 S 0.003537 -0.001653 0.001686 0.001284 -0.007845 65 N 3 S -0.002484 0.001026 -0.001204 -0.000793 0.005994 66 N 3 X -0.000013 -0.000007 -0.000001 0.000005 0.000071 67 N 3 Y -0.000046 -0.000011 -0.000021 0.000010 0.000183 68 N 3 Z -0.000030 0.000004 -0.000016 -0.000003 0.000072 69 N 3 X 0.000101 -0.000026 0.000002 0.000026 -0.000491 70 N 3 Y -0.000187 0.000125 -0.000088 -0.000104 0.000671 71 N 3 Z -0.000463 -0.000033 -0.000169 0.000031 0.001804 72 N 3 X -0.001418 0.000167 -0.000647 -0.000137 0.004552 73 N 3 Y -0.000560 -0.000703 -0.000313 0.000575 0.001863 74 N 3 Z 0.001027 0.000366 0.000403 -0.000300 -0.003938 75 N 3 XX -0.000739 0.000358 -0.000350 -0.000278 0.001583 76 N 3 YY -0.000776 0.000353 -0.000370 -0.000274 0.001695 77 N 3 ZZ -0.000747 0.000352 -0.000354 -0.000273 0.001613 78 N 3 XY -0.000004 0.000004 -0.000002 -0.000003 0.000017 79 N 3 XZ -0.000005 -0.000004 -0.000002 0.000003 0.000011 80 N 3 YZ 0.000015 -0.000004 0.000007 0.000003 -0.000050 81 N XXX -0.000025 -0.000002 -0.000004 0.000001 0.000111 82 N YYY -0.000011 -0.000028 -0.000007 0.000023 0.000007 83 N ZZZ 0.000105 0.000008 0.000039 -0.000007 -0.000395 84 N XXY 0.000013 -0.000013 0.000004 0.000011 -0.000047 85 N XXZ 0.000038 0.000005 0.000015 -0.000004 -0.000148 86 N YYX -0.000010 0.000000 -0.000001 0.000000 0.000051 87 N YYZ 0.000063 0.000004 0.000026 -0.000004 -0.000219 88 N ZZX -0.000008 0.000001 0.000000 -0.000001 0.000040 89 N ZZY 0.000004 -0.000014 0.000001 0.000011 -0.000024 90 N XYZ 0.000001 0.000002 0.000001 -0.000002 -0.000001 91 N 4 S -0.000010 -0.000003 -0.000005 0.000003 0.000047 92 N 4 S 0.000028 0.000016 0.000013 -0.000012 -0.000018 93 N 4 S -0.001518 -0.000718 -0.000723 0.000557 0.003271 94 N 4 S 0.003537 0.001653 0.001686 -0.001284 -0.007845 95 N 4 S -0.002484 -0.001026 -0.001204 0.000793 0.005994 96 N 4 X 0.000013 -0.000007 0.000001 0.000005 -0.000071 97 N 4 Y -0.000046 0.000011 -0.000021 -0.000010 0.000183 98 N 4 Z -0.000030 -0.000004 -0.000016 0.000003 0.000072 99 N 4 X -0.000101 -0.000026 -0.000002 0.000026 0.000491 100 N 4 Y -0.000187 -0.000125 -0.000088 0.000104 0.000671 101 N 4 Z -0.000463 0.000033 -0.000169 -0.000031 0.001804 102 N 4 X 0.001418 0.000167 0.000647 -0.000137 -0.004552 103 N 4 Y -0.000560 0.000703 -0.000313 -0.000575 0.001863 104 N 4 Z 0.001027 -0.000366 0.000403 0.000300 -0.003938 105 N 4 XX -0.000739 -0.000358 -0.000350 0.000278 0.001583 106 N 4 YY -0.000776 -0.000353 -0.000370 0.000274 0.001695 107 N 4 ZZ -0.000747 -0.000352 -0.000354 0.000273 0.001613 108 N 4 XY 0.000004 0.000004 0.000002 -0.000003 -0.000017 109 N 4 XZ 0.000005 -0.000004 0.000002 0.000003 -0.000011 110 N 4 YZ 0.000015 0.000004 0.000007 -0.000003 -0.000050 111 N XXX 0.000025 -0.000002 0.000004 0.000001 -0.000111 112 N YYY -0.000011 0.000028 -0.000007 -0.000023 0.000007 113 N ZZZ 0.000105 -0.000008 0.000039 0.000007 -0.000395 114 N XXY 0.000013 0.000013 0.000004 -0.000011 -0.000047 115 N XXZ 0.000038 -0.000005 0.000015 0.000004 -0.000148 116 N YYX 0.000010 0.000000 0.000001 0.000000 -0.000051 117 N YYZ 0.000063 -0.000004 0.000026 0.000004 -0.000219 118 N ZZX 0.000008 0.000001 0.000000 -0.000001 -0.000040 119 N ZZY 0.000004 0.000014 0.000001 -0.000011 -0.000024 120 N XYZ -0.000001 0.000002 -0.000001 -0.000002 0.000001 121 H 5 S 0.000017 0.000013 0.000008 -0.000011 -0.000060 122 H 5 S -0.000204 -0.000168 -0.000115 0.000136 0.000582 123 H 5 S -0.000537 0.000258 -0.000201 -0.000209 0.002509 124 H 5 X -0.000001 -0.000009 -0.000004 0.000007 -0.000019 125 H 5 Y 0.000006 -0.000001 0.000002 0.000001 -0.000026 126 H 5 Z 0.000002 0.000002 0.000002 -0.000002 0.000005 127 H 6 S 0.000017 -0.000013 0.000008 0.000011 -0.000060 128 H 6 S -0.000204 0.000168 -0.000115 -0.000136 0.000582 129 H 6 S -0.000537 -0.000258 -0.000201 0.000209 0.002509 130 H 6 X 0.000001 -0.000009 0.000004 0.000007 0.000019 131 H 6 Y 0.000006 0.000001 0.000002 -0.000001 -0.000026 132 H 6 Z 0.000002 -0.000002 0.000002 0.000002 0.000005 133 H 7 S -0.000052 -0.000001 -0.000026 0.000001 0.000177 134 H 7 S 0.000554 0.000030 0.000279 -0.000028 -0.001519 135 H 7 S -0.000390 0.000639 -0.000207 -0.000526 0.001105 136 H 7 X 0.000004 -0.000001 0.000003 0.000001 -0.000012 137 H 7 Y -0.000045 0.000001 -0.000023 0.000000 0.000131 138 H 7 Z 0.000014 -0.000002 0.000008 0.000002 -0.000045 139 H 8 S -0.000052 0.000001 -0.000026 -0.000001 0.000177 140 H 8 S 0.000554 -0.000030 0.000279 0.000028 -0.001519 141 H 8 S -0.000390 -0.000639 -0.000207 0.000526 0.001105 142 H 8 X -0.000004 -0.000001 -0.000003 0.000001 0.000012 143 H 8 Y -0.000045 -0.000001 -0.000023 0.000000 0.000131 144 H 8 Z 0.000014 0.000002 0.000008 -0.000002 -0.000045 145 NI 9 S -0.000027 0.000000 0.000031 0.000000 -0.003234 146 NI 9 S -0.000063 0.000000 0.000065 0.000000 -0.007588 147 NI 9 S -0.000054 0.000000 0.000110 0.000000 -0.006846 148 NI 9 S -0.000031 0.000000 0.000076 0.000000 -0.003982 149 NI 9 S 0.000732 0.000000 -0.000459 0.000000 0.086169 150 NI 9 S 0.000565 0.000000 -0.000620 0.000000 0.068434 151 NI 9 S -0.002194 0.000000 0.001080 0.000000 -0.258147 152 NI 9 S 0.012273 0.000000 0.000957 0.000000 1.441291 153 NI 9 S -0.069877 0.000000 0.000093 0.000000 -8.224230 154 NI 9 S 0.076441 0.000000 -0.001699 0.000000 9.058674 155 NI 9 X 0.000000 -0.000005 0.000000 0.000055 0.000000 156 NI 9 Y 0.000032 0.000000 -0.000034 0.000000 0.000039 157 NI 9 Z -0.000046 0.000000 -0.000051 0.000000 0.000130 158 NI 9 X 0.000000 -0.000008 0.000000 0.000076 0.000000 159 NI 9 Y 0.000043 0.000000 -0.000048 0.000000 0.000056 160 NI 9 Z -0.000064 0.000000 -0.000071 0.000000 0.000189 161 NI 9 X 0.000000 0.000000 0.000000 0.000012 0.000000 162 NI 9 Y 0.000008 0.000000 -0.000007 0.000000 0.000002 163 NI 9 Z -0.000008 0.000000 -0.000010 0.000000 0.000002 164 NI 9 X 0.000000 0.000007 0.000000 -0.000128 0.000000 165 NI 9 Y -0.000079 0.000000 0.000080 0.000000 -0.000077 166 NI 9 Z 0.000102 0.000000 0.000117 0.000000 -0.000237 167 NI 9 X 0.000000 0.000036 0.000000 -0.000306 0.000000 168 NI 9 Y -0.000165 0.000000 0.000192 0.000000 -0.000273 169 NI 9 Z 0.000264 0.000000 0.000293 0.000000 -0.000935 170 NI 9 X 0.000000 -0.000005 0.000000 0.000043 0.000000 171 NI 9 Y 0.000008 0.000000 -0.000029 0.000000 0.000202 172 NI 9 Z -0.000050 0.000000 -0.000066 0.000000 0.000728 173 NI 9 X 0.000000 0.000147 0.000000 -0.000243 0.000000 174 NI 9 Y -0.000037 0.000000 0.000147 0.000000 -0.000436 175 NI 9 Z 0.000317 0.000000 0.000267 0.000000 -0.002083 176 NI 9 X 0.000000 -0.000523 0.000000 0.002263 0.000000 177 NI 9 Y 0.001061 0.000000 -0.001403 0.000000 0.001871 178 NI 9 Z -0.002112 0.000000 -0.002144 0.000000 0.007457 179 NI 9 XX 0.000590 0.000000 0.610722 0.000000 -0.062749 180 NI 9 YY 0.596543 0.000000 -0.260110 0.000000 0.377029 181 NI 9 ZZ -0.592262 0.000000 -0.350588 0.000000 0.241415 182 NI 9 XY 0.000000 0.533208 0.000000 0.438049 0.000000 183 NI 9 XZ 0.000000 -0.445084 0.000000 0.525030 0.000000 184 NI 9 YZ 0.115103 0.000000 -0.304789 0.000000 -0.482301 185 NI 9 XX 0.006544 0.000000 0.328016 0.000000 0.694673 186 NI 9 YY 0.319122 0.000000 -0.139562 0.000000 0.927661 187 NI 9 ZZ -0.304455 0.000000 -0.188428 0.000000 0.855859 188 NI 9 XY 0.000000 0.280357 0.000000 0.236144 0.000000 189 NI 9 XZ 0.000000 -0.233995 0.000000 0.283001 0.000000 190 NI 9 YZ 0.060499 0.000000 -0.164855 0.000000 -0.256429 191 NI 9 XX -0.017635 0.000000 0.215851 0.000000 -2.111269 192 NI 9 YY 0.176383 0.000000 -0.091783 0.000000 -1.961044 193 NI 9 ZZ -0.210037 0.000000 -0.123497 0.000000 -2.008634 194 NI 9 XY 0.000000 0.175692 0.000000 0.155708 0.000000 195 NI 9 XZ 0.000000 -0.146389 0.000000 0.186281 0.000000 196 NI 9 YZ 0.037532 0.000000 -0.108366 0.000000 -0.164680 31 32 33 34 35 -0.0934 0.0070 0.0504 0.0505 0.0519 A' A' A' A'' A' 1 O 1 S 0.000178 0.009910 -0.000326 0.000000 -0.000965 2 O 1 S 0.000954 0.019844 -0.001648 0.000000 -0.004490 3 O 1 S -0.018148 -0.079469 0.030170 0.000000 0.079072 4 O 1 S 0.038608 0.102159 -0.064023 0.000000 -0.167291 5 O 1 S -0.020660 -0.098621 0.038094 0.000000 0.099990 6 O 1 X 0.000000 0.000000 0.000000 -0.000860 0.000000 7 O 1 Y 0.000086 -0.005068 -0.005790 0.000000 -0.005327 8 O 1 Z -0.001122 0.041664 -0.005915 0.000000 0.001978 9 O 1 X 0.000000 0.000000 0.000000 -0.000436 0.000000 10 O 1 Y -0.000903 -0.002134 -0.002613 0.000000 0.001045 11 O 1 Z -0.002297 0.032410 -0.001348 0.000000 0.002186 12 O 1 X 0.000000 0.000000 0.000000 -0.003814 0.000000 13 O 1 Y -0.001919 0.000724 -0.003107 0.000000 0.000225 14 O 1 Z 0.002931 0.036909 -0.018574 0.000000 -0.007137 15 O 1 XX -0.008790 -0.033598 0.014585 0.000000 0.038069 16 O 1 YY -0.008857 -0.037040 0.014892 0.000000 0.038750 17 O 1 ZZ -0.008720 -0.034726 0.014195 0.000000 0.037783 18 O 1 XY 0.000000 0.000000 0.000000 -0.000039 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000034 0.000000 20 O 1 YZ -0.000036 0.000106 0.000267 0.000000 0.000018 21 O XXX 0.000000 0.000000 0.000000 -0.000023 0.000000 22 O YYY 0.000100 -0.000838 -0.000104 0.000000 -0.000394 23 O ZZZ 0.000404 0.000190 -0.000767 0.000000 -0.000590 24 O XXY 0.000051 -0.000444 -0.000077 0.000000 -0.000265 25 O XXZ 0.000205 0.000184 -0.000408 0.000000 -0.000368 26 O YYX 0.000000 0.000000 0.000000 -0.000012 0.000000 27 O YYZ 0.000160 -0.000566 -0.000282 0.000000 -0.000262 28 O ZZX 0.000000 0.000000 0.000000 -0.000016 0.000000 29 O ZZY 0.000112 0.000202 -0.000276 0.000000 -0.000497 30 O XYZ 0.000000 0.000000 0.000000 -0.000006 0.000000 31 C 2 S -0.000079 -0.008200 0.000060 0.000000 0.000206 32 C 2 S -0.000087 -0.011191 0.000040 0.000000 0.000158 33 C 2 S -0.005224 -0.284723 0.010553 0.000000 0.024401 34 C 2 S 0.013695 0.762354 -0.027083 0.000000 -0.063050 35 C 2 S -0.005679 -0.735246 0.013682 0.000000 0.040078 36 C 2 X 0.000000 0.000000 0.000000 -0.000414 0.000000 37 C 2 Y -0.000510 -0.009189 0.008608 0.000000 0.006043 38 C 2 Z -0.000470 -0.059137 0.013649 0.000000 0.009857 39 C 2 X 0.000000 0.000000 0.000000 0.001584 0.000000 40 C 2 Y -0.006153 0.017362 0.022957 0.000000 0.034777 41 C 2 Z -0.002081 -0.086825 0.015400 0.000000 0.021131 42 C 2 X 0.000000 0.000000 0.000000 0.024295 0.000000 43 C 2 Y -0.012761 -0.142125 0.037887 0.000000 0.080083 44 C 2 Z 0.016082 0.108852 -0.011199 0.000000 -0.098601 45 C 2 XX -0.002450 -0.129770 0.005204 0.000000 0.012877 46 C 2 YY -0.002454 -0.147447 0.005396 0.000000 0.010622 47 C 2 ZZ -0.002492 -0.131579 0.004453 0.000000 0.010788 48 C 2 XY 0.000000 0.000000 0.000000 0.000081 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 -0.000027 0.000000 50 C 2 YZ 0.000010 0.009313 0.000548 0.000000 0.001112 51 C XXX 0.000000 0.000000 0.000000 -0.000149 0.000000 52 C YYY 0.000632 -0.001132 -0.001818 0.000000 -0.002949 53 C ZZZ 0.000643 0.005710 -0.001236 0.000000 -0.003679 54 C XXY 0.000238 -0.003288 -0.000724 0.000000 -0.001106 55 C XXZ 0.000212 0.002275 -0.000373 0.000000 -0.001377 56 C YYX 0.000000 0.000000 0.000000 -0.000025 0.000000 57 C YYZ 0.000315 0.001679 -0.000532 0.000000 -0.001651 58 C ZZX 0.000000 0.000000 0.000000 -0.000039 0.000000 59 C ZZY 0.000286 -0.000108 -0.000771 0.000000 -0.001614 60 C XYZ 0.000000 0.000000 0.000000 -0.000003 0.000000 61 N 3 S 0.000083 0.035942 0.000029 -0.000055 -0.000188 62 N 3 S 0.000031 0.072149 0.000432 -0.000400 0.000533 63 N 3 S 0.003603 -0.378788 -0.012543 0.010202 -0.028560 64 N 3 S -0.008883 0.617856 0.028459 -0.022880 0.066850 65 N 3 S 0.006993 -0.843498 -0.023198 0.016117 -0.052780 66 N 3 X 0.000119 0.037635 -0.001083 -0.000983 -0.003729 67 N 3 Y 0.000206 -0.090658 -0.005025 -0.000519 -0.009749 68 N 3 Z 0.000054 0.041638 -0.003747 0.000414 0.002781 69 N 3 X -0.000567 -0.022601 -0.000303 -0.000071 0.003692 70 N 3 Y 0.000753 -0.008283 -0.001816 0.002013 -0.004164 71 N 3 Z 0.002061 0.000117 -0.004191 -0.000530 -0.010013 72 N 3 X 0.006209 0.223387 -0.015587 -0.003029 -0.052086 73 N 3 Y 0.002768 -0.378558 -0.020990 -0.012744 -0.050165 74 N 3 Z -0.004802 0.171751 -0.000844 0.006996 0.041119 75 N 3 XX 0.001738 -0.177386 -0.006126 0.005037 -0.014383 76 N 3 YY 0.001889 -0.168604 -0.006537 0.004992 -0.014282 77 N 3 ZZ 0.001776 -0.175477 -0.005734 0.004949 -0.013730 78 N 3 XY 0.000022 0.003500 0.000337 -0.000020 -0.000027 79 N 3 XZ 0.000002 -0.004885 0.000647 -0.000004 0.000498 80 N 3 YZ -0.000066 -0.003556 -0.000138 -0.000046 0.000097 81 N XXX 0.000135 0.007926 -0.000166 -0.000179 -0.001252 82 N YYY 0.000030 -0.008192 -0.000655 -0.000463 -0.001230 83 N ZZZ -0.000451 0.004146 0.000256 0.000155 0.002459 84 N XXY -0.000046 -0.006563 -0.000193 -0.000226 -0.000228 85 N XXZ -0.000176 0.002819 0.000129 0.000089 0.000979 86 N YYX 0.000064 0.002868 -0.000136 -0.000086 -0.000674 87 N YYZ -0.000258 0.001584 0.000195 0.000084 0.001399 88 N ZZX 0.000047 0.002432 0.000012 -0.000066 -0.000504 89 N ZZY -0.000020 -0.004283 -0.000192 -0.000222 -0.000413 90 N XYZ -0.000001 0.000235 0.000017 0.000023 0.000031 91 N 4 S 0.000083 0.035942 0.000029 0.000055 -0.000188 92 N 4 S 0.000031 0.072149 0.000432 0.000400 0.000533 93 N 4 S 0.003603 -0.378788 -0.012543 -0.010202 -0.028560 94 N 4 S -0.008883 0.617856 0.028459 0.022880 0.066850 95 N 4 S 0.006993 -0.843498 -0.023198 -0.016117 -0.052780 96 N 4 X -0.000119 -0.037635 0.001083 -0.000983 0.003729 97 N 4 Y 0.000206 -0.090658 -0.005025 0.000519 -0.009749 98 N 4 Z 0.000054 0.041638 -0.003747 -0.000414 0.002781 99 N 4 X 0.000567 0.022601 0.000303 -0.000071 -0.003692 100 N 4 Y 0.000753 -0.008283 -0.001816 -0.002013 -0.004164 101 N 4 Z 0.002061 0.000117 -0.004191 0.000530 -0.010013 102 N 4 X -0.006209 -0.223387 0.015587 -0.003029 0.052086 103 N 4 Y 0.002768 -0.378558 -0.020990 0.012744 -0.050165 104 N 4 Z -0.004802 0.171751 -0.000844 -0.006996 0.041119 105 N 4 XX 0.001738 -0.177386 -0.006126 -0.005037 -0.014383 106 N 4 YY 0.001889 -0.168604 -0.006537 -0.004992 -0.014282 107 N 4 ZZ 0.001776 -0.175477 -0.005734 -0.004949 -0.013730 108 N 4 XY -0.000022 -0.003500 -0.000337 -0.000020 0.000027 109 N 4 XZ -0.000002 0.004885 -0.000647 -0.000004 -0.000498 110 N 4 YZ -0.000066 -0.003556 -0.000138 0.000046 0.000097 111 N XXX -0.000135 -0.007926 0.000166 -0.000179 0.001252 112 N YYY 0.000030 -0.008192 -0.000655 0.000463 -0.001230 113 N ZZZ -0.000451 0.004146 0.000256 -0.000155 0.002459 114 N XXY -0.000046 -0.006563 -0.000193 0.000226 -0.000228 115 N XXZ -0.000176 0.002819 0.000129 -0.000089 0.000979 116 N YYX -0.000064 -0.002868 0.000136 -0.000086 0.000674 117 N YYZ -0.000258 0.001584 0.000195 -0.000084 0.001399 118 N ZZX -0.000047 -0.002432 -0.000012 -0.000066 0.000504 119 N ZZY -0.000020 -0.004283 -0.000192 0.000222 -0.000413 120 N XYZ 0.000001 -0.000235 -0.000017 0.000023 -0.000031 121 H 5 S -0.000063 0.026762 -0.000188 0.000083 -0.000275 122 H 5 S 0.000802 0.053505 -0.002342 -0.002206 -0.005823 123 H 5 S 0.003934 0.334206 -0.016992 -0.007027 -0.077885 124 H 5 X -0.000026 -0.007010 0.000043 0.000029 0.000804 125 H 5 Y -0.000039 -0.006953 -0.000192 0.000060 0.000217 126 H 5 Z 0.000014 0.006240 -0.000370 -0.000049 -0.000533 127 H 6 S -0.000063 0.026762 -0.000188 -0.000083 -0.000275 128 H 6 S 0.000802 0.053505 -0.002342 0.002206 -0.005823 129 H 6 S 0.003934 0.334206 -0.016992 0.007027 -0.077885 130 H 6 X 0.000026 0.007010 -0.000043 0.000029 -0.000804 131 H 6 Y -0.000039 -0.006953 -0.000192 -0.000060 0.000217 132 H 6 Z 0.000014 0.006240 -0.000370 0.000049 -0.000533 133 H 7 S 0.000247 0.020347 -0.000732 -0.000067 -0.000884 134 H 7 S -0.001931 0.043830 0.002304 0.000715 0.010068 135 H 7 S 0.001699 1.083709 0.017947 0.012904 0.060157 136 H 7 X -0.000020 0.005614 0.000112 -0.000042 0.000104 137 H 7 Y 0.000176 0.023165 -0.000085 0.000030 0.000232 138 H 7 Z -0.000067 -0.008255 -0.000431 -0.000025 -0.000215 139 H 8 S 0.000247 0.020347 -0.000732 0.000067 -0.000884 140 H 8 S -0.001931 0.043830 0.002304 -0.000715 0.010068 141 H 8 S 0.001699 1.083709 0.017947 -0.012904 0.060157 142 H 8 X 0.000020 -0.005614 -0.000112 -0.000042 -0.000104 143 H 8 Y 0.000176 0.023165 -0.000085 -0.000030 0.000232 144 H 8 Z -0.000067 -0.008255 -0.000431 0.000025 -0.000215 145 NI 9 S -0.003941 0.000028 0.000071 0.000000 0.000053 146 NI 9 S -0.009441 0.000048 0.000140 0.000000 0.000104 147 NI 9 S -0.007166 0.000172 0.000313 0.000000 0.000227 148 NI 9 S -0.003849 0.000117 0.000206 0.000000 0.000149 149 NI 9 S 0.114495 0.000159 -0.000576 0.000000 -0.000461 150 NI 9 S 0.083844 -0.000608 -0.001530 0.000000 -0.001130 151 NI 9 S -0.349792 -0.000996 0.001182 0.000000 0.001023 152 NI 9 S 2.201265 0.047012 0.024024 0.000000 0.011339 153 NI 9 S -12.268013 -0.225334 -0.101652 0.000000 -0.043447 154 NI 9 S 13.400287 0.245975 0.094833 0.000000 0.033104 155 NI 9 X 0.000000 0.000000 0.000000 0.025098 0.000000 156 NI 9 Y 0.000101 0.000053 0.022139 0.000000 -0.012102 157 NI 9 Z 0.000201 -0.000276 0.011957 0.000000 0.022136 158 NI 9 X 0.000000 0.000000 0.000000 0.035215 0.000000 159 NI 9 Y 0.000145 0.000080 0.031045 0.000000 -0.016961 160 NI 9 Z 0.000294 -0.000411 0.016770 0.000000 0.031029 161 NI 9 X 0.000000 0.000000 0.000000 0.003743 0.000000 162 NI 9 Y 0.000006 -0.000005 0.003384 0.000000 -0.001925 163 NI 9 Z 0.000000 0.000024 0.001787 0.000000 0.003448 164 NI 9 X 0.000000 0.000000 0.000000 -0.054933 0.000000 165 NI 9 Y -0.000190 -0.000082 -0.048712 0.000000 0.026898 166 NI 9 Z -0.000350 0.000425 -0.026154 0.000000 -0.048923 167 NI 9 X 0.000000 0.000000 0.000000 -0.155379 0.000000 168 NI 9 Y -0.000687 -0.000435 -0.136945 0.000000 0.075041 169 NI 9 Z -0.001471 0.002200 -0.073755 0.000000 -0.136876 170 NI 9 X 0.000000 0.000000 0.000000 0.066594 0.000000 171 NI 9 Y 0.000417 0.000420 0.058972 0.000000 -0.034297 172 NI 9 Z 0.001182 -0.001972 0.030179 0.000000 0.059677 173 NI 9 X 0.000000 0.000000 0.000000 -0.176351 0.000000 174 NI 9 Y -0.001346 -0.000968 -0.152689 0.000000 0.084372 175 NI 9 Z -0.003438 0.004768 -0.081030 0.000000 -0.151671 176 NI 9 X 0.000000 0.000000 0.000000 1.113999 0.000000 177 NI 9 Y 0.005427 0.003017 0.976944 0.000000 -0.530879 178 NI 9 Z 0.011597 -0.015570 0.528693 0.000000 0.972911 179 NI 9 XX 0.461639 0.002683 0.003318 0.000000 0.002424 180 NI 9 YY 0.123086 0.002966 0.002001 0.000000 0.003045 181 NI 9 ZZ 0.233506 0.002479 0.001202 0.000000 -0.001159 182 NI 9 XY 0.000000 0.000000 0.000000 -0.001032 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 -0.002018 0.000000 184 NI 9 YZ 0.363486 -0.000219 -0.002487 0.000000 -0.000081 185 NI 9 XX 1.328643 0.019992 0.010912 0.000000 0.005644 186 NI 9 YY 1.150984 0.020131 0.009889 0.000000 0.006097 187 NI 9 ZZ 1.209625 0.019744 0.009218 0.000000 0.002840 188 NI 9 XY 0.000000 0.000000 0.000000 -0.000752 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 -0.001564 0.000000 190 NI 9 YZ 0.192779 -0.000083 -0.001854 0.000000 -0.000024 191 NI 9 XX -2.959676 -0.062617 -0.027379 0.000000 -0.010986 192 NI 9 YY -3.085577 -0.062467 -0.025770 0.000000 -0.011912 193 NI 9 ZZ -3.045631 -0.061962 -0.024754 0.000000 -0.006478 194 NI 9 XY 0.000000 0.000000 0.000000 0.000948 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.002323 0.000000 196 NI 9 YZ 0.137159 -0.000310 0.002385 0.000000 -0.000181 36 37 38 39 40 0.0558 0.0564 0.0671 0.0974 0.1788 A' A'' A' A'' A' 1 O 1 S 0.001690 0.000000 0.003517 0.000000 0.018454 2 O 1 S 0.004519 0.000000 0.011100 0.000000 0.047593 3 O 1 S -0.044170 0.000000 -0.146482 0.000000 -0.415759 4 O 1 S 0.086309 0.000000 0.295140 0.000000 0.793028 5 O 1 S -0.064286 0.000000 -0.202227 0.000000 -0.761663 6 O 1 X 0.000000 0.088153 0.000000 -0.001817 0.000000 7 O 1 Y -0.150101 0.000000 0.044003 0.000000 0.017261 8 O 1 Z -0.235280 0.000000 -0.029493 0.000000 -0.080258 9 O 1 X 0.000000 0.105039 0.000000 0.009714 0.000000 10 O 1 Y -0.103292 0.000000 0.029789 0.000000 -0.010477 11 O 1 Z -0.168959 0.000000 -0.018713 0.000000 0.002126 12 O 1 X 0.000000 -0.036178 0.000000 -0.022962 0.000000 13 O 1 Y -0.240396 0.000000 0.039311 0.000000 -0.056617 14 O 1 Z -0.336102 0.000000 -0.018816 0.000000 -0.175537 15 O 1 XX -0.020794 0.000000 -0.069468 0.000000 -0.189223 16 O 1 YY -0.012242 0.000000 -0.072732 0.000000 -0.194107 17 O 1 ZZ -0.029529 0.000000 -0.070808 0.000000 -0.192483 18 O 1 XY 0.000000 -0.000244 0.000000 -0.004560 0.000000 19 O 1 XZ 0.000000 0.000153 0.000000 0.003737 0.000000 20 O 1 YZ 0.005994 0.000000 0.001437 0.000000 -0.002227 21 O XXX 0.000000 -0.007351 0.000000 -0.001733 0.000000 22 O YYY 0.000905 0.000000 -0.001528 0.000000 0.003066 23 O ZZZ -0.001174 0.000000 0.000588 0.000000 -0.010559 24 O XXY -0.001201 0.000000 -0.000370 0.000000 0.000436 25 O XXZ -0.001445 0.000000 0.000234 0.000000 -0.003577 26 O YYX 0.000000 -0.003219 0.000000 -0.002072 0.000000 27 O YYZ -0.000563 0.000000 0.000189 0.000000 -0.005964 28 O ZZX 0.000000 -0.003180 0.000000 -0.001513 0.000000 29 O ZZY -0.004313 0.000000 -0.000479 0.000000 0.003468 30 O XYZ 0.000000 0.000175 0.000000 0.000762 0.000000 31 C 2 S -0.002071 0.000000 -0.006241 0.000000 0.035878 32 C 2 S -0.003412 0.000000 -0.009908 0.000000 0.061446 33 C 2 S 0.034744 0.000000 -0.063260 0.000000 -0.192467 34 C 2 S -0.083234 0.000000 0.185762 0.000000 0.274562 35 C 2 S 0.292248 0.000000 0.244213 0.000000 -3.337126 36 C 2 X 0.000000 -0.089602 0.000000 -0.092196 0.000000 37 C 2 Y 0.254806 0.000000 0.032598 0.000000 -0.113848 38 C 2 Z 0.406921 0.000000 -0.037092 0.000000 0.029642 39 C 2 X 0.000000 -0.101588 0.000000 -0.070453 0.000000 40 C 2 Y 0.354858 0.000000 -0.001874 0.000000 -0.622795 41 C 2 Z 0.524508 0.000000 -0.030763 0.000000 0.052072 42 C 2 X 0.000000 0.873597 0.000000 0.465922 0.000000 43 C 2 Y 0.266545 0.000000 -0.190072 0.000000 -0.970430 44 C 2 Z 0.364504 0.000000 0.083854 0.000000 1.683997 45 C 2 XX 0.013544 0.000000 -0.067075 0.000000 -0.050883 46 C 2 YY 0.033182 0.000000 -0.010999 0.000000 -0.083760 47 C 2 ZZ 0.001419 0.000000 -0.020203 0.000000 -0.086711 48 C 2 XY 0.000000 -0.006606 0.000000 0.016998 0.000000 49 C 2 XZ 0.000000 0.008473 0.000000 -0.007343 0.000000 50 C 2 YZ 0.013287 0.000000 -0.013725 0.000000 -0.001842 51 C XXX 0.000000 -0.002048 0.000000 -0.011690 0.000000 52 C YYY -0.021071 0.000000 0.004924 0.000000 0.057498 53 C ZZZ -0.030239 0.000000 -0.000037 0.000000 0.014545 54 C XXY -0.008329 0.000000 0.000762 0.000000 0.019144 55 C XXZ -0.010314 0.000000 0.001299 0.000000 0.007962 56 C YYX 0.000000 -0.000013 0.000000 0.005528 0.000000 57 C YYZ -0.013249 0.000000 -0.002277 0.000000 0.002184 58 C ZZX 0.000000 -0.002186 0.000000 0.001781 0.000000 59 C ZZY -0.008870 0.000000 0.003587 0.000000 0.032227 60 C XYZ 0.000000 -0.000027 0.000000 -0.004749 0.000000 61 N 3 S 0.001541 0.031128 0.017555 0.007445 -0.014136 62 N 3 S 0.005799 0.063799 0.034914 0.011737 -0.046582 63 N 3 S -0.101954 -0.361209 -0.165007 0.038476 0.716288 64 N 3 S 0.218811 0.609842 0.254273 -0.135501 -1.534220 65 N 3 S -0.172005 -0.800748 -0.387781 0.016092 1.412001 66 N 3 X -0.012887 0.117658 0.079684 -0.121631 0.052548 67 N 3 Y -0.084002 -0.057917 0.135950 -0.131359 -0.054515 68 N 3 Z -0.151142 0.001624 -0.076273 0.077915 -0.053784 69 N 3 X -0.021812 -0.011940 0.002666 -0.031822 -0.113737 70 N 3 Y -0.032278 -0.004072 0.010292 0.019366 -0.035191 71 N 3 Z -0.084788 -0.008377 -0.005956 -0.009424 -0.073163 72 N 3 X -0.051735 0.494861 0.347385 -0.607622 1.437310 73 N 3 Y -0.190085 -0.275342 0.673787 -0.824166 -0.437520 74 N 3 Z -0.341140 0.062564 -0.380912 0.476577 0.084961 75 N 3 XX -0.048609 -0.166734 -0.060903 0.016669 0.325091 76 N 3 YY -0.060275 -0.161458 -0.083658 0.030186 0.356932 77 N 3 ZZ -0.038738 -0.168960 -0.078739 0.020706 0.349708 78 N 3 XY 0.011932 0.001783 0.005420 -0.010074 0.014236 79 N 3 XZ 0.018935 -0.001730 -0.005848 0.005578 -0.006866 80 N 3 YZ -0.006336 -0.006236 0.003066 -0.006143 -0.008115 81 N XXX 0.000747 0.014714 0.009548 -0.012522 0.032181 82 N YYY -0.007489 -0.004604 0.018731 -0.020409 -0.004584 83 N ZZZ -0.007309 0.001170 -0.010474 0.012319 0.010566 84 N XXY -0.002302 -0.004797 0.007277 -0.011239 -0.000177 85 N XXZ -0.002586 0.001634 -0.003245 0.006408 0.000270 86 N YYX -0.000863 0.007604 0.005329 -0.006920 0.017408 87 N YYZ -0.004121 -0.001155 -0.005683 0.005685 0.003981 88 N ZZX 0.002857 0.007267 0.004112 -0.004772 0.015462 89 N ZZY -0.001511 -0.002892 0.008474 -0.010074 -0.000432 90 N XYZ 0.000037 0.000686 -0.000533 0.001163 0.000525 91 N 4 S 0.001541 -0.031128 0.017555 -0.007445 -0.014136 92 N 4 S 0.005799 -0.063799 0.034914 -0.011737 -0.046582 93 N 4 S -0.101954 0.361209 -0.165007 -0.038476 0.716288 94 N 4 S 0.218811 -0.609842 0.254273 0.135501 -1.534220 95 N 4 S -0.172005 0.800748 -0.387781 -0.016092 1.412001 96 N 4 X 0.012887 0.117658 -0.079684 -0.121631 -0.052548 97 N 4 Y -0.084002 0.057917 0.135950 0.131359 -0.054515 98 N 4 Z -0.151142 -0.001624 -0.076273 -0.077915 -0.053784 99 N 4 X 0.021812 -0.011940 -0.002666 -0.031822 0.113737 100 N 4 Y -0.032278 0.004072 0.010292 -0.019366 -0.035191 101 N 4 Z -0.084788 0.008377 -0.005956 0.009424 -0.073163 102 N 4 X 0.051735 0.494861 -0.347385 -0.607622 -1.437310 103 N 4 Y -0.190085 0.275342 0.673787 0.824166 -0.437520 104 N 4 Z -0.341140 -0.062564 -0.380912 -0.476577 0.084961 105 N 4 XX -0.048609 0.166734 -0.060903 -0.016669 0.325091 106 N 4 YY -0.060275 0.161458 -0.083658 -0.030186 0.356932 107 N 4 ZZ -0.038738 0.168960 -0.078739 -0.020706 0.349708 108 N 4 XY -0.011932 0.001783 -0.005420 -0.010074 -0.014236 109 N 4 XZ -0.018935 -0.001730 0.005848 0.005578 0.006866 110 N 4 YZ -0.006336 0.006236 0.003066 0.006143 -0.008115 111 N XXX -0.000747 0.014714 -0.009548 -0.012522 -0.032181 112 N YYY -0.007489 0.004604 0.018731 0.020409 -0.004584 113 N ZZZ -0.007309 -0.001170 -0.010474 -0.012319 0.010566 114 N XXY -0.002302 0.004797 0.007277 0.011239 -0.000177 115 N XXZ -0.002586 -0.001634 -0.003245 -0.006408 0.000270 116 N YYX 0.000863 0.007604 -0.005329 -0.006920 -0.017408 117 N YYZ -0.004121 0.001155 -0.005683 -0.005685 0.003981 118 N ZZX -0.002857 0.007267 -0.004112 -0.004772 -0.015462 119 N ZZY -0.001511 0.002892 0.008474 0.010074 -0.000432 120 N XYZ -0.000037 0.000686 0.000533 0.001163 -0.000525 121 H 5 S -0.007946 0.015506 0.029861 -0.012884 -0.009783 122 H 5 S -0.024593 -0.024049 0.069418 -0.108283 0.093198 123 H 5 S 0.048566 1.172386 1.451392 -1.404529 0.422194 124 H 5 X -0.003030 -0.018285 -0.022817 0.013357 0.013138 125 H 5 Y -0.008201 -0.010599 -0.004909 0.005332 -0.012555 126 H 5 Z -0.009269 0.009203 0.007780 -0.006157 0.005894 127 H 6 S -0.007946 -0.015506 0.029861 0.012884 -0.009783 128 H 6 S -0.024593 0.024049 0.069418 0.108283 0.093198 129 H 6 S 0.048566 -1.172386 1.451392 1.404529 0.422194 130 H 6 X 0.003030 -0.018285 0.022817 0.013357 -0.013138 131 H 6 Y -0.008201 0.010599 -0.004909 -0.005332 -0.012555 132 H 6 Z -0.009269 -0.009203 0.007780 0.006157 0.005894 133 H 7 S -0.014245 0.030030 -0.006997 0.021240 0.026712 134 H 7 S -0.044664 0.015795 -0.058518 0.067631 0.138766 135 H 7 S 0.095429 1.087573 -1.008059 1.701271 0.300439 136 H 7 X 0.001151 -0.001569 0.001971 -0.009554 0.012672 137 H 7 Y -0.002921 0.018549 -0.009853 0.019363 -0.003779 138 H 7 Z -0.014346 -0.008293 0.003282 -0.007424 -0.000749 139 H 8 S -0.014245 -0.030030 -0.006997 -0.021240 0.026712 140 H 8 S -0.044664 -0.015795 -0.058518 -0.067631 0.138766 141 H 8 S 0.095429 -1.087573 -1.008059 -1.701271 0.300439 142 H 8 X -0.001151 -0.001569 -0.001971 -0.009554 -0.012672 143 H 8 Y -0.002921 -0.018549 -0.009853 -0.019363 -0.003779 144 H 8 Z -0.014346 0.008293 0.003282 0.007424 -0.000749 145 NI 9 S -0.000014 0.000000 0.000050 0.000000 0.000527 146 NI 9 S -0.000020 0.000000 0.000074 0.000000 0.000634 147 NI 9 S -0.000100 0.000000 0.000360 0.000000 0.004645 148 NI 9 S -0.000069 0.000000 0.000249 0.000000 0.003255 149 NI 9 S -0.000221 0.000000 0.000750 0.000000 0.014928 150 NI 9 S 0.000290 0.000000 -0.001072 0.000000 -0.011336 151 NI 9 S 0.001007 0.000000 -0.003381 0.000000 -0.059277 152 NI 9 S -0.035011 0.000000 0.104294 0.000000 1.318461 153 NI 9 S 0.169228 0.000000 -0.505606 0.000000 -6.464811 154 NI 9 S -0.185897 0.000000 0.547856 0.000000 6.904574 155 NI 9 X 0.000000 0.000087 0.000000 -0.000179 0.000000 156 NI 9 Y -0.000514 0.000000 -0.000380 0.000000 -0.000366 157 NI 9 Z -0.000857 0.000000 0.001434 0.000000 0.001508 158 NI 9 X 0.000000 0.000121 0.000000 -0.000237 0.000000 159 NI 9 Y -0.000717 0.000000 -0.000522 0.000000 -0.000454 160 NI 9 Z -0.001189 0.000000 0.001972 0.000000 0.001873 161 NI 9 X 0.000000 0.000018 0.000000 -0.000067 0.000000 162 NI 9 Y -0.000090 0.000000 -0.000089 0.000000 -0.000229 163 NI 9 Z -0.000167 0.000000 0.000330 0.000000 0.000921 164 NI 9 X 0.000000 -0.000204 0.000000 0.000505 0.000000 165 NI 9 Y 0.001161 0.000000 0.000924 0.000000 0.001293 166 NI 9 Z 0.001982 0.000000 -0.003463 0.000000 -0.005247 167 NI 9 X 0.000000 -0.000504 0.000000 0.000812 0.000000 168 NI 9 Y 0.003084 0.000000 0.002163 0.000000 0.001030 169 NI 9 Z 0.005031 0.000000 -0.008068 0.000000 -0.004237 170 NI 9 X 0.000000 0.000143 0.000000 0.000282 0.000000 171 NI 9 Y -0.001088 0.000000 -0.000635 0.000000 0.002132 172 NI 9 Z -0.001596 0.000000 0.001826 0.000000 -0.009175 173 NI 9 X 0.000000 -0.000417 0.000000 -0.000548 0.000000 174 NI 9 Y 0.002942 0.000000 0.001509 0.000000 -0.005414 175 NI 9 Z 0.004405 0.000000 -0.005044 0.000000 0.022647 176 NI 9 X 0.000000 0.003645 0.000000 -0.005780 0.000000 177 NI 9 Y -0.022042 0.000000 -0.015194 0.000000 -0.006169 178 NI 9 Z -0.036104 0.000000 0.057332 0.000000 0.025509 179 NI 9 XX -0.001948 0.000000 0.007106 0.000000 0.108009 180 NI 9 YY -0.002057 0.000000 0.007373 0.000000 0.108964 181 NI 9 ZZ -0.001924 0.000000 0.006507 0.000000 0.103994 182 NI 9 XY 0.000000 -0.000008 0.000000 -0.000036 0.000000 183 NI 9 XZ 0.000000 0.000036 0.000000 0.000206 0.000000 184 NI 9 YZ 0.000332 0.000000 -0.000153 0.000000 0.000030 185 NI 9 XX -0.014972 0.000000 0.045939 0.000000 0.605906 186 NI 9 YY -0.015037 0.000000 0.046075 0.000000 0.606232 187 NI 9 ZZ -0.014920 0.000000 0.045348 0.000000 0.601730 188 NI 9 XY 0.000000 -0.000007 0.000000 -0.000036 0.000000 189 NI 9 XZ 0.000000 0.000031 0.000000 0.000191 0.000000 190 NI 9 YZ 0.000246 0.000000 -0.000032 0.000000 0.000484 191 NI 9 XX 0.046754 0.000000 -0.137955 0.000000 -1.717611 192 NI 9 YY 0.046754 0.000000 -0.137865 0.000000 -1.716257 193 NI 9 ZZ 0.046575 0.000000 -0.136584 0.000000 -1.705435 194 NI 9 XY 0.000000 0.000013 0.000000 0.000093 0.000000 195 NI 9 XZ 0.000000 -0.000058 0.000000 -0.000398 0.000000 196 NI 9 YZ -0.000266 0.000000 -0.000418 0.000000 -0.004190 **** BETA SET **** 1 2 3 4 5 -299.7209 -35.6459 -31.0910 -31.0652 -31.0632 A' A' A' A' A'' 1 O 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 1 S 0.000000 0.000001 -0.000001 0.000001 0.000000 3 O 1 S -0.000001 -0.000041 0.000032 -0.000031 0.000000 4 O 1 S 0.000002 0.000088 -0.000069 0.000067 0.000000 5 O 1 S -0.000001 -0.000024 0.000019 -0.000019 0.000000 6 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 1 Y 0.000000 -0.000001 0.000002 -0.000002 0.000000 11 O 1 Z 0.000000 -0.000003 -0.000001 -0.000001 0.000000 12 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000001 13 O 1 Y 0.000000 -0.000002 0.000000 -0.000001 0.000000 14 O 1 Z 0.000000 0.000004 0.000001 0.000001 0.000000 15 O 1 XX -0.000001 -0.000021 0.000016 -0.000016 0.000000 16 O 1 YY -0.000001 -0.000020 0.000016 -0.000016 0.000000 17 O 1 ZZ -0.000001 -0.000020 0.000016 -0.000016 0.000000 18 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 O XXX 0.000000 0.000000 0.000000 0.000000 0.000000 22 O YYY 0.000000 0.000001 -0.000001 0.000001 0.000000 23 O ZZZ 0.000000 0.000001 0.000000 0.000000 0.000000 24 O XXY 0.000000 0.000000 0.000000 0.000000 0.000000 25 O XXZ 0.000000 0.000001 0.000000 0.000000 0.000000 26 O YYX 0.000000 0.000000 0.000000 0.000000 0.000000 27 O YYZ 0.000000 0.000000 0.000000 0.000000 0.000000 28 O ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 29 O ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 2 S 0.000000 -0.000005 0.000008 -0.000007 0.000000 34 C 2 S 0.000000 0.000013 -0.000019 0.000017 0.000000 35 C 2 S 0.000000 0.000000 0.000009 -0.000006 0.000000 36 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 2 Y 0.000000 0.000001 0.000000 0.000000 0.000000 38 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 39 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.000001 40 C 2 Y 0.000000 -0.000006 0.000005 -0.000005 0.000000 41 C 2 Z 0.000000 0.000000 0.000002 0.000000 0.000000 42 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.000004 43 C 2 Y 0.000000 -0.000009 0.000009 -0.000008 0.000000 44 C 2 Z 0.000000 0.000008 -0.000012 0.000008 0.000000 45 C 2 XX 0.000000 -0.000002 0.000004 -0.000003 0.000000 46 C 2 YY 0.000000 -0.000003 0.000004 -0.000004 0.000000 47 C 2 ZZ 0.000000 -0.000003 0.000004 -0.000003 0.000000 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 51 C XXX 0.000000 0.000000 0.000000 0.000000 0.000000 52 C YYY 0.000000 0.000002 -0.000001 0.000001 0.000000 53 C ZZZ 0.000000 0.000001 -0.000001 0.000000 0.000000 54 C XXY 0.000000 0.000001 0.000000 0.000000 0.000000 55 C XXZ 0.000000 0.000000 0.000000 0.000000 0.000000 56 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 57 C YYZ 0.000000 0.000000 0.000000 0.000000 0.000000 58 C ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 59 C ZZY 0.000000 0.000001 0.000000 0.000000 0.000000 60 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 62 N 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 63 N 3 S 0.000000 0.000006 -0.000011 0.000009 -0.000004 64 N 3 S 0.000000 -0.000013 0.000024 -0.000019 0.000009 65 N 3 S 0.000000 0.000007 -0.000011 0.000009 -0.000004 66 N 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 67 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 68 N 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 69 N 3 X 0.000000 0.000000 0.000001 0.000000 0.000000 70 N 3 Y 0.000000 0.000000 -0.000001 0.000000 -0.000001 71 N 3 Z 0.000000 0.000002 -0.000003 0.000002 0.000000 72 N 3 X 0.000000 0.000003 -0.000004 0.000003 -0.000001 73 N 3 Y 0.000000 0.000003 -0.000002 0.000002 0.000002 74 N 3 Z 0.000000 -0.000003 0.000004 -0.000003 -0.000001 75 N 3 XX 0.000000 0.000003 -0.000005 0.000004 -0.000002 76 N 3 YY 0.000000 0.000003 -0.000006 0.000005 -0.000002 77 N 3 ZZ 0.000000 0.000003 -0.000005 0.000004 -0.000002 78 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 79 N 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 81 N XXX 0.000000 0.000000 0.000000 0.000000 0.000000 82 N YYY 0.000000 0.000000 0.000000 0.000000 0.000000 83 N ZZZ 0.000000 -0.000001 0.000001 -0.000001 0.000000 84 N XXY 0.000000 0.000000 0.000000 0.000000 0.000000 85 N XXZ 0.000000 0.000000 0.000000 0.000000 0.000000 86 N YYX 0.000000 0.000000 0.000000 0.000000 0.000000 87 N YYZ 0.000000 0.000000 0.000001 0.000000 0.000000 88 N ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 89 N ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 90 N XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 91 N 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 92 N 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 93 N 4 S 0.000000 0.000006 -0.000011 0.000009 0.000004 94 N 4 S 0.000000 -0.000013 0.000024 -0.000019 -0.000009 95 N 4 S 0.000000 0.000007 -0.000011 0.000009 0.000004 96 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 97 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000 98 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 99 N 4 X 0.000000 0.000000 -0.000001 0.000000 0.000000 100 N 4 Y 0.000000 0.000000 -0.000001 0.000000 0.000001 101 N 4 Z 0.000000 0.000002 -0.000003 0.000002 0.000000 102 N 4 X 0.000000 -0.000003 0.000004 -0.000003 -0.000001 103 N 4 Y 0.000000 0.000003 -0.000002 0.000002 -0.000002 104 N 4 Z 0.000000 -0.000003 0.000004 -0.000003 0.000001 105 N 4 XX 0.000000 0.000003 -0.000005 0.000004 0.000002 106 N 4 YY 0.000000 0.000003 -0.000006 0.000005 0.000002 107 N 4 ZZ 0.000000 0.000003 -0.000005 0.000004 0.000002 108 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000 109 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 110 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 111 N XXX 0.000000 0.000000 0.000000 0.000000 0.000000 112 N YYY 0.000000 0.000000 0.000000 0.000000 0.000000 113 N ZZZ 0.000000 -0.000001 0.000001 -0.000001 0.000000 114 N XXY 0.000000 0.000000 0.000000 0.000000 0.000000 115 N XXZ 0.000000 0.000000 0.000000 0.000000 0.000000 116 N YYX 0.000000 0.000000 0.000000 0.000000 0.000000 117 N YYZ 0.000000 0.000000 0.000001 0.000000 0.000000 118 N ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 119 N ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 120 N XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 121 H 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 122 H 5 S 0.000000 0.000001 -0.000001 0.000001 0.000001 123 H 5 S 0.000000 0.000001 -0.000001 0.000001 -0.000001 124 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 125 H 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000 126 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 127 H 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 128 H 6 S 0.000000 0.000001 -0.000001 0.000001 -0.000001 129 H 6 S 0.000000 0.000001 -0.000001 0.000001 0.000001 130 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 131 H 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000 132 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 133 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 134 H 7 S 0.000000 -0.000002 0.000003 -0.000003 0.000000 135 H 7 S 0.000000 0.000000 -0.000001 0.000001 -0.000001 136 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000 137 H 7 Y 0.000000 0.000000 0.000000 0.000000 0.000000 138 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000 139 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 140 H 8 S 0.000000 -0.000002 0.000003 -0.000003 0.000000 141 H 8 S 0.000000 0.000000 -0.000001 0.000001 0.000001 142 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000 143 H 8 Y 0.000000 0.000000 0.000000 0.000000 0.000000 144 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000 145 NI 9 S 0.199248 -0.064201 -0.000001 0.000001 0.000000 146 NI 9 S 0.325594 -0.128947 -0.000002 0.000002 0.000000 147 NI 9 S 0.404093 -0.219486 -0.000003 0.000004 0.000000 148 NI 9 S 0.194056 -0.113039 -0.000001 0.000002 0.000000 149 NI 9 S 0.013089 0.530251 0.000007 -0.000011 0.000000 150 NI 9 S -0.002349 0.585425 0.000006 -0.000009 0.000000 151 NI 9 S 0.001426 0.078054 0.000001 -0.000001 0.000000 152 NI 9 S 0.000298 -0.004312 0.000003 -0.000002 0.000000 153 NI 9 S -0.000107 -0.005741 -0.000011 0.000008 0.000000 154 NI 9 S -0.000366 -0.013948 0.000013 -0.000010 0.000000 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.380068 156 NI 9 Y 0.000000 0.000001 0.290976 0.244316 0.000000 157 NI 9 Z 0.000000 0.000007 -0.244190 0.291126 0.000000 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.431216 159 NI 9 Y 0.000000 0.000001 0.330184 0.277198 0.000000 160 NI 9 Z 0.000000 0.000008 -0.277094 0.330309 0.000000 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.296388 162 NI 9 Y 0.000000 0.000001 0.227338 0.190534 0.000000 163 NI 9 Z 0.000000 0.000008 -0.190784 0.227040 0.000000 164 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.051905 165 NI 9 Y 0.000000 0.000000 0.039772 0.033375 0.000000 166 NI 9 Z 0.000000 0.000001 -0.033377 0.039770 0.000000 167 NI 9 X 0.000000 0.000000 0.000000 0.000000 -0.003483 168 NI 9 Y 0.000000 0.000000 -0.002705 -0.002241 0.000000 169 NI 9 Z 0.000000 0.000000 0.002270 -0.002671 0.000000 170 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.001811 171 NI 9 Y 0.000000 0.000000 0.001396 0.001164 0.000000 172 NI 9 Z 0.000000 0.000000 -0.001172 0.001387 0.000000 173 NI 9 X 0.000000 0.000000 0.000000 0.000000 -0.000774 174 NI 9 Y 0.000000 0.000000 -0.000584 -0.000499 0.000000 175 NI 9 Z 0.000000 0.000000 0.000490 -0.000595 0.000000 176 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000249 177 NI 9 Y 0.000000 0.000000 0.000193 0.000160 0.000000 178 NI 9 Z 0.000000 0.000000 -0.000162 0.000190 0.000000 179 NI 9 XX -0.000491 -0.009559 0.000000 -0.000001 0.000000 180 NI 9 YY -0.000490 -0.009027 0.000001 0.000000 0.000000 181 NI 9 ZZ -0.000490 -0.009169 -0.000002 0.000002 0.000000 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000002 184 NI 9 YZ -0.000001 -0.000462 0.000001 0.000001 0.000000 185 NI 9 XX 0.000115 0.006075 0.000000 0.000000 0.000000 186 NI 9 YY 0.000114 0.005854 0.000000 0.000000 0.000000 187 NI 9 ZZ 0.000114 0.005913 0.000001 -0.000001 0.000000 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 -0.000001 190 NI 9 YZ 0.000001 0.000192 -0.000001 0.000000 0.000000 191 NI 9 XX 0.000108 0.004066 -0.000003 0.000002 0.000000 192 NI 9 YY 0.000108 0.004139 -0.000003 0.000002 0.000000 193 NI 9 ZZ 0.000108 0.004119 -0.000004 0.000003 0.000000 194 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 196 NI 9 YZ 0.000000 -0.000064 0.000000 0.000000 0.000000 6 7 8 9 10 -19.0823 -14.3399 -14.3399 -10.3030 -3.8956 A' A'' A' A' A' 1 O 1 S 0.549031 0.000000 -0.000003 -0.000108 0.000000 2 O 1 S 0.473077 0.000000 0.000029 -0.000105 -0.000002 3 O 1 S 0.048391 0.000000 -0.001298 0.000306 0.000055 4 O 1 S 0.026917 0.000000 0.002586 -0.000234 -0.000119 5 O 1 S 0.001310 0.000000 -0.000360 -0.000664 0.000037 6 O 1 X 0.000000 0.000010 0.000000 0.000000 0.000000 7 O 1 Y 0.001215 0.000000 -0.000071 0.000400 0.000000 8 O 1 Z -0.000741 0.000000 0.000044 -0.000245 0.000000 9 O 1 X 0.000000 0.000009 0.000000 0.000000 0.000000 10 O 1 Y 0.000172 0.000000 0.000087 -0.000404 0.000002 11 O 1 Z -0.000105 0.000000 -0.000073 0.000257 0.000004 12 O 1 X 0.000000 -0.000232 0.000000 0.000000 0.000000 13 O 1 Y 0.000425 0.000000 -0.000094 -0.000245 0.000003 14 O 1 Z -0.000261 0.000000 0.000059 0.000131 -0.000006 15 O 1 XX -0.011009 0.000000 -0.000608 0.000041 0.000027 16 O 1 YY -0.011902 0.000000 -0.000804 0.000577 0.000027 17 O 1 ZZ -0.011360 0.000000 -0.000736 0.000297 0.000027 18 O 1 XY 0.000000 -0.000035 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000022 0.000000 0.000000 0.000000 20 O 1 YZ 0.000610 0.000000 0.000068 -0.000316 0.000000 21 O XXX 0.000000 -0.000019 0.000000 0.000000 0.000000 22 O YYY -0.001567 0.000000 -0.000160 0.000448 -0.000001 23 O ZZZ 0.000825 0.000000 0.000094 -0.000290 -0.000001 24 O XXY -0.000523 0.000000 0.000034 0.000137 0.000000 25 O XXZ 0.000319 0.000000 -0.000018 -0.000086 -0.000001 26 O YYX 0.000000 -0.000037 0.000000 0.000000 0.000000 27 O YYZ 0.000617 0.000000 0.000054 -0.000102 0.000000 28 O ZZX 0.000000 -0.000042 0.000000 0.000000 0.000000 29 O ZZY -0.000720 0.000000 -0.000071 0.000198 0.000000 30 O XYZ 0.000000 -0.000002 0.000000 0.000000 0.000000 31 C 2 S -0.000001 0.000000 -0.000022 0.575767 0.000000 32 C 2 S 0.000034 0.000000 0.000177 0.446895 0.000000 33 C 2 S -0.000053 0.000000 -0.000175 0.040491 0.000006 34 C 2 S -0.000216 0.000000 -0.000499 0.051115 -0.000015 35 C 2 S -0.001020 0.000000 -0.000193 -0.004984 -0.000002 36 C 2 X 0.000000 -0.000162 0.000000 0.000000 0.000000 37 C 2 Y -0.000313 0.000000 0.000063 0.000298 -0.000001 38 C 2 Z 0.000190 0.000000 -0.000049 -0.000274 0.000000 39 C 2 X 0.000000 0.000978 0.000000 0.000000 0.000000 40 C 2 Y 0.000685 0.000000 -0.000142 -0.000022 0.000010 41 C 2 Z -0.000412 0.000000 0.000146 -0.000003 0.000000 42 C 2 X 0.000000 0.000791 0.000000 0.000000 0.000000 43 C 2 Y 0.000239 0.000000 -0.000042 -0.000407 0.000014 44 C 2 Z -0.000134 0.000000 0.000022 0.000305 -0.000015 45 C 2 XX -0.000073 0.000000 0.001727 -0.018103 0.000003 46 C 2 YY 0.001638 0.000000 0.000594 -0.017560 0.000003 47 C 2 ZZ 0.000510 0.000000 0.000196 -0.017407 0.000003 48 C 2 XY 0.000000 -0.001067 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000661 0.000000 0.000000 0.000000 50 C 2 YZ -0.001274 0.000000 -0.000472 0.000210 0.000000 51 C XXX 0.000000 -0.001198 0.000000 0.000000 0.000000 52 C YYY -0.001263 0.000000 -0.000090 -0.000002 -0.000002 53 C ZZZ 0.000203 0.000000 0.000044 0.000107 -0.000001 54 C XXY 0.000240 0.000000 0.001230 -0.000761 -0.000001 55 C XXZ -0.000145 0.000000 -0.000763 0.000522 0.000000 56 C YYX 0.000000 -0.000510 0.000000 0.000000 0.000000 57 C YYZ 0.001142 0.000000 0.000014 -0.000050 0.000000 58 C ZZX 0.000000 -0.000176 0.000000 0.000000 0.000000 59 C ZZY -0.000638 0.000000 -0.000045 -0.000005 -0.000001 60 C XYZ 0.000000 0.000408 0.000000 0.000000 0.000000 61 N 3 S -0.000001 0.394357 0.394354 -0.000065 0.000000 62 N 3 S 0.000003 0.327681 0.327708 -0.000043 0.000000 63 N 3 S -0.000070 0.034083 0.033225 0.001084 -0.000007 64 N 3 S 0.000082 0.023373 0.025220 -0.002498 0.000015 65 N 3 S -0.000070 0.000223 -0.000771 0.000468 -0.000011 66 N 3 X -0.000031 -0.000041 -0.000059 0.000332 0.000000 67 N 3 Y 0.000019 0.000218 0.000258 -0.000177 0.000000 68 N 3 Z -0.000013 0.000239 0.000218 0.000114 0.000000 69 N 3 X -0.000070 0.000505 0.000264 -0.000885 -0.000001 70 N 3 Y 0.000047 -0.000106 -0.000251 0.000475 -0.000001 71 N 3 Z -0.000019 0.000170 0.000212 -0.000248 -0.000003 72 N 3 X 0.000009 0.000294 0.000028 0.000508 -0.000005 73 N 3 Y -0.000139 -0.000321 -0.000084 -0.000250 -0.000005 74 N 3 Z 0.000067 0.000158 0.000027 0.000072 0.000006 75 N 3 XX -0.000124 -0.009635 -0.010056 0.001237 -0.000003 76 N 3 YY -0.000023 -0.009262 -0.009742 0.000706 -0.000003 77 N 3 ZZ -0.000031 -0.009012 -0.009441 0.000614 -0.000003 78 N 3 XY 0.000041 0.000195 0.000303 -0.000473 0.000000 79 N 3 XZ -0.000027 -0.000096 -0.000179 0.000309 0.000000 80 N 3 YZ -0.000010 0.000242 0.000293 -0.000141 0.000000 81 N XXX -0.000038 -0.000516 -0.000434 0.000646 0.000000 82 N YYY -0.000077 -0.000164 -0.000081 -0.000259 0.000000 83 N ZZZ 0.000026 -0.000205 -0.000281 0.000135 0.000001 84 N XXY 0.000067 0.000351 0.000434 -0.000361 0.000000 85 N XXZ -0.000044 -0.000375 -0.000423 0.000229 0.000000 86 N YYX 0.000005 -0.000192 -0.000225 0.000293 0.000000 87 N YYZ 0.000032 -0.000049 -0.000027 0.000084 0.000001 88 N ZZX -0.000023 -0.000159 -0.000142 0.000226 0.000000 89 N ZZY -0.000030 0.000004 0.000043 -0.000108 0.000000 90 N XYZ -0.000024 0.000027 0.000087 -0.000101 0.000000 91 N 4 S -0.000001 -0.394357 0.394354 -0.000065 0.000000 92 N 4 S 0.000003 -0.327681 0.327708 -0.000043 0.000000 93 N 4 S -0.000070 -0.034083 0.033225 0.001084 -0.000007 94 N 4 S 0.000082 -0.023373 0.025220 -0.002498 0.000015 95 N 4 S -0.000070 -0.000223 -0.000771 0.000468 -0.000011 96 N 4 X 0.000031 -0.000041 0.000059 -0.000332 0.000000 97 N 4 Y 0.000019 -0.000218 0.000258 -0.000177 0.000000 98 N 4 Z -0.000013 -0.000239 0.000218 0.000114 0.000000 99 N 4 X 0.000070 0.000505 -0.000264 0.000885 0.000001 100 N 4 Y 0.000047 0.000106 -0.000251 0.000475 -0.000001 101 N 4 Z -0.000019 -0.000170 0.000212 -0.000248 -0.000003 102 N 4 X -0.000009 0.000294 -0.000028 -0.000508 0.000005 103 N 4 Y -0.000139 0.000321 -0.000084 -0.000250 -0.000005 104 N 4 Z 0.000067 -0.000158 0.000027 0.000072 0.000006 105 N 4 XX -0.000124 0.009635 -0.010056 0.001237 -0.000003 106 N 4 YY -0.000023 0.009262 -0.009742 0.000706 -0.000003 107 N 4 ZZ -0.000031 0.009012 -0.009441 0.000614 -0.000003 108 N 4 XY -0.000041 0.000195 -0.000303 0.000473 0.000000 109 N 4 XZ 0.000027 -0.000096 0.000179 -0.000309 0.000000 110 N 4 YZ -0.000010 -0.000242 0.000293 -0.000141 0.000000 111 N XXX 0.000038 -0.000516 0.000434 -0.000646 0.000000 112 N YYY -0.000077 0.000164 -0.000081 -0.000259 0.000000 113 N ZZZ 0.000026 0.000205 -0.000281 0.000135 0.000001 114 N XXY 0.000067 -0.000351 0.000434 -0.000361 0.000000 115 N XXZ -0.000044 0.000375 -0.000423 0.000229 0.000000 116 N YYX -0.000005 -0.000192 0.000225 -0.000293 0.000000 117 N YYZ 0.000032 0.000049 -0.000027 0.000084 0.000001 118 N ZZX 0.000023 -0.000159 0.000142 -0.000226 0.000000 119 N ZZY -0.000030 -0.000004 0.000043 -0.000108 0.000000 120 N XYZ 0.000024 0.000027 -0.000087 0.000101 0.000000 121 H 5 S 0.000032 0.000331 0.000315 0.000046 0.000000 122 H 5 S -0.000044 0.000178 0.000128 -0.000154 -0.000001 123 H 5 S 0.000050 0.000195 0.000001 0.000371 -0.000001 124 H 5 X 0.000016 0.000399 0.000353 -0.000020 0.000000 125 H 5 Y -0.000004 0.000187 0.000198 -0.000023 0.000000 126 H 5 Z -0.000002 -0.000170 -0.000162 0.000026 0.000000 127 H 6 S 0.000032 -0.000331 0.000315 0.000046 0.000000 128 H 6 S -0.000044 -0.000178 0.000128 -0.000154 -0.000001 129 H 6 S 0.000050 -0.000195 0.000001 0.000371 -0.000001 130 H 6 X -0.000016 0.000399 -0.000353 0.000020 0.000000 131 H 6 Y -0.000004 -0.000187 0.000198 -0.000023 0.000000 132 H 6 Z -0.000002 0.000170 -0.000162 0.000026 0.000000 133 H 7 S 0.000025 0.000311 0.000325 0.000046 0.000000 134 H 7 S 0.000026 0.000154 0.000297 -0.000098 0.000004 135 H 7 S 0.000036 0.000229 0.000039 0.000331 0.000000 136 H 7 X -0.000018 -0.000030 0.000032 0.000027 0.000000 137 H 7 Y -0.000015 -0.000402 -0.000427 -0.000005 0.000000 138 H 7 Z 0.000003 0.000175 0.000183 0.000014 0.000000 139 H 8 S 0.000025 -0.000311 0.000325 0.000046 0.000000 140 H 8 S 0.000026 -0.000154 0.000297 -0.000098 0.000004 141 H 8 S 0.000036 -0.000229 0.000039 0.000331 0.000000 142 H 8 X 0.000018 -0.000030 -0.000032 -0.000027 0.000000 143 H 8 Y -0.000015 0.000402 -0.000427 -0.000005 0.000000 144 H 8 Z 0.000003 -0.000175 0.000183 0.000014 0.000000 145 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.024450 146 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.050878 147 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.087927 148 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.055461 149 NI 9 S -0.000003 0.000000 0.000000 0.000001 -0.330136 150 NI 9 S 0.000000 0.000000 0.000000 0.000000 -0.467723 151 NI 9 S 0.000010 0.000000 -0.000001 -0.000003 0.646653 152 NI 9 S 0.000102 0.000000 -0.000014 -0.000061 0.528248 153 NI 9 S -0.000387 0.000000 0.000057 0.000259 0.049640 154 NI 9 S 0.000474 0.000000 -0.000070 -0.000308 0.031326 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 156 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000005 157 NI 9 Z 0.000000 0.000000 0.000000 0.000000 -0.000010 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 159 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000006 160 NI 9 Z 0.000000 0.000000 0.000000 0.000000 -0.000013 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 162 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000003 163 NI 9 Z 0.000001 0.000000 0.000000 0.000000 -0.000009 164 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 165 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000011 166 NI 9 Z -0.000002 0.000000 0.000000 0.000001 0.000036 167 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 168 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000016 169 NI 9 Z 0.000004 0.000000 -0.000001 -0.000002 0.000030 170 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 171 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000012 172 NI 9 Z -0.000006 0.000000 0.000001 0.000004 -0.000003 173 NI 9 X 0.000000 0.000001 0.000000 0.000000 0.000000 174 NI 9 Y -0.000001 0.000000 0.000000 0.000000 0.000004 175 NI 9 Z 0.000009 0.000000 -0.000001 -0.000006 0.000014 176 NI 9 X 0.000000 -0.000001 0.000000 0.000000 0.000000 177 NI 9 Y 0.000001 0.000000 0.000000 0.000000 -0.000001 178 NI 9 Z -0.000007 0.000000 0.000001 0.000005 -0.000002 179 NI 9 XX -0.000013 0.000000 0.000002 0.000004 0.020137 180 NI 9 YY -0.000013 0.000000 0.000002 0.000004 0.025374 181 NI 9 ZZ -0.000013 0.000000 0.000002 0.000004 0.024172 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 184 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 -0.003873 185 NI 9 XX 0.000024 0.000000 -0.000004 -0.000019 -0.012063 186 NI 9 YY 0.000024 0.000000 -0.000004 -0.000019 -0.012093 187 NI 9 ZZ 0.000024 0.000000 -0.000004 -0.000018 -0.011986 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 190 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 0.000403 191 NI 9 XX -0.000121 0.000000 0.000018 0.000078 -0.009490 192 NI 9 YY -0.000121 0.000000 0.000018 0.000078 -0.009405 193 NI 9 ZZ -0.000120 0.000000 0.000018 0.000077 -0.009454 194 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 196 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 -0.000156 11 12 13 14 15 -2.5064 -2.4795 -2.4751 -1.0461 -0.9234 A' A' A'' A' A' 1 O 1 S 0.000000 0.000000 0.000000 -0.092383 -0.065592 2 O 1 S -0.000002 0.000003 0.000000 -0.154191 -0.109597 3 O 1 S 0.000090 -0.000090 0.000000 0.031055 0.010723 4 O 1 S -0.000197 0.000195 0.000000 0.447908 0.351889 5 O 1 S 0.000065 -0.000066 0.000000 0.200274 0.141368 6 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 Y -0.000001 0.000001 0.000000 0.101024 0.052281 8 O 1 Z 0.000000 0.000000 0.000000 -0.061619 -0.031825 9 O 1 X 0.000000 0.000000 -0.000001 0.000000 0.000000 10 O 1 Y 0.000007 -0.000006 0.000000 0.046191 0.021600 11 O 1 Z -0.000005 0.000000 0.000000 -0.028007 -0.013319 12 O 1 X 0.000000 0.000000 0.000004 0.000000 0.000000 13 O 1 Y -0.000002 -0.000001 0.000000 0.007277 -0.004378 14 O 1 Z 0.000006 0.000002 0.000000 -0.004595 0.003161 15 O 1 XX 0.000045 -0.000045 0.000000 -0.022166 -0.020908 16 O 1 YY 0.000045 -0.000045 0.000000 -0.008082 -0.012877 17 O 1 ZZ 0.000045 -0.000045 0.000000 -0.016506 -0.017045 18 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 YZ 0.000000 0.000000 0.000000 -0.009516 -0.004681 21 O XXX 0.000000 0.000000 0.000000 0.000000 0.000000 22 O YYY -0.000001 0.000001 0.000000 0.003674 0.003130 23 O ZZZ 0.000001 0.000000 0.000000 -0.000244 -0.000874 24 O XXY -0.000001 0.000001 0.000000 -0.000598 -0.000058 25 O XXZ 0.000000 0.000000 0.000000 0.000356 0.000060 26 O YYX 0.000000 0.000000 0.000000 0.000000 0.000000 27 O YYZ 0.000000 0.000000 0.000000 -0.003946 -0.002226 28 O ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 29 O ZZY -0.000001 0.000001 0.000000 0.001929 0.001529 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000000 0.000000 0.000000 -0.082845 0.019014 32 C 2 S 0.000000 0.000000 0.000000 -0.126178 0.029169 33 C 2 S 0.000032 -0.000027 0.000000 0.068206 -0.009381 34 C 2 S -0.000080 0.000067 0.000000 0.269385 -0.079229 35 C 2 S 0.000050 -0.000033 0.000000 0.044717 0.005192 36 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 2 Y -0.000001 0.000001 0.000000 -0.085926 -0.168241 38 C 2 Z -0.000001 0.000000 0.000000 0.051697 0.102724 39 C 2 X 0.000000 0.000000 -0.000004 0.000000 0.000000 40 C 2 Y 0.000016 -0.000018 0.000000 -0.026089 -0.070573 41 C 2 Z 0.000007 -0.000001 0.000000 0.016928 0.043054 42 C 2 X 0.000000 0.000000 -0.000020 0.000000 0.000000 43 C 2 Y 0.000040 -0.000038 0.000000 -0.010390 -0.004672 44 C 2 Z -0.000053 0.000038 0.000000 0.006656 0.003006 45 C 2 XX 0.000015 -0.000013 0.000000 0.007640 -0.017821 46 C 2 YY 0.000016 -0.000014 0.000000 0.023324 0.011865 47 C 2 ZZ 0.000015 -0.000013 0.000000 0.002678 0.006602 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 2 YZ 0.000000 0.000000 0.000000 -0.023202 -0.005897 51 C XXX 0.000000 0.000000 0.000001 0.000000 0.000000 52 C YYY -0.000002 0.000002 0.000000 -0.002176 0.002319 53 C ZZZ -0.000003 0.000002 0.000000 -0.001743 -0.004415 54 C XXY -0.000001 0.000001 0.000000 0.007219 0.000555 55 C XXZ -0.000001 0.000000 0.000000 -0.004650 -0.000161 56 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 57 C YYZ -0.000002 0.000001 0.000000 0.004657 0.003469 58 C ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 59 C ZZY -0.000001 0.000001 0.000000 -0.001321 0.000732 60 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 3 S 0.000000 0.000000 0.000000 -0.035629 0.070103 62 N 3 S 0.000001 -0.000001 0.000000 -0.057533 0.113678 63 N 3 S -0.000039 0.000031 -0.000014 0.016683 -0.032840 64 N 3 S 0.000089 -0.000071 0.000032 0.148475 -0.303491 65 N 3 S -0.000048 0.000040 -0.000016 0.077925 -0.155100 66 N 3 X 0.000000 0.000000 0.000000 0.026511 -0.028820 67 N 3 Y 0.000000 0.000000 0.000000 -0.017296 -0.012397 68 N 3 Z 0.000001 -0.000001 0.000000 0.016445 -0.007719 69 N 3 X 0.000003 -0.000001 0.000000 0.016721 -0.012327 70 N 3 Y -0.000003 0.000002 -0.000002 -0.007983 -0.009359 71 N 3 Z -0.000010 0.000006 0.000001 0.008839 -0.003843 72 N 3 X -0.000020 0.000016 -0.000002 0.007834 -0.003532 73 N 3 Y -0.000008 0.000009 0.000009 0.000849 -0.003176 74 N 3 Z 0.000019 -0.000013 -0.000005 0.000250 -0.000568 75 N 3 XX -0.000019 0.000015 -0.000007 0.000777 -0.005288 76 N 3 YY -0.000020 0.000016 -0.000007 -0.000397 0.001996 77 N 3 ZZ -0.000020 0.000016 -0.000007 -0.004264 0.008722 78 N 3 XY 0.000000 0.000000 0.000000 -0.002086 0.000368 79 N 3 XZ 0.000000 0.000000 0.000000 0.001192 0.000223 80 N 3 YZ 0.000000 0.000000 0.000000 -0.003988 0.005056 81 N XXX -0.000001 0.000000 0.000000 -0.001160 -0.003067 82 N YYY 0.000000 0.000001 0.000001 0.000817 -0.002211 83 N ZZZ 0.000003 -0.000002 0.000000 -0.000399 -0.000433 84 N XXY 0.000000 0.000000 0.000000 -0.000979 0.002316 85 N XXZ 0.000001 -0.000001 0.000000 0.000810 -0.002201 86 N YYX 0.000000 0.000000 0.000000 0.000318 0.000392 87 N YYZ 0.000002 -0.000001 0.000000 0.000231 0.001614 88 N ZZX 0.000000 0.000000 0.000000 -0.000646 0.000485 89 N ZZY 0.000000 0.000000 0.000000 -0.000210 -0.000002 90 N XYZ 0.000000 0.000000 0.000000 -0.000765 -0.000328 91 N 4 S 0.000000 0.000000 0.000000 -0.035629 0.070103 92 N 4 S 0.000001 -0.000001 0.000000 -0.057533 0.113678 93 N 4 S -0.000039 0.000031 0.000014 0.016683 -0.032840 94 N 4 S 0.000089 -0.000071 -0.000032 0.148475 -0.303491 95 N 4 S -0.000048 0.000040 0.000016 0.077925 -0.155100 96 N 4 X 0.000000 0.000000 0.000000 -0.026511 0.028820 97 N 4 Y 0.000000 0.000000 0.000000 -0.017296 -0.012397 98 N 4 Z 0.000001 -0.000001 0.000000 0.016445 -0.007719 99 N 4 X -0.000003 0.000001 0.000000 -0.016721 0.012327 100 N 4 Y -0.000003 0.000002 0.000002 -0.007983 -0.009359 101 N 4 Z -0.000010 0.000006 -0.000001 0.008839 -0.003843 102 N 4 X 0.000020 -0.000016 -0.000002 -0.007834 0.003532 103 N 4 Y -0.000008 0.000009 -0.000009 0.000849 -0.003176 104 N 4 Z 0.000019 -0.000013 0.000005 0.000250 -0.000568 105 N 4 XX -0.000019 0.000015 0.000007 0.000777 -0.005288 106 N 4 YY -0.000020 0.000016 0.000007 -0.000397 0.001996 107 N 4 ZZ -0.000020 0.000016 0.000007 -0.004264 0.008722 108 N 4 XY 0.000000 0.000000 0.000000 0.002086 -0.000368 109 N 4 XZ 0.000000 0.000000 0.000000 -0.001192 -0.000223 110 N 4 YZ 0.000000 0.000000 0.000000 -0.003988 0.005056 111 N XXX 0.000001 0.000000 0.000000 0.001160 0.003067 112 N YYY 0.000000 0.000001 -0.000001 0.000817 -0.002211 113 N ZZZ 0.000003 -0.000002 0.000000 -0.000399 -0.000433 114 N XXY 0.000000 0.000000 0.000000 -0.000979 0.002316 115 N XXZ 0.000001 -0.000001 0.000000 0.000810 -0.002201 116 N YYX 0.000000 0.000000 0.000000 -0.000318 -0.000392 117 N YYZ 0.000002 -0.000001 0.000000 0.000231 0.001614 118 N ZZX 0.000000 0.000000 0.000000 0.000646 -0.000485 119 N ZZY 0.000000 0.000000 0.000000 -0.000210 -0.000002 120 N XYZ 0.000000 0.000000 0.000000 0.000765 0.000328 121 H 5 S 0.000000 0.000000 0.000000 0.020124 -0.042197 122 H 5 S -0.000002 0.000003 0.000003 0.016563 -0.035574 123 H 5 S -0.000006 0.000004 -0.000003 0.002191 -0.001671 124 H 5 X 0.000000 0.000000 0.000000 0.003475 -0.005075 125 H 5 Y 0.000000 0.000000 0.000000 0.000394 -0.002582 126 H 5 Z 0.000000 0.000000 0.000000 -0.000716 0.002309 127 H 6 S 0.000000 0.000000 0.000000 0.020124 -0.042197 128 H 6 S -0.000002 0.000003 -0.000003 0.016563 -0.035574 129 H 6 S -0.000006 0.000004 0.000003 0.002191 -0.001671 130 H 6 X 0.000000 0.000000 0.000000 -0.003475 0.005075 131 H 6 Y 0.000000 0.000000 0.000000 0.000394 -0.002582 132 H 6 Z 0.000000 0.000000 0.000000 -0.000716 0.002309 133 H 7 S -0.000001 0.000001 0.000000 0.017322 -0.053510 134 H 7 S 0.000012 -0.000011 0.000000 0.011656 -0.043702 135 H 7 S -0.000004 0.000003 -0.000007 0.000794 -0.004136 136 H 7 X 0.000000 0.000000 0.000000 0.000434 -0.001777 137 H 7 Y -0.000001 0.000001 0.000000 -0.002337 0.006210 138 H 7 Z 0.000000 0.000000 0.000000 0.001022 -0.002828 139 H 8 S -0.000001 0.000001 0.000000 0.017322 -0.053510 140 H 8 S 0.000012 -0.000011 0.000000 0.011656 -0.043702 141 H 8 S -0.000004 0.000003 0.000007 0.000794 -0.004136 142 H 8 X 0.000000 0.000000 0.000000 -0.000434 0.001777 143 H 8 Y -0.000001 0.000001 0.000000 -0.002337 0.006210 144 H 8 Z 0.000000 0.000000 0.000000 0.001022 -0.002828 145 NI 9 S 0.000000 -0.000002 0.000000 0.000000 0.000000 146 NI 9 S 0.000000 -0.000003 0.000000 0.000000 0.000000 147 NI 9 S 0.000000 -0.000005 0.000000 0.000000 0.000000 148 NI 9 S 0.000000 -0.000003 0.000000 0.000000 0.000000 149 NI 9 S -0.000001 0.000024 0.000000 0.000001 0.000003 150 NI 9 S 0.000004 0.000026 0.000000 0.000000 0.000000 151 NI 9 S -0.000017 -0.000029 0.000000 -0.000006 -0.000012 152 NI 9 S 0.000038 -0.000100 0.000000 0.000545 0.000616 153 NI 9 S -0.000009 0.000034 0.000000 -0.002568 -0.002947 154 NI 9 S -0.000002 0.000029 0.000000 0.002966 0.003367 155 NI 9 X 0.000000 0.000000 -0.150688 0.000000 0.000000 156 NI 9 Y -0.115866 -0.096687 0.000000 0.000000 0.000000 157 NI 9 Z 0.096934 -0.115575 0.000000 0.000000 0.000000 158 NI 9 X 0.000000 0.000000 -0.196619 0.000000 0.000000 159 NI 9 Y -0.151068 -0.126158 0.000000 0.000000 0.000000 160 NI 9 Z 0.126384 -0.150803 0.000000 0.000000 -0.000001 161 NI 9 X 0.000000 0.000000 -0.064325 0.000000 0.000000 162 NI 9 Y -0.050134 -0.041289 0.000000 0.000000 0.000000 163 NI 9 Z 0.041944 -0.049357 0.000000 0.000001 0.000001 164 NI 9 X 0.000000 0.000000 0.362375 0.000000 0.000000 165 NI 9 Y 0.279820 0.232462 0.000000 0.000000 0.000000 166 NI 9 Z -0.234104 0.277881 0.000000 -0.000003 -0.000004 167 NI 9 X 0.000000 0.000000 0.543829 0.000000 0.000000 168 NI 9 Y 0.418583 0.349098 0.000000 0.000000 -0.000001 169 NI 9 Z -0.350188 0.417297 0.000000 0.000009 0.000010 170 NI 9 X 0.000000 0.000000 0.237349 0.000000 0.000000 171 NI 9 Y 0.178376 0.152273 0.000000 -0.000001 0.000001 172 NI 9 Z -0.149213 0.182000 0.000000 -0.000020 -0.000024 173 NI 9 X 0.000000 0.000000 0.012166 0.000000 0.000000 174 NI 9 Y 0.009769 0.007650 0.000000 0.000001 -0.000002 175 NI 9 Z -0.008165 0.009137 0.000000 0.000037 0.000045 176 NI 9 X 0.000000 0.000000 0.001658 0.000000 0.000000 177 NI 9 Y 0.001548 0.001049 0.000000 -0.000001 0.000003 178 NI 9 Z -0.001295 0.001254 0.000000 -0.000037 -0.000046 179 NI 9 XX -0.000004 0.000005 0.000000 0.000005 0.000014 180 NI 9 YY 0.000010 -0.000004 0.000000 0.000005 0.000014 181 NI 9 ZZ -0.000021 0.000018 0.000000 0.000005 0.000014 182 NI 9 XY 0.000000 0.000000 0.000006 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000018 0.000000 0.000000 184 NI 9 YZ 0.000005 0.000034 0.000000 0.000000 0.000000 185 NI 9 XX -0.000001 -0.000007 0.000000 0.000207 0.000244 186 NI 9 YY 0.000015 0.000000 0.000000 0.000207 0.000244 187 NI 9 ZZ 0.000001 -0.000011 0.000000 0.000206 0.000242 188 NI 9 XY 0.000000 0.000000 0.000011 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 -0.000004 0.000000 0.000000 190 NI 9 YZ -0.000011 0.000011 0.000000 0.000000 0.000000 191 NI 9 XX 0.000002 -0.000008 0.000000 -0.000746 -0.000845 192 NI 9 YY 0.000012 -0.000005 0.000000 -0.000746 -0.000845 193 NI 9 ZZ -0.000023 0.000008 0.000000 -0.000743 -0.000838 194 NI 9 XY 0.000000 0.000000 0.000003 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000009 0.000000 0.000000 196 NI 9 YZ 0.000010 0.000009 0.000000 0.000000 0.000000 16 17 18 19 20 -0.8858 -0.6242 -0.5612 -0.5488 -0.4808 A'' A' A'' A' A'' 1 O 1 S 0.000000 0.029110 0.000000 -0.030398 0.000000 2 O 1 S 0.000000 0.049193 0.000000 -0.051800 0.000000 3 O 1 S 0.000000 -0.006371 0.000000 0.007966 0.000000 4 O 1 S 0.000000 -0.161527 0.000000 0.165160 0.000000 5 O 1 S 0.000000 -0.092927 0.000000 0.149431 0.000000 6 O 1 X -0.024583 0.000000 0.102148 0.000000 -0.055630 7 O 1 Y 0.000000 0.028374 0.000000 -0.055878 0.000000 8 O 1 Z 0.000000 -0.022331 0.000000 0.037388 0.000000 9 O 1 X -0.011661 0.000000 0.065252 0.000000 -0.035002 10 O 1 Y 0.000000 0.018429 0.000000 -0.023518 0.000000 11 O 1 Z 0.000000 -0.014314 0.000000 0.017980 0.000000 12 O 1 X -0.002747 0.000000 0.022565 0.000000 -0.012483 13 O 1 Y 0.000000 0.013987 0.000000 -0.012401 0.000000 14 O 1 Z 0.000000 -0.012125 0.000000 0.006129 0.000000 15 O 1 XX 0.000000 0.006426 0.000000 -0.007059 0.000000 16 O 1 YY 0.000000 0.006952 0.000000 -0.009573 0.000000 17 O 1 ZZ 0.000000 0.007091 0.000000 -0.006782 0.000000 18 O 1 XY -0.003593 0.000000 0.009277 0.000000 -0.004396 19 O 1 XZ 0.002171 0.000000 -0.005740 0.000000 0.002766 20 O 1 YZ 0.000000 -0.001027 0.000000 0.003635 0.000000 21 O XXX -0.000236 0.000000 -0.000426 0.000000 0.000630 22 O YYY 0.000000 -0.001895 0.000000 -0.001955 0.000000 23 O ZZZ 0.000000 0.001014 0.000000 0.000547 0.000000 24 O XXY 0.000000 -0.000628 0.000000 -0.000651 0.000000 25 O XXZ 0.000000 0.000367 0.000000 0.000226 0.000000 26 O YYX -0.001421 0.000000 0.002469 0.000000 -0.001127 27 O YYZ 0.000000 0.000455 0.000000 0.000899 0.000000 28 O ZZX -0.000570 0.000000 0.000935 0.000000 -0.000453 29 O ZZY 0.000000 -0.000731 0.000000 -0.000985 0.000000 30 O XYZ 0.000932 0.000000 -0.001819 0.000000 0.000786 31 C 2 S 0.000000 -0.071433 0.000000 0.019183 0.000000 32 C 2 S 0.000000 -0.112146 0.000000 0.030117 0.000000 33 C 2 S 0.000000 0.048791 0.000000 -0.002431 0.000000 34 C 2 S 0.000000 0.304057 0.000000 -0.113359 0.000000 35 C 2 S 0.000000 0.076815 0.000000 -0.056254 0.000000 36 C 2 X -0.154782 0.000000 0.256323 0.000000 -0.206844 37 C 2 Y 0.000000 0.125602 0.000000 0.031696 0.000000 38 C 2 Z 0.000000 -0.093108 0.000000 -0.011109 0.000000 39 C 2 X -0.063395 0.000000 0.140287 0.000000 -0.084892 40 C 2 Y 0.000000 0.067439 0.000000 0.037821 0.000000 41 C 2 Z 0.000000 -0.043939 0.000000 -0.017452 0.000000 42 C 2 X -0.002322 0.000000 0.011114 0.000000 -0.018232 43 C 2 Y 0.000000 0.021165 0.000000 -0.033240 0.000000 44 C 2 Z 0.000000 -0.008676 0.000000 0.020860 0.000000 45 C 2 XX 0.000000 0.012525 0.000000 -0.019346 0.000000 46 C 2 YY 0.000000 0.003439 0.000000 0.018994 0.000000 47 C 2 ZZ 0.000000 -0.001267 0.000000 0.010176 0.000000 48 C 2 XY -0.013901 0.000000 0.002342 0.000000 -0.019952 49 C 2 XZ 0.008693 0.000000 -0.002836 0.000000 0.013568 50 C 2 YZ 0.000000 -0.006446 0.000000 -0.008357 0.000000 51 C XXX -0.001299 0.000000 0.000442 0.000000 0.004797 52 C YYY 0.000000 -0.005783 0.000000 -0.000562 0.000000 53 C ZZZ 0.000000 0.003567 0.000000 0.002079 0.000000 54 C XXY 0.000000 0.004492 0.000000 -0.003212 0.000000 55 C XXZ 0.000000 -0.003390 0.000000 0.001816 0.000000 56 C YYX -0.000490 0.000000 -0.003152 0.000000 -0.007311 57 C YYZ 0.000000 0.000323 0.000000 -0.002077 0.000000 58 C ZZX 0.001682 0.000000 -0.004527 0.000000 -0.001095 59 C ZZY 0.000000 -0.002183 0.000000 -0.000720 0.000000 60 C XYZ 0.002384 0.000000 -0.002262 0.000000 0.007045 61 N 3 S -0.085348 0.023075 -0.005829 0.004075 -0.007023 62 N 3 S -0.138423 0.038096 -0.009369 0.006160 -0.011855 63 N 3 S 0.031381 -0.014394 -0.010928 0.018280 0.006509 64 N 3 S 0.393481 -0.099370 0.056094 -0.066587 0.028834 65 N 3 S 0.189361 -0.086797 0.039105 -0.004112 0.030478 66 N 3 X -0.006141 0.223778 -0.079509 0.107376 0.272921 67 N 3 Y -0.001523 -0.080902 0.224979 0.210432 0.075459 68 N 3 Z 0.021003 0.022045 -0.115802 -0.117879 -0.056976 69 N 3 X -0.006770 0.132739 -0.036477 0.063678 0.168402 70 N 3 Y 0.004605 -0.045075 0.125486 0.127606 0.045154 71 N 3 Z 0.009639 0.010348 -0.063364 -0.072507 -0.032952 72 N 3 X -0.004799 0.050655 -0.029386 0.052657 0.097504 73 N 3 Y 0.004992 -0.024253 0.060582 0.061391 0.014932 74 N 3 Z 0.000233 0.005865 -0.029514 -0.034501 -0.016591 75 N 3 XX -0.003587 0.005133 -0.013469 0.004284 -0.007124 76 N 3 YY -0.003652 -0.006782 0.000158 0.018494 0.008539 77 N 3 ZZ -0.012820 -0.000788 -0.009686 0.007993 0.001185 78 N 3 XY -0.001135 -0.006288 0.004391 -0.001781 -0.008693 79 N 3 XZ -0.000760 0.007448 -0.003650 0.004172 0.010274 80 N 3 YZ -0.008114 0.004129 -0.000555 -0.001083 -0.002354 81 N XXX -0.000364 0.004545 -0.002660 0.003388 0.001053 82 N YYY 0.001646 -0.000909 0.003898 0.001105 0.000786 83 N ZZZ 0.000678 -0.000453 0.000631 0.002054 0.000372 84 N XXY -0.003196 -0.000403 0.002842 0.001629 -0.000069 85 N XXZ 0.002884 -0.000852 -0.001340 -0.001158 -0.001003 86 N YYX 0.001009 0.000069 -0.002179 0.000912 0.002167 87 N YYZ -0.000745 0.001127 -0.004583 -0.003278 -0.000988 88 N ZZX 0.000688 -0.002222 -0.000386 -0.000108 -0.001047 89 N ZZY -0.000597 0.000500 0.001102 0.000113 0.000304 90 N XYZ 0.000044 -0.001716 0.001317 -0.001723 -0.003103 91 N 4 S 0.085348 0.023075 0.005829 0.004075 0.007023 92 N 4 S 0.138423 0.038096 0.009369 0.006160 0.011855 93 N 4 S -0.031381 -0.014394 0.010928 0.018280 -0.006509 94 N 4 S -0.393481 -0.099370 -0.056094 -0.066587 -0.028834 95 N 4 S -0.189361 -0.086797 -0.039105 -0.004112 -0.030478 96 N 4 X -0.006141 -0.223778 -0.079509 -0.107376 0.272921 97 N 4 Y 0.001523 -0.080902 -0.224979 0.210432 -0.075459 98 N 4 Z -0.021003 0.022045 0.115802 -0.117879 0.056976 99 N 4 X -0.006770 -0.132739 -0.036477 -0.063678 0.168402 100 N 4 Y -0.004605 -0.045075 -0.125486 0.127606 -0.045154 101 N 4 Z -0.009639 0.010348 0.063364 -0.072507 0.032952 102 N 4 X -0.004799 -0.050655 -0.029386 -0.052657 0.097504 103 N 4 Y -0.004992 -0.024253 -0.060582 0.061391 -0.014932 104 N 4 Z -0.000233 0.005865 0.029514 -0.034501 0.016591 105 N 4 XX 0.003587 0.005133 0.013469 0.004284 0.007124 106 N 4 YY 0.003652 -0.006782 -0.000158 0.018494 -0.008539 107 N 4 ZZ 0.012820 -0.000788 0.009686 0.007993 -0.001185 108 N 4 XY -0.001135 0.006288 0.004391 0.001781 -0.008693 109 N 4 XZ -0.000760 -0.007448 -0.003650 -0.004172 0.010274 110 N 4 YZ 0.008114 0.004129 0.000555 -0.001083 0.002354 111 N XXX -0.000364 -0.004545 -0.002660 -0.003388 0.001053 112 N YYY -0.001646 -0.000909 -0.003898 0.001105 -0.000786 113 N ZZZ -0.000678 -0.000453 -0.000631 0.002054 -0.000372 114 N XXY 0.003196 -0.000403 -0.002842 0.001629 0.000069 115 N XXZ -0.002884 -0.000852 0.001340 -0.001158 0.001003 116 N YYX 0.001009 -0.000069 -0.002179 -0.000912 0.002167 117 N YYZ 0.000745 0.001127 0.004583 -0.003278 0.000988 118 N ZZX 0.000688 0.002222 -0.000386 0.000108 -0.001047 119 N ZZY 0.000597 0.000500 -0.001102 0.000113 -0.000304 120 N XYZ 0.000044 0.001716 0.001317 0.001723 -0.003103 121 H 5 S 0.067060 -0.084584 -0.018802 -0.097290 -0.130528 122 H 5 S 0.055857 -0.087431 -0.026064 -0.104410 -0.163751 123 H 5 S 0.005264 -0.021957 -0.008485 -0.016523 -0.047563 124 H 5 X 0.007774 -0.004567 -0.005914 -0.008856 -0.007751 125 H 5 Y 0.003021 -0.006578 0.005394 0.000063 -0.006126 126 H 5 Z -0.002747 0.004661 -0.002446 0.001342 0.005406 127 H 6 S -0.067060 -0.084584 0.018802 -0.097290 0.130528 128 H 6 S -0.055857 -0.087431 0.026064 -0.104410 0.163751 129 H 6 S -0.005264 -0.021957 0.008485 -0.016523 0.047563 130 H 6 X 0.007774 0.004567 -0.005914 0.008856 -0.007751 131 H 6 Y -0.003021 -0.006578 -0.005394 0.000063 0.006126 132 H 6 Z 0.002747 0.004661 0.002446 0.001342 -0.005406 133 H 7 S 0.061370 -0.061224 0.116507 0.106530 0.050204 134 H 7 S 0.050976 -0.066155 0.135715 0.129815 0.068719 135 H 7 S 0.002452 -0.017470 0.031438 0.042540 0.025167 136 H 7 X -0.000090 0.005589 -0.001702 0.005151 0.006905 137 H 7 Y -0.007060 0.005669 -0.010023 -0.008839 -0.004303 138 H 7 Z 0.003231 -0.002614 0.004044 0.003395 0.001065 139 H 8 S -0.061370 -0.061224 -0.116507 0.106530 -0.050204 140 H 8 S -0.050976 -0.066155 -0.135715 0.129815 -0.068719 141 H 8 S -0.002452 -0.017470 -0.031438 0.042540 -0.025167 142 H 8 X -0.000090 -0.005589 -0.001702 -0.005151 0.006905 143 H 8 Y 0.007060 0.005669 0.010023 -0.008839 0.004303 144 H 8 Z -0.003231 -0.002614 -0.004044 0.003395 -0.001065 145 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 146 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 147 NI 9 S 0.000000 -0.000001 0.000000 0.000001 0.000000 148 NI 9 S 0.000000 -0.000001 0.000000 0.000001 0.000000 149 NI 9 S 0.000000 -0.000009 0.000000 0.000010 0.000000 150 NI 9 S 0.000000 0.000000 0.000000 0.000001 0.000000 151 NI 9 S 0.000000 0.000031 0.000000 -0.000037 0.000000 152 NI 9 S 0.000000 -0.000662 0.000000 0.000642 0.000000 153 NI 9 S 0.000000 0.003279 0.000000 -0.003214 0.000000 154 NI 9 S 0.000000 -0.003635 0.000000 0.003527 0.000000 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 156 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000000 157 NI 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 159 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000000 160 NI 9 Z 0.000000 0.000001 0.000000 -0.000001 0.000000 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 162 NI 9 Y 0.000000 0.000000 0.000000 0.000001 0.000000 163 NI 9 Z 0.000000 -0.000002 0.000000 0.000002 0.000000 164 NI 9 X 0.000000 0.000000 0.000001 0.000000 0.000000 165 NI 9 Y 0.000000 0.000000 0.000000 -0.000001 0.000000 166 NI 9 Z 0.000000 0.000004 0.000000 -0.000004 0.000000 167 NI 9 X 0.000000 0.000000 -0.000003 0.000000 -0.000001 168 NI 9 Y 0.000000 -0.000001 0.000000 0.000003 0.000000 169 NI 9 Z 0.000000 -0.000013 0.000000 0.000013 0.000000 170 NI 9 X -0.000001 0.000000 0.000008 0.000000 0.000003 171 NI 9 Y 0.000000 0.000002 0.000000 -0.000008 0.000000 172 NI 9 Z 0.000000 0.000027 0.000000 -0.000028 0.000000 173 NI 9 X 0.000001 0.000000 -0.000016 0.000000 -0.000006 174 NI 9 Y 0.000000 -0.000004 0.000000 0.000016 0.000000 175 NI 9 Z 0.000000 -0.000057 0.000000 0.000061 0.000000 176 NI 9 X -0.000002 0.000000 0.000018 0.000000 0.000007 177 NI 9 Y 0.000000 0.000003 0.000000 -0.000016 0.000000 178 NI 9 Z 0.000000 0.000069 0.000000 -0.000080 0.000000 179 NI 9 XX 0.000000 -0.000038 0.000000 0.000044 0.000000 180 NI 9 YY 0.000000 -0.000039 0.000000 0.000045 0.000000 181 NI 9 ZZ 0.000000 -0.000042 0.000000 0.000050 0.000000 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 -0.000001 0.000000 0.000000 184 NI 9 YZ 0.000000 0.000001 0.000000 -0.000001 0.000000 185 NI 9 XX 0.000000 -0.000293 0.000000 0.000295 0.000000 186 NI 9 YY 0.000000 -0.000294 0.000000 0.000295 0.000000 187 NI 9 ZZ 0.000000 -0.000290 0.000000 0.000291 0.000000 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000001 0.000000 0.000000 190 NI 9 YZ 0.000000 0.000001 0.000000 0.000000 0.000000 191 NI 9 XX 0.000000 0.000905 0.000000 -0.000875 0.000000 192 NI 9 YY 0.000000 0.000905 0.000000 -0.000875 0.000000 193 NI 9 ZZ 0.000000 0.000885 0.000000 -0.000849 0.000000 194 NI 9 XY 0.000000 0.000000 0.000001 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 -0.000004 0.000000 0.000000 196 NI 9 YZ 0.000000 0.000001 0.000000 -0.000001 0.000000 21 22 23 24 25 -0.4320 -0.4147 -0.2836 -0.2733 -0.2671 A' A' A'' A' A'' 1 O 1 S 0.011689 -0.049690 0.000000 0.000154 0.000000 2 O 1 S 0.019809 -0.083105 0.000000 0.000231 0.000000 3 O 1 S 0.000908 -0.038404 0.000000 0.001313 0.000000 4 O 1 S -0.072240 0.379611 0.000000 -0.002663 0.000000 5 O 1 S -0.063093 0.272649 0.000000 -0.020923 0.000000 6 O 1 X 0.000000 0.000000 -0.153072 0.000000 0.460688 7 O 1 Y 0.184326 -0.315308 0.000000 0.207891 0.000000 8 O 1 Z 0.151929 0.250807 0.000000 0.324315 0.000000 9 O 1 X 0.000000 0.000000 -0.111252 0.000000 0.325684 10 O 1 Y 0.118327 -0.168492 0.000000 0.142451 0.000000 11 O 1 Z 0.108826 0.143257 0.000000 0.239853 0.000000 12 O 1 X 0.000000 0.000000 -0.076636 0.000000 0.248762 13 O 1 Y 0.061902 -0.120203 0.000000 0.116716 0.000000 14 O 1 Z 0.053264 0.094027 0.000000 0.174005 0.000000 15 O 1 XX 0.003020 -0.028470 0.000000 0.000661 0.000000 16 O 1 YY 0.019208 -0.045878 0.000000 0.011684 0.000000 17 O 1 ZZ -0.007928 -0.038529 0.000000 -0.009963 0.000000 18 O 1 XY 0.000000 0.000000 -0.005541 0.000000 0.010920 19 O 1 XZ 0.000000 0.000000 0.001040 0.000000 -0.007325 20 O 1 YZ 0.004662 0.015448 0.000000 0.006383 0.000000 21 O XXX 0.000000 0.000000 0.001432 0.000000 -0.002483 22 O YYY 0.002580 -0.003594 0.000000 0.001240 0.000000 23 O ZZZ 0.000811 0.000616 0.000000 -0.001457 0.000000 24 O XXY -0.000837 0.001284 0.000000 -0.000389 0.000000 25 O XXZ -0.000569 -0.001036 0.000000 -0.001554 0.000000 26 O YYX 0.000000 0.000000 -0.000435 0.000000 -0.000048 27 O YYZ -0.000544 0.003831 0.000000 -0.000815 0.000000 28 O ZZX 0.000000 0.000000 0.000803 0.000000 -0.000015 29 O ZZY -0.002058 -0.002551 0.000000 -0.000611 0.000000 30 O XYZ 0.000000 0.000000 -0.000112 0.000000 -0.000463 31 C 2 S -0.011355 0.030977 0.000000 0.002366 0.000000 32 C 2 S -0.018143 0.049523 0.000000 0.003946 0.000000 33 C 2 S 0.012522 0.023625 0.000000 -0.015049 0.000000 34 C 2 S 0.040994 -0.265183 0.000000 0.021082 0.000000 35 C 2 S 0.024326 -0.022303 0.000000 0.016031 0.000000 36 C 2 X 0.000000 0.000000 -0.019640 0.000000 -0.014325 37 C 2 Y 0.128779 0.270015 0.000000 0.020521 0.000000 38 C 2 Z 0.291545 -0.092985 0.000000 0.054761 0.000000 39 C 2 X 0.000000 0.000000 -0.025442 0.000000 0.105744 40 C 2 Y 0.085890 0.136546 0.000000 0.013588 0.000000 41 C 2 Z 0.181056 -0.035000 0.000000 0.062636 0.000000 42 C 2 X 0.000000 0.000000 -0.014137 0.000000 0.058449 43 C 2 Y 0.049023 -0.062427 0.000000 0.012665 0.000000 44 C 2 Z 0.029482 0.053995 0.000000 0.060457 0.000000 45 C 2 XX 0.000165 0.040000 0.000000 -0.007689 0.000000 46 C 2 YY 0.000767 0.001388 0.000000 -0.044953 0.000000 47 C 2 ZZ 0.007556 0.019015 0.000000 0.034242 0.000000 48 C 2 XY 0.000000 0.000000 -0.001364 0.000000 -0.056303 49 C 2 XZ 0.000000 0.000000 -0.039205 0.000000 0.021574 50 C 2 YZ -0.005738 0.014733 0.000000 -0.024626 0.000000 51 C XXX 0.000000 0.000000 0.004827 0.000000 -0.018720 52 C YYY 0.007123 0.004396 0.000000 0.006773 0.000000 53 C ZZZ 0.000084 0.001970 0.000000 -0.001328 0.000000 54 C XXY 0.003509 -0.000993 0.000000 -0.003208 0.000000 55 C XXZ 0.003553 0.001424 0.000000 -0.006011 0.000000 56 C YYX 0.000000 0.000000 -0.006421 0.000000 0.002700 57 C YYZ 0.000242 -0.006734 0.000000 -0.000422 0.000000 58 C ZZX 0.000000 0.000000 0.005225 0.000000 -0.000389 59 C ZZY -0.012314 -0.000603 0.000000 -0.006699 0.000000 60 C XYZ 0.000000 0.000000 -0.000205 0.000000 -0.007489 61 N 3 S 0.006746 -0.005182 0.013849 -0.005674 -0.015505 62 N 3 S 0.011375 -0.009297 0.022898 -0.009300 -0.027223 63 N 3 S -0.005954 0.025016 0.011524 -0.008307 0.037372 64 N 3 S -0.027883 -0.024144 -0.112779 0.054240 0.012268 65 N 3 S -0.028324 0.051177 -0.077706 0.022163 0.221842 66 N 3 X 0.004096 0.039051 -0.006678 -0.010946 0.083326 67 N 3 Y 0.101346 -0.059294 0.181762 -0.107806 -0.015575 68 N 3 Z 0.162318 0.072657 0.277792 -0.205340 0.139555 69 N 3 X 0.003565 0.018922 -0.014417 -0.001847 0.086412 70 N 3 Y 0.070903 -0.033211 0.136837 -0.080678 -0.018152 71 N 3 Z 0.116089 0.049135 0.208703 -0.153039 0.114727 72 N 3 X -0.003765 0.038746 0.017695 -0.000303 0.053107 73 N 3 Y 0.037505 -0.010471 0.119128 -0.067372 0.008808 74 N 3 Z 0.079055 0.020450 0.199136 -0.181326 0.092697 75 N 3 XX -0.003029 0.018660 0.007592 -0.005668 0.014785 76 N 3 YY -0.004288 0.003438 0.011210 -0.007681 0.008759 77 N 3 ZZ 0.004879 0.010954 0.012932 -0.005227 0.014643 78 N 3 XY 0.004612 0.003165 -0.000958 -0.001048 0.002846 79 N 3 XZ 0.007819 0.000349 0.000436 -0.000516 -0.001113 80 N 3 YZ -0.001085 0.002658 0.000302 -0.002792 0.003553 81 N XXX -0.000753 0.003941 0.002160 -0.000585 -0.005717 82 N YYY 0.001886 0.000659 0.001846 -0.000260 0.004236 83 N ZZZ -0.001634 -0.001063 -0.002944 0.002530 -0.002950 84 N XXY 0.001684 -0.000281 0.000266 -0.000625 0.001588 85 N XXZ 0.003014 0.000830 0.002242 -0.003159 -0.000465 86 N YYX -0.000946 -0.000933 0.001115 -0.001209 -0.003248 87 N YYZ -0.000647 -0.000159 -0.000614 0.000201 -0.002033 88 N ZZX 0.000640 -0.000121 0.000284 0.001321 -0.003489 89 N ZZY -0.003873 -0.000392 -0.005587 0.002885 -0.000339 90 N XYZ -0.000709 0.000947 -0.000929 -0.000486 0.000947 91 N 4 S 0.006746 -0.005182 -0.013849 -0.005674 0.015505 92 N 4 S 0.011375 -0.009297 -0.022898 -0.009300 0.027223 93 N 4 S -0.005954 0.025016 -0.011524 -0.008307 -0.037372 94 N 4 S -0.027883 -0.024144 0.112779 0.054240 -0.012268 95 N 4 S -0.028324 0.051177 0.077706 0.022163 -0.221842 96 N 4 X -0.004096 -0.039051 -0.006678 0.010946 0.083326 97 N 4 Y 0.101346 -0.059294 -0.181762 -0.107806 0.015575 98 N 4 Z 0.162318 0.072657 -0.277792 -0.205340 -0.139555 99 N 4 X -0.003565 -0.018922 -0.014417 0.001847 0.086412 100 N 4 Y 0.070903 -0.033211 -0.136837 -0.080678 0.018152 101 N 4 Z 0.116089 0.049135 -0.208703 -0.153039 -0.114727 102 N 4 X 0.003765 -0.038746 0.017695 0.000303 0.053107 103 N 4 Y 0.037505 -0.010471 -0.119128 -0.067372 -0.008808 104 N 4 Z 0.079055 0.020450 -0.199136 -0.181326 -0.092697 105 N 4 XX -0.003029 0.018660 -0.007592 -0.005668 -0.014785 106 N 4 YY -0.004288 0.003438 -0.011210 -0.007681 -0.008759 107 N 4 ZZ 0.004879 0.010954 -0.012932 -0.005227 -0.014643 108 N 4 XY -0.004612 -0.003165 -0.000958 0.001048 0.002846 109 N 4 XZ -0.007819 -0.000349 0.000436 0.000516 -0.001113 110 N 4 YZ -0.001085 0.002658 -0.000302 -0.002792 -0.003553 111 N XXX 0.000753 -0.003941 0.002160 0.000585 -0.005717 112 N YYY 0.001886 0.000659 -0.001846 -0.000260 -0.004236 113 N ZZZ -0.001634 -0.001063 0.002944 0.002530 0.002950 114 N XXY 0.001684 -0.000281 -0.000266 -0.000625 -0.001588 115 N XXZ 0.003014 0.000830 -0.002242 -0.003159 0.000465 116 N YYX 0.000946 0.000933 0.001115 0.001209 -0.003248 117 N YYZ -0.000647 -0.000159 0.000614 0.000201 0.002033 118 N ZZX -0.000640 0.000121 0.000284 -0.001321 -0.003489 119 N ZZY -0.003873 -0.000392 0.005587 0.002885 0.000339 120 N XYZ 0.000709 -0.000947 -0.000929 0.000486 0.000947 121 H 5 S -0.000165 0.018285 0.007603 -0.007101 0.002478 122 H 5 S -0.008052 0.027160 0.007200 0.007731 -0.012024 123 H 5 S -0.006789 0.029504 0.016666 0.008078 -0.017789 124 H 5 X 0.000018 0.002042 0.000938 0.000649 0.000958 125 H 5 Y 0.003044 -0.000682 0.006896 -0.003684 0.002064 126 H 5 Z 0.005822 0.001320 0.011588 -0.007113 0.003963 127 H 6 S -0.000165 0.018285 -0.007603 -0.007101 -0.002478 128 H 6 S -0.008052 0.027160 -0.007200 0.007731 0.012024 129 H 6 S -0.006789 0.029504 -0.016666 0.008078 0.017789 130 H 6 X -0.000018 -0.002042 0.000938 -0.000649 0.000958 131 H 6 Y 0.003044 -0.000682 -0.006896 -0.003684 -0.002064 132 H 6 Z 0.005822 0.001320 -0.011588 -0.007113 -0.003963 133 H 7 S 0.007818 -0.043264 0.021363 -0.006650 -0.029599 134 H 7 S 0.009805 -0.071357 0.027609 -0.012578 -0.071158 135 H 7 S 0.001833 -0.016968 0.018929 -0.015824 -0.036537 136 H 7 X 0.000608 0.001435 -0.000547 -0.000984 0.002753 137 H 7 Y 0.002424 0.004192 0.004899 -0.003839 0.004613 138 H 7 Z 0.006096 0.000010 0.012127 -0.009832 0.003380 139 H 8 S 0.007818 -0.043264 -0.021363 -0.006650 0.029599 140 H 8 S 0.009805 -0.071357 -0.027609 -0.012578 0.071158 141 H 8 S 0.001833 -0.016968 -0.018929 -0.015824 0.036537 142 H 8 X -0.000608 -0.001435 -0.000547 0.000984 0.002753 143 H 8 Y 0.002424 0.004192 -0.004899 -0.003839 -0.004613 144 H 8 Z 0.006096 0.000010 -0.012127 -0.009832 -0.003380 145 NI 9 S 0.000000 -0.000001 0.000000 -0.000004 0.000000 146 NI 9 S -0.000002 -0.000005 0.000000 -0.000015 0.000000 147 NI 9 S 0.000006 0.000016 0.000000 0.000025 0.000000 148 NI 9 S 0.000004 0.000012 0.000000 0.000020 0.000000 149 NI 9 S 0.000061 0.000170 0.000000 0.000382 0.000000 150 NI 9 S 0.000006 0.000017 0.000000 0.000084 0.000000 151 NI 9 S -0.000218 -0.000610 0.000000 -0.001319 0.000000 152 NI 9 S 0.004586 0.012659 0.000000 0.021862 0.000000 153 NI 9 S -0.022732 -0.062801 0.000000 -0.109956 0.000000 154 NI 9 S 0.025292 0.069835 0.000000 0.121414 0.000000 155 NI 9 X 0.000000 0.000000 -0.000001 0.000000 0.000001 156 NI 9 Y 0.000000 0.000000 0.000000 0.000002 0.000000 157 NI 9 Z -0.000001 -0.000004 0.000000 -0.000012 0.000000 158 NI 9 X 0.000000 0.000000 -0.000002 0.000000 0.000004 159 NI 9 Y 0.000002 0.000001 0.000000 0.000005 0.000000 160 NI 9 Z -0.000005 -0.000015 0.000000 -0.000029 0.000000 161 NI 9 X 0.000000 0.000000 0.000003 0.000000 -0.000005 162 NI 9 Y -0.000003 -0.000001 0.000000 -0.000005 0.000000 163 NI 9 Z 0.000009 0.000025 0.000000 0.000034 0.000000 164 NI 9 X 0.000000 0.000000 -0.000006 0.000000 0.000011 165 NI 9 Y 0.000006 0.000001 0.000000 0.000010 0.000000 166 NI 9 Z -0.000021 -0.000060 0.000000 -0.000073 0.000000 167 NI 9 X 0.000000 0.000000 0.000023 0.000000 -0.000045 168 NI 9 Y -0.000022 -0.000008 0.000000 -0.000050 0.000000 169 NI 9 Z 0.000072 0.000209 0.000000 0.000333 0.000000 170 NI 9 X 0.000000 0.000000 -0.000048 0.000000 0.000092 171 NI 9 Y 0.000047 0.000014 0.000000 0.000098 0.000000 172 NI 9 Z -0.000156 -0.000448 0.000000 -0.000664 0.000000 173 NI 9 X 0.000000 0.000000 0.000102 0.000000 -0.000199 174 NI 9 Y -0.000098 -0.000031 0.000000 -0.000212 0.000000 175 NI 9 Z 0.000328 0.000949 0.000000 0.001451 0.000000 176 NI 9 X 0.000000 0.000000 -0.000137 0.000000 0.000276 177 NI 9 Y 0.000122 0.000046 0.000000 0.000307 0.000000 178 NI 9 Z -0.000411 -0.001199 0.000000 -0.002060 0.000000 179 NI 9 XX 0.000255 0.000709 0.000000 0.001363 0.000000 180 NI 9 YY 0.000263 0.000731 0.000000 0.001452 0.000000 181 NI 9 ZZ 0.000287 0.000808 0.000000 0.001789 0.000000 182 NI 9 XY 0.000000 0.000000 -0.000004 0.000000 0.000008 183 NI 9 XZ 0.000000 0.000000 0.000013 0.000000 -0.000036 184 NI 9 YZ -0.000015 -0.000036 0.000000 -0.000196 0.000000 185 NI 9 XX 0.002017 0.005576 0.000000 0.009922 0.000000 186 NI 9 YY 0.002020 0.005588 0.000000 0.009970 0.000000 187 NI 9 ZZ 0.002011 0.005567 0.000000 0.010057 0.000000 188 NI 9 XY 0.000000 0.000000 -0.000001 0.000000 0.000003 189 NI 9 XZ 0.000000 0.000000 0.000003 0.000000 -0.000009 190 NI 9 YZ -0.000002 -0.000014 0.000000 -0.000088 0.000000 191 NI 9 XX -0.006286 -0.017349 0.000000 -0.029934 0.000000 192 NI 9 YY -0.006279 -0.017341 0.000000 -0.029896 0.000000 193 NI 9 ZZ -0.006195 -0.017083 0.000000 -0.029415 0.000000 194 NI 9 XY 0.000000 0.000000 -0.000004 0.000000 0.000007 195 NI 9 XZ 0.000000 0.000000 0.000021 0.000000 -0.000053 196 NI 9 YZ -0.000028 -0.000030 0.000000 -0.000127 0.000000 26 27 28 29 30 -0.1901 -0.1854 -0.1679 -0.1669 -0.1557 A' A'' A' A'' A' 1 O 1 S -0.000017 0.000000 -0.000010 0.000000 0.000112 2 O 1 S -0.000163 0.000000 -0.000092 0.000000 0.000652 3 O 1 S 0.003813 0.000000 0.002137 0.000000 -0.012964 4 O 1 S -0.008224 0.000000 -0.004604 0.000000 0.027674 5 O 1 S 0.003924 0.000000 0.002236 0.000000 -0.014276 6 O 1 X 0.000000 -0.000046 0.000000 0.000037 0.000000 7 O 1 Y 0.000016 0.000000 -0.000007 0.000000 -0.000045 8 O 1 Z 0.000260 0.000000 0.000109 0.000000 -0.001046 9 O 1 X 0.000000 0.000024 0.000000 0.000002 0.000000 10 O 1 Y 0.000366 0.000000 0.000157 0.000000 -0.000830 11 O 1 Z 0.000170 0.000000 0.000166 0.000000 -0.001403 12 O 1 X 0.000000 -0.000335 0.000000 0.000235 0.000000 13 O 1 Y 0.000055 0.000000 0.000140 0.000000 -0.001034 14 O 1 Z 0.000051 0.000000 -0.000218 0.000000 0.000975 15 O 1 XX 0.001858 0.000000 0.001042 0.000000 -0.006288 16 O 1 YY 0.001881 0.000000 0.001049 0.000000 -0.006353 17 O 1 ZZ 0.001853 0.000000 0.001037 0.000000 -0.006244 18 O 1 XY 0.000000 -0.000001 0.000000 0.000001 0.000000 19 O 1 XZ 0.000000 0.000001 0.000000 -0.000001 0.000000 20 O 1 YZ -0.000003 0.000000 0.000002 0.000000 -0.000015 21 O XXX 0.000000 -0.000011 0.000000 0.000004 0.000000 22 O YYY -0.000048 0.000000 -0.000022 0.000000 0.000087 23 O ZZZ -0.000020 0.000000 -0.000030 0.000000 0.000208 24 O XXY -0.000023 0.000000 -0.000009 0.000000 0.000047 25 O XXZ -0.000014 0.000000 -0.000016 0.000000 0.000111 26 O YYX 0.000000 -0.000004 0.000000 0.000001 0.000000 27 O YYZ -0.000008 0.000000 -0.000011 0.000000 0.000085 28 O ZZX 0.000000 -0.000005 0.000000 0.000002 0.000000 29 O ZZY -0.000032 0.000000 -0.000016 0.000000 0.000086 30 O XYZ 0.000000 -0.000001 0.000000 0.000001 0.000000 31 C 2 S 0.000011 0.000000 0.000007 0.000000 -0.000053 32 C 2 S 0.000008 0.000000 0.000006 0.000000 -0.000055 33 C 2 S 0.001607 0.000000 0.000823 0.000000 -0.003926 34 C 2 S -0.004102 0.000000 -0.002097 0.000000 0.010266 35 C 2 S 0.002892 0.000000 0.001115 0.000000 -0.005531 36 C 2 X 0.000000 -0.000023 0.000000 0.000019 0.000000 37 C 2 Y 0.000060 0.000000 0.000027 0.000000 -0.000354 38 C 2 Z 0.000033 0.000000 0.000025 0.000000 -0.000237 39 C 2 X 0.000000 0.000206 0.000000 -0.000152 0.000000 40 C 2 Y 0.001052 0.000000 0.000647 0.000000 -0.004106 41 C 2 Z 0.000273 0.000000 0.000003 0.000000 -0.001853 42 C 2 X 0.000000 0.001717 0.000000 -0.001361 0.000000 43 C 2 Y 0.002956 0.000000 0.001545 0.000000 -0.008982 44 C 2 Z -0.003507 0.000000 -0.001490 0.000000 0.012701 45 C 2 XX 0.000762 0.000000 0.000389 0.000000 -0.001848 46 C 2 YY 0.000741 0.000000 0.000388 0.000000 -0.001800 47 C 2 ZZ 0.000775 0.000000 0.000397 0.000000 -0.001894 48 C 2 XY 0.000000 0.000000 0.000000 0.000001 0.000000 49 C 2 XZ 0.000000 0.000001 0.000000 -0.000001 0.000000 50 C 2 YZ 0.000013 0.000000 0.000004 0.000000 -0.000004 51 C XXX 0.000000 -0.000020 0.000000 0.000015 0.000000 52 C YYY -0.000078 0.000000 -0.000058 0.000000 0.000395 53 C ZZZ -0.000123 0.000000 -0.000040 0.000000 0.000548 54 C XXY -0.000033 0.000000 -0.000025 0.000000 0.000150 55 C XXZ -0.000040 0.000000 -0.000010 0.000000 0.000190 56 C YYX 0.000000 -0.000011 0.000000 0.000008 0.000000 57 C YYZ -0.000068 0.000000 -0.000023 0.000000 0.000274 58 C ZZX 0.000000 -0.000011 0.000000 0.000008 0.000000 59 C ZZY -0.000040 0.000000 -0.000024 0.000000 0.000195 60 C XYZ 0.000000 0.000002 0.000000 -0.000001 0.000000 61 N 3 S -0.000010 0.000003 -0.000005 -0.000003 0.000047 62 N 3 S 0.000028 -0.000016 0.000013 0.000012 -0.000018 63 N 3 S -0.001518 0.000718 -0.000723 -0.000557 0.003271 64 N 3 S 0.003537 -0.001653 0.001686 0.001284 -0.007845 65 N 3 S -0.002484 0.001026 -0.001204 -0.000793 0.005994 66 N 3 X -0.000013 -0.000007 -0.000001 0.000005 0.000071 67 N 3 Y -0.000046 -0.000011 -0.000021 0.000010 0.000183 68 N 3 Z -0.000030 0.000004 -0.000016 -0.000003 0.000072 69 N 3 X 0.000101 -0.000026 0.000002 0.000026 -0.000491 70 N 3 Y -0.000187 0.000125 -0.000088 -0.000104 0.000671 71 N 3 Z -0.000463 -0.000033 -0.000169 0.000031 0.001804 72 N 3 X -0.001418 0.000167 -0.000647 -0.000137 0.004552 73 N 3 Y -0.000560 -0.000703 -0.000313 0.000575 0.001863 74 N 3 Z 0.001027 0.000366 0.000403 -0.000300 -0.003938 75 N 3 XX -0.000739 0.000358 -0.000350 -0.000278 0.001583 76 N 3 YY -0.000776 0.000353 -0.000370 -0.000274 0.001695 77 N 3 ZZ -0.000747 0.000352 -0.000354 -0.000273 0.001613 78 N 3 XY -0.000004 0.000004 -0.000002 -0.000003 0.000017 79 N 3 XZ -0.000005 -0.000004 -0.000002 0.000003 0.000011 80 N 3 YZ 0.000015 -0.000004 0.000007 0.000003 -0.000050 81 N XXX -0.000025 -0.000002 -0.000004 0.000001 0.000111 82 N YYY -0.000011 -0.000028 -0.000007 0.000023 0.000007 83 N ZZZ 0.000105 0.000008 0.000039 -0.000007 -0.000395 84 N XXY 0.000013 -0.000013 0.000004 0.000011 -0.000047 85 N XXZ 0.000038 0.000005 0.000015 -0.000004 -0.000148 86 N YYX -0.000010 0.000000 -0.000001 0.000000 0.000051 87 N YYZ 0.000063 0.000004 0.000026 -0.000004 -0.000219 88 N ZZX -0.000008 0.000001 0.000000 -0.000001 0.000040 89 N ZZY 0.000004 -0.000014 0.000001 0.000011 -0.000024 90 N XYZ 0.000001 0.000002 0.000001 -0.000002 -0.000001 91 N 4 S -0.000010 -0.000003 -0.000005 0.000003 0.000047 92 N 4 S 0.000028 0.000016 0.000013 -0.000012 -0.000018 93 N 4 S -0.001518 -0.000718 -0.000723 0.000557 0.003271 94 N 4 S 0.003537 0.001653 0.001686 -0.001284 -0.007845 95 N 4 S -0.002484 -0.001026 -0.001204 0.000793 0.005994 96 N 4 X 0.000013 -0.000007 0.000001 0.000005 -0.000071 97 N 4 Y -0.000046 0.000011 -0.000021 -0.000010 0.000183 98 N 4 Z -0.000030 -0.000004 -0.000016 0.000003 0.000072 99 N 4 X -0.000101 -0.000026 -0.000002 0.000026 0.000491 100 N 4 Y -0.000187 -0.000125 -0.000088 0.000104 0.000671 101 N 4 Z -0.000463 0.000033 -0.000169 -0.000031 0.001804 102 N 4 X 0.001418 0.000167 0.000647 -0.000137 -0.004552 103 N 4 Y -0.000560 0.000703 -0.000313 -0.000575 0.001863 104 N 4 Z 0.001027 -0.000366 0.000403 0.000300 -0.003938 105 N 4 XX -0.000739 -0.000358 -0.000350 0.000278 0.001583 106 N 4 YY -0.000776 -0.000353 -0.000370 0.000274 0.001695 107 N 4 ZZ -0.000747 -0.000352 -0.000354 0.000273 0.001613 108 N 4 XY 0.000004 0.000004 0.000002 -0.000003 -0.000017 109 N 4 XZ 0.000005 -0.000004 0.000002 0.000003 -0.000011 110 N 4 YZ 0.000015 0.000004 0.000007 -0.000003 -0.000050 111 N XXX 0.000025 -0.000002 0.000004 0.000001 -0.000111 112 N YYY -0.000011 0.000028 -0.000007 -0.000023 0.000007 113 N ZZZ 0.000105 -0.000008 0.000039 0.000007 -0.000395 114 N XXY 0.000013 0.000013 0.000004 -0.000011 -0.000047 115 N XXZ 0.000038 -0.000005 0.000015 0.000004 -0.000148 116 N YYX 0.000010 0.000000 0.000001 0.000000 -0.000051 117 N YYZ 0.000063 -0.000004 0.000026 0.000004 -0.000219 118 N ZZX 0.000008 0.000001 0.000000 -0.000001 -0.000040 119 N ZZY 0.000004 0.000014 0.000001 -0.000011 -0.000024 120 N XYZ -0.000001 0.000002 -0.000001 -0.000002 0.000001 121 H 5 S 0.000017 0.000013 0.000008 -0.000011 -0.000060 122 H 5 S -0.000204 -0.000168 -0.000115 0.000136 0.000582 123 H 5 S -0.000537 0.000258 -0.000201 -0.000209 0.002509 124 H 5 X -0.000001 -0.000009 -0.000004 0.000007 -0.000019 125 H 5 Y 0.000006 -0.000001 0.000002 0.000001 -0.000026 126 H 5 Z 0.000002 0.000002 0.000002 -0.000002 0.000005 127 H 6 S 0.000017 -0.000013 0.000008 0.000011 -0.000060 128 H 6 S -0.000204 0.000168 -0.000115 -0.000136 0.000582 129 H 6 S -0.000537 -0.000258 -0.000201 0.000209 0.002509 130 H 6 X 0.000001 -0.000009 0.000004 0.000007 0.000019 131 H 6 Y 0.000006 0.000001 0.000002 -0.000001 -0.000026 132 H 6 Z 0.000002 -0.000002 0.000002 0.000002 0.000005 133 H 7 S -0.000052 -0.000001 -0.000026 0.000001 0.000177 134 H 7 S 0.000554 0.000030 0.000279 -0.000028 -0.001519 135 H 7 S -0.000390 0.000639 -0.000207 -0.000526 0.001105 136 H 7 X 0.000004 -0.000001 0.000003 0.000001 -0.000012 137 H 7 Y -0.000045 0.000001 -0.000023 0.000000 0.000131 138 H 7 Z 0.000014 -0.000002 0.000008 0.000002 -0.000045 139 H 8 S -0.000052 0.000001 -0.000026 -0.000001 0.000177 140 H 8 S 0.000554 -0.000030 0.000279 0.000028 -0.001519 141 H 8 S -0.000390 -0.000639 -0.000207 0.000526 0.001105 142 H 8 X -0.000004 -0.000001 -0.000003 0.000001 0.000012 143 H 8 Y -0.000045 -0.000001 -0.000023 0.000000 0.000131 144 H 8 Z 0.000014 0.000002 0.000008 -0.000002 -0.000045 145 NI 9 S -0.000027 0.000000 0.000031 0.000000 -0.003234 146 NI 9 S -0.000063 0.000000 0.000065 0.000000 -0.007588 147 NI 9 S -0.000054 0.000000 0.000110 0.000000 -0.006846 148 NI 9 S -0.000031 0.000000 0.000076 0.000000 -0.003982 149 NI 9 S 0.000732 0.000000 -0.000459 0.000000 0.086168 150 NI 9 S 0.000565 0.000000 -0.000620 0.000000 0.068434 151 NI 9 S -0.002194 0.000000 0.001079 0.000000 -0.258147 152 NI 9 S 0.012273 0.000000 0.000960 0.000000 1.441291 153 NI 9 S -0.069876 0.000000 0.000079 0.000000 -8.224227 154 NI 9 S 0.076441 0.000000 -0.001683 0.000000 9.058671 155 NI 9 X 0.000000 -0.000005 0.000000 0.000055 0.000000 156 NI 9 Y 0.000032 0.000000 -0.000034 0.000000 0.000039 157 NI 9 Z -0.000046 0.000000 -0.000051 0.000000 0.000130 158 NI 9 X 0.000000 -0.000008 0.000000 0.000076 0.000000 159 NI 9 Y 0.000043 0.000000 -0.000048 0.000000 0.000056 160 NI 9 Z -0.000064 0.000000 -0.000071 0.000000 0.000189 161 NI 9 X 0.000000 0.000000 0.000000 0.000012 0.000000 162 NI 9 Y 0.000008 0.000000 -0.000007 0.000000 0.000002 163 NI 9 Z -0.000008 0.000000 -0.000010 0.000000 0.000002 164 NI 9 X 0.000000 0.000007 0.000000 -0.000128 0.000000 165 NI 9 Y -0.000079 0.000000 0.000080 0.000000 -0.000077 166 NI 9 Z 0.000102 0.000000 0.000117 0.000000 -0.000237 167 NI 9 X 0.000000 0.000036 0.000000 -0.000306 0.000000 168 NI 9 Y -0.000165 0.000000 0.000192 0.000000 -0.000273 169 NI 9 Z 0.000264 0.000000 0.000293 0.000000 -0.000935 170 NI 9 X 0.000000 -0.000005 0.000000 0.000043 0.000000 171 NI 9 Y 0.000008 0.000000 -0.000029 0.000000 0.000202 172 NI 9 Z -0.000050 0.000000 -0.000066 0.000000 0.000728 173 NI 9 X 0.000000 0.000147 0.000000 -0.000243 0.000000 174 NI 9 Y -0.000037 0.000000 0.000147 0.000000 -0.000436 175 NI 9 Z 0.000317 0.000000 0.000267 0.000000 -0.002083 176 NI 9 X 0.000000 -0.000523 0.000000 0.002263 0.000000 177 NI 9 Y 0.001061 0.000000 -0.001403 0.000000 0.001871 178 NI 9 Z -0.002112 0.000000 -0.002144 0.000000 0.007457 179 NI 9 XX 0.000590 0.000000 0.610722 0.000000 -0.062751 180 NI 9 YY 0.596542 0.000000 -0.260109 0.000000 0.377031 181 NI 9 ZZ -0.592262 0.000000 -0.350588 0.000000 0.241415 182 NI 9 XY 0.000000 0.533208 0.000000 0.438049 0.000000 183 NI 9 XZ 0.000000 -0.445084 0.000000 0.525031 0.000000 184 NI 9 YZ 0.115105 0.000000 -0.304791 0.000000 -0.482300 185 NI 9 XX 0.006544 0.000000 0.328016 0.000000 0.694672 186 NI 9 YY 0.319121 0.000000 -0.139561 0.000000 0.927661 187 NI 9 ZZ -0.304455 0.000000 -0.188427 0.000000 0.855859 188 NI 9 XY 0.000000 0.280357 0.000000 0.236144 0.000000 189 NI 9 XZ 0.000000 -0.233995 0.000000 0.283001 0.000000 190 NI 9 YZ 0.060500 0.000000 -0.164855 0.000000 -0.256428 191 NI 9 XX -0.017635 0.000000 0.215847 0.000000 -2.111269 192 NI 9 YY 0.176383 0.000000 -0.091786 0.000000 -1.961042 193 NI 9 ZZ -0.210037 0.000000 -0.123501 0.000000 -2.008633 194 NI 9 XY 0.000000 0.175692 0.000000 0.155708 0.000000 195 NI 9 XZ 0.000000 -0.146389 0.000000 0.186281 0.000000 196 NI 9 YZ 0.037533 0.000000 -0.108367 0.000000 -0.164680 31 32 33 34 35 -0.0934 0.0070 0.0504 0.0505 0.0519 A' A' A' A'' A' 1 O 1 S 0.000178 0.009910 -0.000326 0.000000 -0.000965 2 O 1 S 0.000954 0.019844 -0.001648 0.000000 -0.004490 3 O 1 S -0.018148 -0.079469 0.030169 0.000000 0.079072 4 O 1 S 0.038608 0.102159 -0.064023 0.000000 -0.167291 5 O 1 S -0.020660 -0.098621 0.038094 0.000000 0.099990 6 O 1 X 0.000000 0.000000 0.000000 -0.000860 0.000000 7 O 1 Y 0.000086 -0.005068 -0.005790 0.000000 -0.005327 8 O 1 Z -0.001122 0.041664 -0.005915 0.000000 0.001978 9 O 1 X 0.000000 0.000000 0.000000 -0.000436 0.000000 10 O 1 Y -0.000903 -0.002134 -0.002613 0.000000 0.001045 11 O 1 Z -0.002297 0.032410 -0.001348 0.000000 0.002186 12 O 1 X 0.000000 0.000000 0.000000 -0.003814 0.000000 13 O 1 Y -0.001919 0.000724 -0.003107 0.000000 0.000225 14 O 1 Z 0.002931 0.036909 -0.018574 0.000000 -0.007137 15 O 1 XX -0.008790 -0.033598 0.014585 0.000000 0.038070 16 O 1 YY -0.008857 -0.037040 0.014892 0.000000 0.038750 17 O 1 ZZ -0.008720 -0.034726 0.014195 0.000000 0.037783 18 O 1 XY 0.000000 0.000000 0.000000 -0.000039 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000034 0.000000 20 O 1 YZ -0.000036 0.000106 0.000267 0.000000 0.000018 21 O XXX 0.000000 0.000000 0.000000 -0.000023 0.000000 22 O YYY 0.000100 -0.000838 -0.000104 0.000000 -0.000394 23 O ZZZ 0.000404 0.000190 -0.000767 0.000000 -0.000590 24 O XXY 0.000051 -0.000444 -0.000077 0.000000 -0.000265 25 O XXZ 0.000205 0.000184 -0.000408 0.000000 -0.000368 26 O YYX 0.000000 0.000000 0.000000 -0.000012 0.000000 27 O YYZ 0.000160 -0.000566 -0.000282 0.000000 -0.000262 28 O ZZX 0.000000 0.000000 0.000000 -0.000016 0.000000 29 O ZZY 0.000112 0.000202 -0.000276 0.000000 -0.000497 30 O XYZ 0.000000 0.000000 0.000000 -0.000006 0.000000 31 C 2 S -0.000079 -0.008200 0.000060 0.000000 0.000206 32 C 2 S -0.000087 -0.011191 0.000040 0.000000 0.000158 33 C 2 S -0.005224 -0.284723 0.010553 0.000000 0.024401 34 C 2 S 0.013695 0.762354 -0.027083 0.000000 -0.063050 35 C 2 S -0.005679 -0.735246 0.013682 0.000000 0.040078 36 C 2 X 0.000000 0.000000 0.000000 -0.000414 0.000000 37 C 2 Y -0.000510 -0.009189 0.008608 0.000000 0.006043 38 C 2 Z -0.000470 -0.059137 0.013649 0.000000 0.009857 39 C 2 X 0.000000 0.000000 0.000000 0.001584 0.000000 40 C 2 Y -0.006153 0.017362 0.022957 0.000000 0.034777 41 C 2 Z -0.002081 -0.086825 0.015400 0.000000 0.021131 42 C 2 X 0.000000 0.000000 0.000000 0.024295 0.000000 43 C 2 Y -0.012761 -0.142125 0.037887 0.000000 0.080084 44 C 2 Z 0.016082 0.108852 -0.011199 0.000000 -0.098601 45 C 2 XX -0.002450 -0.129770 0.005204 0.000000 0.012877 46 C 2 YY -0.002454 -0.147447 0.005396 0.000000 0.010622 47 C 2 ZZ -0.002492 -0.131579 0.004453 0.000000 0.010788 48 C 2 XY 0.000000 0.000000 0.000000 0.000081 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 -0.000027 0.000000 50 C 2 YZ 0.000010 0.009313 0.000548 0.000000 0.001112 51 C XXX 0.000000 0.000000 0.000000 -0.000149 0.000000 52 C YYY 0.000632 -0.001132 -0.001818 0.000000 -0.002949 53 C ZZZ 0.000643 0.005710 -0.001236 0.000000 -0.003679 54 C XXY 0.000238 -0.003288 -0.000724 0.000000 -0.001106 55 C XXZ 0.000212 0.002275 -0.000373 0.000000 -0.001377 56 C YYX 0.000000 0.000000 0.000000 -0.000025 0.000000 57 C YYZ 0.000315 0.001679 -0.000532 0.000000 -0.001651 58 C ZZX 0.000000 0.000000 0.000000 -0.000039 0.000000 59 C ZZY 0.000286 -0.000108 -0.000771 0.000000 -0.001614 60 C XYZ 0.000000 0.000000 0.000000 -0.000003 0.000000 61 N 3 S 0.000083 0.035942 0.000029 -0.000055 -0.000188 62 N 3 S 0.000031 0.072149 0.000432 -0.000400 0.000533 63 N 3 S 0.003603 -0.378788 -0.012543 0.010202 -0.028560 64 N 3 S -0.008883 0.617856 0.028459 -0.022880 0.066850 65 N 3 S 0.006993 -0.843498 -0.023198 0.016117 -0.052780 66 N 3 X 0.000119 0.037635 -0.001083 -0.000983 -0.003729 67 N 3 Y 0.000206 -0.090658 -0.005025 -0.000519 -0.009749 68 N 3 Z 0.000054 0.041638 -0.003747 0.000414 0.002781 69 N 3 X -0.000567 -0.022601 -0.000303 -0.000071 0.003692 70 N 3 Y 0.000753 -0.008283 -0.001816 0.002013 -0.004164 71 N 3 Z 0.002061 0.000117 -0.004190 -0.000530 -0.010013 72 N 3 X 0.006209 0.223387 -0.015587 -0.003029 -0.052086 73 N 3 Y 0.002768 -0.378558 -0.020989 -0.012744 -0.050165 74 N 3 Z -0.004802 0.171751 -0.000845 0.006996 0.041119 75 N 3 XX 0.001738 -0.177386 -0.006126 0.005037 -0.014383 76 N 3 YY 0.001889 -0.168604 -0.006537 0.004992 -0.014282 77 N 3 ZZ 0.001776 -0.175477 -0.005734 0.004949 -0.013730 78 N 3 XY 0.000022 0.003500 0.000337 -0.000020 -0.000027 79 N 3 XZ 0.000002 -0.004885 0.000647 -0.000004 0.000498 80 N 3 YZ -0.000066 -0.003556 -0.000138 -0.000046 0.000097 81 N XXX 0.000135 0.007926 -0.000166 -0.000179 -0.001252 82 N YYY 0.000030 -0.008192 -0.000655 -0.000463 -0.001230 83 N ZZZ -0.000451 0.004146 0.000256 0.000155 0.002459 84 N XXY -0.000046 -0.006563 -0.000193 -0.000226 -0.000228 85 N XXZ -0.000176 0.002819 0.000129 0.000089 0.000979 86 N YYX 0.000064 0.002868 -0.000136 -0.000086 -0.000674 87 N YYZ -0.000258 0.001584 0.000195 0.000084 0.001399 88 N ZZX 0.000047 0.002432 0.000012 -0.000066 -0.000504 89 N ZZY -0.000020 -0.004283 -0.000192 -0.000222 -0.000413 90 N XYZ -0.000001 0.000235 0.000017 0.000023 0.000031 91 N 4 S 0.000083 0.035942 0.000029 0.000055 -0.000188 92 N 4 S 0.000031 0.072149 0.000432 0.000400 0.000533 93 N 4 S 0.003603 -0.378788 -0.012543 -0.010202 -0.028560 94 N 4 S -0.008883 0.617856 0.028459 0.022880 0.066850 95 N 4 S 0.006993 -0.843498 -0.023198 -0.016117 -0.052780 96 N 4 X -0.000119 -0.037635 0.001083 -0.000983 0.003729 97 N 4 Y 0.000206 -0.090658 -0.005025 0.000519 -0.009749 98 N 4 Z 0.000054 0.041638 -0.003747 -0.000414 0.002781 99 N 4 X 0.000567 0.022601 0.000303 -0.000071 -0.003692 100 N 4 Y 0.000753 -0.008283 -0.001816 -0.002013 -0.004164 101 N 4 Z 0.002061 0.000117 -0.004190 0.000530 -0.010013 102 N 4 X -0.006209 -0.223387 0.015587 -0.003029 0.052086 103 N 4 Y 0.002768 -0.378558 -0.020989 0.012744 -0.050165 104 N 4 Z -0.004802 0.171751 -0.000845 -0.006996 0.041119 105 N 4 XX 0.001738 -0.177386 -0.006126 -0.005037 -0.014383 106 N 4 YY 0.001889 -0.168604 -0.006537 -0.004992 -0.014282 107 N 4 ZZ 0.001776 -0.175477 -0.005734 -0.004949 -0.013730 108 N 4 XY -0.000022 -0.003500 -0.000337 -0.000020 0.000027 109 N 4 XZ -0.000002 0.004885 -0.000647 -0.000004 -0.000498 110 N 4 YZ -0.000066 -0.003556 -0.000138 0.000046 0.000097 111 N XXX -0.000135 -0.007926 0.000166 -0.000179 0.001252 112 N YYY 0.000030 -0.008192 -0.000655 0.000463 -0.001230 113 N ZZZ -0.000451 0.004146 0.000256 -0.000155 0.002459 114 N XXY -0.000046 -0.006563 -0.000193 0.000226 -0.000228 115 N XXZ -0.000176 0.002819 0.000129 -0.000089 0.000979 116 N YYX -0.000064 -0.002868 0.000136 -0.000086 0.000674 117 N YYZ -0.000258 0.001584 0.000195 -0.000084 0.001399 118 N ZZX -0.000047 -0.002432 -0.000012 -0.000066 0.000504 119 N ZZY -0.000020 -0.004283 -0.000192 0.000222 -0.000413 120 N XYZ 0.000001 -0.000235 -0.000017 0.000023 -0.000031 121 H 5 S -0.000063 0.026762 -0.000188 0.000083 -0.000275 122 H 5 S 0.000802 0.053505 -0.002342 -0.002206 -0.005823 123 H 5 S 0.003934 0.334206 -0.016992 -0.007027 -0.077885 124 H 5 X -0.000026 -0.007010 0.000043 0.000029 0.000804 125 H 5 Y -0.000039 -0.006953 -0.000192 0.000060 0.000217 126 H 5 Z 0.000014 0.006240 -0.000370 -0.000049 -0.000533 127 H 6 S -0.000063 0.026762 -0.000188 -0.000083 -0.000275 128 H 6 S 0.000802 0.053505 -0.002342 0.002206 -0.005823 129 H 6 S 0.003934 0.334206 -0.016992 0.007027 -0.077885 130 H 6 X 0.000026 0.007010 -0.000043 0.000029 -0.000804 131 H 6 Y -0.000039 -0.006953 -0.000192 -0.000060 0.000217 132 H 6 Z 0.000014 0.006240 -0.000370 0.000049 -0.000533 133 H 7 S 0.000247 0.020347 -0.000732 -0.000067 -0.000884 134 H 7 S -0.001931 0.043830 0.002304 0.000715 0.010068 135 H 7 S 0.001699 1.083709 0.017947 0.012904 0.060157 136 H 7 X -0.000020 0.005614 0.000112 -0.000042 0.000104 137 H 7 Y 0.000176 0.023165 -0.000085 0.000030 0.000232 138 H 7 Z -0.000067 -0.008255 -0.000431 -0.000025 -0.000215 139 H 8 S 0.000247 0.020347 -0.000732 0.000067 -0.000884 140 H 8 S -0.001931 0.043830 0.002304 -0.000715 0.010068 141 H 8 S 0.001699 1.083709 0.017947 -0.012904 0.060157 142 H 8 X 0.000020 -0.005614 -0.000112 -0.000042 -0.000104 143 H 8 Y 0.000176 0.023165 -0.000085 -0.000030 0.000232 144 H 8 Z -0.000067 -0.008255 -0.000431 0.000025 -0.000215 145 NI 9 S -0.003941 0.000028 0.000071 0.000000 0.000053 146 NI 9 S -0.009441 0.000048 0.000140 0.000000 0.000104 147 NI 9 S -0.007166 0.000172 0.000313 0.000000 0.000227 148 NI 9 S -0.003849 0.000117 0.000206 0.000000 0.000149 149 NI 9 S 0.114495 0.000159 -0.000576 0.000000 -0.000461 150 NI 9 S 0.083844 -0.000608 -0.001530 0.000000 -0.001130 151 NI 9 S -0.349792 -0.000996 0.001182 0.000000 0.001023 152 NI 9 S 2.201265 0.047012 0.024024 0.000000 0.011339 153 NI 9 S -12.268015 -0.225334 -0.101651 0.000000 -0.043447 154 NI 9 S 13.400289 0.245975 0.094833 0.000000 0.033104 155 NI 9 X 0.000000 0.000000 0.000000 0.025098 0.000000 156 NI 9 Y 0.000101 0.000053 0.022139 0.000000 -0.012102 157 NI 9 Z 0.000201 -0.000276 0.011957 0.000000 0.022136 158 NI 9 X 0.000000 0.000000 0.000000 0.035215 0.000000 159 NI 9 Y 0.000145 0.000080 0.031045 0.000000 -0.016961 160 NI 9 Z 0.000294 -0.000411 0.016769 0.000000 0.031029 161 NI 9 X 0.000000 0.000000 0.000000 0.003743 0.000000 162 NI 9 Y 0.000006 -0.000005 0.003384 0.000000 -0.001925 163 NI 9 Z 0.000000 0.000024 0.001787 0.000000 0.003448 164 NI 9 X 0.000000 0.000000 0.000000 -0.054933 0.000000 165 NI 9 Y -0.000190 -0.000082 -0.048712 0.000000 0.026898 166 NI 9 Z -0.000350 0.000425 -0.026154 0.000000 -0.048923 167 NI 9 X 0.000000 0.000000 0.000000 -0.155379 0.000000 168 NI 9 Y -0.000687 -0.000435 -0.136946 0.000000 0.075040 169 NI 9 Z -0.001471 0.002200 -0.073754 0.000000 -0.136876 170 NI 9 X 0.000000 0.000000 0.000000 0.066595 0.000000 171 NI 9 Y 0.000417 0.000420 0.058973 0.000000 -0.034297 172 NI 9 Z 0.001182 -0.001972 0.030179 0.000000 0.059677 173 NI 9 X 0.000000 0.000000 0.000000 -0.176351 0.000000 174 NI 9 Y -0.001346 -0.000968 -0.152689 0.000000 0.084371 175 NI 9 Z -0.003438 0.004768 -0.081029 0.000000 -0.151672 176 NI 9 X 0.000000 0.000000 0.000000 1.113999 0.000000 177 NI 9 Y 0.005427 0.003017 0.976946 0.000000 -0.530875 178 NI 9 Z 0.011597 -0.015570 0.528689 0.000000 0.972913 179 NI 9 XX 0.461640 0.002683 0.003318 0.000000 0.002424 180 NI 9 YY 0.123085 0.002966 0.002001 0.000000 0.003045 181 NI 9 ZZ 0.233506 0.002479 0.001202 0.000000 -0.001159 182 NI 9 XY 0.000000 0.000000 0.000000 -0.001032 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 -0.002018 0.000000 184 NI 9 YZ 0.363486 -0.000219 -0.002487 0.000000 -0.000081 185 NI 9 XX 1.328644 0.019992 0.010912 0.000000 0.005644 186 NI 9 YY 1.150984 0.020131 0.009889 0.000000 0.006097 187 NI 9 ZZ 1.209625 0.019744 0.009218 0.000000 0.002840 188 NI 9 XY 0.000000 0.000000 0.000000 -0.000752 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 -0.001564 0.000000 190 NI 9 YZ 0.192779 -0.000083 -0.001854 0.000000 -0.000024 191 NI 9 XX -2.959677 -0.062617 -0.027379 0.000000 -0.010986 192 NI 9 YY -3.085578 -0.062467 -0.025770 0.000000 -0.011913 193 NI 9 ZZ -3.045631 -0.061961 -0.024754 0.000000 -0.006478 194 NI 9 XY 0.000000 0.000000 0.000000 0.000948 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.002323 0.000000 196 NI 9 YZ 0.137159 -0.000310 0.002385 0.000000 -0.000181 36 37 38 39 40 0.0558 0.0564 0.0671 0.0974 0.1788 A' A'' A' A'' A' 1 O 1 S 0.001690 0.000000 0.003517 0.000000 0.018454 2 O 1 S 0.004519 0.000000 0.011100 0.000000 0.047593 3 O 1 S -0.044170 0.000000 -0.146482 0.000000 -0.415759 4 O 1 S 0.086309 0.000000 0.295140 0.000000 0.793028 5 O 1 S -0.064286 0.000000 -0.202227 0.000000 -0.761663 6 O 1 X 0.000000 0.088153 0.000000 -0.001817 0.000000 7 O 1 Y -0.150101 0.000000 0.044003 0.000000 0.017261 8 O 1 Z -0.235280 0.000000 -0.029493 0.000000 -0.080258 9 O 1 X 0.000000 0.105039 0.000000 0.009714 0.000000 10 O 1 Y -0.103292 0.000000 0.029789 0.000000 -0.010477 11 O 1 Z -0.168959 0.000000 -0.018713 0.000000 0.002126 12 O 1 X 0.000000 -0.036178 0.000000 -0.022962 0.000000 13 O 1 Y -0.240396 0.000000 0.039311 0.000000 -0.056617 14 O 1 Z -0.336102 0.000000 -0.018816 0.000000 -0.175537 15 O 1 XX -0.020794 0.000000 -0.069468 0.000000 -0.189223 16 O 1 YY -0.012242 0.000000 -0.072732 0.000000 -0.194107 17 O 1 ZZ -0.029529 0.000000 -0.070808 0.000000 -0.192483 18 O 1 XY 0.000000 -0.000244 0.000000 -0.004560 0.000000 19 O 1 XZ 0.000000 0.000153 0.000000 0.003737 0.000000 20 O 1 YZ 0.005994 0.000000 0.001437 0.000000 -0.002227 21 O XXX 0.000000 -0.007351 0.000000 -0.001733 0.000000 22 O YYY 0.000905 0.000000 -0.001528 0.000000 0.003066 23 O ZZZ -0.001174 0.000000 0.000588 0.000000 -0.010559 24 O XXY -0.001201 0.000000 -0.000370 0.000000 0.000436 25 O XXZ -0.001445 0.000000 0.000234 0.000000 -0.003577 26 O YYX 0.000000 -0.003219 0.000000 -0.002072 0.000000 27 O YYZ -0.000563 0.000000 0.000189 0.000000 -0.005964 28 O ZZX 0.000000 -0.003180 0.000000 -0.001513 0.000000 29 O ZZY -0.004313 0.000000 -0.000479 0.000000 0.003468 30 O XYZ 0.000000 0.000175 0.000000 0.000762 0.000000 31 C 2 S -0.002071 0.000000 -0.006241 0.000000 0.035878 32 C 2 S -0.003412 0.000000 -0.009908 0.000000 0.061446 33 C 2 S 0.034744 0.000000 -0.063260 0.000000 -0.192467 34 C 2 S -0.083234 0.000000 0.185762 0.000000 0.274562 35 C 2 S 0.292248 0.000000 0.244213 0.000000 -3.337126 36 C 2 X 0.000000 -0.089602 0.000000 -0.092196 0.000000 37 C 2 Y 0.254806 0.000000 0.032598 0.000000 -0.113848 38 C 2 Z 0.406921 0.000000 -0.037092 0.000000 0.029642 39 C 2 X 0.000000 -0.101588 0.000000 -0.070453 0.000000 40 C 2 Y 0.354858 0.000000 -0.001874 0.000000 -0.622795 41 C 2 Z 0.524508 0.000000 -0.030763 0.000000 0.052072 42 C 2 X 0.000000 0.873597 0.000000 0.465922 0.000000 43 C 2 Y 0.266545 0.000000 -0.190072 0.000000 -0.970430 44 C 2 Z 0.364504 0.000000 0.083854 0.000000 1.683997 45 C 2 XX 0.013544 0.000000 -0.067075 0.000000 -0.050883 46 C 2 YY 0.033182 0.000000 -0.010999 0.000000 -0.083760 47 C 2 ZZ 0.001419 0.000000 -0.020203 0.000000 -0.086711 48 C 2 XY 0.000000 -0.006606 0.000000 0.016998 0.000000 49 C 2 XZ 0.000000 0.008473 0.000000 -0.007343 0.000000 50 C 2 YZ 0.013287 0.000000 -0.013725 0.000000 -0.001842 51 C XXX 0.000000 -0.002048 0.000000 -0.011690 0.000000 52 C YYY -0.021071 0.000000 0.004924 0.000000 0.057498 53 C ZZZ -0.030239 0.000000 -0.000037 0.000000 0.014545 54 C XXY -0.008329 0.000000 0.000762 0.000000 0.019144 55 C XXZ -0.010314 0.000000 0.001299 0.000000 0.007962 56 C YYX 0.000000 -0.000013 0.000000 0.005528 0.000000 57 C YYZ -0.013249 0.000000 -0.002277 0.000000 0.002184 58 C ZZX 0.000000 -0.002186 0.000000 0.001781 0.000000 59 C ZZY -0.008870 0.000000 0.003587 0.000000 0.032227 60 C XYZ 0.000000 -0.000027 0.000000 -0.004749 0.000000 61 N 3 S 0.001541 0.031128 0.017555 0.007445 -0.014136 62 N 3 S 0.005799 0.063799 0.034914 0.011737 -0.046582 63 N 3 S -0.101954 -0.361209 -0.165007 0.038476 0.716288 64 N 3 S 0.218811 0.609842 0.254273 -0.135501 -1.534220 65 N 3 S -0.172005 -0.800748 -0.387781 0.016092 1.412001 66 N 3 X -0.012887 0.117658 0.079684 -0.121631 0.052548 67 N 3 Y -0.084002 -0.057917 0.135950 -0.131359 -0.054515 68 N 3 Z -0.151142 0.001624 -0.076273 0.077915 -0.053784 69 N 3 X -0.021812 -0.011940 0.002666 -0.031822 -0.113737 70 N 3 Y -0.032278 -0.004072 0.010292 0.019366 -0.035191 71 N 3 Z -0.084788 -0.008377 -0.005956 -0.009424 -0.073163 72 N 3 X -0.051735 0.494861 0.347385 -0.607622 1.437310 73 N 3 Y -0.190085 -0.275342 0.673787 -0.824166 -0.437520 74 N 3 Z -0.341140 0.062564 -0.380912 0.476577 0.084961 75 N 3 XX -0.048609 -0.166734 -0.060903 0.016669 0.325091 76 N 3 YY -0.060275 -0.161458 -0.083658 0.030186 0.356932 77 N 3 ZZ -0.038738 -0.168960 -0.078739 0.020706 0.349708 78 N 3 XY 0.011932 0.001783 0.005420 -0.010074 0.014236 79 N 3 XZ 0.018935 -0.001730 -0.005848 0.005578 -0.006866 80 N 3 YZ -0.006336 -0.006236 0.003066 -0.006143 -0.008115 81 N XXX 0.000747 0.014714 0.009548 -0.012522 0.032181 82 N YYY -0.007489 -0.004604 0.018731 -0.020409 -0.004584 83 N ZZZ -0.007309 0.001170 -0.010474 0.012319 0.010566 84 N XXY -0.002302 -0.004797 0.007277 -0.011239 -0.000177 85 N XXZ -0.002586 0.001634 -0.003245 0.006408 0.000270 86 N YYX -0.000863 0.007604 0.005329 -0.006920 0.017408 87 N YYZ -0.004121 -0.001155 -0.005683 0.005685 0.003981 88 N ZZX 0.002857 0.007267 0.004112 -0.004772 0.015462 89 N ZZY -0.001511 -0.002892 0.008474 -0.010074 -0.000432 90 N XYZ 0.000037 0.000686 -0.000533 0.001163 0.000525 91 N 4 S 0.001541 -0.031128 0.017555 -0.007445 -0.014136 92 N 4 S 0.005799 -0.063799 0.034914 -0.011737 -0.046582 93 N 4 S -0.101954 0.361209 -0.165007 -0.038476 0.716288 94 N 4 S 0.218811 -0.609842 0.254273 0.135501 -1.534220 95 N 4 S -0.172005 0.800748 -0.387781 -0.016092 1.412001 96 N 4 X 0.012887 0.117658 -0.079684 -0.121631 -0.052548 97 N 4 Y -0.084002 0.057917 0.135950 0.131359 -0.054515 98 N 4 Z -0.151142 -0.001624 -0.076273 -0.077915 -0.053784 99 N 4 X 0.021812 -0.011940 -0.002666 -0.031822 0.113737 100 N 4 Y -0.032278 0.004072 0.010292 -0.019366 -0.035191 101 N 4 Z -0.084788 0.008377 -0.005956 0.009424 -0.073163 102 N 4 X 0.051735 0.494861 -0.347385 -0.607622 -1.437310 103 N 4 Y -0.190085 0.275342 0.673787 0.824166 -0.437520 104 N 4 Z -0.341140 -0.062564 -0.380912 -0.476577 0.084961 105 N 4 XX -0.048609 0.166734 -0.060903 -0.016669 0.325091 106 N 4 YY -0.060275 0.161458 -0.083658 -0.030186 0.356932 107 N 4 ZZ -0.038738 0.168960 -0.078739 -0.020706 0.349708 108 N 4 XY -0.011932 0.001783 -0.005420 -0.010074 -0.014236 109 N 4 XZ -0.018935 -0.001730 0.005848 0.005578 0.006866 110 N 4 YZ -0.006336 0.006236 0.003066 0.006143 -0.008115 111 N XXX -0.000747 0.014714 -0.009548 -0.012522 -0.032181 112 N YYY -0.007489 0.004604 0.018731 0.020409 -0.004584 113 N ZZZ -0.007309 -0.001170 -0.010474 -0.012319 0.010566 114 N XXY -0.002302 0.004797 0.007277 0.011239 -0.000177 115 N XXZ -0.002586 -0.001634 -0.003245 -0.006408 0.000270 116 N YYX 0.000863 0.007604 -0.005329 -0.006920 -0.017408 117 N YYZ -0.004121 0.001155 -0.005683 -0.005685 0.003981 118 N ZZX -0.002857 0.007267 -0.004112 -0.004772 -0.015462 119 N ZZY -0.001511 0.002892 0.008474 0.010074 -0.000432 120 N XYZ -0.000037 0.000686 0.000533 0.001163 -0.000525 121 H 5 S -0.007946 0.015506 0.029861 -0.012884 -0.009783 122 H 5 S -0.024593 -0.024049 0.069418 -0.108283 0.093198 123 H 5 S 0.048566 1.172386 1.451392 -1.404529 0.422194 124 H 5 X -0.003030 -0.018285 -0.022817 0.013357 0.013138 125 H 5 Y -0.008201 -0.010599 -0.004909 0.005332 -0.012555 126 H 5 Z -0.009269 0.009203 0.007780 -0.006157 0.005894 127 H 6 S -0.007946 -0.015506 0.029861 0.012884 -0.009783 128 H 6 S -0.024593 0.024049 0.069418 0.108283 0.093198 129 H 6 S 0.048566 -1.172386 1.451392 1.404529 0.422194 130 H 6 X 0.003030 -0.018285 0.022817 0.013357 -0.013138 131 H 6 Y -0.008201 0.010599 -0.004909 -0.005332 -0.012555 132 H 6 Z -0.009269 -0.009203 0.007780 0.006157 0.005894 133 H 7 S -0.014245 0.030030 -0.006997 0.021240 0.026712 134 H 7 S -0.044664 0.015795 -0.058518 0.067631 0.138766 135 H 7 S 0.095429 1.087573 -1.008059 1.701271 0.300439 136 H 7 X 0.001151 -0.001569 0.001971 -0.009554 0.012672 137 H 7 Y -0.002921 0.018549 -0.009853 0.019363 -0.003779 138 H 7 Z -0.014346 -0.008293 0.003282 -0.007424 -0.000749 139 H 8 S -0.014245 -0.030030 -0.006997 -0.021240 0.026712 140 H 8 S -0.044664 -0.015795 -0.058518 -0.067631 0.138766 141 H 8 S 0.095429 -1.087573 -1.008059 -1.701271 0.300439 142 H 8 X -0.001151 -0.001569 -0.001971 -0.009554 -0.012672 143 H 8 Y -0.002921 -0.018549 -0.009853 -0.019363 -0.003779 144 H 8 Z -0.014346 0.008293 0.003282 0.007424 -0.000749 145 NI 9 S -0.000014 0.000000 0.000050 0.000000 0.000527 146 NI 9 S -0.000020 0.000000 0.000074 0.000000 0.000634 147 NI 9 S -0.000100 0.000000 0.000360 0.000000 0.004645 148 NI 9 S -0.000069 0.000000 0.000249 0.000000 0.003255 149 NI 9 S -0.000221 0.000000 0.000750 0.000000 0.014928 150 NI 9 S 0.000290 0.000000 -0.001072 0.000000 -0.011336 151 NI 9 S 0.001007 0.000000 -0.003381 0.000000 -0.059277 152 NI 9 S -0.035011 0.000000 0.104294 0.000000 1.318461 153 NI 9 S 0.169228 0.000000 -0.505606 0.000000 -6.464811 154 NI 9 S -0.185897 0.000000 0.547856 0.000000 6.904574 155 NI 9 X 0.000000 0.000087 0.000000 -0.000179 0.000000 156 NI 9 Y -0.000514 0.000000 -0.000380 0.000000 -0.000366 157 NI 9 Z -0.000857 0.000000 0.001434 0.000000 0.001508 158 NI 9 X 0.000000 0.000121 0.000000 -0.000237 0.000000 159 NI 9 Y -0.000717 0.000000 -0.000522 0.000000 -0.000454 160 NI 9 Z -0.001189 0.000000 0.001972 0.000000 0.001873 161 NI 9 X 0.000000 0.000018 0.000000 -0.000067 0.000000 162 NI 9 Y -0.000090 0.000000 -0.000089 0.000000 -0.000229 163 NI 9 Z -0.000167 0.000000 0.000330 0.000000 0.000921 164 NI 9 X 0.000000 -0.000204 0.000000 0.000505 0.000000 165 NI 9 Y 0.001161 0.000000 0.000924 0.000000 0.001293 166 NI 9 Z 0.001982 0.000000 -0.003463 0.000000 -0.005247 167 NI 9 X 0.000000 -0.000504 0.000000 0.000812 0.000000 168 NI 9 Y 0.003084 0.000000 0.002163 0.000000 0.001030 169 NI 9 Z 0.005031 0.000000 -0.008068 0.000000 -0.004237 170 NI 9 X 0.000000 0.000143 0.000000 0.000282 0.000000 171 NI 9 Y -0.001088 0.000000 -0.000635 0.000000 0.002132 172 NI 9 Z -0.001596 0.000000 0.001826 0.000000 -0.009175 173 NI 9 X 0.000000 -0.000417 0.000000 -0.000548 0.000000 174 NI 9 Y 0.002942 0.000000 0.001509 0.000000 -0.005414 175 NI 9 Z 0.004405 0.000000 -0.005044 0.000000 0.022647 176 NI 9 X 0.000000 0.003645 0.000000 -0.005780 0.000000 177 NI 9 Y -0.022042 0.000000 -0.015194 0.000000 -0.006169 178 NI 9 Z -0.036104 0.000000 0.057332 0.000000 0.025509 179 NI 9 XX -0.001948 0.000000 0.007106 0.000000 0.108009 180 NI 9 YY -0.002057 0.000000 0.007373 0.000000 0.108964 181 NI 9 ZZ -0.001924 0.000000 0.006507 0.000000 0.103994 182 NI 9 XY 0.000000 -0.000008 0.000000 -0.000036 0.000000 183 NI 9 XZ 0.000000 0.000036 0.000000 0.000206 0.000000 184 NI 9 YZ 0.000332 0.000000 -0.000153 0.000000 0.000030 185 NI 9 XX -0.014972 0.000000 0.045939 0.000000 0.605906 186 NI 9 YY -0.015037 0.000000 0.046075 0.000000 0.606232 187 NI 9 ZZ -0.014920 0.000000 0.045348 0.000000 0.601730 188 NI 9 XY 0.000000 -0.000007 0.000000 -0.000036 0.000000 189 NI 9 XZ 0.000000 0.000031 0.000000 0.000191 0.000000 190 NI 9 YZ 0.000246 0.000000 -0.000032 0.000000 0.000484 191 NI 9 XX 0.046754 0.000000 -0.137955 0.000000 -1.717611 192 NI 9 YY 0.046754 0.000000 -0.137865 0.000000 -1.716257 193 NI 9 ZZ 0.046575 0.000000 -0.136584 0.000000 -1.705435 194 NI 9 XY 0.000000 0.000013 0.000000 0.000093 0.000000 195 NI 9 XZ 0.000000 -0.000058 0.000000 -0.000398 0.000000 196 NI 9 YZ -0.000266 0.000000 -0.000418 0.000000 -0.004190 ---------------------------------- properties for the U-B3LYP density ---------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -2787.7728555417 TWO ELECTRON ENERGY = 861.7840498615 NUCLEAR REPULSION ENERGY = 192.3586224738 ------------------ TOTAL ENERGY = -1733.6301832063 ELECTRON-ELECTRON POTENTIAL ENERGY = 861.7840498615 NUCLEUS-ELECTRON POTENTIAL ENERGY = -4518.4107909152 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 192.3586224738 ------------------ TOTAL POTENTIAL ENERGY = -3464.2681185799 TOTAL KINETIC ENERGY = 1730.6379353735 VIRIAL RATIO (V/T) = 2.0017289855 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL ALPHA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 9 1.000000 1.000000 1.000000 1.000000 1.000000 6 7 8 9 10 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.999733 0.000005 -0.000005 -0.000091 0.000000 2 0.000259 -0.000019 0.000170 0.999915 0.000000 3 0.000004 0.499913 0.499836 0.000067 0.000000 4 0.000004 0.499913 0.499836 0.000067 0.000000 5 0.000000 0.000049 0.000034 0.000011 0.000000 6 0.000000 0.000049 0.000034 0.000011 0.000000 7 0.000000 0.000046 0.000048 0.000009 0.000000 8 0.000000 0.000046 0.000048 0.000009 0.000000 9 0.000000 0.000000 0.000000 0.000000 1.000000 11 12 13 14 15 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.493423 0.206357 2 0.000000 0.000000 0.000000 0.313492 0.179653 3 0.000000 0.000000 0.000000 0.087421 0.257506 4 0.000000 0.000000 0.000000 0.087421 0.257506 5 0.000000 0.000000 0.000000 0.005676 0.018870 6 0.000000 0.000000 0.000000 0.005676 0.018870 7 0.000000 0.000000 0.000000 0.003445 0.030619 8 0.000000 0.000000 0.000000 0.003445 0.030619 9 1.000000 1.000000 1.000000 0.000000 0.000000 16 17 18 19 20 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.003595 0.046939 0.046616 0.061735 0.010578 2 0.112129 0.236781 0.197514 0.019943 0.099418 3 0.359506 0.263646 0.264918 0.287890 0.289678 4 0.359506 0.263646 0.264918 0.287890 0.289678 5 0.045830 0.061370 0.004224 0.071227 0.136251 6 0.045830 0.061370 0.004224 0.071227 0.136251 7 0.036802 0.033124 0.108793 0.100044 0.019073 8 0.036802 0.033124 0.108793 0.100044 0.019073 9 0.000000 0.000000 0.000000 0.000000 0.000000 21 22 23 24 25 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.241177 0.695547 0.082985 0.525783 0.740750 2 0.393931 0.196744 0.015512 0.023893 0.054872 3 0.180639 0.033182 0.442195 0.222425 0.088168 4 0.180639 0.033182 0.442195 0.222425 0.088168 5 0.000707 0.003682 0.003304 0.001009 0.002673 6 0.000707 0.003682 0.003304 0.001009 0.002673 7 0.001100 0.016989 0.005253 0.001722 0.011348 8 0.001100 0.016989 0.005253 0.001722 0.011348 9 0.000001 0.000004 0.000000 0.000011 0.000000 26 27 28 29 30 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000003 0.000000 0.000001 0.000000 0.000054 3 0.000000 0.000000 0.000000 0.000000 -0.000002 4 0.000000 0.000000 0.000000 0.000000 -0.000002 5 0.000000 0.000000 0.000000 0.000000 0.000002 6 0.000000 0.000000 0.000000 0.000000 0.000002 7 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.999997 1.000000 0.999999 1.000000 0.999947 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL BETA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 9 1.000000 1.000000 1.000000 1.000000 1.000000 6 7 8 9 10 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.999733 0.000005 -0.000005 -0.000091 0.000000 2 0.000259 -0.000019 0.000170 0.999915 0.000000 3 0.000004 0.499913 0.499836 0.000067 0.000000 4 0.000004 0.499913 0.499836 0.000067 0.000000 5 0.000000 0.000049 0.000034 0.000011 0.000000 6 0.000000 0.000049 0.000034 0.000011 0.000000 7 0.000000 0.000046 0.000048 0.000009 0.000000 8 0.000000 0.000046 0.000048 0.000009 0.000000 9 0.000000 0.000000 0.000000 0.000000 1.000000 11 12 13 14 15 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.493423 0.206357 2 0.000000 0.000000 0.000000 0.313492 0.179653 3 0.000000 0.000000 0.000000 0.087421 0.257506 4 0.000000 0.000000 0.000000 0.087421 0.257506 5 0.000000 0.000000 0.000000 0.005676 0.018870 6 0.000000 0.000000 0.000000 0.005676 0.018870 7 0.000000 0.000000 0.000000 0.003445 0.030619 8 0.000000 0.000000 0.000000 0.003445 0.030619 9 1.000000 1.000000 1.000000 0.000000 0.000000 16 17 18 19 20 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.003595 0.046939 0.046616 0.061735 0.010578 2 0.112129 0.236781 0.197514 0.019943 0.099418 3 0.359506 0.263646 0.264918 0.287890 0.289678 4 0.359506 0.263646 0.264918 0.287890 0.289678 5 0.045830 0.061370 0.004224 0.071227 0.136251 6 0.045830 0.061370 0.004224 0.071227 0.136251 7 0.036802 0.033124 0.108793 0.100044 0.019073 8 0.036802 0.033124 0.108793 0.100044 0.019073 9 0.000000 0.000000 0.000000 0.000000 0.000000 21 22 23 24 25 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.241177 0.695547 0.082985 0.525783 0.740750 2 0.393931 0.196744 0.015512 0.023893 0.054872 3 0.180639 0.033182 0.442195 0.222425 0.088168 4 0.180639 0.033182 0.442195 0.222425 0.088168 5 0.000707 0.003682 0.003304 0.001009 0.002673 6 0.000707 0.003682 0.003304 0.001009 0.002673 7 0.001100 0.016989 0.005253 0.001722 0.011348 8 0.001100 0.016989 0.005253 0.001722 0.011348 9 0.000001 0.000004 0.000000 0.000011 0.000000 26 27 28 29 30 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000003 0.000000 0.000001 0.000000 0.000054 3 0.000000 0.000000 0.000000 0.000000 -0.000002 4 0.000000 0.000000 0.000000 0.000000 -0.000002 5 0.000000 0.000000 0.000000 0.000000 0.000002 6 0.000000 0.000000 0.000000 0.000000 0.000002 7 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.999997 1.000000 0.999999 1.000000 0.999947 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 O 0.000000 0.000000 2 C 0.000000 0.000000 3 N 0.000000 0.000000 4 N 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 NI 0.000000 0.000000 ********* ALL ELECTRONS ******** ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.06489 1.04133 2 O 1 S 0.85886 0.81633 3 O 1 S 0.07813 0.31550 4 O 1 S 1.28260 0.38251 5 O 1 S 0.65148 0.39413 6 O 1 X 0.80490 0.58933 7 O 1 Y 0.66046 0.46094 8 O 1 Z 0.65990 0.47492 9 O 1 X 0.63394 0.44792 10 O 1 Y 0.44742 0.36830 11 O 1 Z 0.51834 0.38042 12 O 1 X 0.32963 0.30165 13 O 1 Y 0.20141 0.24174 14 O 1 Z 0.24975 0.26533 15 O 1 XX -0.05656 0.19026 16 O 1 YY -0.04132 0.18459 17 O 1 ZZ -0.04939 0.19138 18 O 1 XY 0.00235 0.00148 19 O 1 XZ 0.00089 0.00060 20 O 1 YZ 0.00513 0.00760 21 O XXX -0.00431 0.21052 22 O YYY 0.00891 0.19113 23 O ZZZ -0.00035 0.17863 24 O XXY -0.00166 0.07316 25 O XXZ -0.00204 0.07876 26 O YYX 0.00133 0.10075 27 O YYZ 0.00321 0.09916 28 O ZZX 0.00012 0.10029 29 O ZZY 0.00201 0.08750 30 O XYZ 0.00021 0.00040 31 C 2 S 1.11342 1.06259 32 C 2 S 0.81076 0.78754 33 C 2 S 0.13165 0.25209 34 C 2 S 0.78735 0.24269 35 C 2 S 0.09761 0.17074 36 C 2 X 0.53583 0.33020 37 C 2 Y 0.54730 0.34644 38 C 2 Z 0.45542 0.29299 39 C 2 X 0.29235 0.23464 40 C 2 Y 0.26092 0.22630 41 C 2 Z 0.30624 0.23125 42 C 2 X 0.03266 0.12644 43 C 2 Y 0.05429 0.14007 44 C 2 Z 0.05274 0.13444 45 C 2 XX 0.03166 0.14562 46 C 2 YY 0.04433 0.16134 47 C 2 ZZ 0.00567 0.12192 48 C 2 XY 0.05517 0.08003 49 C 2 XZ 0.03410 0.04939 50 C 2 YZ 0.02130 0.03289 51 C XXX 0.00103 0.15706 52 C YYY 0.00519 0.16369 53 C ZZZ -0.00450 0.11770 54 C XXY 0.00153 0.08181 55 C XXZ 0.00429 0.07259 56 C YYX 0.00593 0.09397 57 C YYZ 0.00517 0.08234 58 C ZZX -0.00293 0.06628 59 C ZZY -0.00265 0.06625 60 C XYZ 0.00471 0.01296 61 N 3 S 1.07748 1.04223 62 N 3 S 0.84459 0.80464 63 N 3 S 0.11428 0.27848 64 N 3 S 0.96341 0.30898 65 N 3 S 0.47916 0.26895 66 N 3 X 0.57266 0.39453 67 N 3 Y 0.60596 0.42921 68 N 3 Z 0.69588 0.50780 69 N 3 X 0.42731 0.31826 70 N 3 Y 0.46298 0.35445 71 N 3 Z 0.58391 0.41554 72 N 3 X 0.15562 0.18434 73 N 3 Y 0.19769 0.22993 74 N 3 Z 0.37203 0.31583 75 N 3 XX 0.00197 0.16426 76 N 3 YY -0.00399 0.16532 77 N 3 ZZ -0.02242 0.14228 78 N 3 XY 0.00356 0.00658 79 N 3 XZ 0.00393 0.00611 80 N 3 YZ 0.00214 0.00338 81 N XXX 0.00763 0.18200 82 N YYY 0.00685 0.19124 83 N ZZZ -0.00793 0.18997 84 N XXY 0.00430 0.09026 85 N XXZ 0.00629 0.10597 86 N YYX 0.00201 0.08126 87 N YYZ 0.00207 0.10264 88 N ZZX -0.00296 0.07430 89 N ZZY -0.00306 0.08115 90 N XYZ 0.00065 0.00212 91 N 4 S 1.07748 1.04223 92 N 4 S 0.84459 0.80464 93 N 4 S 0.11428 0.27848 94 N 4 S 0.96341 0.30898 95 N 4 S 0.47916 0.26895 96 N 4 X 0.57266 0.39453 97 N 4 Y 0.60596 0.42921 98 N 4 Z 0.69588 0.50780 99 N 4 X 0.42731 0.31826 100 N 4 Y 0.46298 0.35445 101 N 4 Z 0.58391 0.41554 102 N 4 X 0.15562 0.18434 103 N 4 Y 0.19769 0.22993 104 N 4 Z 0.37203 0.31583 105 N 4 XX 0.00197 0.16426 106 N 4 YY -0.00399 0.16532 107 N 4 ZZ -0.02242 0.14228 108 N 4 XY 0.00356 0.00658 109 N 4 XZ 0.00393 0.00611 110 N 4 YZ 0.00214 0.00338 111 N XXX 0.00763 0.18200 112 N YYY 0.00685 0.19124 113 N ZZZ -0.00793 0.18997 114 N XXY 0.00430 0.09026 115 N XXZ 0.00629 0.10597 116 N YYX 0.00201 0.08126 117 N YYZ 0.00207 0.10264 118 N ZZX -0.00296 0.07430 119 N ZZY -0.00306 0.08115 120 N XYZ 0.00065 0.00212 121 H 5 S 0.27590 0.23010 122 H 5 S 0.35694 0.30447 123 H 5 S 0.05191 0.12044 124 H 5 X 0.01013 0.01923 125 H 5 Y 0.00617 0.01222 126 H 5 Z 0.00880 0.01879 127 H 6 S 0.27590 0.23010 128 H 6 S 0.35694 0.30447 129 H 6 S 0.05191 0.12044 130 H 6 X 0.01013 0.01923 131 H 6 Y 0.00617 0.01222 132 H 6 Z 0.00880 0.01879 133 H 7 S 0.27833 0.23633 134 H 7 S 0.37819 0.31402 135 H 7 S 0.05446 0.12085 136 H 7 X 0.00389 0.00644 137 H 7 Y 0.01244 0.02391 138 H 7 Z 0.00951 0.02087 139 H 8 S 0.27833 0.23633 140 H 8 S 0.37819 0.31402 141 H 8 S 0.05446 0.12085 142 H 8 X 0.00389 0.00644 143 H 8 Y 0.01244 0.02391 144 H 8 Z 0.00951 0.02087 145 NI 9 S 0.30852 0.34764 146 NI 9 S 0.66437 0.70223 147 NI 9 S 0.76097 0.66684 148 NI 9 S 0.21840 0.39245 149 NI 9 S 0.97810 0.87676 150 NI 9 S 1.01385 0.94183 151 NI 9 S 1.02702 0.48294 152 NI 9 S 1.05348 0.44018 153 NI 9 S -4.58531 0.17277 154 NI 9 S 9.40040 0.26532 155 NI 9 X 0.68228 0.68830 156 NI 9 Y 0.68220 0.68827 157 NI 9 Z 0.68222 0.68828 158 NI 9 X 0.86355 0.84668 159 NI 9 Y 0.86346 0.84684 160 NI 9 Z 0.86349 0.84679 161 NI 9 X 0.46093 0.48938 162 NI 9 Y 0.46100 0.48964 163 NI 9 Z 0.46098 0.48957 164 NI 9 X 0.58302 0.58351 165 NI 9 Y 0.58558 0.58547 166 NI 9 Z 0.58481 0.58492 167 NI 9 X 1.02573 0.89381 168 NI 9 Y 1.02798 0.89460 169 NI 9 Z 1.02746 0.89445 170 NI 9 X 0.37291 0.42658 171 NI 9 Y 0.36792 0.42397 172 NI 9 Z 0.36935 0.42470 173 NI 9 X 0.01093 0.06642 174 NI 9 Y 0.01111 0.06587 175 NI 9 Z 0.01096 0.06599 176 NI 9 X 0.00067 0.00533 177 NI 9 Y 0.00075 0.00534 178 NI 9 Z 0.00083 0.00541 179 NI 9 XX 0.67778 1.02721 180 NI 9 YY 0.84066 0.99560 181 NI 9 ZZ 0.83407 1.05065 182 NI 9 XY 1.20135 1.15006 183 NI 9 XZ 1.19647 1.14536 184 NI 9 YZ 0.85575 0.81920 185 NI 9 XX 0.36889 0.37566 186 NI 9 YY 1.04595 0.50782 187 NI 9 ZZ 0.84373 0.48650 188 NI 9 XY 0.57606 0.63170 189 NI 9 XZ 0.57778 0.63343 190 NI 9 YZ 0.41381 0.45363 191 NI 9 XX -1.23962 0.17685 192 NI 9 YY -1.93956 0.35668 193 NI 9 ZZ -1.70337 0.30232 194 NI 9 XY 0.22259 0.21824 195 NI 9 XZ 0.22574 0.22120 196 NI 9 YZ 0.16191 0.15864 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 7.7884128 2 0.7277479 4.3668094 3 -0.1127902 0.3310468 6.7534186 4 -0.1127902 0.3310468 -0.1233028 6.7534186 5 0.0046985 -0.0179540 0.3565819 0.0065315 0.3832663 6 0.0046985 -0.0179540 0.0065315 0.3565819 -0.0002926 7 0.0051294 -0.0161386 0.3373788 0.0051209 -0.0229430 8 0.0051294 -0.0161386 0.0051209 0.3373788 -0.0000476 9 0.0000124 0.0000597 -0.0000006 -0.0000006 0.0000006 6 7 8 9 6 0.3832663 7 -0.0000476 0.4296348 8 -0.0229430 -0.0013080 0.4296348 9 0.0000006 0.0000000 0.0000000 27.9998475 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.310249 -0.310249 8.176581 -0.176581 2 C 5.688525 0.311475 6.084249 -0.084249 3 N 7.553985 -0.553985 7.442004 -0.442004 4 N 7.553985 -0.553985 7.442004 -0.442004 5 H 0.709842 0.290158 0.705252 0.294748 6 H 0.709842 0.290158 0.705252 0.294748 7 H 0.736827 0.263173 0.722403 0.277597 8 H 0.736827 0.263173 0.722403 0.277597 9 NI 27.999920 0.000080 27.999852 0.000148 ------------------------------- 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 1.218 2.048 2 3 1.377 1.109 2 4 1.377 1.109 3 5 1.004 0.895 3 7 1.004 0.901 4 6 1.004 0.895 4 8 1.004 0.901 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 2.182 2.182 0.000 2 C 4.292 4.292 0.000 3 N 2.958 2.958 0.000 4 N 2.958 2.958 0.000 5 H 0.926 0.926 0.000 6 H 0.926 0.926 0.000 7 H 0.930 0.930 0.000 8 H 0.930 0.930 0.000 9 NI 0.000 0.000 0.000 ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- 1 O 8.0 0.0000000 2 C 6.0 0.0000000 3 N 7.0 0.0000000 4 N 7.0 0.0000000 5 H 1.0 0.0000000 6 H 1.0 0.0000000 7 H 1.0 0.0000000 8 H 1.0 0.0000000 9 NI 28.0 0.0000011 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 1.253676 5.568400 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 4.187985 -1.564546 4.470685 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.11 , TOTAL = 8994.7 SECONDS ( 149.9 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 8760.0 SECONDS ( 146.0 MIN) CPU UTILIZATION: STEP = 75.91%, TOTAL = 102.68% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 8994.7 SECONDS ( 149.9 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8760.0 SECONDS ( 146.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.68% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -1733.6301832063 0.000000000E+00 1.131035342E-04 1.157424237E-04 0.000000000E+00-1.256906215E-04 -2.093391307E-04 4.416093497E-06-2.391548705E-06 3.220398542E-05-4.416093497E-06 -2.391548705E-06 3.220398542E-05 3.286951387E-07-7.092137481E-06-7.268345991E-06 -3.286951387E-07-7.092137481E-06-7.268345991E-06 3.735989240E-06 2.702001420E-05 5.458901764E-06-3.735989240E-06 2.702001420E-05 5.458901764E-06 8.059014675E-22 -2.248556865E-05 3.280762457E-05 3.160558393E-14 4.187985411E+00-1.564545976E+00 ......END OF GEOMETRY SEARCH...... CPU TIME: STEP = 0.00 , TOTAL = 8994.7 SECONDS ( 149.9 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8760.0 SECONDS ( 146.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.68% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 125.96000 COORD 2= 0.00000 HAS ENERGY VALUE -1733.6301832063 O 0.00000 0.33255 0.35715 C 0.00000 1.37200 -0.27739 N -1.16159 1.98867 -0.68569 N 1.16159 1.98867 -0.68569 H -2.01568 1.61419 -0.31313 H 2.01568 1.61419 -0.31313 H -1.18225 2.91917 -1.06266 H 1.18225 2.91917 -1.06266 NI 0.00000 -0.14419 6.33818 ---------------------------------- ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 1 NUMBER OF BONDS 8 NUMBER OF ANGLES KEPT 10 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 6 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 4 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 2 TOTAL NUMBER OF PRIMITIVES 28 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 2 2 1 9 2 1 1 9 3 1 1 2 4 1 2 3 5 1 2 4 6 1 3 5 7 1 3 7 8 1 4 6 9 1 4 8 10 2 1 2 3 11 2 1 2 4 12 2 2 3 5 13 2 2 3 7 14 2 2 4 6 15 2 2 4 8 16 2 3 2 4 17 2 5 3 7 18 2 6 4 8 19 3 1 2 3 5 20 3 1 2 4 6 21 3 3 2 1 9 22 3 3 2 4 8 23 3 4 2 1 9 24 3 4 2 3 7 25 4 1 2 3 7 26 4 1 2 4 8 27 4 3 2 4 6 28 4 4 2 3 5 ** GEOMETRY CONSTRAINTS ARE BEING APPLIED. ** TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00795497 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001169 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 1 NUMBER OF BONDS 8 NUMBER OF ANGLES KEPT 10 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 6 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 4 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 2 TOTAL NUMBER OF PRIMITIVES 28 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 2 2 1 9 2 1 1 9 3 1 1 2 4 1 2 3 5 1 2 4 6 1 3 5 7 1 3 7 8 1 4 6 9 1 4 8 10 2 1 2 3 11 2 1 2 4 12 2 2 3 5 13 2 2 3 7 14 2 2 4 6 15 2 2 4 8 16 2 3 2 4 17 2 5 3 7 18 2 6 4 8 19 3 1 2 3 5 20 3 1 2 4 6 21 3 3 2 1 9 22 3 3 2 4 8 23 3 4 2 1 9 24 3 4 2 3 7 25 4 1 2 3 7 26 4 1 2 4 8 27 4 3 2 4 6 28 4 4 2 3 5 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- ** GEOMETRY CONSTRAINTS ARE BEING APPLIED. ** TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.04221854 OBTAINING INITIAL HESSIAN, HESS=GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 200 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 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 = 50 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 1NSERCH= 0 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.4601033407 0.4349246600 C 6.0 0.0000000000 1.4081436594 -0.3294846249 N 7.0 1.1615913248 1.9664412119 -0.8145575580 H 1.0 2.0156842492 1.6436233128 -0.3964302660 H 1.0 1.1822527475 2.8399767437 -1.3093964396 NI 28.0 0.0000000000 -0.1744204237 6.4012786214 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.4601033407 0.4349246600 C 6.0 0.0000000000 1.4081436594 -0.3294846249 N 7.0 -1.1615913248 1.9664412119 -0.8145575580 N 7.0 1.1615913248 1.9664412119 -0.8145575580 H 1.0 -2.0156842492 1.6436233128 -0.3964302660 H 1.0 2.0156842492 1.6436233128 -0.3964302660 H 1.0 -1.1822527475 2.8399767437 -1.3093964396 H 1.0 1.1822527475 2.8399767437 -1.3093964396 NI 28.0 0.0000000000 -0.1744204237 6.4012786214 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 2.3553218 134.9500000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3013589 1.2178268 4 STRETCH 2 3 2.6022606 1.3770571 5 STRETCH 2 4 2.6022606 1.3770571 6 STRETCH 3 5 1.8977559 1.0042492 7 STRETCH 3 7 1.8976055 1.0041697 8 STRETCH 4 6 1.8977559 1.0042492 9 STRETCH 4 8 1.8976055 1.0041697 10 BEND 1 2 3 2.1373372 122.4604012 11 BEND 1 2 4 2.1373372 122.4604012 12 BEND 2 3 5 2.0268593 116.1304816 13 BEND 2 3 7 2.1455478 122.9308358 14 BEND 2 4 6 2.0268593 116.1304816 15 BEND 2 4 8 2.1455478 122.9308358 16 BEND 3 2 4 2.0076508 115.0299172 17 BEND 5 3 7 2.0570411 117.8597755 18 BEND 6 4 8 2.0570411 117.8597755 19 TORSION 1 2 3 5 0.1590733 9.1142308 20 TORSION 1 2 4 6 -0.1590733 -9.1142308 21 TORSION 3 2 1 9 -1.5941912 -91.3404292 22 TORSION 3 2 4 8 0.2388279 13.6838290 23 TORSION 4 2 1 9 1.5941912 91.3404292 24 TORSION 4 2 3 7 -0.2388279 -13.6838290 25 PLA.BEND 1 2 3 7 -0.1644472 -9.4221291 26 PLA.BEND 1 2 4 8 0.1644472 9.4221291 27 PLA.BEND 3 2 4 6 -0.1046149 -5.9939908 28 PLA.BEND 4 2 3 5 0.1046149 5.9939908 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 8994.7 SECONDS ( 149.9 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 8760.0 SECONDS ( 146.0 MIN) CPU UTILIZATION: STEP = 77.34%, TOTAL = 102.68% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 31834396 6370 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.34 , TOTAL = 9002.0 SECONDS ( 150.0 MIN) WALL CLOCK TIME: STEP = 7.69 , TOTAL = 8767.7 SECONDS ( 146.1 MIN) CPU UTILIZATION: STEP = 95.52%, TOTAL = 102.67% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.608694717 -1733.608694717 0.052841480 0.044773299 2 1 -1733.629801555 -0.021106838 0.019392256 0.008600735 3 2 -1733.630060909 -0.000259354 0.085472570 0.004126888 4 3 -1733.630123952 -0.000063042 0.240159993 0.003032892 5 4 -1733.630147319 -0.000023367 0.553115269 0.000574871 6 5 -1733.630147638 -0.000000319 0.423307043 0.001328044 7 6 -1733.630149009 -0.000001371 0.001330870 0.000314437 8 7 -1733.630149209 -0.000000200 0.035978539 0.000111572 9 8 -1733.630149222 -0.000000013 0.003353741 0.000009843 10 9 -1733.630149224 -0.000000002 0.005071104 0.000009976 11 10 -1733.630149226 -0.000000002 0.002858044 0.000006498 12 11 -1733.630149226 -0.000000001 0.004948398 0.000006612 13 12 -1733.630149226 0.000000000 0.005903725 0.000010380 14 13 -1733.630149227 -0.000000001 0.005422666 0.000008802 15 14 -1733.630149228 -0.000000001 0.000291973 0.000007572 16 15 -1733.630149227 0.000000000 0.001315512 0.000008483 17 16 -1733.630149229 -0.000000001 0.002060062 0.000007341 18 17 -1733.630149232 -0.000000003 0.001518472 0.000006870 19 18 -1733.630149235 -0.000000003 0.002375460 0.000005473 20 19 -1733.630149239 -0.000000005 0.002853834 0.000005716 21 20 -1733.630149245 -0.000000006 0.001758469 0.000005890 22 21 -1733.630149244 0.000000001 0.000995769 0.000005392 23 22 -1733.630149244 0.000000001 0.000232311 0.000005398 24 23 -1733.630149244 0.000000000 0.000347063 0.000005334 25 24 -1733.630149245 -0.000000001 0.001539852 0.000005294 26 25 -1733.630149245 0.000000000 0.004052559 0.000005225 27 26 -1733.630149247 -0.000000002 0.004266074 0.000005300 28 27 -1733.630149248 -0.000000001 0.001903185 0.000005302 29 28 -1733.630149249 -0.000000001 0.001862186 0.000005371 30 29 -1733.630149250 -0.000000001 0.000422686 0.000005452 31 30 -1733.630149250 -0.000000001 0.001365858 0.000005305 32 31 -1733.630149251 -0.000000001 0.007924227 0.000005146 33 32 -1733.630149260 -0.000000009 0.004182915 0.000005999 34 33 -1733.630149262 -0.000000002 0.001913562 0.000005430 35 34 -1733.630149263 0.000000000 0.001509652 0.000005706 36 35 -1733.630149263 0.000000000 0.002031669 0.000005844 37 36 -1733.630149263 0.000000000 0.000281005 0.000005864 38 37 -1733.630149262 0.000000000 0.000506859 0.000005795 39 38 -1733.630149262 0.000000000 0.000685151 0.000005777 40 39 -1733.630149262 0.000000000 0.000665030 0.000005677 41 40 -1733.630149262 -0.000000001 0.004068150 0.000005645 42 41 -1733.630149266 -0.000000003 0.001072246 0.000005971 43 42 -1733.630149265 0.000000000 0.003949704 0.000005581 44 43 -1733.630149265 0.000000001 0.002799344 0.000005578 45 44 -1733.630149264 0.000000000 0.001516791 0.000005845 46 45 -1733.630149266 -0.000000002 0.000662568 0.000006086 47 46 -1733.630149266 0.000000000 0.000990488 0.000006372 48 47 -1733.630149266 0.000000000 0.001811765 0.000005859 49 48 -1733.630149269 -0.000000003 0.001880955 0.000004890 50 49 -1733.630149272 -0.000000003 0.001413590 0.000004784 51 50 -1733.630149274 -0.000000002 0.000425440 0.000004591 52 51 -1733.630149275 -0.000000001 0.000418999 0.000004380 53 52 -1733.630149275 0.000000000 0.000342018 0.000004327 54 53 -1733.630149276 -0.000000001 0.001096146 0.000004347 55 54 -1733.630149277 -0.000000001 0.002987612 0.000004351 56 55 -1733.630149275 0.000000002 0.001231083 0.000004541 57 56 -1733.630149274 0.000000001 0.000439967 0.000004390 58 57 -1733.630149274 0.000000000 0.000501684 0.000004360 59 58 -1733.630149273 0.000000000 0.000849001 0.000004341 60 59 -1733.630149274 -0.000000001 0.000284852 0.000004528 61 60 -1733.630149275 0.000000000 0.001626167 0.000004414 62 61 -1733.630149276 -0.000000001 0.003188572 0.000004456 63 62 -1733.630149276 0.000000000 0.000754399 0.000004652 64 63 -1733.630149276 0.000000000 0.002248938 0.000004927 65 64 -1733.630149274 0.000000002 0.000307558 0.000005508 66 65 -1733.630149275 -0.000000001 0.001874051 0.000005361 67 66 -1733.630149275 0.000000000 0.002811750 0.000005401 68 67 -1733.630149275 0.000000000 0.002201830 0.000004611 69 68 -1733.630149275 0.000000000 0.005291606 0.000004391 70 69 -1733.630149276 -0.000000002 0.001768582 0.000004552 71 70 -1733.630149279 -0.000000003 0.002136662 0.000004559 72 71 -1733.630149281 -0.000000002 0.001046769 0.000004743 73 72 -1733.630149282 0.000000000 0.002748773 0.000004735 74 73 -1733.630149282 0.000000000 0.003165510 0.000004394 75 74 -1733.630149282 0.000000000 0.001601091 0.000004170 76 75 -1733.630149282 0.000000000 0.001456390 0.000003985 77 76 -1733.630149283 -0.000000001 0.000835827 0.000003973 78 77 -1733.630149284 -0.000000001 0.000642251 0.000004058 79 78 -1733.630149284 -0.000000001 0.000912133 0.000004328 80 79 -1733.630149285 0.000000000 0.001150574 0.000004125 81 80 -1733.630149285 -0.000000001 0.001115721 0.000003963 82 81 -1733.630149287 -0.000000002 0.001268766 0.000004098 83 82 -1733.630149285 0.000000001 0.001019572 0.000004100 84 83 -1733.630149285 0.000000000 0.003560442 0.000003889 85 84 -1733.630149287 -0.000000002 0.003547615 0.000004480 86 85 -1733.630149287 0.000000000 0.001318020 0.000004308 87 86 -1733.630149289 -0.000000002 0.000443698 0.000004884 88 87 -1733.630149289 0.000000000 0.000726373 0.000004785 89 88 -1733.630149288 0.000000001 0.001949420 0.000004272 90 89 -1733.630149287 0.000000001 0.000332835 0.000004035 91 90 -1733.630149287 0.000000000 0.001054429 0.000004021 92 91 -1733.630149286 0.000000001 0.000905216 0.000004043 93 92 -1733.630149286 0.000000000 0.003324709 0.000003938 94 93 -1733.630149285 0.000000000 0.003429820 0.000003863 95 94 -1733.630149285 0.000000000 0.002692345 0.000003767 96 95 -1733.630149286 0.000000000 0.001526839 0.000003757 97 96 -1733.630149287 -0.000000001 0.000445041 0.000003791 98 97 -1733.630149287 -0.000000001 0.000511324 0.000003864 99 98 -1733.630149288 -0.000000001 0.000559190 0.000004151 100 99 -1733.630149289 -0.000000001 0.000215989 0.000004376 101100 -1733.630149289 0.000000000 0.001293883 0.000004383 102101 -1733.630149289 0.000000000 0.000732587 0.000004447 103102 -1733.630149289 0.000000000 0.000248117 0.000004421 104103 -1733.630149289 0.000000000 0.000201654 0.000004427 105104 -1733.630149289 0.000000000 0.000524981 0.000004369 106105 -1733.630149288 0.000000001 0.002309611 0.000004198 107106 -1733.630149289 -0.000000001 0.001190517 0.000004379 108107 -1733.630149289 0.000000000 0.000472671 0.000004337 109108 -1733.630149288 0.000000000 0.001215841 0.000004511 110109 -1733.630149290 -0.000000001 0.002156706 0.000005147 111110 -1733.630149291 -0.000000001 0.002294680 0.000005636 112111 -1733.630149290 0.000000001 0.002374721 0.000004837 113112 -1733.630149291 -0.000000001 0.003336690 0.000004481 114113 -1733.630149295 -0.000000004 0.004136110 0.000004380 115114 -1733.630149295 0.000000000 0.002704119 0.000003847 116115 -1733.630149299 -0.000000003 0.000798865 0.000003835 117116 -1733.630149299 -0.000000001 0.002059967 0.000003502 118117 -1733.630149302 -0.000000002 0.004355268 0.000003757 119118 -1733.630149300 0.000000002 0.003007639 0.000005624 120119 -1733.630149302 -0.000000002 0.005937135 0.000005207 121120 -1733.630149304 -0.000000002 0.004756612 0.000003229 122121 -1733.630149305 -0.000000002 0.001485092 0.000003490 123122 -1733.630149306 -0.000000001 0.005669651 0.000003579 124123 -1733.630149306 0.000000000 0.003610087 0.000003786 125124 -1733.630149306 0.000000000 0.005310751 0.000003398 126125 -1733.630149305 0.000000001 0.001720451 0.000003149 127126 -1733.630149306 0.000000000 0.000771783 0.000003342 128127 -1733.630149306 -0.000000001 0.001137117 0.000003526 129128 -1733.630149307 -0.000000001 0.002687573 0.000003205 130129 -1733.630149309 -0.000000002 0.001009533 0.000002784 131130 -1733.630149310 -0.000000001 0.000907539 0.000002429 132131 -1733.630149310 -0.000000001 0.000877772 0.000002507 133132 -1733.630149311 -0.000000001 0.000585260 0.000002698 134133 -1733.630149311 0.000000000 0.001321425 0.000002666 135134 -1733.630149311 0.000000001 0.000549171 0.000002605 136135 -1733.630149310 0.000000000 0.000896037 0.000002467 137136 -1733.630149311 -0.000000001 0.002083749 0.000002385 138137 -1733.630149311 0.000000000 0.001864377 0.000002351 139138 -1733.630149312 -0.000000001 0.003363748 0.000002601 140139 -1733.630149313 0.000000000 0.000708311 0.000002350 141140 -1733.630149313 0.000000000 0.000499125 0.000002219 142141 -1733.630149313 0.000000000 0.000656091 0.000002173 143142 -1733.630149313 0.000000000 0.003189237 0.000002128 144143 -1733.630149315 -0.000000002 0.000762026 0.000002657 145144 -1733.630149315 0.000000000 0.001796222 0.000001882 146145 -1733.630149316 -0.000000001 0.000701698 0.000002423 147146 -1733.630149316 0.000000000 0.000384747 0.000002205 148147 -1733.630149316 0.000000000 0.001237052 0.000002309 149148 -1733.630149317 0.000000000 0.000920494 0.000002056 150149 -1733.630149316 0.000000000 0.002484209 0.000001917 151150 -1733.630149317 0.000000000 0.002146935 0.000002331 152151 -1733.630149317 0.000000000 0.002816526 0.000001888 153152 -1733.630149317 0.000000000 0.002068055 0.000001499 154153 -1733.630149317 0.000000000 0.004163001 0.000001558 155154 -1733.630149319 -0.000000002 0.001835658 0.000003688 156155 -1733.630149318 0.000000001 0.006194783 0.000002488 157156 -1733.630149321 -0.000000003 0.003507155 0.000005064 158157 -1733.630149322 -0.000000001 0.001705746 0.000003012 159158 -1733.630149322 0.000000000 0.001404927 0.000001159 160159 -1733.630149322 0.000000000 0.000598572 0.000001066 161160 -1733.630149322 0.000000000 0.000522395 0.000000893 162161 -1733.630149322 0.000000000 0.000196188 0.000000952 163162 -1733.630149322 0.000000000 0.000544396 0.000000912 164163 -1733.630149322 0.000000000 0.000761071 0.000001019 165164 -1733.630149322 0.000000000 0.000162150 0.000000996 166165 -1733.630149322 0.000000000 0.000573228 0.000000965 167166 -1733.630149322 0.000000000 0.000451075 0.000001053 168167 -1733.630149322 0.000000000 0.000874357 0.000000979 169168 -1733.630149322 0.000000000 0.000859773 0.000001079 170169 -1733.630149322 0.000000000 0.000913454 0.000000758 171170 -1733.630149322 0.000000000 0.000247419 0.000000783 172171 -1733.630149322 0.000000000 0.000265137 0.000000621 173172 -1733.630149322 0.000000000 0.000455299 0.000000549 174173 -1733.630149322 0.000000000 0.000147971 0.000000510 175174 -1733.630149322 0.000000000 0.000513113 0.000000441 176175 -1733.630149322 0.000000000 0.000321488 0.000000479 177176 -1733.630149322 0.000000000 0.000532740 0.000000445 178177 -1733.630149322 0.000000000 0.000639913 0.000000403 179178 -1733.630149322 0.000000000 0.000458960 0.000000492 180179 -1733.630149323 0.000000000 0.000480484 0.000000401 181180 -1733.630149323 0.000000000 0.000463709 0.000000427 182181 -1733.630149323 0.000000000 0.000128486 0.000000401 183182 -1733.630149323 0.000000000 0.000146406 0.000000276 184183 -1733.630149323 0.000000000 0.000054602 0.000000326 185184 -1733.630149323 0.000000000 0.000295785 0.000000314 186185 -1733.630149323 0.000000000 0.000133729 0.000000348 187186 -1733.630149323 0.000000000 0.000127006 0.000000286 188187 -1733.630149323 0.000000000 0.000031266 0.000000252 189188 -1733.630149323 0.000000000 0.000069535 0.000000265 190189 -1733.630149323 0.000000000 0.000239132 0.000000253 191190 -1733.630149323 0.000000000 0.000134445 0.000000269 192191 -1733.630149323 0.000000000 0.000092879 0.000000302 193192 -1733.630149323 0.000000000 0.000076172 0.000000333 194193 -1733.630149323 0.000000000 0.000313861 0.000000333 195194 -1733.630149323 0.000000000 0.000202225 0.000000296 196195 -1733.630149323 0.000000000 0.000083381 0.000000357 197196 -1733.630149323 0.000000000 0.000104905 0.000000256 198197 -1733.630149323 0.000000000 0.000054282 0.000000232 199198 -1733.630149323 0.000000000 0.000177456 0.000000198 200199 -1733.630149323 0.000000000 0.000275592 0.000000185 201200 -1733.630149323 0.000000000 0.000082573 0.000000208 202201 -1733.630149323 0.000000000 0.000059418 0.000000183 203202 -1733.630149323 0.000000000 0.000004035 0.000000180 204203 -1733.630149323 0.000000000 0.000023680 0.000000177 205204 -1733.630149323 0.000000000 0.000021469 0.000000202 206205 -1733.630149323 0.000000000 0.000009872 0.000000215 207206 -1733.630149323 0.000000000 0.000042455 0.000000186 208207 -1733.630149323 0.000000000 0.000051553 0.000000172 209208 -1733.630149323 0.000000000 0.000009093 0.000000173 210209 -1733.630149323 0.000000000 0.000033146 0.000000174 211210 -1733.630149323 0.000000000 0.000036239 0.000000182 212211 -1733.630149323 0.000000000 0.000065556 0.000000181 213212 -1733.630149323 0.000000000 0.000098199 0.000000186 214213 -1733.630149323 0.000000000 0.000116249 0.000000186 215214 -1733.630149323 0.000000000 0.000107969 0.000000181 216215 -1733.630149323 0.000000000 0.000099642 0.000000191 217216 -1733.630149323 0.000000000 0.000079433 0.000000199 218217 -1733.630149323 0.000000000 0.000026432 0.000000187 219218 -1733.630149323 0.000000000 0.000064912 0.000000155 220219 -1733.630149323 0.000000000 0.000040860 0.000000155 221220 -1733.630149323 0.000000000 0.000043810 0.000000157 222221 -1733.630149323 0.000000000 0.000045281 0.000000156 223222 -1733.630149323 0.000000000 0.000012678 0.000000149 224223 -1733.630149323 0.000000000 0.000090592 0.000000150 225224 -1733.630149323 0.000000000 0.000049063 0.000000146 226225 -1733.630149323 0.000000000 0.000039790 0.000000144 227226 -1733.630149323 0.000000000 0.000015375 0.000000143 228227 -1733.630149323 0.000000000 0.000050878 0.000000143 229228 -1733.630149323 0.000000000 0.000042321 0.000000154 230229 -1733.630149323 0.000000000 0.000023638 0.000000150 231230 -1733.630149323 0.000000000 0.000014237 0.000000140 232231 -1733.630149323 0.000000000 0.000023372 0.000000142 233232 -1733.630149323 0.000000000 0.000084950 0.000000146 234233 -1733.630149323 0.000000000 0.000126549 0.000000147 235234 -1733.630149323 0.000000000 0.000031210 0.000000160 236235 -1733.630149323 0.000000000 0.000028589 0.000000143 237236 -1733.630149323 0.000000000 0.000008810 0.000000149 238237 -1733.630149323 0.000000000 0.000062517 0.000000152 239238 -1733.630149323 0.000000000 0.000022233 0.000000145 240239 -1733.630149323 0.000000000 0.000030617 0.000000139 241240 -1733.630149323 0.000000000 0.000070373 0.000000138 242241 -1733.630149323 0.000000000 0.000190643 0.000000135 243242 -1733.630149323 0.000000000 0.000080390 0.000000185 244243 -1733.630149323 0.000000000 0.000125057 0.000000157 245244 -1733.630149323 0.000000000 0.000072685 0.000000176 246245 -1733.630149323 0.000000000 0.000088365 0.000000179 247246 -1733.630149323 0.000000000 0.000042246 0.000000167 248247 -1733.630149323 0.000000000 0.000188107 0.000000169 249248 -1733.630149323 0.000000000 0.000115745 0.000000169 250249 -1733.630149323 0.000000000 0.000171172 0.000000176 251250 -1733.630149323 0.000000000 0.000121615 0.000000137 252251 -1733.630149323 0.000000000 0.000043827 0.000000137 253252 -1733.630149323 0.000000000 0.000091690 0.000000123 254253 -1733.630149323 0.000000000 0.000065017 0.000000129 255254 -1733.630149323 0.000000000 0.000046859 0.000000165 256255 -1733.630149323 0.000000000 0.000066716 0.000000163 257256 -1733.630149323 0.000000000 0.000139726 0.000000191 258257 -1733.630149323 0.000000000 0.000058042 0.000000177 259258 -1733.630149323 0.000000000 0.000083450 0.000000182 260259 -1733.630149323 0.000000000 0.000167591 0.000000193 261260 -1733.630149323 0.000000000 0.000067656 0.000000206 262261 -1733.630149323 0.000000000 0.000142417 0.000000203 263262 -1733.630149323 0.000000000 0.000082325 0.000000181 264263 -1733.630149323 0.000000000 0.000191748 0.000000147 265264 -1733.630149323 0.000000000 0.000024227 0.000000180 266265 -1733.630149323 0.000000000 0.000018918 0.000000115 267266 -1733.630149323 0.000000000 0.000122175 0.000000120 268267 -1733.630149323 0.000000000 0.000095728 0.000000128 269268 -1733.630149323 0.000000000 0.000017648 0.000000146 270269 -1733.630149323 0.000000000 0.000076857 0.000000127 271270 -1733.630149323 0.000000000 0.000035027 0.000000139 272271 -1733.630149323 0.000000000 0.000025765 0.000000125 273272 -1733.630149323 0.000000000 0.000164181 0.000000112 274273 -1733.630149323 0.000000000 0.000206310 0.000000101 275274 -1733.630149323 0.000000000 0.000083776 0.000000171 276275 -1733.630149323 0.000000000 0.000053366 0.000000069 277276 -1733.630149323 0.000000000 0.000080806 0.000000075 278277 -1733.630149323 0.000000000 0.000073533 0.000000083 279278 -1733.630149323 0.000000000 0.000256561 0.000000112 280279 -1733.630149323 0.000000000 0.000177538 0.000000209 281280 -1733.630149323 0.000000000 0.000061838 0.000000150 282281 -1733.630149323 0.000000000 0.000063829 0.000000058 283282 -1733.630149323 0.000000000 0.000018599 0.000000073 284283 -1733.630149323 0.000000000 0.000042378 0.000000048 285284 -1733.630149323 0.000000000 0.000017056 0.000000075 286285 -1733.630149323 0.000000000 0.000036808 0.000000050 287286 -1733.630149323 0.000000000 0.000059531 0.000000055 288287 -1733.630149323 0.000000000 0.000044140 0.000000095 289288 -1733.630149323 0.000000000 0.000228339 0.000000087 290289 -1733.630149323 0.000000000 0.000074908 0.000000202 291290 -1733.630149323 0.000000000 0.000054114 0.000000085 292291 -1733.630149323 0.000000000 0.000051669 0.000000070 293292 -1733.630149323 0.000000000 0.000134365 0.000000070 294293 -1733.630149323 0.000000000 0.000079354 0.000000084 295294 -1733.630149323 0.000000000 0.000019899 0.000000088 296295 -1733.630149323 0.000000000 0.000035412 0.000000052 297296 -1733.630149323 0.000000000 0.000027842 0.000000049 298297 -1733.630149323 0.000000000 0.000042214 0.000000060 299298 -1733.630149323 0.000000000 0.000096393 0.000000068 300299 -1733.630149323 0.000000000 0.000053192 0.000000118 301300 -1733.630149323 0.000000000 0.000076759 0.000000075 302301 -1733.630149323 0.000000000 0.000008410 0.000000065 303302 -1733.630149323 0.000000000 0.000045745 0.000000040 304303 -1733.630149323 0.000000000 0.000053453 0.000000049 305304 -1733.630149323 0.000000000 0.000025635 0.000000045 306305 -1733.630149323 0.000000000 0.000032096 0.000000039 307306 -1733.630149323 0.000000000 0.000030047 0.000000051 308307 -1733.630149323 0.000000000 0.000030658 0.000000048 309308 -1733.630149323 0.000000000 0.000048058 0.000000040 310309 -1733.630149323 0.000000000 0.000017484 0.000000046 311310 -1733.630149323 0.000000000 0.000010829 0.000000022 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 829.7 SECONDS ( 2.7 SEC/ITER) OF THE ABOVE TIME, DFT PART= 540.3 SECONDS ( 1.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 23.5 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6301493227 AFTER 311 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7302791612 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000576800 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 853.22 , TOTAL = 9855.3 SECONDS ( 164.3 MIN) WALL CLOCK TIME: STEP = 936.03 , TOTAL = 9703.7 SECONDS ( 161.7 MIN) CPU UTILIZATION: STEP = 91.15%, TOTAL = 101.56% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.89 , TOTAL = 9858.1 SECONDS ( 164.3 MIN) WALL CLOCK TIME: STEP = 3.26 , TOTAL = 9707.0 SECONDS ( 161.8 MIN) CPU UTILIZATION: STEP = 88.56%, TOTAL = 101.56% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 11.80 , TOTAL = 9869.9 SECONDS ( 164.5 MIN) WALL CLOCK TIME: STEP = 11.57 , TOTAL = 9718.6 SECONDS ( 162.0 MIN) CPU UTILIZATION: STEP = 101.93%, TOTAL = 101.56% NSERCH= 0 ENERGY= -1733.6301493 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0001317 0.0001315 2 C 6.0 0.0000000 -0.0001200 -0.0002163 3 N 7.0 0.0000336 -0.0000310 0.0000399 4 N 7.0 -0.0000336 -0.0000310 0.0000399 5 H 1.0 0.0000033 0.0000000 -0.0000141 6 H 1.0 -0.0000033 0.0000000 -0.0000141 7 H 1.0 -0.0000156 0.0000368 0.0000069 8 H 1.0 0.0000156 0.0000368 0.0000069 9 NI 28.0 0.0000000 -0.0000233 0.0000194 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 134.9500000 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.3887557 -0.0000116 5 SYM.CRD. 2.3421288 -0.0000486 6 SYM.CRD. -0.0764554 0.0000345 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.6495122 0.0000635 10 SYM.CRD. 0.0000000 0.0000000 11 SYM.CRD. 0.7036665 0.0000176 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. -1.7782706 0.0000021 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 0.0110351 -0.0000166 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. 0.0842147 0.0000300 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0904643 -0.0000424 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. -0.2941982 0.0000122 MAXIMUM GRADIENT = 0.0000635 RMS GRADIENT = 0.0000231 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** Method Proper, Urea, Nickel, Symmetry, RSURFACE COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.4601033407 0.4349246600 C 6.0 0.0000000000 1.4081436594 -0.3294846249 N 7.0 1.1615913248 1.9664412119 -0.8145575580 H 1.0 2.0156842492 1.6436233128 -0.3964302660 H 1.0 1.1822527475 2.8399767437 -1.3093964396 NI 28.0 0.0000000000 -0.1744204237 6.4012786214 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.4601033407 0.4349246600 C 6.0 0.0000000000 1.4081436594 -0.3294846249 N 7.0 -1.1615913248 1.9664412119 -0.8145575580 N 7.0 1.1615913248 1.9664412119 -0.8145575580 H 1.0 -2.0156842492 1.6436233128 -0.3964302660 H 1.0 2.0156842492 1.6436233128 -0.3964302660 H 1.0 -1.1822527475 2.8399767437 -1.3093964396 H 1.0 1.1822527475 2.8399767437 -1.3093964396 NI 28.0 0.0000000000 -0.1744204237 6.4012786214 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 2.3553218 134.9500000 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3013589 1.2178268 4 STRETCH 2 3 2.6022606 1.3770571 5 STRETCH 2 4 2.6022606 1.3770571 6 STRETCH 3 5 1.8977559 1.0042492 7 STRETCH 3 7 1.8976055 1.0041697 8 STRETCH 4 6 1.8977559 1.0042492 9 STRETCH 4 8 1.8976055 1.0041697 10 BEND 1 2 3 2.1373372 122.4604012 11 BEND 1 2 4 2.1373372 122.4604012 12 BEND 2 3 5 2.0268593 116.1304816 13 BEND 2 3 7 2.1455478 122.9308358 14 BEND 2 4 6 2.0268593 116.1304816 15 BEND 2 4 8 2.1455478 122.9308358 16 BEND 3 2 4 2.0076508 115.0299172 17 BEND 5 3 7 2.0570411 117.8597755 18 BEND 6 4 8 2.0570411 117.8597755 19 TORSION 1 2 3 5 0.1590733 9.1142308 20 TORSION 1 2 4 6 -0.1590733 -9.1142308 21 TORSION 3 2 1 9 -1.5941912 -91.3404292 22 TORSION 3 2 4 8 0.2388279 13.6838290 23 TORSION 4 2 1 9 1.5941912 91.3404292 24 TORSION 4 2 3 7 -0.2388279 -13.6838290 25 PLA.BEND 1 2 3 7 -0.1644472 -9.4221291 26 PLA.BEND 1 2 4 8 0.1644472 9.4221291 27 PLA.BEND 3 2 4 6 -0.1046149 -5.9939908 28 PLA.BEND 4 2 3 5 0.1046149 5.9939908 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2178268 * 2.2758634 * 2.2758634 * 2 C 1.2178268 * 0.0000000 1.3770571 * 1.3770571 * 3 N 2.2758634 * 1.3770571 * 0.0000000 2.3231826 * 4 N 2.2758634 * 1.3770571 * 2.3231826 * 0.0000000 5 H 2.4808977 * 2.0304963 * 1.0042492 * 3.2208884 6 H 2.4808977 * 2.0304963 * 3.2208884 1.0042492 * 7 H 3.1787065 2.0995463 * 1.0041697 * 2.5498108 * 8 H 3.1787065 2.0995463 * 2.5498108 * 1.0041697 * 9 NI 6.0000000 6.9143100 7.6158305 7.6158305 H H H H 1 O 2.4808977 * 2.4808977 * 3.1787065 3.1787065 2 C 2.0304963 * 2.0304963 * 2.0995463 * 2.0995463 * 3 N 1.0042492 * 3.2208884 1.0041697 * 2.5498108 * 4 N 3.2208884 1.0042492 * 2.5498108 * 1.0041697 * 5 H 0.0000000 4.0313685 1.7202839 * 3.5343415 6 H 4.0313685 0.0000000 3.5343415 1.7202839 * 7 H 1.7202839 * 3.5343415 0.0000000 2.3645055 * 8 H 3.5343415 1.7202839 * 2.3645055 * 0.0000000 9 NI 7.3196388 7.3196388 8.3629434 8.3629434 NI 1 O 6.0000000 2 C 6.9143100 3 N 7.6158305 4 N 7.6158305 5 H 7.3196388 6 H 7.3196388 7 H 8.3629434 8 H 8.3629434 9 NI 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 191.2419161591 ELECTRONIC ENERGY = -1924.8720654818 TOTAL ENERGY = -1733.6301493227 SPIN SZ = 0.000 S-SQUARED = 0.000 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -1733.6301493227 -1.905520962E-21 1.317461824E-04 1.315389323E-04-7.335520502E-22-1.200425288E-04 -2.163292152E-04 3.355467407E-05-3.097266400E-05 3.987260654E-05-3.355467407E-05 -3.097266400E-05 3.987260654E-05 3.303973455E-06-2.150255784E-08-1.406345157E-05 -3.303973455E-06-2.150255784E-08-1.406345157E-05-1.562651433E-05 3.676771660E-05 6.884970002E-06 1.562651433E-05 3.676771660E-05 6.884970002E-06-1.813278302E-21 -2.325075370E-05 1.940203294E-05 3.160558393E-14 4.187985411E+00-1.564545976E+00 ......END OF GEOMETRY SEARCH...... CPU TIME: STEP = 0.00 , TOTAL = 9869.9 SECONDS ( 164.5 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9718.6 SECONDS ( 162.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 101.56% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 134.95000 COORD 2= 0.00000 HAS ENERGY VALUE -1733.6301493227 O 0.00000 0.46010 0.43492 C 0.00000 1.40814 -0.32948 N -1.16159 1.96644 -0.81456 N 1.16159 1.96644 -0.81456 H -2.01568 1.64362 -0.39643 H 2.01568 1.64362 -0.39643 H -1.18225 2.83998 -1.30940 H 1.18225 2.83998 -1.30940 NI 0.00000 -0.17442 6.40128 ---------------------------------- ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 1 NUMBER OF BONDS 8 NUMBER OF ANGLES KEPT 10 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 6 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 4 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 2 TOTAL NUMBER OF PRIMITIVES 28 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 2 2 1 9 2 1 1 9 3 1 1 2 4 1 2 3 5 1 2 4 6 1 3 5 7 1 3 7 8 1 4 6 9 1 4 8 10 2 1 2 3 11 2 1 2 4 12 2 2 3 5 13 2 2 3 7 14 2 2 4 6 15 2 2 4 8 16 2 3 2 4 17 2 5 3 7 18 2 6 4 8 19 3 1 2 3 5 20 3 1 2 4 6 21 3 3 2 1 9 22 3 3 2 4 8 23 3 4 2 1 9 24 3 4 2 3 7 25 4 1 2 3 7 26 4 1 2 4 8 27 4 3 2 4 6 28 4 4 2 3 5 ** GEOMETRY CONSTRAINTS ARE BEING APPLIED. ** TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00773700 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001097 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 1 NUMBER OF BONDS 8 NUMBER OF ANGLES KEPT 10 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 6 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 4 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 2 TOTAL NUMBER OF PRIMITIVES 28 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 2 2 1 9 2 1 1 9 3 1 1 2 4 1 2 3 5 1 2 4 6 1 3 5 7 1 3 7 8 1 4 6 9 1 4 8 10 2 1 2 3 11 2 1 2 4 12 2 2 3 5 13 2 2 3 7 14 2 2 4 6 15 2 2 4 8 16 2 3 2 4 17 2 5 3 7 18 2 6 4 8 19 3 1 2 3 5 20 3 1 2 4 6 21 3 3 2 1 9 22 3 3 2 4 8 23 3 4 2 1 9 24 3 4 2 3 7 25 4 1 2 3 7 26 4 1 2 4 8 27 4 3 2 4 6 28 4 4 2 3 5 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- ** GEOMETRY CONSTRAINTS ARE BEING APPLIED. ** TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.02666667 OBTAINING INITIAL HESSIAN, HESS=GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 200 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 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 = 50 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 1NSERCH= 0 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.6004847633 0.5075095684 C 6.0 0.0000000000 1.4425448537 -0.3722840466 N 7.0 1.1615913248 1.9339486212 -0.9250174769 H 1.0 2.0156842492 1.6674814019 -0.4689066905 H 1.0 1.1822527475 2.7367280156 -1.5279064286 NI 28.0 0.0000000000 -0.2018335340 6.4536247161 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.6004847633 0.5075095684 C 6.0 0.0000000000 1.4425448537 -0.3722840466 N 7.0 -1.1615913248 1.9339486212 -0.9250174769 N 7.0 1.1615913248 1.9339486212 -0.9250174769 H 1.0 -2.0156842492 1.6674814019 -0.4689066905 H 1.0 2.0156842492 1.6674814019 -0.4689066905 H 1.0 -1.1822527475 2.7367280156 -1.5279064286 H 1.0 1.1822527475 2.7367280156 -1.5279064286 NI 28.0 0.0000000000 -0.2018335340 6.4536247161 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 2.5122269 143.9399999 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3013589 1.2178268 4 STRETCH 2 3 2.6022606 1.3770571 5 STRETCH 2 4 2.6022606 1.3770571 6 STRETCH 3 5 1.8977559 1.0042492 7 STRETCH 3 7 1.8976055 1.0041697 8 STRETCH 4 6 1.8977559 1.0042492 9 STRETCH 4 8 1.8976055 1.0041697 10 BEND 1 2 3 2.1373372 122.4604012 11 BEND 1 2 4 2.1373372 122.4604012 12 BEND 2 3 5 2.0268593 116.1304816 13 BEND 2 3 7 2.1455478 122.9308358 14 BEND 2 4 6 2.0268593 116.1304816 15 BEND 2 4 8 2.1455478 122.9308358 16 BEND 3 2 4 2.0076508 115.0299172 17 BEND 5 3 7 2.0570411 117.8597755 18 BEND 6 4 8 2.0570411 117.8597755 19 TORSION 1 2 3 5 0.1590733 9.1142308 20 TORSION 1 2 4 6 -0.1590733 -9.1142308 21 TORSION 3 2 1 9 -1.5941912 -91.3404292 22 TORSION 3 2 4 8 0.2388279 13.6838290 23 TORSION 4 2 1 9 1.5941912 91.3404292 24 TORSION 4 2 3 7 -0.2388279 -13.6838290 25 PLA.BEND 1 2 3 7 -0.1644472 -9.4221291 26 PLA.BEND 1 2 4 8 0.1644472 9.4221291 27 PLA.BEND 3 2 4 6 -0.1046149 -5.9939908 28 PLA.BEND 4 2 3 5 0.1046149 5.9939908 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.05 , TOTAL = 9870.0 SECONDS ( 164.5 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 9718.6 SECONDS ( 162.0 MIN) CPU UTILIZATION: STEP = 115.49%, TOTAL = 101.56% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 31672633 6338 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.45 , TOTAL = 9877.4 SECONDS ( 164.6 MIN) WALL CLOCK TIME: STEP = 7.87 , TOTAL = 9726.5 SECONDS ( 162.1 MIN) CPU UTILIZATION: STEP = 94.70%, TOTAL = 101.55% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.609229977 -1733.609229977 0.054829477 0.043866878 2 1 -1733.629770838 -0.020540861 0.004676627 0.008339347 3 2 -1733.630022454 -0.000251616 0.016182624 0.003868029 4 3 -1733.630083528 -0.000061074 0.035329604 0.002882992 5 4 -1733.630106566 -0.000023038 0.090309940 0.000444034 6 5 -1733.630107942 -0.000001376 0.250762480 0.000226550 7 6 -1733.630107804 0.000000138 0.129692764 0.000629895 8 7 -1733.630108135 -0.000000331 0.060785749 0.000086768 9 8 -1733.630108142 -0.000000007 0.001012525 0.000055897 10 9 -1733.630108145 -0.000000003 0.004882989 0.000030877 11 10 -1733.630108147 -0.000000002 0.004589146 0.000008428 12 11 -1733.630108148 -0.000000001 0.006877693 0.000004746 13 12 -1733.630108150 -0.000000001 0.004620637 0.000005339 14 13 -1733.630108149 0.000000000 0.000754974 0.000004577 15 14 -1733.630108149 0.000000000 0.004242196 0.000006197 16 15 -1733.630108149 0.000000000 0.003855976 0.000006259 17 16 -1733.630108150 -0.000000001 0.002759628 0.000004232 18 17 -1733.630108154 -0.000000003 0.000958466 0.000004935 19 18 -1733.630108154 -0.000000001 0.000975881 0.000004855 20 19 -1733.630108155 0.000000000 0.000479682 0.000004860 21 20 -1733.630108154 0.000000001 0.000177748 0.000004814 22 21 -1733.630108154 0.000000000 0.000134397 0.000004766 23 22 -1733.630108154 0.000000000 0.001451587 0.000004603 24 23 -1733.630108154 0.000000000 0.001868956 0.000004333 25 24 -1733.630108157 -0.000000003 0.002758583 0.000003688 26 25 -1733.630108159 -0.000000002 0.001122230 0.000003599 27 26 -1733.630108160 -0.000000001 0.001916446 0.000004009 28 27 -1733.630108161 -0.000000001 0.003620167 0.000004178 29 28 -1733.630108162 -0.000000001 0.002069205 0.000003720 30 29 -1733.630108160 0.000000002 0.001225386 0.000004472 31 30 -1733.630108159 0.000000001 0.000570218 0.000004411 32 31 -1733.630108159 0.000000000 0.001457853 0.000004307 33 32 -1733.630108160 -0.000000001 0.000954670 0.000003816 34 33 -1733.630108160 0.000000000 0.002045843 0.000003931 35 34 -1733.630108161 -0.000000001 0.008501989 0.000004552 36 35 -1733.630108163 -0.000000002 0.002263470 0.000003720 37 36 -1733.630108166 -0.000000003 0.002734593 0.000004020 38 37 -1733.630108167 -0.000000002 0.001792724 0.000003617 39 38 -1733.630108169 -0.000000002 0.005431964 0.000003601 40 39 -1733.630108175 -0.000000006 0.001679646 0.000004661 41 40 -1733.630108177 -0.000000002 0.012208320 0.000003236 42 41 -1733.630108186 -0.000000010 0.006323755 0.000010502 43 42 -1733.630108190 -0.000000004 0.002869953 0.000005284 44 43 -1733.630108191 -0.000000001 0.001343474 0.000002735 45 44 -1733.630108191 0.000000000 0.000769977 0.000002371 46 45 -1733.630108191 0.000000000 0.001328168 0.000002523 47 46 -1733.630108191 0.000000000 0.001649585 0.000003184 48 47 -1733.630108190 0.000000001 0.000600078 0.000002906 49 48 -1733.630108190 0.000000000 0.004670207 0.000002352 50 49 -1733.630108192 -0.000000002 0.002732773 0.000004081 51 50 -1733.630108191 0.000000000 0.002278433 0.000001860 52 51 -1733.630108191 0.000000000 0.002043598 0.000001702 53 52 -1733.630108192 -0.000000001 0.002095145 0.000002649 54 53 -1733.630108192 0.000000000 0.000853528 0.000003126 55 54 -1733.630108193 0.000000000 0.001488523 0.000001322 56 55 -1733.630108193 0.000000000 0.000268118 0.000001041 57 56 -1733.630108193 0.000000000 0.000082264 0.000001038 58 57 -1733.630108193 0.000000000 0.000308347 0.000001174 59 58 -1733.630108193 0.000000000 0.002159331 0.000001219 60 59 -1733.630108193 0.000000000 0.001759218 0.000001334 61 60 -1733.630108193 0.000000000 0.000547525 0.000001146 62 61 -1733.630108193 0.000000000 0.000776979 0.000001366 63 62 -1733.630108193 0.000000000 0.000897878 0.000001027 64 63 -1733.630108193 0.000000000 0.000930691 0.000000872 65 64 -1733.630108193 0.000000000 0.000062880 0.000000777 66 65 -1733.630108193 0.000000000 0.000534498 0.000000794 67 66 -1733.630108193 0.000000000 0.000260721 0.000000915 68 67 -1733.630108193 0.000000000 0.000136212 0.000000882 69 68 -1733.630108193 0.000000000 0.001336989 0.000000980 70 69 -1733.630108193 0.000000000 0.000599908 0.000000847 71 70 -1733.630108193 0.000000000 0.000173609 0.000000619 72 71 -1733.630108193 0.000000000 0.000267737 0.000000621 73 72 -1733.630108193 0.000000000 0.000190016 0.000000588 74 73 -1733.630108193 0.000000000 0.000060051 0.000000630 75 74 -1733.630108193 0.000000000 0.000561783 0.000000626 76 75 -1733.630108193 0.000000000 0.000178045 0.000000660 77 76 -1733.630108193 0.000000000 0.000039107 0.000000595 78 77 -1733.630108193 0.000000000 0.000606872 0.000000646 79 78 -1733.630108193 0.000000000 0.000561461 0.000000628 80 79 -1733.630108193 0.000000000 0.001144280 0.000000547 81 80 -1733.630108193 0.000000000 0.000595276 0.000000537 82 81 -1733.630108193 0.000000000 0.000087053 0.000000519 83 82 -1733.630108193 0.000000000 0.000027281 0.000000514 84 83 -1733.630108193 0.000000000 0.000140688 0.000000521 85 84 -1733.630108193 0.000000000 0.000607197 0.000000512 86 85 -1733.630108193 0.000000000 0.000535095 0.000000550 87 86 -1733.630108193 0.000000000 0.000197948 0.000000724 88 87 -1733.630108193 0.000000000 0.000145536 0.000000810 89 88 -1733.630108193 0.000000000 0.000298619 0.000000857 90 89 -1733.630108193 0.000000000 0.000112869 0.000000629 91 90 -1733.630108193 0.000000000 0.000032532 0.000000559 92 91 -1733.630108193 0.000000000 0.000153580 0.000000542 93 92 -1733.630108193 0.000000000 0.000080724 0.000000543 94 93 -1733.630108193 0.000000000 0.000542064 0.000000541 95 94 -1733.630108193 0.000000000 0.000426604 0.000000577 96 95 -1733.630108193 0.000000000 0.000176978 0.000000743 97 96 -1733.630108193 0.000000000 0.001415453 0.000000806 98 97 -1733.630108193 0.000000000 0.000849404 0.000000552 99 98 -1733.630108193 0.000000000 0.000263968 0.000000514 100 99 -1733.630108193 0.000000000 0.000096944 0.000000528 101100 -1733.630108193 0.000000000 0.000034325 0.000000540 102101 -1733.630108193 0.000000000 0.000019143 0.000000536 103102 -1733.630108193 0.000000000 0.000169116 0.000000559 104103 -1733.630108193 0.000000000 0.000221051 0.000000539 105104 -1733.630108193 0.000000000 0.000373082 0.000000520 106105 -1733.630108193 0.000000000 0.000425003 0.000000555 107106 -1733.630108193 0.000000000 0.000681651 0.000000559 108107 -1733.630108193 0.000000000 0.000341929 0.000000585 109108 -1733.630108194 0.000000000 0.000150666 0.000000494 110109 -1733.630108194 0.000000000 0.000095691 0.000000479 111110 -1733.630108193 0.000000000 0.000108128 0.000000444 112111 -1733.630108194 0.000000000 0.000692324 0.000000471 113112 -1733.630108194 0.000000000 0.000197379 0.000000879 114113 -1733.630108194 0.000000000 0.000580774 0.000000497 115114 -1733.630108194 0.000000000 0.000165921 0.000000619 116115 -1733.630108194 0.000000000 0.000198676 0.000000433 117116 -1733.630108194 0.000000000 0.000390963 0.000000405 118117 -1733.630108194 0.000000000 0.000517595 0.000000423 119118 -1733.630108194 0.000000000 0.000335710 0.000000449 120119 -1733.630108194 0.000000000 0.000671909 0.000000420 121120 -1733.630108194 0.000000000 0.000402671 0.000000404 122121 -1733.630108194 0.000000000 0.000337564 0.000000417 123122 -1733.630108194 0.000000000 0.000286713 0.000000455 124123 -1733.630108194 0.000000000 0.000101025 0.000000423 125124 -1733.630108194 0.000000000 0.000046622 0.000000290 126125 -1733.630108194 0.000000000 0.000038604 0.000000251 127126 -1733.630108194 0.000000000 0.000120155 0.000000241 128127 -1733.630108194 0.000000000 0.000105512 0.000000236 129128 -1733.630108194 0.000000000 0.000040823 0.000000240 130129 -1733.630108194 0.000000000 0.000125465 0.000000245 131130 -1733.630108194 0.000000000 0.000215597 0.000000285 132131 -1733.630108194 0.000000000 0.000294616 0.000000326 133132 -1733.630108194 0.000000000 0.000371206 0.000000210 134133 -1733.630108194 0.000000000 0.000164976 0.000000251 135134 -1733.630108194 0.000000000 0.000116748 0.000000224 136135 -1733.630108194 0.000000000 0.000005884 0.000000227 137136 -1733.630108194 0.000000000 0.000184489 0.000000234 138137 -1733.630108194 0.000000000 0.000066380 0.000000308 139138 -1733.630108194 0.000000000 0.000136006 0.000000229 140139 -1733.630108194 0.000000000 0.000368987 0.000000218 141140 -1733.630108194 0.000000000 0.000161738 0.000000248 142141 -1733.630108194 0.000000000 0.000080966 0.000000212 143142 -1733.630108194 0.000000000 0.000271692 0.000000186 144143 -1733.630108194 0.000000000 0.000237454 0.000000270 145144 -1733.630108194 0.000000000 0.000156394 0.000000253 146145 -1733.630108194 0.000000000 0.000261236 0.000000273 147146 -1733.630108194 0.000000000 0.000311528 0.000000460 148147 -1733.630108194 0.000000000 0.000400420 0.000000529 149148 -1733.630108194 0.000000000 0.000203310 0.000000374 150149 -1733.630108194 0.000000000 0.000214222 0.000000307 151150 -1733.630108194 0.000000000 0.000271673 0.000000352 152151 -1733.630108194 0.000000000 0.000422869 0.000000332 153152 -1733.630108194 0.000000000 0.000447788 0.000000205 154153 -1733.630108194 0.000000000 0.000352258 0.000000465 155154 -1733.630108194 0.000000000 0.000504325 0.000000179 156155 -1733.630108194 0.000000000 0.000271415 0.000000318 157156 -1733.630108194 0.000000000 0.000213058 0.000000215 158157 -1733.630108194 0.000000000 0.000079836 0.000000176 159158 -1733.630108194 0.000000000 0.000142795 0.000000090 160159 -1733.630108194 0.000000000 0.000037921 0.000000184 161160 -1733.630108194 0.000000000 0.000298357 0.000000111 162161 -1733.630108194 0.000000000 0.000120458 0.000000267 163162 -1733.630108194 0.000000000 0.000080119 0.000000114 164163 -1733.630108194 0.000000000 0.000095714 0.000000118 165164 -1733.630108194 0.000000000 0.000124763 0.000000120 166165 -1733.630108194 0.000000000 0.000115486 0.000000073 167166 -1733.630108194 0.000000000 0.000138475 0.000000074 168167 -1733.630108194 0.000000000 0.000054520 0.000000044 169168 -1733.630108194 0.000000000 0.000010885 0.000000034 170169 -1733.630108194 0.000000000 0.000006670 0.000000039 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 456.5 SECONDS ( 2.7 SEC/ITER) OF THE ABOVE TIME, DFT PART= 296.7 SECONDS ( 1.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 12.7 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6301081939 AFTER 170 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7302796807 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000390633 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 469.27 , TOTAL = 10346.7 SECONDS ( 172.4 MIN) WALL CLOCK TIME: STEP = 509.00 , TOTAL = 10235.5 SECONDS ( 170.6 MIN) CPU UTILIZATION: STEP = 92.19%, TOTAL = 101.09% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.94 , TOTAL = 10349.6 SECONDS ( 172.5 MIN) WALL CLOCK TIME: STEP = 3.25 , TOTAL = 10238.7 SECONDS ( 170.6 MIN) CPU UTILIZATION: STEP = 90.49%, TOTAL = 101.08% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 11.88 , TOTAL = 10361.5 SECONDS ( 172.7 MIN) WALL CLOCK TIME: STEP = 11.51 , TOTAL = 10250.2 SECONDS ( 170.8 MIN) CPU UTILIZATION: STEP = 103.13%, TOTAL = 101.09% NSERCH= 0 ENERGY= -1733.6301082 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0001422 0.0001259 2 C 6.0 0.0000000 -0.0001063 -0.0001943 3 N 7.0 0.0000397 -0.0000266 0.0000415 4 N 7.0 -0.0000397 -0.0000266 0.0000415 5 H 1.0 0.0000022 0.0000060 -0.0000097 6 H 1.0 -0.0000022 0.0000060 -0.0000097 7 H 1.0 -0.0000189 0.0000171 -0.0000010 8 H 1.0 0.0000189 0.0000171 -0.0000010 9 NI 28.0 0.0000000 -0.0000289 0.0000069 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 143.9399999 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. 0.3696179 0.0000256 5 SYM.CRD. -2.3673699 0.0000342 6 SYM.CRD. 0.1822286 -0.0000025 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. -0.7007554 -0.0000338 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.5299439 -0.0000032 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. -1.7799042 0.0000151 14 SYM.CRD. -0.0173898 -0.0000019 15 SYM.CRD. 0.0000000 0.0000000 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -0.0774789 -0.0000351 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.1004294 -0.0000474 20 SYM.CRD. 0.0000000 0.0000000 21 SYM.CRD. -0.3051872 0.0000085 MAXIMUM GRADIENT = 0.0000474 RMS GRADIENT = 0.0000180 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** Method Proper, Urea, Nickel, Symmetry, RSURFACE COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.6004847633 0.5075095684 C 6.0 0.0000000000 1.4425448537 -0.3722840466 N 7.0 1.1615913248 1.9339486212 -0.9250174769 H 1.0 2.0156842492 1.6674814019 -0.4689066905 H 1.0 1.1822527475 2.7367280156 -1.5279064286 NI 28.0 0.0000000000 -0.2018335340 6.4536247161 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.6004847633 0.5075095684 C 6.0 0.0000000000 1.4425448537 -0.3722840466 N 7.0 -1.1615913248 1.9339486212 -0.9250174769 N 7.0 1.1615913248 1.9339486212 -0.9250174769 H 1.0 -2.0156842492 1.6674814019 -0.4689066905 H 1.0 2.0156842492 1.6674814019 -0.4689066905 H 1.0 -1.1822527475 2.7367280156 -1.5279064286 H 1.0 1.1822527475 2.7367280156 -1.5279064286 NI 28.0 0.0000000000 -0.2018335340 6.4536247161 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 2.5122269 143.9399999 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3013589 1.2178268 4 STRETCH 2 3 2.6022606 1.3770571 5 STRETCH 2 4 2.6022606 1.3770571 6 STRETCH 3 5 1.8977559 1.0042492 7 STRETCH 3 7 1.8976055 1.0041697 8 STRETCH 4 6 1.8977559 1.0042492 9 STRETCH 4 8 1.8976055 1.0041697 10 BEND 1 2 3 2.1373372 122.4604012 11 BEND 1 2 4 2.1373372 122.4604012 12 BEND 2 3 5 2.0268593 116.1304816 13 BEND 2 3 7 2.1455478 122.9308358 14 BEND 2 4 6 2.0268593 116.1304816 15 BEND 2 4 8 2.1455478 122.9308358 16 BEND 3 2 4 2.0076508 115.0299172 17 BEND 5 3 7 2.0570411 117.8597755 18 BEND 6 4 8 2.0570411 117.8597755 19 TORSION 1 2 3 5 0.1590733 9.1142308 20 TORSION 1 2 4 6 -0.1590733 -9.1142308 21 TORSION 3 2 1 9 -1.5941912 -91.3404292 22 TORSION 3 2 4 8 0.2388279 13.6838290 23 TORSION 4 2 1 9 1.5941912 91.3404292 24 TORSION 4 2 3 7 -0.2388279 -13.6838290 25 PLA.BEND 1 2 3 7 -0.1644472 -9.4221291 26 PLA.BEND 1 2 4 8 0.1644472 9.4221291 27 PLA.BEND 3 2 4 6 -0.1046149 -5.9939908 28 PLA.BEND 4 2 3 5 0.1046149 5.9939908 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2178268 * 2.2758634 * 2.2758634 * 2 C 1.2178268 * 0.0000000 1.3770571 * 1.3770571 * 3 N 2.2758634 * 1.3770571 * 0.0000000 2.3231826 * 4 N 2.2758634 * 1.3770571 * 2.3231826 * 0.0000000 5 H 2.4808977 * 2.0304963 * 1.0042492 * 3.2208884 6 H 2.4808977 * 2.0304963 * 3.2208884 1.0042492 * 7 H 3.1787065 2.0995463 * 1.0041697 * 2.5498108 * 8 H 3.1787065 2.0995463 * 2.5498108 * 1.0041697 * 9 NI 6.0000000 7.0211830 7.7688622 7.7688622 H H H H 1 O 2.4808977 * 2.4808977 * 3.1787065 3.1787065 2 C 2.0304963 * 2.0304963 * 2.0995463 * 2.0995463 * 3 N 1.0042492 * 3.2208884 1.0041697 * 2.5498108 * 4 N 3.2208884 1.0042492 * 2.5498108 * 1.0041697 * 5 H 0.0000000 4.0313685 1.7202839 * 3.5343415 6 H 4.0313685 0.0000000 3.5343415 1.7202839 * 7 H 1.7202839 * 3.5343415 0.0000000 2.3645055 * 8 H 3.5343415 1.7202839 * 2.3645055 * 0.0000000 9 NI 7.4484067 7.4484067 8.5870661 8.5870661 NI 1 O 6.0000000 2 C 7.0211830 3 N 7.7688622 4 N 7.7688622 5 H 7.4484067 6 H 7.4484067 7 H 8.5870661 8 H 8.5870661 9 NI 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 190.3471971844 ELECTRONIC ENERGY = -1923.9773053783 TOTAL ENERGY = -1733.6301081939 SPIN SZ = 0.000 S-SQUARED = 0.000 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -1733.6301081939 4.829966327E-22 1.422199690E-04 1.258506623E-04 4.269502167E-22-1.062762842E-04 -1.942571937E-04 3.972775560E-05-2.663309321E-05 4.154321116E-05-3.972775560E-05 -2.663309321E-05 4.154321116E-05 2.191165691E-06 5.984929676E-06-9.738728631E-06 -2.191165691E-06 5.984929676E-06-9.738728631E-06-1.894630213E-05 1.712909974E-05 -1.033078487E-06 1.894630213E-05 1.712909974E-05-1.033078487E-06-4.407273651E-22 -2.890555716E-05 6.863723273E-06 3.160558393E-14 4.187985411E+00-1.564545976E+00 ......END OF GEOMETRY SEARCH...... CPU TIME: STEP = 0.02 , TOTAL = 10361.5 SECONDS ( 172.7 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10250.2 SECONDS ( 170.8 MIN) CPU UTILIZATION: STEP = 933.42%, TOTAL = 101.09% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 143.94000 COORD 2= 0.00000 HAS ENERGY VALUE -1733.6301081939 O 0.00000 0.60048 0.50751 C 0.00000 1.44254 -0.37228 N -1.16159 1.93395 -0.92502 N 1.16159 1.93395 -0.92502 H -2.01568 1.66748 -0.46891 H 2.01568 1.66748 -0.46891 H -1.18225 2.73673 -1.52791 H 1.18225 2.73673 -1.52791 NI 0.00000 -0.20183 6.45362 ---------------------------------- ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 1 NUMBER OF BONDS 8 NUMBER OF ANGLES KEPT 10 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 6 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 4 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 2 TOTAL NUMBER OF PRIMITIVES 28 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 2 2 1 9 2 1 1 9 3 1 1 2 4 1 2 3 5 1 2 4 6 1 3 5 7 1 3 7 8 1 4 6 9 1 4 8 10 2 1 2 3 11 2 1 2 4 12 2 2 3 5 13 2 2 3 7 14 2 2 4 6 15 2 2 4 8 16 2 3 2 4 17 2 5 3 7 18 2 6 4 8 19 3 1 2 3 5 20 3 1 2 4 6 21 3 3 2 1 9 22 3 3 2 4 8 23 3 4 2 1 9 24 3 4 2 3 7 25 4 1 2 3 7 26 4 1 2 4 8 27 4 3 2 4 6 28 4 4 2 3 5 ** GEOMETRY CONSTRAINTS ARE BEING APPLIED. ** TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00756892 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001043 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 1 NUMBER OF BONDS 8 NUMBER OF ANGLES KEPT 10 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 6 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 4 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 2 TOTAL NUMBER OF PRIMITIVES 28 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 2 2 1 9 2 1 1 9 3 1 1 2 4 1 2 3 5 1 2 4 6 1 3 5 7 1 3 7 8 1 4 6 9 1 4 8 10 2 1 2 3 11 2 1 2 4 12 2 2 3 5 13 2 2 3 7 14 2 2 4 6 15 2 2 4 8 16 2 3 2 4 17 2 5 3 7 18 2 6 4 8 19 3 1 2 3 5 20 3 1 2 4 6 21 3 3 2 1 9 22 3 3 2 4 8 23 3 4 2 1 9 24 3 4 2 3 7 25 4 1 2 3 7 26 4 1 2 4 8 27 4 3 2 4 6 28 4 4 2 3 5 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- ** GEOMETRY CONSTRAINTS ARE BEING APPLIED. ** TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.02185792 OBTAINING INITIAL HESSIAN, HESS=GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 200 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 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 = 50 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 1NSERCH= 0 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.7513729834 0.5745687510 C 6.0 0.0000000000 1.4748623553 -0.4050562433 N 7.0 1.1615913248 1.8920783903 -1.0157302054 H 1.0 2.0156842492 1.6857040995 -0.5294674363 H 1.0 1.1822527475 2.6117773152 -1.7157039917 NI 28.0 0.0000000000 -0.2262315033 6.4943904939 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.7513729834 0.5745687510 C 6.0 0.0000000000 1.4748623553 -0.4050562433 N 7.0 -1.1615913248 1.8920783903 -1.0157302054 N 7.0 1.1615913248 1.8920783903 -1.0157302054 H 1.0 -2.0156842492 1.6857040995 -0.5294674363 H 1.0 2.0156842492 1.6857040995 -0.5294674363 H 1.0 -1.1822527475 2.6117773152 -1.7157039917 H 1.0 1.1822527475 2.6117773152 -1.7157039917 NI 28.0 0.0000000000 -0.2262315033 6.4943904939 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 2.6691320 152.9299999 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3013589 1.2178268 4 STRETCH 2 3 2.6022606 1.3770571 5 STRETCH 2 4 2.6022606 1.3770571 6 STRETCH 3 5 1.8977559 1.0042492 7 STRETCH 3 7 1.8976055 1.0041697 8 STRETCH 4 6 1.8977559 1.0042492 9 STRETCH 4 8 1.8976055 1.0041697 10 BEND 1 2 3 2.1373372 122.4604013 11 BEND 1 2 4 2.1373372 122.4604013 12 BEND 2 3 5 2.0268593 116.1304816 13 BEND 2 3 7 2.1455478 122.9308358 14 BEND 2 4 6 2.0268593 116.1304816 15 BEND 2 4 8 2.1455478 122.9308358 16 BEND 3 2 4 2.0076508 115.0299171 17 BEND 5 3 7 2.0570411 117.8597755 18 BEND 6 4 8 2.0570411 117.8597755 19 TORSION 1 2 3 5 0.1590733 9.1142308 20 TORSION 1 2 4 6 -0.1590733 -9.1142308 21 TORSION 3 2 1 9 -1.5941912 -91.3404292 22 TORSION 3 2 4 8 0.2388279 13.6838290 23 TORSION 4 2 1 9 1.5941912 91.3404292 24 TORSION 4 2 3 7 -0.2388279 -13.6838290 25 PLA.BEND 1 2 3 7 -0.1644472 -9.4221291 26 PLA.BEND 1 2 4 8 0.1644472 9.4221291 27 PLA.BEND 3 2 4 6 -0.1046149 -5.9939908 28 PLA.BEND 4 2 3 5 0.1046149 5.9939908 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.05 , TOTAL = 10361.6 SECONDS ( 172.7 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 10250.3 SECONDS ( 170.8 MIN) CPU UTILIZATION: STEP = 116.36%, TOTAL = 101.09% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 31528149 6309 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.25 , TOTAL = 10368.8 SECONDS ( 172.8 MIN) WALL CLOCK TIME: STEP = 7.67 , TOTAL = 10257.9 SECONDS ( 171.0 MIN) CPU UTILIZATION: STEP = 94.53%, TOTAL = 101.08% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.609635166 -1733.609635166 0.053357135 0.045907248 2 1 -1733.629740405 -0.020105240 0.010559830 0.007724617 3 2 -1733.629986068 -0.000245663 0.032718147 0.003447396 4 3 -1733.630045543 -0.000059475 0.104045966 0.002612868 5 4 -1733.630068140 -0.000022597 0.265118446 0.000437058 6 5 -1733.630069213 -0.000001073 0.392150615 0.000656813 7 6 -1733.630069193 0.000000021 0.127896075 0.000740516 8 7 -1733.630069697 -0.000000505 0.073262673 0.000133979 9 8 -1733.630069714 -0.000000017 0.003343595 0.000050404 10 9 -1733.630069716 -0.000000002 0.006049521 0.000031198 11 10 -1733.630069717 -0.000000001 0.008903156 0.000012619 12 11 -1733.630069718 -0.000000001 0.006632279 0.000007680 13 12 -1733.630069718 0.000000000 0.007304306 0.000005650 14 13 -1733.630069718 0.000000000 0.008203628 0.000004291 15 14 -1733.630069719 -0.000000001 0.004584181 0.000004620 16 15 -1733.630069719 -0.000000001 0.000660325 0.000004875 17 16 -1733.630069719 0.000000000 0.002767354 0.000007039 18 17 -1733.630069719 0.000000000 0.002767750 0.000003160 19 18 -1733.630069720 0.000000000 0.001248550 0.000002570 20 19 -1733.630069721 -0.000000001 0.001026385 0.000002385 21 20 -1733.630069721 0.000000000 0.000424326 0.000001930 22 21 -1733.630069721 0.000000000 0.000110402 0.000002023 23 22 -1733.630069721 0.000000000 0.002753050 0.000002037 24 23 -1733.630069722 0.000000000 0.000407292 0.000002020 25 24 -1733.630069722 0.000000000 0.000200147 0.000002051 26 25 -1733.630069722 0.000000000 0.000800104 0.000002069 27 26 -1733.630069722 0.000000000 0.000504435 0.000002019 28 27 -1733.630069722 0.000000000 0.000670232 0.000001999 29 28 -1733.630069722 0.000000000 0.000963988 0.000002166 30 29 -1733.630069723 -0.000000001 0.000324421 0.000002449 31 30 -1733.630069723 0.000000000 0.000172513 0.000002434 32 31 -1733.630069723 0.000000000 0.000985838 0.000002372 33 32 -1733.630069723 0.000000000 0.000415736 0.000002287 34 33 -1733.630069723 0.000000000 0.000390761 0.000002282 35 34 -1733.630069722 0.000000000 0.000061012 0.000002258 36 35 -1733.630069722 0.000000000 0.000152569 0.000002234 37 36 -1733.630069723 0.000000000 0.000501412 0.000002287 38 37 -1733.630069723 0.000000000 0.000217421 0.000002403 39 38 -1733.630069723 0.000000000 0.000245053 0.000002377 40 39 -1733.630069723 0.000000000 0.001194348 0.000002131 41 40 -1733.630069724 -0.000000001 0.002541362 0.000001908 42 41 -1733.630069725 -0.000000001 0.001856848 0.000001894 43 42 -1733.630069726 -0.000000001 0.002090262 0.000002233 44 43 -1733.630069727 0.000000000 0.001526573 0.000001985 45 44 -1733.630069726 0.000000000 0.000522828 0.000001731 46 45 -1733.630069726 0.000000000 0.000947361 0.000001623 47 46 -1733.630069726 0.000000000 0.000158590 0.000001789 48 47 -1733.630069726 0.000000000 0.000344100 0.000001712 49 48 -1733.630069726 0.000000000 0.000760036 0.000001806 50 49 -1733.630069726 0.000000000 0.000105102 0.000001706 51 50 -1733.630069726 0.000000000 0.000811736 0.000001680 52 51 -1733.630069727 -0.000000001 0.002086617 0.000001716 53 52 -1733.630069728 -0.000000001 0.004885824 0.000001954 54 53 -1733.630069730 -0.000000003 0.001411552 0.000003719 55 54 -1733.630069730 0.000000001 0.001473050 0.000002371 56 55 -1733.630069729 0.000000001 0.001286616 0.000002905 57 56 -1733.630069729 0.000000000 0.001488231 0.000002315 58 57 -1733.630069730 -0.000000001 0.002044125 0.000002075 59 58 -1733.630069731 -0.000000001 0.002198159 0.000002411 60 59 -1733.630069731 -0.000000001 0.000494180 0.000002676 61 60 -1733.630069731 0.000000000 0.001504174 0.000001993 62 61 -1733.630069732 -0.000000001 0.002317959 0.000002404 63 62 -1733.630069733 -0.000000001 0.002613740 0.000002887 64 63 -1733.630069733 0.000000000 0.001175946 0.000002835 65 64 -1733.630069733 0.000000000 0.003482291 0.000002704 66 65 -1733.630069732 0.000000001 0.004075000 0.000003916 67 66 -1733.630069731 0.000000001 0.005590527 0.000002511 68 67 -1733.630069731 0.000000000 0.003208995 0.000001650 69 68 -1733.630069731 0.000000000 0.001155461 0.000001279 70 69 -1733.630069732 0.000000000 0.000319144 0.000001423 71 70 -1733.630069732 0.000000000 0.000623025 0.000001423 72 71 -1733.630069732 0.000000000 0.000876172 0.000001599 73 72 -1733.630069732 0.000000000 0.000415033 0.000001541 74 73 -1733.630069732 0.000000000 0.001196214 0.000001539 75 74 -1733.630069732 0.000000000 0.000392505 0.000001215 76 75 -1733.630069732 0.000000000 0.000196123 0.000001243 77 76 -1733.630069732 0.000000000 0.000119164 0.000001272 78 77 -1733.630069732 0.000000000 0.000077034 0.000001252 79 78 -1733.630069732 0.000000000 0.000806566 0.000001215 80 79 -1733.630069732 0.000000000 0.000349777 0.000001266 81 80 -1733.630069732 0.000000000 0.000680783 0.000001198 82 81 -1733.630069731 0.000000000 0.001135541 0.000001390 83 82 -1733.630069731 0.000000000 0.000777542 0.000001492 84 83 -1733.630069731 0.000000000 0.002433270 0.000001253 85 84 -1733.630069732 -0.000000001 0.000760213 0.000001882 86 85 -1733.630069732 0.000000000 0.000680194 0.000001642 87 86 -1733.630069731 0.000000000 0.000130911 0.000001492 88 87 -1733.630069731 0.000000000 0.000398078 0.000001291 89 88 -1733.630069731 0.000000000 0.000183978 0.000001201 90 89 -1733.630069731 0.000000000 0.001065859 0.000001205 91 90 -1733.630069732 0.000000000 0.000518791 0.000001340 92 91 -1733.630069732 0.000000000 0.000379873 0.000001109 93 92 -1733.630069732 0.000000000 0.000346631 0.000001041 94 93 -1733.630069732 0.000000000 0.000573013 0.000001141 95 94 -1733.630069732 0.000000000 0.000161852 0.000001229 96 95 -1733.630069732 0.000000000 0.000282046 0.000001128 97 96 -1733.630069732 0.000000000 0.000474059 0.000001197 98 97 -1733.630069732 0.000000000 0.001942080 0.000001279 99 98 -1733.630069732 0.000000000 0.001607075 0.000000995 100 99 -1733.630069733 0.000000000 0.001094096 0.000001308 101100 -1733.630069733 0.000000000 0.000626530 0.000001052 102101 -1733.630069733 0.000000000 0.000286648 0.000001055 103102 -1733.630069732 0.000000000 0.000202468 0.000001057 104103 -1733.630069732 0.000000000 0.000896241 0.000001073 105104 -1733.630069733 0.000000000 0.000903795 0.000001265 106105 -1733.630069733 0.000000000 0.000309696 0.000001230 107106 -1733.630069733 0.000000000 0.001155151 0.000001023 108107 -1733.630069733 0.000000000 0.001007500 0.000001126 109108 -1733.630069733 0.000000000 0.001576497 0.000001440 110109 -1733.630069733 0.000000000 0.001611992 0.000001122 111110 -1733.630069734 0.000000000 0.000669985 0.000001003 112111 -1733.630069733 0.000000000 0.000844006 0.000001301 113112 -1733.630069733 0.000000000 0.000260027 0.000001382 114113 -1733.630069733 0.000000000 0.000238204 0.000000963 115114 -1733.630069733 0.000000000 0.000842649 0.000000998 116115 -1733.630069733 0.000000000 0.000477930 0.000001113 117116 -1733.630069733 0.000000000 0.001214876 0.000001113 118117 -1733.630069733 0.000000000 0.000664866 0.000001263 119118 -1733.630069733 0.000000000 0.000294183 0.000001002 120119 -1733.630069734 0.000000000 0.000411075 0.000000844 121120 -1733.630069733 0.000000000 0.000458194 0.000000969 122121 -1733.630069733 0.000000000 0.000535268 0.000000791 123122 -1733.630069733 0.000000000 0.000596403 0.000001011 124123 -1733.630069733 0.000000000 0.000260826 0.000000806 125124 -1733.630069733 0.000000000 0.000712523 0.000000854 126125 -1733.630069733 0.000000000 0.001058197 0.000000862 127126 -1733.630069733 0.000000000 0.000981754 0.000000772 128127 -1733.630069733 0.000000000 0.000488286 0.000000720 129128 -1733.630069733 0.000000000 0.000211021 0.000000763 130129 -1733.630069733 0.000000000 0.000249901 0.000000663 131130 -1733.630069733 0.000000000 0.000586687 0.000000710 132131 -1733.630069734 0.000000000 0.000257107 0.000000656 133132 -1733.630069734 0.000000000 0.000452945 0.000000638 134133 -1733.630069734 0.000000000 0.000184972 0.000000843 135134 -1733.630069734 0.000000000 0.000220509 0.000000672 136135 -1733.630069733 0.000000000 0.000779355 0.000000616 137136 -1733.630069734 0.000000000 0.000985754 0.000000637 138137 -1733.630069734 0.000000000 0.000561187 0.000000736 139138 -1733.630069734 0.000000000 0.000557963 0.000000653 140139 -1733.630069734 0.000000000 0.000670599 0.000000556 141140 -1733.630069734 0.000000000 0.000633695 0.000000560 142141 -1733.630069734 0.000000000 0.000690258 0.000000695 143142 -1733.630069734 0.000000000 0.000322312 0.000000655 144143 -1733.630069734 0.000000000 0.000603028 0.000000592 145144 -1733.630069734 0.000000000 0.000094332 0.000000995 146145 -1733.630069734 0.000000000 0.000957257 0.000000674 147146 -1733.630069734 0.000000000 0.000260907 0.000000882 148147 -1733.630069734 0.000000000 0.000695772 0.000000467 149148 -1733.630069734 0.000000000 0.000570677 0.000000465 150149 -1733.630069734 0.000000000 0.000632666 0.000000534 151150 -1733.630069734 0.000000000 0.000601409 0.000000660 152151 -1733.630069734 0.000000000 0.000324740 0.000000528 153152 -1733.630069734 0.000000000 0.000184646 0.000000528 154153 -1733.630069734 0.000000000 0.000085539 0.000000610 155154 -1733.630069734 0.000000000 0.000179048 0.000000445 156155 -1733.630069734 0.000000000 0.000294162 0.000000425 157156 -1733.630069734 0.000000000 0.000146587 0.000000534 158157 -1733.630069734 0.000000000 0.000418186 0.000000507 159158 -1733.630069734 0.000000000 0.000642178 0.000000462 160159 -1733.630069734 0.000000000 0.000363948 0.000000439 161160 -1733.630069734 0.000000000 0.000362733 0.000000439 162161 -1733.630069735 0.000000000 0.000283964 0.000000533 163162 -1733.630069734 0.000000000 0.000125670 0.000000471 164163 -1733.630069734 0.000000000 0.000025720 0.000000525 165164 -1733.630069734 0.000000000 0.000830973 0.000000547 166165 -1733.630069734 0.000000000 0.000422399 0.000000320 167166 -1733.630069734 0.000000000 0.000164219 0.000000240 168167 -1733.630069734 0.000000000 0.000070384 0.000000213 169168 -1733.630069734 0.000000000 0.000104919 0.000000207 170169 -1733.630069734 0.000000000 0.000327391 0.000000232 171170 -1733.630069734 0.000000000 0.000017370 0.000000220 172171 -1733.630069734 0.000000000 0.000032994 0.000000214 173172 -1733.630069734 0.000000000 0.000027181 0.000000221 174173 -1733.630069734 0.000000000 0.000154272 0.000000211 175174 -1733.630069734 0.000000000 0.000333835 0.000000214 176175 -1733.630069734 0.000000000 0.000207753 0.000000204 177176 -1733.630069734 0.000000000 0.000131591 0.000000274 178177 -1733.630069734 0.000000000 0.000088117 0.000000237 179178 -1733.630069734 0.000000000 0.000017148 0.000000219 180179 -1733.630069734 0.000000000 0.000238767 0.000000219 181180 -1733.630069734 0.000000000 0.000143450 0.000000223 182181 -1733.630069734 0.000000000 0.000071203 0.000000244 183182 -1733.630069734 0.000000000 0.000050267 0.000000236 184183 -1733.630069735 0.000000000 0.000089928 0.000000228 185184 -1733.630069734 0.000000000 0.000120373 0.000000224 186185 -1733.630069734 0.000000000 0.000037662 0.000000252 187186 -1733.630069735 0.000000000 0.000012117 0.000000231 188187 -1733.630069735 0.000000000 0.000197745 0.000000234 189188 -1733.630069735 0.000000000 0.000119464 0.000000221 190189 -1733.630069734 0.000000000 0.000096635 0.000000188 191190 -1733.630069735 0.000000000 0.000066002 0.000000186 192191 -1733.630069735 0.000000000 0.000031773 0.000000177 193192 -1733.630069734 0.000000000 0.000036580 0.000000178 194193 -1733.630069735 0.000000000 0.000032440 0.000000180 195194 -1733.630069735 0.000000000 0.000010290 0.000000183 196195 -1733.630069735 0.000000000 0.000033749 0.000000182 197196 -1733.630069735 0.000000000 0.000021461 0.000000181 198197 -1733.630069735 0.000000000 0.000034906 0.000000180 199198 -1733.630069735 0.000000000 0.000015558 0.000000164 200199 -1733.630069735 0.000000000 0.000012514 0.000000164 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 548.9 SECONDS ( 2.7 SEC/ITER) OF THE ABOVE TIME, DFT PART= 359.1 SECONDS ( 1.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 15.2 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6300697345 AFTER 200 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7302781326 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000276763 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 564.16 , TOTAL = 10933.0 SECONDS ( 182.2 MIN) WALL CLOCK TIME: STEP = 604.65 , TOTAL = 10862.6 SECONDS ( 181.0 MIN) CPU UTILIZATION: STEP = 93.30%, TOTAL = 100.65% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.91 , TOTAL = 10935.9 SECONDS ( 182.3 MIN) WALL CLOCK TIME: STEP = 3.29 , TOTAL = 10865.9 SECONDS ( 181.1 MIN) CPU UTILIZATION: STEP = 88.38%, TOTAL = 100.64% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 11.86 , TOTAL = 10947.8 SECONDS ( 182.5 MIN) WALL CLOCK TIME: STEP = 11.52 , TOTAL = 10877.4 SECONDS ( 181.3 MIN) CPU UTILIZATION: STEP = 102.90%, TOTAL = 100.65% NSERCH= 0 ENERGY= -1733.6300697 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000979 0.0001708 2 C 6.0 0.0000000 -0.0000958 -0.0002319 3 N 7.0 0.0000345 -0.0000162 0.0000267 4 N 7.0 -0.0000345 -0.0000162 0.0000267 5 H 1.0 0.0000006 0.0000022 -0.0000135 6 H 1.0 -0.0000006 0.0000022 -0.0000135 7 H 1.0 -0.0000021 0.0000215 0.0000190 8 H 1.0 0.0000021 0.0000215 0.0000190 9 NI 28.0 0.0000000 -0.0000170 -0.0000033 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 152.9299999 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. -0.3528308 0.0000453 5 SYM.CRD. -2.3861426 0.0000261 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.2893807 0.0000264 8 SYM.CRD. 0.6739212 0.0000842 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.4023981 -0.0000141 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. 1.7849858 -0.0000180 13 SYM.CRD. 0.0000000 0.0000000 14 SYM.CRD. -0.0397237 0.0000560 15 SYM.CRD. 0.0000000 0.0000000 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. 0.0700555 0.0000340 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.1100688 -0.0000596 20 SYM.CRD. -0.3177675 0.0000103 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0000842 RMS GRADIENT = 0.0000301 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** Method Proper, Urea, Nickel, Symmetry, RSURFACE COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.7513729834 0.5745687510 C 6.0 0.0000000000 1.4748623553 -0.4050562433 N 7.0 1.1615913248 1.8920783903 -1.0157302054 H 1.0 2.0156842492 1.6857040995 -0.5294674363 H 1.0 1.1822527475 2.6117773152 -1.7157039917 NI 28.0 0.0000000000 -0.2262315033 6.4943904939 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.7513729834 0.5745687510 C 6.0 0.0000000000 1.4748623553 -0.4050562433 N 7.0 -1.1615913248 1.8920783903 -1.0157302054 N 7.0 1.1615913248 1.8920783903 -1.0157302054 H 1.0 -2.0156842492 1.6857040995 -0.5294674363 H 1.0 2.0156842492 1.6857040995 -0.5294674363 H 1.0 -1.1822527475 2.6117773152 -1.7157039917 H 1.0 1.1822527475 2.6117773152 -1.7157039917 NI 28.0 0.0000000000 -0.2262315033 6.4943904939 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 2.6691320 152.9299999 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3013589 1.2178268 4 STRETCH 2 3 2.6022606 1.3770571 5 STRETCH 2 4 2.6022606 1.3770571 6 STRETCH 3 5 1.8977559 1.0042492 7 STRETCH 3 7 1.8976055 1.0041697 8 STRETCH 4 6 1.8977559 1.0042492 9 STRETCH 4 8 1.8976055 1.0041697 10 BEND 1 2 3 2.1373372 122.4604013 11 BEND 1 2 4 2.1373372 122.4604013 12 BEND 2 3 5 2.0268593 116.1304816 13 BEND 2 3 7 2.1455478 122.9308358 14 BEND 2 4 6 2.0268593 116.1304816 15 BEND 2 4 8 2.1455478 122.9308358 16 BEND 3 2 4 2.0076508 115.0299171 17 BEND 5 3 7 2.0570411 117.8597755 18 BEND 6 4 8 2.0570411 117.8597755 19 TORSION 1 2 3 5 0.1590733 9.1142308 20 TORSION 1 2 4 6 -0.1590733 -9.1142308 21 TORSION 3 2 1 9 -1.5941912 -91.3404292 22 TORSION 3 2 4 8 0.2388279 13.6838290 23 TORSION 4 2 1 9 1.5941912 91.3404292 24 TORSION 4 2 3 7 -0.2388279 -13.6838290 25 PLA.BEND 1 2 3 7 -0.1644472 -9.4221291 26 PLA.BEND 1 2 4 8 0.1644472 9.4221291 27 PLA.BEND 3 2 4 6 -0.1046149 -5.9939908 28 PLA.BEND 4 2 3 5 0.1046149 5.9939908 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2178268 * 2.2758634 * 2.2758634 * 2 C 1.2178268 * 0.0000000 1.3770571 * 1.3770571 * 3 N 2.2758634 * 1.3770571 * 0.0000000 2.3231826 * 4 N 2.2758634 * 1.3770571 * 2.3231826 * 0.0000000 5 H 2.4808977 * 2.0304963 * 1.0042492 * 3.2208884 6 H 2.4808977 * 2.0304963 * 3.2208884 1.0042492 * 7 H 3.1787065 2.0995463 * 1.0041697 * 2.5498108 * 8 H 3.1787065 2.0995463 * 2.5498108 * 1.0041697 * 9 NI 6.0000000 7.1060598 7.8891346 7.8891346 H H H H 1 O 2.4808977 * 2.4808977 * 3.1787065 3.1787065 2 C 2.0304963 * 2.0304963 * 2.0995463 * 2.0995463 * 3 N 1.0042492 * 3.2208884 1.0041697 * 2.5498108 * 4 N 3.2208884 1.0042492 * 2.5498108 * 1.0041697 * 5 H 0.0000000 4.0313685 1.7202839 * 3.5343415 6 H 4.0313685 0.0000000 3.5343415 1.7202839 * 7 H 1.7202839 * 3.5343415 0.0000000 2.3645055 * 8 H 3.5343415 1.7202839 * 2.3645055 * 0.0000000 9 NI 7.5533477 7.5533477 8.7668505 8.7668505 NI 1 O 6.0000000 2 C 7.1060598 3 N 7.8891346 4 N 7.8891346 5 H 7.5533477 6 H 7.5533477 7 H 8.7668505 8 H 8.7668505 9 NI 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 189.6628463019 ELECTRONIC ENERGY = -1923.2929160365 TOTAL ENERGY = -1733.6300697345 SPIN SZ = 0.000 S-SQUARED = 0.000 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -1733.6300697345 4.234491027E-22 9.792409548E-05 1.708036131E-04-7.335520502E-22-9.583366241E-05 -2.319198586E-04 3.446916917E-05-1.620793843E-05 2.671275740E-05-3.446916917E-05 -1.620793843E-05 2.671275740E-05 5.850787779E-07 2.172326065E-06-1.346642457E-05 -5.850787779E-07 2.172326065E-06-1.346642457E-05-2.113660402E-06 2.147716581E-05 1.896382628E-05 2.113660402E-06 2.147716581E-05 1.896382628E-05 8.059014675E-22 -1.697353996E-05-3.304072729E-06 3.160558393E-14 4.187985411E+00-1.564545976E+00 ......END OF GEOMETRY SEARCH...... CPU TIME: STEP = 0.02 , TOTAL = 10947.8 SECONDS ( 182.5 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10877.4 SECONDS ( 181.3 MIN) CPU UTILIZATION: STEP = 975.08%, TOTAL = 100.65% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 152.93000 COORD 2= 0.00000 HAS ENERGY VALUE -1733.6300697345 O 0.00000 0.75137 0.57457 C 0.00000 1.47486 -0.40506 N -1.16159 1.89208 -1.01573 N 1.16159 1.89208 -1.01573 H -2.01568 1.68570 -0.52947 H 2.01568 1.68570 -0.52947 H -1.18225 2.61178 -1.71570 H 1.18225 2.61178 -1.71570 NI 0.00000 -0.22623 6.49439 ---------------------------------- ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 1 NUMBER OF BONDS 8 NUMBER OF ANGLES KEPT 10 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 6 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 4 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 2 TOTAL NUMBER OF PRIMITIVES 28 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 2 2 1 9 2 1 1 9 3 1 1 2 4 1 2 3 5 1 2 4 6 1 3 5 7 1 3 7 8 1 4 6 9 1 4 8 10 2 1 2 3 11 2 1 2 4 12 2 2 3 5 13 2 2 3 7 14 2 2 4 6 15 2 2 4 8 16 2 3 2 4 17 2 5 3 7 18 2 6 4 8 19 3 1 2 3 5 20 3 1 2 4 6 21 3 3 2 1 9 22 3 3 2 4 8 23 3 4 2 1 9 24 3 4 2 3 7 25 4 1 2 3 7 26 4 1 2 4 8 27 4 3 2 4 6 28 4 4 2 3 5 ** GEOMETRY CONSTRAINTS ARE BEING APPLIED. ** TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00744471 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001004 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 1 NUMBER OF BONDS 8 NUMBER OF ANGLES KEPT 10 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 6 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 4 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 2 TOTAL NUMBER OF PRIMITIVES 28 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 2 2 1 9 2 1 1 9 3 1 1 2 4 1 2 3 5 1 2 4 6 1 3 5 7 1 3 7 8 1 4 6 9 1 4 8 10 2 1 2 3 11 2 1 2 4 12 2 2 3 5 13 2 2 3 7 14 2 2 4 6 15 2 2 4 8 16 2 3 2 4 17 2 5 3 7 18 2 6 4 8 19 3 1 2 3 5 20 3 1 2 4 6 21 3 3 2 1 9 22 3 3 2 4 8 23 3 4 2 1 9 24 3 4 2 3 7 25 4 1 2 3 7 26 4 1 2 4 8 27 4 3 2 4 6 28 4 4 2 3 5 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- ** GEOMETRY CONSTRAINTS ARE BEING APPLIED. ** TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.01904762 OBTAINING INITIAL HESSIAN, HESS=GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 200 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 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 = 50 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 1NSERCH= 0 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.9105266810 0.6357434505 C 6.0 0.0000000000 1.5047980806 -0.4272445571 N 7.0 1.1615913248 1.8417322012 -1.0856268977 H 1.0 2.0156842492 1.6982809493 -0.5772337753 H 1.0 1.1822527475 2.4674844312 -1.8707154218 NI 28.0 0.0000000000 -0.2474514146 6.5229402988 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.9105266810 0.6357434505 C 6.0 0.0000000000 1.5047980806 -0.4272445571 N 7.0 -1.1615913248 1.8417322012 -1.0856268977 N 7.0 1.1615913248 1.8417322012 -1.0856268977 H 1.0 -2.0156842492 1.6982809493 -0.5772337753 H 1.0 2.0156842492 1.6982809493 -0.5772337753 H 1.0 -1.1822527475 2.4674844312 -1.8707154218 H 1.0 1.1822527475 2.4674844312 -1.8707154218 NI 28.0 0.0000000000 -0.2474514146 6.5229402988 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 2.8260371 161.9199999 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3013589 1.2178268 4 STRETCH 2 3 2.6022606 1.3770571 5 STRETCH 2 4 2.6022606 1.3770571 6 STRETCH 3 5 1.8977559 1.0042492 7 STRETCH 3 7 1.8976055 1.0041697 8 STRETCH 4 6 1.8977559 1.0042492 9 STRETCH 4 8 1.8976055 1.0041697 10 BEND 1 2 3 2.1373372 122.4604013 11 BEND 1 2 4 2.1373372 122.4604013 12 BEND 2 3 5 2.0268593 116.1304816 13 BEND 2 3 7 2.1455478 122.9308358 14 BEND 2 4 6 2.0268593 116.1304816 15 BEND 2 4 8 2.1455478 122.9308358 16 BEND 3 2 4 2.0076508 115.0299171 17 BEND 5 3 7 2.0570411 117.8597755 18 BEND 6 4 8 2.0570411 117.8597755 19 TORSION 1 2 3 5 0.1590733 9.1142308 20 TORSION 1 2 4 6 -0.1590733 -9.1142308 21 TORSION 3 2 1 9 -1.5941912 -91.3404292 22 TORSION 3 2 4 8 0.2388279 13.6838290 23 TORSION 4 2 1 9 1.5941912 91.3404292 24 TORSION 4 2 3 7 -0.2388279 -13.6838290 25 PLA.BEND 1 2 3 7 -0.1644472 -9.4221291 26 PLA.BEND 1 2 4 8 0.1644472 9.4221291 27 PLA.BEND 3 2 4 6 -0.1046149 -5.9939908 28 PLA.BEND 4 2 3 5 0.1046149 5.9939908 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 10947.8 SECONDS ( 182.5 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 10877.4 SECONDS ( 181.3 MIN) CPU UTILIZATION: STEP = 77.25%, TOTAL = 100.65% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 31361606 6275 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.25 , TOTAL = 10955.0 SECONDS ( 182.6 MIN) WALL CLOCK TIME: STEP = 7.69 , TOTAL = 10885.1 SECONDS ( 181.4 MIN) CPU UTILIZATION: STEP = 94.29%, TOTAL = 100.64% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.609927114 -1733.609927114 0.084736512 0.045160291 2 1 -1733.629714721 -0.019787607 0.017000393 0.006950559 3 2 -1733.629956154 -0.000241432 0.058505438 0.003149426 4 3 -1733.630014491 -0.000058337 0.178619421 0.002304030 5 4 -1733.630036711 -0.000022220 0.432967092 0.000431112 6 5 -1733.630037299 -0.000000588 0.402567839 0.001057211 7 6 -1733.630038068 -0.000000769 0.046563819 0.000458821 8 7 -1733.630038337 -0.000000269 0.047099358 0.000114305 9 8 -1733.630038349 -0.000000012 0.006743803 0.000021672 10 9 -1733.630038351 -0.000000001 0.009043572 0.000013663 11 10 -1733.630038351 -0.000000001 0.002985798 0.000006796 12 11 -1733.630038351 0.000000000 0.004839613 0.000005573 13 12 -1733.630038351 0.000000000 0.009397015 0.000004808 14 13 -1733.630038352 -0.000000001 0.008411501 0.000004230 15 14 -1733.630038352 -0.000000001 0.002251952 0.000004042 16 15 -1733.630038352 0.000000000 0.000495357 0.000004021 17 16 -1733.630038352 0.000000000 0.003402015 0.000003094 18 17 -1733.630038352 0.000000000 0.001929306 0.000002113 19 18 -1733.630038352 0.000000000 0.000959640 0.000001563 20 19 -1733.630038352 0.000000000 0.000812169 0.000001443 21 20 -1733.630038353 0.000000000 0.001540079 0.000001330 22 21 -1733.630038353 0.000000000 0.002083893 0.000001137 23 22 -1733.630038353 0.000000000 0.001048438 0.000001498 24 23 -1733.630038353 0.000000000 0.003028512 0.000001545 25 24 -1733.630038353 0.000000000 0.000377143 0.000001739 26 25 -1733.630038353 0.000000000 0.000584382 0.000001243 27 26 -1733.630038353 0.000000000 0.000253625 0.000000933 28 27 -1733.630038353 0.000000000 0.000177238 0.000000853 29 28 -1733.630038353 0.000000000 0.000182689 0.000000806 30 29 -1733.630038353 0.000000000 0.000370681 0.000000794 31 30 -1733.630038353 0.000000000 0.000130754 0.000000948 32 31 -1733.630038353 0.000000000 0.000150966 0.000000917 33 32 -1733.630038353 0.000000000 0.001130620 0.000000891 34 33 -1733.630038353 0.000000000 0.000394952 0.000000951 35 34 -1733.630038353 0.000000000 0.000043413 0.000000962 36 35 -1733.630038353 0.000000000 0.001014239 0.000000963 37 36 -1733.630038353 0.000000000 0.000666398 0.000000932 38 37 -1733.630038353 0.000000000 0.000317174 0.000000926 39 38 -1733.630038353 0.000000000 0.000094288 0.000000922 40 39 -1733.630038353 0.000000000 0.000197833 0.000000941 41 40 -1733.630038353 0.000000000 0.000091299 0.000001038 42 41 -1733.630038353 0.000000000 0.000348098 0.000001002 43 42 -1733.630038353 0.000000000 0.000469854 0.000001049 44 43 -1733.630038353 0.000000000 0.000156816 0.000001103 45 44 -1733.630038353 0.000000000 0.000117215 0.000001112 46 45 -1733.630038353 0.000000000 0.000606588 0.000001081 47 46 -1733.630038353 0.000000000 0.000431349 0.000001020 48 47 -1733.630038353 0.000000000 0.000347899 0.000001006 49 48 -1733.630038353 0.000000000 0.000135805 0.000000942 50 49 -1733.630038353 0.000000000 0.000047610 0.000000930 51 50 -1733.630038353 0.000000000 0.000102585 0.000000790 52 51 -1733.630038353 0.000000000 0.000333665 0.000000714 53 52 -1733.630038353 0.000000000 0.000166432 0.000000731 54 53 -1733.630038353 0.000000000 0.000153711 0.000000701 55 54 -1733.630038353 0.000000000 0.000491896 0.000000703 56 55 -1733.630038353 0.000000000 0.000459404 0.000000727 57 56 -1733.630038353 0.000000000 0.001068768 0.000000663 58 57 -1733.630038353 0.000000000 0.000600827 0.000000939 59 58 -1733.630038353 0.000000000 0.001117893 0.000000619 60 59 -1733.630038354 0.000000000 0.000560361 0.000000780 61 60 -1733.630038354 0.000000000 0.000115959 0.000000599 62 61 -1733.630038354 0.000000000 0.000329077 0.000000678 63 62 -1733.630038354 0.000000000 0.000668599 0.000000615 64 63 -1733.630038354 0.000000000 0.000595217 0.000000855 65 64 -1733.630038354 0.000000000 0.000136067 0.000000907 66 65 -1733.630038354 0.000000000 0.001002737 0.000000611 67 66 -1733.630038354 0.000000000 0.000597008 0.000000812 68 67 -1733.630038354 0.000000000 0.000347436 0.000000587 69 68 -1733.630038354 0.000000000 0.000506991 0.000000467 70 69 -1733.630038354 0.000000000 0.000465156 0.000000652 71 70 -1733.630038354 0.000000000 0.000372143 0.000000772 72 71 -1733.630038354 0.000000000 0.000095804 0.000000741 73 72 -1733.630038354 0.000000000 0.000439710 0.000000576 74 73 -1733.630038354 0.000000000 0.000235202 0.000000571 75 74 -1733.630038354 0.000000000 0.000623335 0.000000635 76 75 -1733.630038354 0.000000000 0.000175543 0.000000911 77 76 -1733.630038354 0.000000000 0.000209215 0.000000565 78 77 -1733.630038354 0.000000000 0.000396273 0.000000559 79 78 -1733.630038354 0.000000000 0.000904725 0.000000692 80 79 -1733.630038354 0.000000000 0.000518020 0.000000845 81 80 -1733.630038354 0.000000000 0.000527203 0.000000699 82 81 -1733.630038354 0.000000000 0.000196818 0.000000558 83 82 -1733.630038354 0.000000000 0.000251219 0.000000533 84 83 -1733.630038354 0.000000000 0.000329466 0.000000675 85 84 -1733.630038354 0.000000000 0.001299926 0.000000776 86 85 -1733.630038354 0.000000000 0.001355383 0.000000713 87 86 -1733.630038354 0.000000000 0.001199150 0.000001148 88 87 -1733.630038355 0.000000000 0.000570887 0.000001239 89 88 -1733.630038355 0.000000000 0.000341727 0.000000617 90 89 -1733.630038355 0.000000000 0.000633872 0.000000619 91 90 -1733.630038355 0.000000000 0.000109499 0.000000686 92 91 -1733.630038355 0.000000000 0.000235909 0.000000593 93 92 -1733.630038355 0.000000000 0.000586349 0.000000616 94 93 -1733.630038355 0.000000000 0.000495880 0.000000719 95 94 -1733.630038354 0.000000000 0.000469824 0.000001002 96 95 -1733.630038354 0.000000000 0.000185449 0.000000519 97 96 -1733.630038355 0.000000000 0.000190649 0.000000443 98 97 -1733.630038355 0.000000000 0.000086836 0.000000389 99 98 -1733.630038355 0.000000000 0.000037395 0.000000388 100 99 -1733.630038354 0.000000000 0.000064521 0.000000387 101100 -1733.630038355 0.000000000 0.000905718 0.000000382 102101 -1733.630038355 0.000000000 0.001455861 0.000000528 103102 -1733.630038355 0.000000000 0.000974038 0.000000301 104103 -1733.630038355 0.000000000 0.000229862 0.000000195 105104 -1733.630038354 0.000000000 0.000046318 0.000000191 106105 -1733.630038355 0.000000000 0.000047533 0.000000192 107106 -1733.630038354 0.000000000 0.000018183 0.000000181 108107 -1733.630038354 0.000000000 0.000045747 0.000000176 109108 -1733.630038354 0.000000000 0.000053185 0.000000173 110109 -1733.630038355 0.000000000 0.000056503 0.000000183 111110 -1733.630038355 0.000000000 0.000030166 0.000000190 112111 -1733.630038355 0.000000000 0.000028026 0.000000197 113112 -1733.630038355 0.000000000 0.000066670 0.000000195 114113 -1733.630038355 0.000000000 0.000086252 0.000000190 115114 -1733.630038354 0.000000000 0.000040378 0.000000190 116115 -1733.630038354 0.000000000 0.000201361 0.000000183 117116 -1733.630038355 0.000000000 0.000231843 0.000000246 118117 -1733.630038355 0.000000000 0.000128354 0.000000189 119118 -1733.630038355 0.000000000 0.000217877 0.000000166 120119 -1733.630038354 0.000000000 0.000080592 0.000000161 121120 -1733.630038355 0.000000000 0.000048788 0.000000166 122121 -1733.630038355 0.000000000 0.000059189 0.000000147 123122 -1733.630038355 0.000000000 0.000006322 0.000000140 124123 -1733.630038355 0.000000000 0.000025803 0.000000140 125124 -1733.630038355 0.000000000 0.000044488 0.000000143 126125 -1733.630038355 0.000000000 0.000085545 0.000000142 127126 -1733.630038355 0.000000000 0.000012247 0.000000142 128127 -1733.630038355 0.000000000 0.000035067 0.000000139 129128 -1733.630038355 0.000000000 0.000015282 0.000000139 130129 -1733.630038355 0.000000000 0.000025585 0.000000141 131130 -1733.630038355 0.000000000 0.000281967 0.000000143 132131 -1733.630038355 0.000000000 0.000060835 0.000000155 133132 -1733.630038355 0.000000000 0.000079448 0.000000145 134133 -1733.630038354 0.000000000 0.000076740 0.000000139 135134 -1733.630038355 0.000000000 0.000103624 0.000000154 136135 -1733.630038355 0.000000000 0.000075732 0.000000139 137136 -1733.630038355 0.000000000 0.000044430 0.000000152 138137 -1733.630038355 0.000000000 0.000047177 0.000000139 139138 -1733.630038355 0.000000000 0.000014153 0.000000137 140139 -1733.630038355 0.000000000 0.000045356 0.000000143 141140 -1733.630038355 0.000000000 0.000321552 0.000000140 142141 -1733.630038355 0.000000000 0.000213444 0.000000263 143142 -1733.630038355 0.000000000 0.000201428 0.000000175 144143 -1733.630038355 0.000000000 0.000091966 0.000000227 145144 -1733.630038355 0.000000000 0.000029382 0.000000180 146145 -1733.630038355 0.000000000 0.000069096 0.000000154 147146 -1733.630038355 0.000000000 0.000102732 0.000000178 148147 -1733.630038355 0.000000000 0.000186576 0.000000156 149148 -1733.630038355 0.000000000 0.000062737 0.000000296 150149 -1733.630038355 0.000000000 0.000040905 0.000000217 151150 -1733.630038355 0.000000000 0.000024158 0.000000224 152151 -1733.630038355 0.000000000 0.000165341 0.000000247 153152 -1733.630038355 0.000000000 0.000256196 0.000000191 154153 -1733.630038355 0.000000000 0.000129968 0.000000184 155154 -1733.630038355 0.000000000 0.000077693 0.000000300 156155 -1733.630038355 0.000000000 0.000173317 0.000000130 157156 -1733.630038355 0.000000000 0.000259661 0.000000136 158157 -1733.630038355 0.000000000 0.000131658 0.000000147 159158 -1733.630038355 0.000000000 0.000049238 0.000000184 160159 -1733.630038355 0.000000000 0.000143071 0.000000138 161160 -1733.630038355 0.000000000 0.000101127 0.000000168 162161 -1733.630038355 0.000000000 0.000070458 0.000000135 163162 -1733.630038355 0.000000000 0.000292423 0.000000131 164163 -1733.630038355 0.000000000 0.000182124 0.000000229 165164 -1733.630038355 0.000000000 0.000078774 0.000000161 166165 -1733.630038355 0.000000000 0.000031904 0.000000108 167166 -1733.630038355 0.000000000 0.000217608 0.000000105 168167 -1733.630038355 0.000000000 0.000266458 0.000000131 169168 -1733.630038355 0.000000000 0.000211432 0.000000091 170169 -1733.630038355 0.000000000 0.000180440 0.000000078 171170 -1733.630038355 0.000000000 0.000065253 0.000000123 172171 -1733.630038355 0.000000000 0.000084018 0.000000055 173172 -1733.630038355 0.000000000 0.000052518 0.000000076 174173 -1733.630038355 0.000000000 0.000091554 0.000000065 175174 -1733.630038355 0.000000000 0.000015557 0.000000081 176175 -1733.630038355 0.000000000 0.000020131 0.000000019 177176 -1733.630038355 0.000000000 0.000011022 0.000000026 178177 -1733.630038355 0.000000000 0.000008991 0.000000032 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 472.6 SECONDS ( 2.7 SEC/ITER) OF THE ABOVE TIME, DFT PART= 307.3 SECONDS ( 1.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 13.3 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6300383546 AFTER 178 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7302758697 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000581398 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 485.92 , TOTAL = 11441.0 SECONDS ( 190.7 MIN) WALL CLOCK TIME: STEP = 534.50 , TOTAL = 11419.6 SECONDS ( 190.3 MIN) CPU UTILIZATION: STEP = 90.91%, TOTAL = 100.19% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.00 , TOTAL = 11444.0 SECONDS ( 190.7 MIN) WALL CLOCK TIME: STEP = 3.28 , TOTAL = 11422.9 SECONDS ( 190.4 MIN) CPU UTILIZATION: STEP = 91.56%, TOTAL = 100.18% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 11.59 , TOTAL = 11455.6 SECONDS ( 190.9 MIN) WALL CLOCK TIME: STEP = 11.56 , TOTAL = 11434.5 SECONDS ( 190.6 MIN) CPU UTILIZATION: STEP = 100.28%, TOTAL = 100.18% NSERCH= 0 ENERGY= -1733.6300384 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0001391 0.0001486 2 C 6.0 0.0000000 -0.0001155 -0.0002267 3 N 7.0 0.0000627 -0.0000399 0.0000637 4 N 7.0 -0.0000627 -0.0000399 0.0000637 5 H 1.0 -0.0000008 0.0000012 -0.0000150 6 H 1.0 0.0000008 0.0000012 -0.0000150 7 H 1.0 -0.0000234 0.0000352 -0.0000001 8 H 1.0 0.0000234 0.0000352 -0.0000001 9 NI 28.0 0.0000000 -0.0000168 -0.0000189 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 161.9199999 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. 0.3408040 0.0000249 5 SYM.CRD. -2.3961938 0.0000470 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. 0.3996675 -0.0000144 8 SYM.CRD. 0.6085269 0.0000754 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. 0.3021250 -0.0000068 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -1.7927041 0.0000149 13 SYM.CRD. 0.0000000 0.0000000 14 SYM.CRD. -0.0541229 0.0000225 15 SYM.CRD. 0.0000000 0.0000000 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. 0.0622379 0.0000553 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. -0.1190036 0.0000851 20 SYM.CRD. 0.3313452 0.0000004 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0000851 RMS GRADIENT = 0.0000307 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** Method Proper, Urea, Nickel, Symmetry, RSURFACE COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.9105266810 0.6357434505 C 6.0 0.0000000000 1.5047980806 -0.4272445571 N 7.0 1.1615913248 1.8417322012 -1.0856268977 H 1.0 2.0156842492 1.6982809493 -0.5772337753 H 1.0 1.1822527475 2.4674844312 -1.8707154218 NI 28.0 0.0000000000 -0.2474514146 6.5229402988 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.9105266810 0.6357434505 C 6.0 0.0000000000 1.5047980806 -0.4272445571 N 7.0 -1.1615913248 1.8417322012 -1.0856268977 N 7.0 1.1615913248 1.8417322012 -1.0856268977 H 1.0 -2.0156842492 1.6982809493 -0.5772337753 H 1.0 2.0156842492 1.6982809493 -0.5772337753 H 1.0 -1.1822527475 2.4674844312 -1.8707154218 H 1.0 1.1822527475 2.4674844312 -1.8707154218 NI 28.0 0.0000000000 -0.2474514146 6.5229402988 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 2.8260371 161.9199999 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3013589 1.2178268 4 STRETCH 2 3 2.6022606 1.3770571 5 STRETCH 2 4 2.6022606 1.3770571 6 STRETCH 3 5 1.8977559 1.0042492 7 STRETCH 3 7 1.8976055 1.0041697 8 STRETCH 4 6 1.8977559 1.0042492 9 STRETCH 4 8 1.8976055 1.0041697 10 BEND 1 2 3 2.1373372 122.4604013 11 BEND 1 2 4 2.1373372 122.4604013 12 BEND 2 3 5 2.0268593 116.1304816 13 BEND 2 3 7 2.1455478 122.9308358 14 BEND 2 4 6 2.0268593 116.1304816 15 BEND 2 4 8 2.1455478 122.9308358 16 BEND 3 2 4 2.0076508 115.0299171 17 BEND 5 3 7 2.0570411 117.8597755 18 BEND 6 4 8 2.0570411 117.8597755 19 TORSION 1 2 3 5 0.1590733 9.1142308 20 TORSION 1 2 4 6 -0.1590733 -9.1142308 21 TORSION 3 2 1 9 -1.5941912 -91.3404292 22 TORSION 3 2 4 8 0.2388279 13.6838290 23 TORSION 4 2 1 9 1.5941912 91.3404292 24 TORSION 4 2 3 7 -0.2388279 -13.6838290 25 PLA.BEND 1 2 3 7 -0.1644472 -9.4221291 26 PLA.BEND 1 2 4 8 0.1644472 9.4221291 27 PLA.BEND 3 2 4 6 -0.1046149 -5.9939908 28 PLA.BEND 4 2 3 5 0.1046149 5.9939908 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2178268 * 2.2758634 * 2.2758634 * 2 C 1.2178268 * 0.0000000 1.3770571 * 1.3770571 * 3 N 2.2758634 * 1.3770571 * 0.0000000 2.3231826 * 4 N 2.2758634 * 1.3770571 * 2.3231826 * 0.0000000 5 H 2.4808977 * 2.0304963 * 1.0042492 * 3.2208884 6 H 2.4808977 * 2.0304963 * 3.2208884 1.0042492 * 7 H 3.1787065 2.0995463 * 1.0041697 * 2.5498108 * 8 H 3.1787065 2.0995463 * 2.5498108 * 1.0041697 * 9 NI 6.0000000 7.1676668 7.9752290 7.9752290 H H H H 1 O 2.4808977 * 2.4808977 * 3.1787065 3.1787065 2 C 2.0304963 * 2.0304963 * 2.0995463 * 2.0995463 * 3 N 1.0042492 * 3.2208884 1.0041697 * 2.5498108 * 4 N 3.2208884 1.0042492 * 2.5498108 * 1.0041697 * 5 H 0.0000000 4.0313685 1.7202839 * 3.5343415 6 H 4.0313685 0.0000000 3.5343415 1.7202839 * 7 H 1.7202839 * 3.5343415 0.0000000 2.3645055 * 8 H 3.5343415 1.7202839 * 2.3645055 * 0.0000000 9 NI 7.6329109 7.6329109 8.9006772 8.9006772 NI 1 O 6.0000000 2 C 7.1676668 3 N 7.9752290 4 N 7.9752290 5 H 7.6329109 6 H 7.6329109 7 H 8.9006772 8 H 8.9006772 9 NI 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 189.1797458458 ELECTRONIC ENERGY = -1922.8097842003 TOTAL ENERGY = -1733.6300383546 SPIN SZ = 0.000 S-SQUARED = 0.000 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -1733.6300383546 2.064314376E-21 1.390669780E-04 1.485882587E-04 3.581797120E-22-1.154970899E-04 -2.267088335E-04 6.271462811E-05-3.988472165E-05 6.366445877E-05-6.271462811E-05 -3.988472165E-05 6.366445877E-05-8.243468983E-07 1.234266926E-06-1.504959524E-05 8.243468983E-07 1.234266926E-06-1.504959524E-05-2.338814145E-05 3.524450792E-05 -9.299669153E-08 2.338814145E-05 3.524450792E-05-9.299669153E-08 8.562703092E-22 -1.675799451E-05-1.892315887E-05 3.160558393E-14 4.187985411E+00-1.564545976E+00 ......END OF GEOMETRY SEARCH...... CPU TIME: STEP = 0.00 , TOTAL = 11455.6 SECONDS ( 190.9 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11434.5 SECONDS ( 190.6 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.18% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 161.92000 COORD 2= 0.00000 HAS ENERGY VALUE -1733.6300383546 O 0.00000 0.91053 0.63574 C 0.00000 1.50480 -0.42724 N -1.16159 1.84173 -1.08563 N 1.16159 1.84173 -1.08563 H -2.01568 1.69828 -0.57723 H 2.01568 1.69828 -0.57723 H -1.18225 2.46748 -1.87072 H 1.18225 2.46748 -1.87072 NI 0.00000 -0.24745 6.52294 ---------------------------------- ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 1 NUMBER OF BONDS 8 NUMBER OF ANGLES KEPT 10 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 6 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 4 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 2 TOTAL NUMBER OF PRIMITIVES 28 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 2 2 1 9 2 1 1 9 3 1 1 2 4 1 2 3 5 1 2 4 6 1 3 5 7 1 3 7 8 1 4 6 9 1 4 8 10 2 1 2 3 11 2 1 2 4 12 2 2 3 5 13 2 2 3 7 14 2 2 4 6 15 2 2 4 8 16 2 3 2 4 17 2 5 3 7 18 2 6 4 8 19 3 1 2 3 5 20 3 1 2 4 6 21 3 3 2 1 9 22 3 3 2 4 8 23 3 4 2 1 9 24 3 4 2 3 7 25 4 1 2 3 7 26 4 1 2 4 8 27 4 3 2 4 6 28 4 4 2 3 5 ** GEOMETRY CONSTRAINTS ARE BEING APPLIED. ** TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00735958 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000979 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 1 NUMBER OF BONDS 8 NUMBER OF ANGLES KEPT 10 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 6 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 4 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 2 TOTAL NUMBER OF PRIMITIVES 28 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 2 2 1 9 2 1 1 9 3 1 1 2 4 1 2 3 5 1 2 4 6 1 3 5 7 1 3 7 8 1 4 6 9 1 4 8 10 2 1 2 3 11 2 1 2 4 12 2 2 3 5 13 2 2 3 7 14 2 2 4 6 15 2 2 4 8 16 2 3 2 4 17 2 5 3 7 18 2 6 4 8 19 3 1 2 3 5 20 3 1 2 4 6 21 3 3 2 1 9 22 3 3 2 4 8 23 3 4 2 1 9 24 3 4 2 3 7 25 4 1 2 3 7 26 4 1 2 4 8 27 4 3 2 4 6 28 4 4 2 3 5 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- ** GEOMETRY CONSTRAINTS ARE BEING APPLIED. ** TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00500572 OBTAINING INITIAL HESSIAN, HESS=GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 200 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 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 = 50 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 1NSERCH= 0 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 1.0757701671 0.6906359457 C 6.0 0.0000000000 1.5320958408 -0.4384649710 N 7.0 1.1615913248 1.7838362421 -1.1338919467 H 1.0 2.0156842492 1.7052495019 -0.6115262196 H 1.0 1.1822527475 2.3062322521 -1.9912321667 NI 28.0 0.0000000000 -0.2653714683 6.5388270433 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 1.0757701671 0.6906359457 C 6.0 0.0000000000 1.5320958408 -0.4384649710 N 7.0 -1.1615913248 1.7838362421 -1.1338919467 N 7.0 1.1615913248 1.7838362421 -1.1338919467 H 1.0 -2.0156842492 1.7052495019 -0.6115262196 H 1.0 2.0156842492 1.7052495019 -0.6115262196 H 1.0 -1.1822527475 2.3062322521 -1.9912321667 H 1.0 1.1822527475 2.3062322521 -1.9912321667 NI 28.0 0.0000000000 -0.2653714683 6.5388270433 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 2.9829422 170.9099999 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3013589 1.2178268 4 STRETCH 2 3 2.6022606 1.3770571 5 STRETCH 2 4 2.6022606 1.3770571 6 STRETCH 3 5 1.8977559 1.0042492 7 STRETCH 3 7 1.8976055 1.0041697 8 STRETCH 4 6 1.8977559 1.0042492 9 STRETCH 4 8 1.8976055 1.0041697 10 BEND 1 2 3 2.1373372 122.4604013 11 BEND 1 2 4 2.1373372 122.4604013 12 BEND 2 3 5 2.0268593 116.1304816 13 BEND 2 3 7 2.1455478 122.9308358 14 BEND 2 4 6 2.0268593 116.1304816 15 BEND 2 4 8 2.1455478 122.9308358 16 BEND 3 2 4 2.0076508 115.0299171 17 BEND 5 3 7 2.0570411 117.8597755 18 BEND 6 4 8 2.0570411 117.8597755 19 TORSION 1 2 3 5 0.1590733 9.1142308 20 TORSION 1 2 4 6 -0.1590733 -9.1142308 21 TORSION 3 2 1 9 -1.5941912 -91.3404292 22 TORSION 3 2 4 8 0.2388279 13.6838290 23 TORSION 4 2 1 9 1.5941912 91.3404292 24 TORSION 4 2 3 7 -0.2388279 -13.6838290 25 PLA.BEND 1 2 3 7 -0.1644472 -9.4221291 26 PLA.BEND 1 2 4 8 0.1644472 9.4221291 27 PLA.BEND 3 2 4 6 -0.1046149 -5.9939908 28 PLA.BEND 4 2 3 5 0.1046149 5.9939908 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.05 , TOTAL = 11455.6 SECONDS ( 190.9 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 11434.5 SECONDS ( 190.6 MIN) CPU UTILIZATION: STEP = 116.12%, TOTAL = 100.18% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 31146351 6232 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.28 , TOTAL = 11462.9 SECONDS ( 191.0 MIN) WALL CLOCK TIME: STEP = 8.18 , TOTAL = 11442.7 SECONDS ( 190.7 MIN) CPU UTILIZATION: STEP = 88.97%, TOTAL = 100.18% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.610094687 -1733.610094687 0.053108756 0.042443982 2 1 -1733.629675542 -0.019580855 0.013060758 0.006198166 3 2 -1733.629914175 -0.000238633 0.047207053 0.002979266 4 3 -1733.629971763 -0.000057588 0.144232447 0.002602645 5 4 -1733.629993854 -0.000022091 0.358486284 0.000426419 6 5 -1733.629994640 -0.000000786 0.395815034 0.000881910 7 6 -1733.629995051 -0.000000412 0.080707339 0.000575127 8 7 -1733.629995403 -0.000000351 0.057335258 0.000121243 9 8 -1733.629995416 -0.000000014 0.001801479 0.000033220 10 9 -1733.629995418 -0.000000001 0.003607804 0.000019673 11 10 -1733.629995419 -0.000000001 0.001857867 0.000004480 12 11 -1733.629995419 -0.000000001 0.003249430 0.000002596 13 12 -1733.629995420 -0.000000001 0.000687653 0.000002926 14 13 -1733.629995420 0.000000000 0.000173714 0.000002839 15 14 -1733.629995420 0.000000000 0.001527684 0.000002960 16 15 -1733.629995420 0.000000000 0.006237736 0.000002719 17 16 -1733.629995420 0.000000000 0.005606052 0.000002522 18 17 -1733.629995420 0.000000000 0.001101531 0.000003020 19 18 -1733.629995420 0.000000000 0.004164703 0.000002986 20 19 -1733.629995420 0.000000000 0.003738108 0.000004091 21 20 -1733.629995420 0.000000000 0.000964584 0.000001663 22 21 -1733.629995420 0.000000000 0.000195188 0.000001332 23 22 -1733.629995421 0.000000000 0.000320762 0.000001458 24 23 -1733.629995421 0.000000000 0.001033940 0.000001882 25 24 -1733.629995420 0.000000000 0.000456734 0.000001443 26 25 -1733.629995421 0.000000000 0.000540852 0.000000911 27 26 -1733.629995420 0.000000000 0.000329660 0.000000822 28 27 -1733.629995420 0.000000000 0.000869690 0.000000907 29 28 -1733.629995421 0.000000000 0.000477938 0.000000982 30 29 -1733.629995421 0.000000000 0.000514311 0.000000877 31 30 -1733.629995421 0.000000000 0.000729097 0.000000842 32 31 -1733.629995421 0.000000000 0.000789157 0.000000795 33 32 -1733.629995421 0.000000000 0.000658791 0.000000950 34 33 -1733.629995421 0.000000000 0.000368253 0.000001052 35 34 -1733.629995421 0.000000000 0.000125861 0.000001061 36 35 -1733.629995421 0.000000000 0.000175844 0.000001057 37 36 -1733.629995421 0.000000000 0.000099431 0.000001010 38 37 -1733.629995421 0.000000000 0.000401955 0.000000976 39 38 -1733.629995421 0.000000000 0.000402503 0.000001003 40 39 -1733.629995421 0.000000000 0.000314308 0.000000876 41 40 -1733.629995421 0.000000000 0.000265854 0.000000788 42 41 -1733.629995421 0.000000000 0.000646472 0.000000670 43 42 -1733.629995421 0.000000000 0.000186387 0.000000715 44 43 -1733.629995421 0.000000000 0.000741925 0.000000642 45 44 -1733.629995421 0.000000000 0.000706692 0.000000817 46 45 -1733.629995421 0.000000000 0.000854116 0.000000773 47 46 -1733.629995421 0.000000000 0.000314630 0.000000605 48 47 -1733.629995421 0.000000000 0.000555396 0.000000597 49 48 -1733.629995421 0.000000000 0.000340277 0.000000819 50 49 -1733.629995421 0.000000000 0.000265527 0.000000621 51 50 -1733.629995421 0.000000000 0.000205816 0.000000670 52 51 -1733.629995421 0.000000000 0.000084010 0.000000671 53 52 -1733.629995421 0.000000000 0.000030337 0.000000679 54 53 -1733.629995421 0.000000000 0.000105168 0.000000686 55 54 -1733.629995421 0.000000000 0.000538261 0.000000729 56 55 -1733.629995421 0.000000000 0.000460202 0.000000688 57 56 -1733.629995421 0.000000000 0.000369475 0.000000713 58 57 -1733.629995421 0.000000000 0.000201173 0.000000853 59 58 -1733.629995421 0.000000000 0.000290960 0.000000702 60 59 -1733.629995421 0.000000000 0.000122859 0.000000733 61 60 -1733.629995421 0.000000000 0.000398648 0.000000709 62 61 -1733.629995421 0.000000000 0.001863948 0.000000698 63 62 -1733.629995422 0.000000000 0.000148578 0.000001592 64 63 -1733.629995422 0.000000000 0.001510994 0.000000501 65 64 -1733.629995422 0.000000000 0.001282632 0.000001337 66 65 -1733.629995422 0.000000000 0.000390507 0.000001076 67 66 -1733.629995422 0.000000000 0.000408879 0.000000496 68 67 -1733.629995422 0.000000000 0.000231590 0.000000575 69 68 -1733.629995422 0.000000000 0.000380068 0.000000420 70 69 -1733.629995422 0.000000000 0.000618469 0.000000639 71 70 -1733.629995422 0.000000000 0.000468807 0.000000678 72 71 -1733.629995422 0.000000000 0.000371431 0.000000508 73 72 -1733.629995422 0.000000000 0.000156702 0.000000567 74 73 -1733.629995422 0.000000000 0.000120180 0.000000466 75 74 -1733.629995422 0.000000000 0.000381195 0.000000409 76 75 -1733.629995422 0.000000000 0.000647508 0.000000446 77 76 -1733.629995422 0.000000000 0.000880335 0.000000609 78 77 -1733.629995422 0.000000000 0.000440826 0.000000293 79 78 -1733.629995422 0.000000000 0.000523530 0.000000357 80 79 -1733.629995422 0.000000000 0.000545629 0.000000289 81 80 -1733.629995422 0.000000000 0.000270770 0.000000277 82 81 -1733.629995422 0.000000000 0.000087000 0.000000168 83 82 -1733.629995422 0.000000000 0.000010896 0.000000162 84 83 -1733.629995422 0.000000000 0.000010338 0.000000166 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 220.9 SECONDS ( 2.6 SEC/ITER) OF THE ABOVE TIME, DFT PART= 143.5 SECONDS ( 1.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 6.3 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6299954221 AFTER 84 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7302637210 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000123923 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 227.14 , TOTAL = 11690.0 SECONDS ( 194.8 MIN) WALL CLOCK TIME: STEP = 251.23 , TOTAL = 11693.9 SECONDS ( 194.9 MIN) CPU UTILIZATION: STEP = 90.41%, TOTAL = 99.97% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.81 , TOTAL = 11692.8 SECONDS ( 194.9 MIN) WALL CLOCK TIME: STEP = 3.26 , TOTAL = 11697.2 SECONDS ( 195.0 MIN) CPU UTILIZATION: STEP = 86.15%, TOTAL = 99.96% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 11.55 , TOTAL = 11704.4 SECONDS ( 195.1 MIN) WALL CLOCK TIME: STEP = 11.60 , TOTAL = 11708.8 SECONDS ( 195.1 MIN) CPU UTILIZATION: STEP = 99.56%, TOTAL = 99.96% NSERCH= 0 ENERGY= -1733.6299954 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0001376 0.0001576 2 C 6.0 0.0000000 -0.0000994 -0.0002409 3 N 7.0 0.0000568 -0.0000357 0.0000922 4 N 7.0 -0.0000568 -0.0000357 0.0000922 5 H 1.0 0.0000054 0.0000018 -0.0000154 6 H 1.0 -0.0000054 0.0000018 -0.0000154 7 H 1.0 -0.0000077 0.0000239 -0.0000180 8 H 1.0 0.0000077 0.0000239 -0.0000180 9 NI 28.0 0.0000000 -0.0000182 -0.0000344 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 170.9099999 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. 0.3358627 -0.0000068 5 SYM.CRD. -2.3951312 0.0000542 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.5143426 -0.0000172 8 SYM.CRD. 0.5214479 0.0000487 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.2174833 0.0000121 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -1.8024019 0.0000027 13 SYM.CRD. 0.0000000 0.0000000 14 SYM.CRD. -0.0594707 0.0000344 15 SYM.CRD. 0.0000000 0.0000000 16 SYM.CRD. -0.0542366 -0.0000473 17 SYM.CRD. 0.0000000 0.0000000 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. -0.1269549 0.0001110 20 SYM.CRD. -0.3453868 0.0000007 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0001110 RMS GRADIENT = 0.0000320 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.013064 RADIUS OF STEP TAKEN= 0.01306 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000702 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000896 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00174983 CPU TIME: STEP = 0.00 , TOTAL = 11704.4 SECONDS ( 195.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11708.8 SECONDS ( 195.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.96% 1NSERCH= 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 1.0759374707 0.6908822863 C 6.0 0.0000000000 1.5323181908 -0.4382246244 N 7.0 1.1617692289 1.7836033968 -1.1348796721 H 1.0 2.0152155525 1.7064558422 -0.6093019067 H 1.0 1.1820660154 2.3075351772 -1.9886544118 NI 28.0 0.0000000000 -0.2654384552 6.5390196501 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 1.0759374707 0.6908822863 C 6.0 0.0000000000 1.5323181908 -0.4382246244 N 7.0 -1.1617692289 1.7836033968 -1.1348796721 N 7.0 1.1617692289 1.7836033968 -1.1348796721 H 1.0 -2.0152155525 1.7064558422 -0.6093019067 H 1.0 2.0152155525 1.7064558422 -0.6093019067 H 1.0 -1.1820660154 2.3075351772 -1.9886544118 H 1.0 1.1820660154 2.3075351772 -1.9886544118 NI 28.0 0.0000000000 -0.2654384552 6.5390196501 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 2.9829422 170.9099999 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3014083 1.2178529 4 STRETCH 2 3 2.6035598 1.3777446 5 STRETCH 2 4 2.6035598 1.3777446 6 STRETCH 3 5 1.8996722 1.0052633 7 STRETCH 3 7 1.8933581 1.0019220 8 STRETCH 4 6 1.8996722 1.0052633 9 STRETCH 4 8 1.8933581 1.0019220 10 BEND 1 2 3 2.1378516 122.4898757 11 BEND 1 2 4 2.1378516 122.4898757 12 BEND 2 3 5 2.0236446 115.9462933 13 BEND 2 3 7 2.1452072 122.9113175 14 BEND 2 4 6 2.0236446 115.9462933 15 BEND 2 4 8 2.1452072 122.9113175 16 BEND 3 2 4 2.0065646 114.9676848 17 BEND 5 3 7 2.0583343 117.9338669 18 BEND 6 4 8 2.0583343 117.9338669 19 TORSION 1 2 3 5 0.1622536 9.2964458 20 TORSION 1 2 4 6 -0.1622536 -9.2964458 21 TORSION 3 2 1 9 -1.5949721 -91.3851686 22 TORSION 3 2 4 8 0.2439467 13.9771170 23 TORSION 4 2 1 9 1.5949721 91.3851686 24 TORSION 4 2 3 7 -0.2439467 -13.9771170 25 PLA.BEND 1 2 3 7 -0.1674979 -9.5969229 26 PLA.BEND 1 2 4 8 0.1674979 9.5969229 27 PLA.BEND 3 2 4 6 -0.1062650 -6.0885380 28 PLA.BEND 4 2 3 5 0.1062650 6.0885380 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2178529 * 2.2768192 * 2.2768192 * 2 C 1.2178529 * 0.0000000 1.3777446 * 1.3777446 * 3 N 2.2768192 * 1.3777446 * 0.0000000 2.3235385 * 4 N 2.2768192 * 1.3777446 * 2.3235385 * 0.0000000 5 H 2.4797431 * 2.0299471 * 1.0052633 * 3.2210893 6 H 2.4797431 * 2.0299471 * 3.2210893 1.0052633 * 7 H 3.1771103 2.0981120 * 1.0019220 * 2.5489212 * 8 H 3.1771103 2.0981120 * 2.5489212 * 1.0019220 * 9 NI 6.0000000 7.2051278 8.0272667 8.0272667 H H H H 1 O 2.4797431 * 2.4797431 * 3.1771103 3.1771103 2 C 2.0299471 * 2.0299471 * 2.0981120 * 2.0981120 * 3 N 1.0052633 * 3.2210893 1.0019220 * 2.5489212 * 4 N 3.2210893 1.0052633 * 2.5489212 * 1.0019220 * 5 H 0.0000000 4.0304311 1.7198976 * 3.5336269 6 H 4.0304311 0.0000000 3.5336269 1.7198976 * 7 H 1.7198976 * 3.5336269 0.0000000 2.3641320 * 8 H 3.5336269 1.7198976 * 2.3641320 * 0.0000000 9 NI 7.6842672 7.6842672 8.9854715 8.9854715 NI 1 O 6.0000000 2 C 7.2051278 3 N 8.0272667 4 N 8.0272667 5 H 7.6842672 6 H 7.6842672 7 H 8.9854715 8 H 8.9854715 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 11704.4 SECONDS ( 195.1 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 11708.8 SECONDS ( 195.1 MIN) CPU UTILIZATION: STEP = 99.69%, TOTAL = 99.96% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 31145366 6232 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.06 , TOTAL = 11711.5 SECONDS ( 195.2 MIN) WALL CLOCK TIME: STEP = 8.19 , TOTAL = 11717.0 SECONDS ( 195.3 MIN) CPU UTILIZATION: STEP = 86.26%, TOTAL = 99.95% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.629976336 -1733.629976336 0.001197292 0.001033039 2 1 -1733.629983365 -0.000007028 0.000518914 0.000168600 3 2 -1733.629983573 -0.000000208 0.001443999 0.000064084 4 3 -1733.629983592 -0.000000019 0.004544226 0.000052020 5 4 -1733.629983602 -0.000000010 0.009443597 0.000018709 6 5 -1733.629983604 -0.000000002 0.008805277 0.000021724 7 6 -1733.629983604 0.000000000 0.004338327 0.000011516 8 7 -1733.629983604 0.000000000 0.005612486 0.000002839 9 8 -1733.629983605 0.000000000 0.007900779 0.000003043 10 9 -1733.629983604 0.000000000 0.006492057 0.000002670 11 10 -1733.629983604 0.000000000 0.002703729 0.000001521 12 11 -1733.629983604 0.000000000 0.000933369 0.000000996 13 12 -1733.629983604 0.000000000 0.000165515 0.000000855 14 13 -1733.629983604 0.000000000 0.000588803 0.000000552 15 14 -1733.629983604 0.000000000 0.000140084 0.000000604 16 15 -1733.629983604 0.000000000 0.000043644 0.000000770 17 16 -1733.629983604 0.000000000 0.000570742 0.000000727 18 17 -1733.629983604 0.000000000 0.000117730 0.000000533 19 18 -1733.629983604 0.000000000 0.000704756 0.000000352 20 19 -1733.629983604 0.000000000 0.000244528 0.000000277 21 20 -1733.629983604 0.000000000 0.000157395 0.000000268 22 21 -1733.629983604 0.000000000 0.000178227 0.000000262 23 22 -1733.629983604 0.000000000 0.000058091 0.000000255 24 23 -1733.629983604 0.000000000 0.000033877 0.000000262 25 24 -1733.629983604 0.000000000 0.000183117 0.000000252 26 25 -1733.629983604 0.000000000 0.000025933 0.000000256 27 26 -1733.629983604 0.000000000 0.000036288 0.000000247 28 27 -1733.629983604 0.000000000 0.000034779 0.000000238 29 28 -1733.629983604 0.000000000 0.000123225 0.000000236 30 29 -1733.629983604 0.000000000 0.000057456 0.000000238 31 30 -1733.629983604 0.000000000 0.000018261 0.000000239 32 31 -1733.629983604 0.000000000 0.000027989 0.000000235 33 32 -1733.629983604 0.000000000 0.000039062 0.000000235 34 33 -1733.629983604 0.000000000 0.000040784 0.000000236 35 34 -1733.629983604 0.000000000 0.000033416 0.000000239 36 35 -1733.629983604 0.000000000 0.000218701 0.000000246 37 36 -1733.629983604 0.000000000 0.000093488 0.000000280 38 37 -1733.629983604 0.000000000 0.000380847 0.000000314 39 38 -1733.629983604 0.000000000 0.000052861 0.000000299 40 39 -1733.629983604 0.000000000 0.000032531 0.000000270 41 40 -1733.629983604 0.000000000 0.000027242 0.000000266 42 41 -1733.629983604 0.000000000 0.000057642 0.000000263 43 42 -1733.629983604 0.000000000 0.000044093 0.000000270 44 43 -1733.629983604 0.000000000 0.000180808 0.000000297 45 44 -1733.629983604 0.000000000 0.000229670 0.000000287 46 45 -1733.629983604 0.000000000 0.000182648 0.000000315 47 46 -1733.629983604 0.000000000 0.000013536 0.000000271 48 47 -1733.629983604 0.000000000 0.000343911 0.000000264 49 48 -1733.629983605 0.000000000 0.000234177 0.000000258 50 49 -1733.629983605 0.000000000 0.000934221 0.000000207 51 50 -1733.629983605 0.000000000 0.000263095 0.000000684 52 51 -1733.629983605 0.000000000 0.000230511 0.000000279 53 52 -1733.629983605 0.000000000 0.000071157 0.000000202 54 53 -1733.629983605 0.000000000 0.000086942 0.000000146 55 54 -1733.629983605 0.000000000 0.000197395 0.000000172 56 55 -1733.629983605 0.000000000 0.000037263 0.000000180 57 56 -1733.629983605 0.000000000 0.000074430 0.000000161 58 57 -1733.629983605 0.000000000 0.000022984 0.000000158 59 58 -1733.629983605 0.000000000 0.000156930 0.000000145 60 59 -1733.629983605 0.000000000 0.000111062 0.000000167 61 60 -1733.629983605 0.000000000 0.000057569 0.000000169 62 61 -1733.629983605 0.000000000 0.000130263 0.000000169 63 62 -1733.629983605 0.000000000 0.000186607 0.000000120 64 63 -1733.629983605 0.000000000 0.000165162 0.000000107 65 64 -1733.629983605 0.000000000 0.000073013 0.000000074 66 65 -1733.629983605 0.000000000 0.000038963 0.000000075 67 66 -1733.629983605 0.000000000 0.000017371 0.000000080 68 67 -1733.629983605 0.000000000 0.000041190 0.000000075 69 68 -1733.629983605 0.000000000 0.000010084 0.000000089 70 69 -1733.629983605 0.000000000 0.000076488 0.000000087 71 70 -1733.629983605 0.000000000 0.000210721 0.000000103 72 71 -1733.629983605 0.000000000 0.000131353 0.000000066 73 72 -1733.629983605 0.000000000 0.000031859 0.000000047 74 73 -1733.629983605 0.000000000 0.000014087 0.000000053 75 74 -1733.629983605 0.000000000 0.000031545 0.000000053 76 75 -1733.629983605 0.000000000 0.000017647 0.000000057 77 76 -1733.629983605 0.000000000 0.000009283 0.000000047 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 204.3 SECONDS ( 2.7 SEC/ITER) OF THE ABOVE TIME, DFT PART= 132.7 SECONDS ( 1.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 5.8 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6299836046 AFTER 77 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7305523220 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000136551 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 210.13 , TOTAL = 11921.6 SECONDS ( 198.7 MIN) WALL CLOCK TIME: STEP = 230.38 , TOTAL = 11947.4 SECONDS ( 199.1 MIN) CPU UTILIZATION: STEP = 91.21%, TOTAL = 99.78% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.83 , TOTAL = 11924.4 SECONDS ( 198.7 MIN) WALL CLOCK TIME: STEP = 3.26 , TOTAL = 11950.7 SECONDS ( 199.2 MIN) CPU UTILIZATION: STEP = 86.63%, TOTAL = 99.78% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 11.95 , TOTAL = 11936.4 SECONDS ( 198.9 MIN) WALL CLOCK TIME: STEP = 11.60 , TOTAL = 11962.3 SECONDS ( 199.4 MIN) CPU UTILIZATION: STEP = 103.01%, TOTAL = 99.78% NSERCH= 1 ENERGY= -1733.6299836 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 -0.0000227 0.0004442 2 C 6.0 0.0000000 -0.0001739 0.0003770 3 N 7.0 0.0003963 0.0013124 -0.0027400 4 N 7.0 -0.0003963 0.0013124 -0.0027400 5 H 1.0 -0.0006069 -0.0001427 0.0006338 6 H 1.0 0.0006069 -0.0001427 0.0006338 7 H 1.0 0.0000892 -0.0010621 0.0017128 8 H 1.0 -0.0000892 -0.0010621 0.0017128 9 NI 28.0 0.0000000 -0.0000185 -0.0000345 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 170.9099999 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. 0.3360877 0.0000301 5 SYM.CRD. -2.3941308 -0.0003090 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.5134791 0.0004272 8 SYM.CRD. 0.5222131 -0.0006322 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.2189436 -0.0002800 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -1.8019377 0.0007361 13 SYM.CRD. 0.0000000 0.0000000 14 SYM.CRD. -0.0567339 0.0022069 15 SYM.CRD. 0.0000000 0.0000000 16 SYM.CRD. -0.0532691 -0.0004771 17 SYM.CRD. 0.0000000 0.0000000 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. -0.1306035 -0.0019717 20 SYM.CRD. -0.3500045 0.0000598 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0022069 RMS GRADIENT = 0.0006999 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0000118175 PREDICTED ENERGY CHANGE WAS -0.0000002846 RATIO=-41.527 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.012340 RADIUS OF STEP TAKEN= 0.01234 CURRENT TRUST RADIUS= 0.15000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000653 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000895 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00186169 CPU TIME: STEP = 0.02 , TOTAL = 11936.4 SECONDS ( 198.9 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11962.3 SECONDS ( 199.4 MIN) CPU UTILIZATION: STEP = 1378.95%, TOTAL = 99.78% 1NSERCH= 2 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 1.0758347796 0.6907758832 C 6.0 0.0000000000 1.5321802076 -0.4383144641 N 7.0 1.1616905812 1.7838523298 -1.1342454466 H 1.0 2.0156373124 1.7052100062 -0.6114103750 H 1.0 1.1823976295 2.3062506985 -1.9917599119 NI 28.0 0.0000000000 -0.2654138259 6.5389424487 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 1.0758347796 0.6907758832 C 6.0 0.0000000000 1.5321802076 -0.4383144641 N 7.0 -1.1616905812 1.7838523298 -1.1342454466 N 7.0 1.1616905812 1.7838523298 -1.1342454466 H 1.0 -2.0156373124 1.7052100062 -0.6114103750 H 1.0 2.0156373124 1.7052100062 -0.6114103750 H 1.0 -1.1823976295 2.3062506985 -1.9917599119 H 1.0 1.1823976295 2.3062506985 -1.9917599119 NI 28.0 0.0000000000 -0.2654138259 6.5389424487 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 2.9829422 170.9099999 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3013543 1.2178244 4 STRETCH 2 3 2.6028764 1.3773830 5 STRETCH 2 4 2.6028764 1.3773830 6 STRETCH 3 5 1.8979907 1.0043735 7 STRETCH 3 7 1.8978908 1.0043206 8 STRETCH 4 6 1.8979907 1.0043735 9 STRETCH 4 8 1.8978908 1.0043206 10 BEND 1 2 3 2.1375664 122.4735319 11 BEND 1 2 4 2.1375664 122.4735319 12 BEND 2 3 5 2.0261323 116.0888288 13 BEND 2 3 7 2.1457911 122.9447755 14 BEND 2 4 6 2.0261323 116.0888288 15 BEND 2 4 8 2.1457911 122.9447755 16 BEND 3 2 4 2.0071762 115.0027224 17 BEND 5 3 7 2.0574422 117.8827539 18 BEND 6 4 8 2.0574422 117.8827539 19 TORSION 1 2 3 5 0.1593591 9.1306024 20 TORSION 1 2 4 6 -0.1593591 -9.1306024 21 TORSION 3 2 1 9 -1.5944178 -91.3534113 22 TORSION 3 2 4 8 0.2391428 13.7018722 23 TORSION 4 2 1 9 1.5944178 91.3534113 24 TORSION 4 2 3 7 -0.2391428 -13.7018722 25 PLA.BEND 1 2 3 7 -0.1643468 -9.4163758 26 PLA.BEND 1 2 4 8 0.1643468 9.4163758 27 PLA.BEND 3 2 4 6 -0.1045295 -5.9890984 28 PLA.BEND 4 2 3 5 0.1045295 5.9890984 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2178244 * 2.2762945 * 2.2762945 * 2 C 1.2178244 * 0.0000000 1.3773830 * 1.3773830 * 3 N 2.2762945 * 1.3773830 * 0.0000000 2.3233812 * 4 N 2.2762945 * 1.3773830 * 2.3233812 * 0.0000000 5 H 2.4808458 * 2.0304421 * 1.0043735 * 3.2210175 6 H 2.4808458 * 2.0304421 * 3.2210175 1.0043735 * 7 H 3.1793059 2.1001052 * 1.0043206 * 2.5500942 * 8 H 3.1793059 2.1001052 * 2.5500942 * 1.0043206 * 9 NI 6.0000000 7.2050995 8.0266325 8.0266325 H H H H 1 O 2.4808458 * 2.4808458 * 3.1793059 3.1793059 2 C 2.0304421 * 2.0304421 * 2.1001052 * 2.1001052 * 3 N 1.0043735 * 3.2210175 1.0043206 * 2.5500942 * 4 N 3.2210175 1.0043735 * 2.5500942 * 1.0043206 * 5 H 0.0000000 4.0312746 1.7207275 * 3.5346913 6 H 4.0312746 0.0000000 3.5346913 1.7207275 * 7 H 1.7207275 * 3.5346913 0.0000000 2.3647953 * 8 H 3.5346913 1.7207275 * 2.3647953 * 0.0000000 9 NI 7.6859416 7.6859416 8.9880145 8.9880145 NI 1 O 6.0000000 2 C 7.2050995 3 N 8.0266325 4 N 8.0266325 5 H 7.6859416 6 H 7.6859416 7 H 8.9880145 8 H 8.9880145 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 11936.4 SECONDS ( 198.9 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 11962.3 SECONDS ( 199.4 MIN) CPU UTILIZATION: STEP = 100.11%, TOTAL = 99.78% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 31143628 6232 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.05 , TOTAL = 11943.5 SECONDS ( 199.1 MIN) WALL CLOCK TIME: STEP = 7.78 , TOTAL = 11970.1 SECONDS ( 199.5 MIN) CPU UTILIZATION: STEP = 90.63%, TOTAL = 99.78% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.629988537 -1733.629988537 0.001160781 0.000985957 2 1 -1733.629994951 -0.000006413 0.000137113 0.000217290 3 2 -1733.629995173 -0.000000222 0.000251399 0.000046494 4 3 -1733.629995190 -0.000000017 0.001150335 0.000025278 5 4 -1733.629995193 -0.000000003 0.003576921 0.000008158 6 5 -1733.629995193 0.000000000 0.005110923 0.000009089 7 6 -1733.629995193 0.000000000 0.001804759 0.000009231 8 7 -1733.629995194 0.000000000 0.001801120 0.000000914 9 8 -1733.629995194 0.000000000 0.001225106 0.000000793 10 9 -1733.629995194 0.000000000 0.002622613 0.000001017 11 10 -1733.629995194 0.000000000 0.001933568 0.000001420 12 11 -1733.629995194 0.000000000 0.000818931 0.000000723 13 12 -1733.629995194 0.000000000 0.000454682 0.000000546 14 13 -1733.629995194 0.000000000 0.000210399 0.000000498 15 14 -1733.629995194 0.000000000 0.000195319 0.000000318 16 15 -1733.629995194 0.000000000 0.000105682 0.000000210 17 16 -1733.629995194 0.000000000 0.000028177 0.000000174 18 17 -1733.629995194 0.000000000 0.000010066 0.000000182 19 18 -1733.629995193 0.000000000 0.000004764 0.000000185 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 50.4 SECONDS ( 2.7 SEC/ITER) OF THE ABOVE TIME, DFT PART= 32.3 SECONDS ( 1.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 1.4 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6299951935 AFTER 19 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7297661853 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000123696 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 51.81 , TOTAL = 11995.3 SECONDS ( 199.9 MIN) WALL CLOCK TIME: STEP = 57.01 , TOTAL = 12027.1 SECONDS ( 200.5 MIN) CPU UTILIZATION: STEP = 90.89%, TOTAL = 99.74% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.78 , TOTAL = 11998.1 SECONDS ( 200.0 MIN) WALL CLOCK TIME: STEP = 3.27 , TOTAL = 12030.3 SECONDS ( 200.5 MIN) CPU UTILIZATION: STEP = 85.11%, TOTAL = 99.73% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 11.44 , TOTAL = 12009.5 SECONDS ( 200.2 MIN) WALL CLOCK TIME: STEP = 11.60 , TOTAL = 12041.9 SECONDS ( 200.7 MIN) CPU UTILIZATION: STEP = 98.63%, TOTAL = 99.73% NSERCH= 2 ENERGY= -1733.6299952 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000667 0.0002671 2 C 6.0 0.0000000 -0.0001727 0.0001160 3 N 7.0 -0.0000245 0.0000074 -0.0001121 4 N 7.0 0.0000245 0.0000074 -0.0001121 5 H 1.0 -0.0000438 -0.0000341 0.0000940 6 H 1.0 0.0000438 -0.0000341 0.0000940 7 H 1.0 -0.0000135 0.0000888 -0.0001562 8 H 1.0 0.0000135 0.0000888 -0.0001562 9 NI 28.0 0.0000000 -0.0000182 -0.0000345 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 170.9099999 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. 0.3359150 -0.0000191 5 SYM.CRD. -2.3952662 -0.0002345 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.5147414 -0.0001553 8 SYM.CRD. 0.5216278 0.0002310 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.2175301 -0.0000539 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -1.8028530 -0.0002629 13 SYM.CRD. 0.0000000 0.0000000 14 SYM.CRD. -0.0595869 -0.0000542 15 SYM.CRD. 0.0000000 0.0000000 16 SYM.CRD. -0.0539958 0.0000075 17 SYM.CRD. 0.0000000 0.0000000 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. -0.1275509 -0.0000823 20 SYM.CRD. -0.3456958 -0.0000186 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0002629 RMS GRADIENT = 0.0001012 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000115889 PREDICTED ENERGY CHANGE WAS -0.0000119090 RATIO= 0.973 NR STEP HAS LENGTH = 0.013910 RADIUS OF STEP TAKEN= 0.01391 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000759 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000179 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00031908 CPU TIME: STEP = 0.00 , TOTAL = 12009.5 SECONDS ( 200.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 12041.9 SECONDS ( 200.7 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.73% 1NSERCH= 3 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 1.0756949085 0.6894114046 C 6.0 0.0000000000 1.5313547268 -0.4382827215 N 7.0 1.1612792950 1.7835411712 -1.1311401050 H 1.0 2.0161063924 1.7045907400 -0.6127224475 H 1.0 1.1819410742 2.3056955483 -1.9873008454 NI 28.0 0.0000000000 -0.2650129552 6.5377019603 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 1.0756949085 0.6894114046 C 6.0 0.0000000000 1.5313547268 -0.4382827215 N 7.0 -1.1612792950 1.7835411712 -1.1311401050 N 7.0 1.1612792950 1.7835411712 -1.1311401050 H 1.0 -2.0161063924 1.7045907400 -0.6127224475 H 1.0 2.0161063924 1.7045907400 -0.6127224475 H 1.0 -1.1819410742 2.3056955483 -1.9873008454 H 1.0 1.1819410742 2.3056955483 -1.9873008454 NI 28.0 0.0000000000 -0.2650129552 6.5377019603 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 2.9829422 170.9099999 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.2984226 1.2162730 4 STRETCH 2 3 2.5994683 1.3755795 5 STRETCH 2 4 2.5994683 1.3755795 6 STRETCH 3 5 1.8951223 1.0028556 7 STRETCH 3 7 1.8954652 1.0030370 8 STRETCH 4 6 1.8951223 1.0028556 9 STRETCH 4 8 1.8954652 1.0030370 10 BEND 1 2 3 2.1361140 122.3903172 11 BEND 1 2 4 2.1361140 122.3903172 12 BEND 2 3 5 2.0317378 116.4100001 13 BEND 2 3 7 2.1445115 122.8714567 14 BEND 2 4 6 2.0317378 116.4100001 15 BEND 2 4 8 2.1445115 122.8714567 16 BEND 3 2 4 2.0101828 115.1749910 17 BEND 5 3 7 2.0540568 117.6887856 18 BEND 6 4 8 2.0540568 117.6887856 19 TORSION 1 2 3 5 0.1564361 8.9631271 20 TORSION 1 2 4 6 -0.1564361 -8.9631271 21 TORSION 3 2 1 9 -1.5929659 -91.2702205 22 TORSION 3 2 4 8 0.2370451 13.5816858 23 TORSION 4 2 1 9 1.5929659 91.2702205 24 TORSION 4 2 3 7 -0.2370451 -13.5816858 25 PLA.BEND 1 2 3 7 -0.1649271 -9.4496277 26 PLA.BEND 1 2 4 8 0.1649271 9.4496277 27 PLA.BEND 3 2 4 6 -0.1040958 -5.9642480 28 PLA.BEND 4 2 3 5 0.1040958 5.9642480 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2162730 * 2.2724488 * 2.2724488 * 2 C 1.2162730 * 0.0000000 1.3755795 * 1.3755795 * 3 N 2.2724488 * 1.3755795 * 0.0000000 2.3225586 * 4 N 2.2724488 * 1.3755795 * 2.3225586 * 0.0000000 5 H 2.4810779 * 2.0310404 * 1.0028556 * 3.2203680 6 H 2.4810779 * 2.0310404 * 3.2203680 1.0028556 * 7 H 3.1740628 2.0966749 * 1.0030370 * 2.5487915 * 8 H 3.1740628 2.0966749 * 2.5487915 * 1.0030370 * 9 NI 6.0000000 7.2035616 8.0222367 8.0222367 H H H H 1 O 2.4810779 * 2.4810779 * 3.1740628 3.1740628 2 C 2.0310404 * 2.0310404 * 2.0966749 * 2.0966749 * 3 N 1.0028556 * 3.2203680 1.0030370 * 2.5487915 * 4 N 3.2203680 1.0028556 * 2.5487915 * 1.0030370 * 5 H 0.0000000 4.0322128 1.7165735 * 3.5324638 6 H 4.0322128 0.0000000 3.5324638 1.7165735 * 7 H 1.7165735 * 3.5324638 0.0000000 2.3638821 * 8 H 3.5324638 1.7165735 * 2.3638821 * 0.0000000 9 NI 7.6858697 7.6858697 8.9822714 8.9822714 NI 1 O 6.0000000 2 C 7.2035616 3 N 8.0222367 4 N 8.0222367 5 H 7.6858697 6 H 7.6858697 7 H 8.9822714 8 H 8.9822714 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 12009.5 SECONDS ( 200.2 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 12042.0 SECONDS ( 200.7 MIN) CPU UTILIZATION: STEP = 99.57%, TOTAL = 99.73% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 31167248 6236 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.28 , TOTAL = 12016.8 SECONDS ( 200.3 MIN) WALL CLOCK TIME: STEP = 7.72 , TOTAL = 12049.7 SECONDS ( 200.8 MIN) CPU UTILIZATION: STEP = 94.36%, TOTAL = 99.73% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.629966469 -1733.629966469 0.001214036 0.001095518 2 1 -1733.629972163 -0.000005694 0.000547031 0.000621067 3 2 -1733.629975034 -0.000002870 0.001329806 0.000135830 4 3 -1733.629975081 -0.000000047 0.004168978 0.000142256 5 4 -1733.629975142 -0.000000061 0.011845198 0.000023092 6 5 -1733.629975144 -0.000000002 0.011714530 0.000030523 7 6 -1733.629975145 -0.000000001 0.001984227 0.000013537 8 7 -1733.629975145 0.000000000 0.003507096 0.000002843 9 8 -1733.629975145 0.000000000 0.001854494 0.000002329 10 9 -1733.629975145 0.000000000 0.006153197 0.000001895 11 10 -1733.629975145 0.000000000 0.004453580 0.000001376 12 11 -1733.629975145 0.000000000 0.001536788 0.000001237 13 12 -1733.629975145 0.000000000 0.000352655 0.000001338 14 13 -1733.629975145 0.000000000 0.002442567 0.000001350 15 14 -1733.629975145 0.000000000 0.001830048 0.000000754 16 15 -1733.629975145 0.000000000 0.000774468 0.000000523 17 16 -1733.629975145 0.000000000 0.000437784 0.000000531 18 17 -1733.629975145 0.000000000 0.000392888 0.000000513 19 18 -1733.629975145 0.000000000 0.000740853 0.000000511 20 19 -1733.629975145 0.000000000 0.000267159 0.000000514 21 20 -1733.629975145 0.000000000 0.000348647 0.000000457 22 21 -1733.629975145 0.000000000 0.000074109 0.000000350 23 22 -1733.629975145 0.000000000 0.000356499 0.000000365 24 23 -1733.629975145 0.000000000 0.000562127 0.000000336 25 24 -1733.629975145 0.000000000 0.000252233 0.000000313 26 25 -1733.629975145 0.000000000 0.000311329 0.000000329 27 26 -1733.629975145 0.000000000 0.000041547 0.000000338 28 27 -1733.629975145 0.000000000 0.000004991 0.000000340 29 28 -1733.629975145 0.000000000 0.000119980 0.000000346 30 29 -1733.629975145 0.000000000 0.000176613 0.000000340 31 30 -1733.629975145 0.000000000 0.000032510 0.000000369 32 31 -1733.629975145 0.000000000 0.000078209 0.000000337 33 32 -1733.629975145 0.000000000 0.000193506 0.000000289 34 33 -1733.629975145 0.000000000 0.000030430 0.000000254 35 34 -1733.629975145 0.000000000 0.000126864 0.000000216 36 35 -1733.629975145 0.000000000 0.000194511 0.000000218 37 36 -1733.629975145 0.000000000 0.000024739 0.000000229 38 37 -1733.629975145 0.000000000 0.000034374 0.000000215 39 38 -1733.629975145 0.000000000 0.000195371 0.000000231 40 39 -1733.629975145 0.000000000 0.000095949 0.000000263 41 40 -1733.629975145 0.000000000 0.000064763 0.000000269 42 41 -1733.629975145 0.000000000 0.000008480 0.000000284 43 42 -1733.629975145 0.000000000 0.000011426 0.000000273 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 115.4 SECONDS ( 2.7 SEC/ITER) OF THE ABOVE TIME, DFT PART= 74.7 SECONDS ( 1.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 3.3 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6299751450 AFTER 43 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7344819531 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000128073 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 118.67 , TOTAL = 12135.5 SECONDS ( 202.3 MIN) WALL CLOCK TIME: STEP = 128.80 , TOTAL = 12178.5 SECONDS ( 203.0 MIN) CPU UTILIZATION: STEP = 92.14%, TOTAL = 99.65% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.92 , TOTAL = 12138.4 SECONDS ( 202.3 MIN) WALL CLOCK TIME: STEP = 3.27 , TOTAL = 12181.8 SECONDS ( 203.0 MIN) CPU UTILIZATION: STEP = 89.36%, TOTAL = 99.64% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 11.97 , TOTAL = 12150.4 SECONDS ( 202.5 MIN) WALL CLOCK TIME: STEP = 11.62 , TOTAL = 12193.4 SECONDS ( 203.2 MIN) CPU UTILIZATION: STEP = 103.02%, TOTAL = 99.65% NSERCH= 3 ENERGY= -1733.6299751 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0013773 -0.0025079 2 C 6.0 0.0000000 -0.0004622 -0.0003017 3 N 7.0 -0.0000774 -0.0002616 0.0014638 4 N 7.0 0.0000774 -0.0002616 0.0014638 5 H 1.0 0.0007687 0.0002749 -0.0010355 6 H 1.0 -0.0007687 0.0002749 -0.0010355 7 H 1.0 -0.0000370 -0.0004618 0.0009938 8 H 1.0 0.0000370 -0.0004618 0.0009938 9 NI 28.0 0.0000000 -0.0000182 -0.0000344 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 170.9099999 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. 0.3357591 0.0005518 5 SYM.CRD. -2.3945048 0.0024716 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.5113396 0.0015540 8 SYM.CRD. 0.5198515 -0.0019320 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.2160093 0.0007095 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -1.7987906 0.0023592 13 SYM.CRD. 0.0000000 0.0000000 14 SYM.CRD. -0.0600693 -0.0008639 15 SYM.CRD. 0.0000000 0.0000000 16 SYM.CRD. -0.0552391 0.0002809 17 SYM.CRD. 0.0000000 0.0000000 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. -0.1240797 0.0006193 20 SYM.CRD. -0.3432038 0.0001800 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0024716 RMS GRADIENT = 0.0009728 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0000200485 PREDICTED ENERGY CHANGE WAS -0.0000024370 RATIO= -8.227 GDIIS STEP HAS LENGTH = 0.012364 RADIUS OF STEP TAKEN= 0.01236 CURRENT TRUST RADIUS= 0.15000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000607 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000184 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00038403 CPU TIME: STEP = 0.00 , TOTAL = 12150.4 SECONDS ( 202.5 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 12193.4 SECONDS ( 203.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.65% 1NSERCH= 4 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 1.0757655664 0.6906727463 C 6.0 0.0000000000 1.5321092759 -0.4384693279 N 7.0 1.1615962387 1.7838413829 -1.1339721422 H 1.0 2.0158112056 1.7054414826 -0.6116338177 H 1.0 1.1820263529 2.3062370091 -1.9912930006 NI 28.0 0.0000000000 -0.2653823107 6.5388624125 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 1.0757655664 0.6906727463 C 6.0 0.0000000000 1.5321092759 -0.4384693279 N 7.0 -1.1615962387 1.7838413829 -1.1339721422 N 7.0 1.1615962387 1.7838413829 -1.1339721422 H 1.0 -2.0158112056 1.7054414826 -0.6116338177 H 1.0 2.0158112056 1.7054414826 -0.6116338177 H 1.0 -1.1820263529 2.3062370091 -1.9912930006 H 1.0 1.1820263529 2.3062370091 -1.9912930006 NI 28.0 0.0000000000 -0.2653823107 6.5388624125 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 2.9829422 170.9099999 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3014437 1.2178717 4 STRETCH 2 3 2.6023380 1.3770981 5 STRETCH 2 4 2.6023380 1.3770981 6 STRETCH 3 5 1.8978975 1.0043242 7 STRETCH 3 7 1.8975650 1.0041482 8 STRETCH 4 6 1.8978975 1.0043242 9 STRETCH 4 8 1.8975650 1.0041482 10 BEND 1 2 3 2.1373761 122.4626305 11 BEND 1 2 4 2.1373761 122.4626305 12 BEND 2 3 5 2.0269475 116.1355360 13 BEND 2 3 7 2.1453516 122.9195940 14 BEND 2 4 6 2.0269475 116.1355360 15 BEND 2 4 8 2.1453516 122.9195940 16 BEND 3 2 4 2.0075707 115.0253294 17 BEND 5 3 7 2.0570846 117.8622644 18 BEND 6 4 8 2.0570846 117.8622644 19 TORSION 1 2 3 5 0.1592854 9.1263804 20 TORSION 1 2 4 6 -0.1592854 -9.1263804 21 TORSION 3 2 1 9 -1.5942229 -91.3422424 22 TORSION 3 2 4 8 0.2388643 13.6859188 23 TORSION 4 2 1 9 1.5942229 91.3422424 24 TORSION 4 2 3 7 -0.2388643 -13.6859188 25 PLA.BEND 1 2 3 7 -0.1644265 -9.4209445 26 PLA.BEND 1 2 4 8 0.1644265 9.4209445 27 PLA.BEND 3 2 4 6 -0.1047598 -6.0022963 28 PLA.BEND 4 2 3 5 0.1047598 6.0022963 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2178717 * 2.2759627 * 2.2759627 * 2 C 1.2178717 * 0.0000000 1.3770981 * 1.3770981 * 3 N 2.2759627 * 1.3770981 * 0.0000000 2.3231925 * 4 N 2.2759627 * 1.3770981 * 2.3231925 * 0.0000000 5 H 2.4811266 * 2.0306464 * 1.0043242 * 3.2210095 6 H 2.4811266 * 2.0306464 * 3.2210095 1.0043242 * 7 H 3.1787083 2.0994574 * 1.0041482 * 2.5496006 * 8 H 3.1787083 2.0994574 * 2.5496006 * 1.0041482 * 9 NI 6.0000000 7.2051464 8.0262702 8.0262702 H H H H 1 O 2.4811266 * 2.4811266 * 3.1787083 3.1787083 2 C 2.0306464 * 2.0306464 * 2.0994574 * 2.0994574 * 3 N 1.0043242 * 3.2210095 1.0041482 * 2.5496006 * 4 N 3.2210095 1.0043242 * 2.5496006 * 1.0041482 * 5 H 0.0000000 4.0316224 1.7203523 * 3.5342014 6 H 4.0316224 0.0000000 3.5342014 1.7203523 * 7 H 1.7203523 * 3.5342014 0.0000000 2.3640527 * 8 H 3.5342014 1.7203523 * 2.3640527 * 0.0000000 9 NI 7.6861718 7.6861718 8.9874336 8.9874336 NI 1 O 6.0000000 2 C 7.2051464 3 N 8.0262702 4 N 8.0262702 5 H 7.6861718 6 H 7.6861718 7 H 8.9874336 8 H 8.9874336 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 12150.4 SECONDS ( 202.5 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 12193.4 SECONDS ( 203.2 MIN) CPU UTILIZATION: STEP = 100.01%, TOTAL = 99.65% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 31145625 6232 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.28 , TOTAL = 12157.7 SECONDS ( 202.6 MIN) WALL CLOCK TIME: STEP = 7.66 , TOTAL = 12201.1 SECONDS ( 203.4 MIN) CPU UTILIZATION: STEP = 95.10%, TOTAL = 99.64% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.629988318 -1733.629988318 0.001553889 0.000960506 2 1 -1733.629993157 -0.000004839 0.000414000 0.000524067 3 2 -1733.629995332 -0.000002175 0.002632291 0.000137141 4 3 -1733.629995367 -0.000000035 0.003372772 0.000136745 5 4 -1733.629995419 -0.000000052 0.006123659 0.000022288 6 5 -1733.629995421 -0.000000002 0.009930767 0.000003407 7 6 -1733.629995422 0.000000000 0.014340178 0.000005336 8 7 -1733.629995423 -0.000000001 0.010616225 0.000008281 9 8 -1733.629995422 0.000000001 0.015569141 0.000009002 10 9 -1733.629995421 0.000000001 0.010243316 0.000002667 11 10 -1733.629995421 0.000000000 0.003929163 0.000001199 12 11 -1733.629995421 0.000000000 0.001234130 0.000000967 13 12 -1733.629995421 0.000000000 0.000279407 0.000001215 14 13 -1733.629995421 0.000000000 0.000713951 0.000000883 15 14 -1733.629995421 0.000000000 0.000373985 0.000000619 16 15 -1733.629995421 0.000000000 0.000102300 0.000000506 17 16 -1733.629995421 0.000000000 0.000630081 0.000000371 18 17 -1733.629995421 0.000000000 0.000220953 0.000000329 19 18 -1733.629995421 0.000000000 0.000244856 0.000000291 20 19 -1733.629995421 0.000000000 0.000051732 0.000000340 21 20 -1733.629995421 0.000000000 0.000022659 0.000000291 22 21 -1733.629995421 0.000000000 0.000093935 0.000000275 23 22 -1733.629995421 0.000000000 0.000343676 0.000000345 24 23 -1733.629995421 0.000000000 0.000298367 0.000000244 25 24 -1733.629995421 0.000000000 0.000302120 0.000000142 26 25 -1733.629995421 0.000000000 0.000058043 0.000000112 27 26 -1733.629995421 0.000000000 0.000093181 0.000000112 28 27 -1733.629995421 0.000000000 0.000041803 0.000000077 29 28 -1733.629995421 0.000000000 0.000040179 0.000000068 30 29 -1733.629995421 0.000000000 0.000074828 0.000000059 31 30 -1733.629995421 0.000000000 0.000017617 0.000000062 32 31 -1733.629995421 0.000000000 0.000052085 0.000000053 33 32 -1733.629995421 0.000000000 0.000029334 0.000000057 34 33 -1733.629995421 0.000000000 0.000019335 0.000000051 35 34 -1733.629995421 0.000000000 0.000015314 0.000000048 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 93.0 SECONDS ( 2.7 SEC/ITER) OF THE ABOVE TIME, DFT PART= 60.3 SECONDS ( 1.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 2.6 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6299954210 AFTER 35 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7301588731 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000124154 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 95.63 , TOTAL = 12253.3 SECONDS ( 204.2 MIN) WALL CLOCK TIME: STEP = 104.81 , TOTAL = 12305.9 SECONDS ( 205.1 MIN) CPU UTILIZATION: STEP = 91.24%, TOTAL = 99.57% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.86 , TOTAL = 12256.2 SECONDS ( 204.3 MIN) WALL CLOCK TIME: STEP = 3.27 , TOTAL = 12309.2 SECONDS ( 205.2 MIN) CPU UTILIZATION: STEP = 87.52%, TOTAL = 99.57% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 11.66 , TOTAL = 12267.8 SECONDS ( 204.5 MIN) WALL CLOCK TIME: STEP = 11.61 , TOTAL = 12320.8 SECONDS ( 205.3 MIN) CPU UTILIZATION: STEP = 100.37%, TOTAL = 99.57% NSERCH= 4 ENERGY= -1733.6299954 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0001023 0.0002318 2 C 6.0 0.0000000 -0.0000711 -0.0002880 3 N 7.0 0.0000717 -0.0000160 0.0000293 4 N 7.0 -0.0000717 -0.0000160 0.0000293 5 H 1.0 -0.0000563 -0.0000024 0.0000178 6 H 1.0 0.0000563 -0.0000024 0.0000178 7 H 1.0 0.0000076 0.0000120 -0.0000017 8 H 1.0 -0.0000076 0.0000120 -0.0000017 9 NI 28.0 0.0000000 -0.0000182 -0.0000344 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 170.9099999 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. 0.3357529 -0.0000325 5 SYM.CRD. -2.3952067 -0.0000324 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.5143027 -0.0000016 8 SYM.CRD. 0.5213560 0.0000491 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.2176706 -0.0000215 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -1.8024600 -0.0000496 13 SYM.CRD. 0.0000000 0.0000000 14 SYM.CRD. -0.0593918 0.0001232 15 SYM.CRD. 0.0000000 0.0000000 16 SYM.CRD. -0.0541894 -0.0000758 17 SYM.CRD. 0.0000000 0.0000000 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. -0.1269526 0.0000904 20 SYM.CRD. -0.3454913 -0.0000034 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0001232 RMS GRADIENT = 0.0000417 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000202760 PREDICTED ENERGY CHANGE WAS -0.0000203774 RATIO= 0.995 GDIIS STEP HAS LENGTH = 0.000588 RADIUS OF STEP TAKEN= 0.00059 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00002432 CPU TIME: STEP = 0.00 , TOTAL = 12267.8 SECONDS ( 204.5 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 12320.8 SECONDS ( 205.3 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.57% 1NSERCH= 5 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 1.0758063349 0.6906663088 C 6.0 0.0000000000 1.5321146663 -0.4383661924 N 7.0 1.1616269670 1.7838260430 -1.1339823976 H 1.0 2.0157339419 1.7052861809 -0.6116069942 H 1.0 1.1821801926 2.3062177966 -1.9912938420 NI 28.0 0.0000000000 -0.2653811958 6.5388468812 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 1.0758063349 0.6906663088 C 6.0 0.0000000000 1.5321146663 -0.4383661924 N 7.0 -1.1616269670 1.7838260430 -1.1339823976 N 7.0 1.1616269670 1.7838260430 -1.1339823976 H 1.0 -2.0157339419 1.7052861809 -0.6116069942 H 1.0 2.0157339419 1.7052861809 -0.6116069942 H 1.0 -1.1821801926 2.3062177966 -1.9912938420 H 1.0 1.1821801926 2.3062177966 -1.9912938420 NI 28.0 0.0000000000 -0.2653811958 6.5388468812 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 2.9829422 170.9099999 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3012267 1.2177568 4 STRETCH 2 3 2.6024880 1.3771775 5 STRETCH 2 4 2.6024880 1.3771775 6 STRETCH 3 5 1.8977811 1.0042626 7 STRETCH 3 7 1.8975507 1.0041407 8 STRETCH 4 6 1.8977811 1.0042626 9 STRETCH 4 8 1.8975507 1.0041407 10 BEND 1 2 3 2.1374231 122.4653208 11 BEND 1 2 4 2.1374231 122.4653208 12 BEND 2 3 5 2.0267739 116.1255891 13 BEND 2 3 7 2.1455108 122.9287162 14 BEND 2 4 6 2.0267739 116.1255891 15 BEND 2 4 8 2.1455108 122.9287162 16 BEND 3 2 4 2.0074727 115.0197144 17 BEND 5 3 7 2.0571173 117.8641409 18 BEND 6 4 8 2.0571173 117.8641409 19 TORSION 1 2 3 5 0.1592068 9.1218775 20 TORSION 1 2 4 6 -0.1592068 -9.1218775 21 TORSION 3 2 1 9 -1.5942797 -91.3454960 22 TORSION 3 2 4 8 0.2389851 13.6928368 23 TORSION 4 2 1 9 1.5942797 91.3454960 24 TORSION 4 2 3 7 -0.2389851 -13.6928368 25 PLA.BEND 1 2 3 7 -0.1644369 -9.4215409 26 PLA.BEND 1 2 4 8 0.1644369 9.4215409 27 PLA.BEND 3 2 4 6 -0.1046008 -5.9931848 28 PLA.BEND 4 2 3 5 0.1046008 5.9931848 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2177568 * 2.2759640 * 2.2759640 * 2 C 1.2177568 * 0.0000000 1.3771775 * 1.3771775 * 3 N 2.2759640 * 1.3771775 * 0.0000000 2.3232539 * 4 N 2.2759640 * 1.3771775 * 2.3232539 * 0.0000000 5 H 2.4809966 * 2.0305625 * 1.0042626 * 3.2209730 6 H 2.4809966 * 2.0305625 * 3.2209730 1.0042626 * 7 H 3.1787376 2.0996119 * 1.0041407 * 2.5497663 * 8 H 3.1787376 2.0996119 * 2.5497663 * 1.0041407 * 9 NI 6.0000000 7.2050325 8.0262654 8.0262654 H H H H 1 O 2.4809966 * 2.4809966 * 3.1787376 3.1787376 2 C 2.0305625 * 2.0305625 * 2.0996119 * 2.0996119 * 3 N 1.0042626 * 3.2209730 1.0041407 * 2.5497663 * 4 N 3.2209730 1.0042626 * 2.5497663 * 1.0041407 * 5 H 0.0000000 4.0314679 1.7203100 * 3.5343047 6 H 4.0314679 0.0000000 3.5343047 1.7203100 * 7 H 1.7203100 * 3.5343047 0.0000000 2.3643604 * 8 H 3.5343047 1.7203100 * 2.3643604 * 0.0000000 9 NI 7.6860721 7.6860721 8.9874341 8.9874341 NI 1 O 6.0000000 2 C 7.2050325 3 N 8.0262654 4 N 8.0262654 5 H 7.6860721 6 H 7.6860721 7 H 8.9874341 8 H 8.9874341 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 12267.9 SECONDS ( 204.5 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 12320.8 SECONDS ( 205.3 MIN) CPU UTILIZATION: STEP = 100.25%, TOTAL = 99.57% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 31145713 6232 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.20 , TOTAL = 12275.1 SECONDS ( 204.6 MIN) WALL CLOCK TIME: STEP = 7.54 , TOTAL = 12328.3 SECONDS ( 205.5 MIN) CPU UTILIZATION: STEP = 95.50%, TOTAL = 99.57% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.629995434 -1733.629995434 0.000086258 0.000043716 2 1 -1733.629995457 -0.000000023 0.000023182 0.000038732 3 2 -1733.629995461 -0.000000004 0.000036128 0.000005551 4 3 -1733.629995461 0.000000000 0.000107058 0.000003513 5 4 -1733.629995461 0.000000000 0.000294049 0.000000957 6 5 -1733.629995461 0.000000000 0.000581526 0.000000745 7 6 -1733.629995461 0.000000000 0.000250114 0.000001305 8 7 -1733.629995461 0.000000000 0.000179092 0.000000225 9 8 -1733.629995461 0.000000000 0.000265638 0.000000181 10 9 -1733.629995461 0.000000000 0.000423490 0.000000193 11 10 -1733.629995461 0.000000000 0.000212620 0.000000099 12 11 -1733.629995461 0.000000000 0.000048908 0.000000109 13 12 -1733.629995461 0.000000000 0.000154591 0.000000092 14 13 -1733.629995461 0.000000000 0.000123962 0.000000088 15 14 -1733.629995461 0.000000000 0.000050920 0.000000080 16 15 -1733.629995461 0.000000000 0.000071021 0.000000088 17 16 -1733.629995461 0.000000000 0.000055509 0.000000071 18 17 -1733.629995461 0.000000000 0.000042229 0.000000058 19 18 -1733.629995461 0.000000000 0.000015920 0.000000036 20 19 -1733.629995461 0.000000000 0.000008151 0.000000025 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 54.0 SECONDS ( 2.7 SEC/ITER) OF THE ABOVE TIME, DFT PART= 34.8 SECONDS ( 1.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 1.5 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6299954611 AFTER 20 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7302102016 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000124192 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 55.53 , TOTAL = 12330.6 SECONDS ( 205.5 MIN) WALL CLOCK TIME: STEP = 60.02 , TOTAL = 12388.4 SECONDS ( 206.5 MIN) CPU UTILIZATION: STEP = 92.52%, TOTAL = 99.53% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.75 , TOTAL = 12333.4 SECONDS ( 205.6 MIN) WALL CLOCK TIME: STEP = 3.26 , TOTAL = 12391.6 SECONDS ( 206.5 MIN) CPU UTILIZATION: STEP = 84.24%, TOTAL = 99.53% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 11.66 , TOTAL = 12345.0 SECONDS ( 205.8 MIN) WALL CLOCK TIME: STEP = 11.60 , TOTAL = 12403.2 SECONDS ( 206.7 MIN) CPU UTILIZATION: STEP = 100.47%, TOTAL = 99.53% NSERCH= 5 ENERGY= -1733.6299955 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0001504 0.0001029 2 C 6.0 0.0000000 -0.0001443 -0.0000641 3 N 7.0 0.0000001 0.0000010 0.0000004 4 N 7.0 -0.0000001 0.0000010 0.0000004 5 H 1.0 0.0000010 -0.0000040 -0.0000028 6 H 1.0 -0.0000010 -0.0000040 -0.0000028 7 H 1.0 -0.0000038 0.0000091 0.0000002 8 H 1.0 0.0000038 0.0000091 0.0000002 9 NI 28.0 0.0000000 -0.0000182 -0.0000344 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 170.9099999 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. 0.0000000 0.0000000 4 SYM.CRD. 0.3358179 0.0000002 5 SYM.CRD. -2.3952003 -0.0000068 6 SYM.CRD. 0.0000000 0.0000000 7 SYM.CRD. -0.5143572 0.0000066 8 SYM.CRD. 0.5214088 0.0000269 9 SYM.CRD. 0.0000000 0.0000000 10 SYM.CRD. -0.2175021 0.0000033 11 SYM.CRD. 0.0000000 0.0000000 12 SYM.CRD. -1.8024364 0.0000005 13 SYM.CRD. 0.0000000 0.0000000 14 SYM.CRD. -0.0594999 0.0000018 15 SYM.CRD. 0.0000000 0.0000000 16 SYM.CRD. -0.0541117 -0.0000016 17 SYM.CRD. 0.0000000 0.0000000 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. -0.1271483 0.0000030 20 SYM.CRD. -0.3455332 0.0000019 21 SYM.CRD. 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0000269 RMS GRADIENT = 0.0000063 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** Method Proper, Urea, Nickel, Symmetry, RSURFACE COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 1.0758063349 0.6906663088 C 6.0 0.0000000000 1.5321146663 -0.4383661924 N 7.0 1.1616269670 1.7838260430 -1.1339823976 H 1.0 2.0157339419 1.7052861809 -0.6116069942 H 1.0 1.1821801926 2.3062177966 -1.9912938420 NI 28.0 0.0000000000 -0.2653811958 6.5388468812 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 1.0758063349 0.6906663088 C 6.0 0.0000000000 1.5321146663 -0.4383661924 N 7.0 -1.1616269670 1.7838260430 -1.1339823976 N 7.0 1.1616269670 1.7838260430 -1.1339823976 H 1.0 -2.0157339419 1.7052861809 -0.6116069942 H 1.0 2.0157339419 1.7052861809 -0.6116069942 H 1.0 -1.1821801926 2.3062177966 -1.9912938420 H 1.0 1.1821801926 2.3062177966 -1.9912938420 NI 28.0 0.0000000000 -0.2653811958 6.5388468812 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 2.9829422 170.9099999 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3012267 1.2177568 4 STRETCH 2 3 2.6024880 1.3771775 5 STRETCH 2 4 2.6024880 1.3771775 6 STRETCH 3 5 1.8977811 1.0042626 7 STRETCH 3 7 1.8975507 1.0041407 8 STRETCH 4 6 1.8977811 1.0042626 9 STRETCH 4 8 1.8975507 1.0041407 10 BEND 1 2 3 2.1374231 122.4653208 11 BEND 1 2 4 2.1374231 122.4653208 12 BEND 2 3 5 2.0267739 116.1255891 13 BEND 2 3 7 2.1455108 122.9287162 14 BEND 2 4 6 2.0267739 116.1255891 15 BEND 2 4 8 2.1455108 122.9287162 16 BEND 3 2 4 2.0074727 115.0197144 17 BEND 5 3 7 2.0571173 117.8641409 18 BEND 6 4 8 2.0571173 117.8641409 19 TORSION 1 2 3 5 0.1592068 9.1218775 20 TORSION 1 2 4 6 -0.1592068 -9.1218775 21 TORSION 3 2 1 9 -1.5942797 -91.3454960 22 TORSION 3 2 4 8 0.2389851 13.6928368 23 TORSION 4 2 1 9 1.5942797 91.3454960 24 TORSION 4 2 3 7 -0.2389851 -13.6928368 25 PLA.BEND 1 2 3 7 -0.1644369 -9.4215409 26 PLA.BEND 1 2 4 8 0.1644369 9.4215409 27 PLA.BEND 3 2 4 6 -0.1046008 -5.9931848 28 PLA.BEND 4 2 3 5 0.1046008 5.9931848 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2177568 * 2.2759640 * 2.2759640 * 2 C 1.2177568 * 0.0000000 1.3771775 * 1.3771775 * 3 N 2.2759640 * 1.3771775 * 0.0000000 2.3232539 * 4 N 2.2759640 * 1.3771775 * 2.3232539 * 0.0000000 5 H 2.4809966 * 2.0305625 * 1.0042626 * 3.2209730 6 H 2.4809966 * 2.0305625 * 3.2209730 1.0042626 * 7 H 3.1787376 2.0996119 * 1.0041407 * 2.5497663 * 8 H 3.1787376 2.0996119 * 2.5497663 * 1.0041407 * 9 NI 6.0000000 7.2050325 8.0262654 8.0262654 H H H H 1 O 2.4809966 * 2.4809966 * 3.1787376 3.1787376 2 C 2.0305625 * 2.0305625 * 2.0996119 * 2.0996119 * 3 N 1.0042626 * 3.2209730 1.0041407 * 2.5497663 * 4 N 3.2209730 1.0042626 * 2.5497663 * 1.0041407 * 5 H 0.0000000 4.0314679 1.7203100 * 3.5343047 6 H 4.0314679 0.0000000 3.5343047 1.7203100 * 7 H 1.7203100 * 3.5343047 0.0000000 2.3643604 * 8 H 3.5343047 1.7203100 * 2.3643604 * 0.0000000 9 NI 7.6860721 7.6860721 8.9874341 8.9874341 NI 1 O 6.0000000 2 C 7.2050325 3 N 8.0262654 4 N 8.0262654 5 H 7.6860721 6 H 7.6860721 7 H 8.9874341 8 H 8.9874341 9 NI 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 188.8876748118 ELECTRONIC ENERGY = -1922.5176702729 TOTAL ENERGY = -1733.6299954611 SPIN SZ = 0.000 S-SQUARED = 0.000 ------------------ MOLECULAR ORBITALS ------------------ **** ALPHA SET **** WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! 1 2 3 4 5 -299.7180 -35.6429 -31.0881 -31.0622 -31.0603 A' A' A' A' A'' 1 O 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 1 S 0.000000 0.000001 -0.000001 0.000001 0.000000 3 O 1 S -0.000001 -0.000047 0.000035 -0.000027 0.000000 4 O 1 S 0.000003 0.000101 -0.000075 0.000059 0.000000 5 O 1 S -0.000001 -0.000028 0.000021 -0.000016 0.000000 6 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 1 Y 0.000000 0.000001 0.000000 0.000000 0.000000 11 O 1 Z 0.000000 -0.000004 0.000002 -0.000002 0.000000 12 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 1 Y 0.000000 -0.000003 0.000002 -0.000002 0.000000 14 O 1 Z 0.000000 0.000010 -0.000006 0.000005 0.000000 15 O 1 XX -0.000001 -0.000024 0.000018 -0.000014 0.000000 16 O 1 YY -0.000001 -0.000024 0.000018 -0.000014 0.000000 17 O 1 ZZ -0.000001 -0.000023 0.000017 -0.000013 0.000000 18 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 O XXX 0.000000 0.000000 0.000000 0.000000 0.000000 22 O YYY 0.000000 0.000000 0.000000 0.000000 0.000000 23 O ZZZ 0.000000 0.000001 0.000000 0.000000 0.000000 24 O XXY 0.000000 0.000000 0.000000 0.000000 0.000000 25 O XXZ 0.000000 0.000001 0.000000 0.000000 0.000000 26 O YYX 0.000000 0.000000 0.000000 0.000000 0.000000 27 O YYZ 0.000000 0.000000 0.000000 0.000000 0.000000 28 O ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 29 O ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 2 S 0.000000 -0.000006 0.000006 -0.000004 0.000000 34 C 2 S 0.000000 0.000015 -0.000014 0.000010 0.000000 35 C 2 S 0.000000 0.000010 -0.000004 0.000004 0.000000 36 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 2 Y 0.000000 0.000001 0.000000 0.000000 0.000000 38 C 2 Z 0.000000 -0.000001 0.000001 -0.000001 0.000000 39 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 2 Y 0.000000 -0.000005 0.000004 -0.000003 0.000000 41 C 2 Z 0.000000 0.000012 -0.000008 0.000007 0.000000 42 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.000001 43 C 2 Y 0.000000 -0.000001 0.000002 -0.000001 0.000000 44 C 2 Z 0.000000 0.000003 -0.000004 0.000003 0.000000 45 C 2 XX 0.000000 -0.000003 0.000003 -0.000002 0.000000 46 C 2 YY 0.000000 -0.000004 0.000003 -0.000002 0.000000 47 C 2 ZZ 0.000000 -0.000005 0.000004 -0.000003 0.000000 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 2 YZ 0.000000 0.000001 0.000000 0.000000 0.000000 51 C XXX 0.000000 0.000000 0.000000 0.000000 0.000000 52 C YYY 0.000000 0.000001 -0.000001 0.000001 0.000000 53 C ZZZ 0.000000 -0.000003 0.000002 -0.000001 0.000000 54 C XXY 0.000000 0.000001 0.000000 0.000000 0.000000 55 C XXZ 0.000000 -0.000001 0.000001 -0.000001 0.000000 56 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 57 C YYZ 0.000000 -0.000001 0.000001 -0.000001 0.000000 58 C ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 59 C ZZY 0.000000 0.000001 -0.000001 0.000000 0.000000 60 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 62 N 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 63 N 3 S 0.000000 0.000001 -0.000003 0.000002 -0.000001 64 N 3 S 0.000000 -0.000001 0.000006 -0.000004 0.000002 65 N 3 S 0.000000 0.000003 -0.000004 0.000003 -0.000001 66 N 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 67 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 68 N 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 69 N 3 X 0.000000 0.000003 -0.000002 0.000002 0.000000 70 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 71 N 3 Z 0.000000 -0.000001 0.000000 0.000000 0.000000 72 N 3 X 0.000000 0.000000 -0.000001 0.000001 0.000000 73 N 3 Y 0.000000 0.000001 -0.000001 0.000000 0.000000 74 N 3 Z 0.000000 -0.000001 0.000001 -0.000001 -0.000001 75 N 3 XX 0.000000 0.000000 -0.000001 0.000001 0.000000 76 N 3 YY 0.000000 0.000000 -0.000001 0.000001 0.000000 77 N 3 ZZ 0.000000 0.000000 -0.000001 0.000001 0.000000 78 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 79 N 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 81 N XXX 0.000000 -0.000001 0.000000 0.000000 0.000000 82 N YYY 0.000000 0.000000 0.000000 0.000000 0.000000 83 N ZZZ 0.000000 0.000000 0.000000 0.000000 0.000000 84 N XXY 0.000000 0.000000 0.000000 0.000000 0.000000 85 N XXZ 0.000000 0.000000 0.000000 0.000000 0.000000 86 N YYX 0.000000 0.000000 0.000000 0.000000 0.000000 87 N YYZ 0.000000 0.000000 0.000000 0.000000 0.000000 88 N ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 89 N ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 90 N XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 91 N 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 92 N 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 93 N 4 S 0.000000 0.000001 -0.000003 0.000002 0.000001 94 N 4 S 0.000000 -0.000001 0.000006 -0.000004 -0.000002 95 N 4 S 0.000000 0.000003 -0.000004 0.000003 0.000001 96 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 97 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000 98 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 99 N 4 X 0.000000 -0.000003 0.000002 -0.000002 0.000000 100 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000 101 N 4 Z 0.000000 -0.000001 0.000000 0.000000 0.000000 102 N 4 X 0.000000 0.000000 0.000001 -0.000001 0.000000 103 N 4 Y 0.000000 0.000001 -0.000001 0.000000 0.000000 104 N 4 Z 0.000000 -0.000001 0.000001 -0.000001 0.000001 105 N 4 XX 0.000000 0.000000 -0.000001 0.000001 0.000000 106 N 4 YY 0.000000 0.000000 -0.000001 0.000001 0.000000 107 N 4 ZZ 0.000000 0.000000 -0.000001 0.000001 0.000000 108 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000 109 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 110 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 111 N XXX 0.000000 0.000001 0.000000 0.000000 0.000000 112 N YYY 0.000000 0.000000 0.000000 0.000000 0.000000 113 N ZZZ 0.000000 0.000000 0.000000 0.000000 0.000000 114 N XXY 0.000000 0.000000 0.000000 0.000000 0.000000 115 N XXZ 0.000000 0.000000 0.000000 0.000000 0.000000 116 N YYX 0.000000 0.000000 0.000000 0.000000 0.000000 117 N YYZ 0.000000 0.000000 0.000000 0.000000 0.000000 118 N ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 119 N ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 120 N XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 121 H 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 122 H 5 S 0.000000 0.000001 -0.000001 0.000001 0.000000 123 H 5 S 0.000000 -0.000001 0.000000 0.000000 0.000000 124 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 125 H 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000 126 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 127 H 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 128 H 6 S 0.000000 0.000001 -0.000001 0.000001 0.000000 129 H 6 S 0.000000 -0.000001 0.000000 0.000000 0.000000 130 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 131 H 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000 132 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 133 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 134 H 7 S 0.000000 -0.000001 0.000001 -0.000001 0.000000 135 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 136 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000 137 H 7 Y 0.000000 0.000000 0.000000 0.000000 0.000000 138 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000 139 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 140 H 8 S 0.000000 -0.000001 0.000001 -0.000001 0.000000 141 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 142 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000 143 H 8 Y 0.000000 0.000000 0.000000 0.000000 0.000000 144 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000 145 NI 9 S 0.199248 -0.064201 -0.000002 0.000001 0.000000 146 NI 9 S 0.325594 -0.128947 -0.000003 0.000002 0.000000 147 NI 9 S 0.404093 -0.219486 -0.000006 0.000003 0.000000 148 NI 9 S 0.194056 -0.113039 -0.000003 0.000002 0.000000 149 NI 9 S 0.013089 0.530251 0.000015 -0.000009 0.000000 150 NI 9 S -0.002349 0.585425 0.000012 -0.000007 0.000000 151 NI 9 S 0.001426 0.078054 0.000003 -0.000001 0.000000 152 NI 9 S 0.000298 -0.004311 0.000002 -0.000001 0.000000 153 NI 9 S -0.000107 -0.005744 -0.000005 0.000004 0.000000 154 NI 9 S -0.000366 -0.013945 0.000006 -0.000005 0.000000 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.380067 156 NI 9 Y 0.000000 -0.000003 0.294056 0.240596 0.000000 157 NI 9 Z 0.000000 0.000009 -0.240471 0.294209 0.000000 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.431216 159 NI 9 Y 0.000000 -0.000004 0.333680 0.272977 0.000000 160 NI 9 Z 0.000000 0.000010 -0.272874 0.333806 0.000000 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.296389 162 NI 9 Y 0.000000 -0.000004 0.229744 0.187632 0.000000 163 NI 9 Z 0.000000 0.000010 -0.187879 0.229443 0.000000 164 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.051905 165 NI 9 Y 0.000000 0.000000 0.040193 0.032867 0.000000 166 NI 9 Z 0.000000 0.000001 -0.032869 0.040191 0.000000 167 NI 9 X 0.000000 0.000000 0.000000 0.000000 -0.003483 168 NI 9 Y 0.000000 0.000000 -0.002733 -0.002207 0.000000 169 NI 9 Z 0.000000 0.000000 0.002235 -0.002699 0.000000 170 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.001811 171 NI 9 Y 0.000000 0.000000 0.001411 0.001146 0.000000 172 NI 9 Z 0.000000 0.000000 -0.001154 0.001402 0.000000 173 NI 9 X 0.000000 0.000000 0.000000 0.000000 -0.000774 174 NI 9 Y 0.000000 0.000000 -0.000590 -0.000491 0.000000 175 NI 9 Z 0.000000 0.000000 0.000482 -0.000601 0.000000 176 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000249 177 NI 9 Y 0.000000 0.000000 0.000195 0.000157 0.000000 178 NI 9 Z 0.000000 0.000000 -0.000160 0.000192 0.000000 179 NI 9 XX -0.000491 -0.009556 0.000001 -0.000001 0.000000 180 NI 9 YY -0.000490 -0.009018 0.000000 -0.000001 0.000000 181 NI 9 ZZ -0.000490 -0.009180 -0.000002 0.000003 0.000000 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 -0.000001 183 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000002 184 NI 9 YZ -0.000001 -0.000461 0.000002 0.000000 0.000000 185 NI 9 XX 0.000115 0.006074 0.000000 0.000000 0.000000 186 NI 9 YY 0.000114 0.005851 0.000000 0.000000 0.000000 187 NI 9 ZZ 0.000114 0.005918 0.000001 -0.000001 0.000000 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 -0.000001 190 NI 9 YZ 0.000001 0.000191 -0.000001 0.000000 0.000000 191 NI 9 XX 0.000108 0.004065 -0.000001 0.000001 0.000000 192 NI 9 YY 0.000108 0.004139 -0.000002 0.000001 0.000000 193 NI 9 ZZ 0.000108 0.004117 -0.000002 0.000002 0.000000 194 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 196 NI 9 YZ 0.000000 -0.000064 0.000000 0.000000 0.000000 6 7 8 9 10 -19.0824 -14.3400 -14.3400 -10.3031 -3.8927 A' A'' A' A' A' 1 O 1 S 0.549031 0.000000 -0.000003 -0.000108 0.000000 2 O 1 S 0.473077 0.000000 0.000029 -0.000105 -0.000002 3 O 1 S 0.048393 0.000000 -0.001297 0.000306 0.000062 4 O 1 S 0.026913 0.000000 0.002581 -0.000233 -0.000134 5 O 1 S 0.001311 0.000000 -0.000359 -0.000665 0.000043 6 O 1 X 0.000000 0.000010 0.000000 0.000000 0.000000 7 O 1 Y 0.000534 0.000000 -0.000031 0.000175 0.000000 8 O 1 Z -0.001320 0.000000 0.000078 -0.000435 0.000000 9 O 1 X 0.000000 0.000009 0.000000 0.000000 0.000000 10 O 1 Y 0.000075 0.000000 0.000026 -0.000171 -0.000001 11 O 1 Z -0.000187 0.000000 -0.000111 0.000447 0.000006 12 O 1 X 0.000000 -0.000232 0.000000 0.000000 0.000000 13 O 1 Y 0.000186 0.000000 -0.000040 -0.000119 0.000005 14 O 1 Z -0.000463 0.000000 0.000104 0.000252 -0.000016 15 O 1 XX -0.011008 0.000000 -0.000607 0.000041 0.000031 16 O 1 YY -0.011203 0.000000 -0.000723 0.000215 0.000031 17 O 1 ZZ -0.012058 0.000000 -0.000815 0.000659 0.000030 18 O 1 XY 0.000000 -0.000015 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000038 0.000000 0.000000 0.000000 20 O 1 YZ 0.000476 0.000000 0.000057 -0.000247 0.000000 21 O XXX 0.000000 -0.000019 0.000000 0.000000 0.000000 22 O YYY -0.000565 0.000000 -0.000062 0.000209 0.000000 23 O ZZZ 0.001772 0.000000 0.000178 -0.000480 -0.000001 24 O XXY -0.000230 0.000000 0.000016 0.000059 0.000000 25 O XXZ 0.000568 0.000000 -0.000035 -0.000151 -0.000001 26 O YYX 0.000000 -0.000041 0.000000 0.000000 0.000000 27 O YYZ 0.000691 0.000000 0.000076 -0.000226 -0.000001 28 O ZZX 0.000000 -0.000039 0.000000 0.000000 0.000000 29 O ZZY -0.000481 0.000000 -0.000039 0.000068 0.000000 30 O XYZ 0.000000 -0.000003 0.000000 0.000000 0.000000 31 C 2 S -0.000001 0.000000 -0.000022 0.575767 0.000000 32 C 2 S 0.000033 0.000000 0.000177 0.446895 0.000000 33 C 2 S -0.000052 0.000000 -0.000175 0.040491 0.000011 34 C 2 S -0.000216 0.000000 -0.000498 0.051115 -0.000025 35 C 2 S -0.001021 0.000000 -0.000194 -0.004983 -0.000015 36 C 2 X 0.000000 -0.000162 0.000000 0.000000 0.000000 37 C 2 Y -0.000138 0.000000 0.000021 0.000077 -0.000001 38 C 2 Z 0.000340 0.000000 -0.000076 -0.000399 0.000002 39 C 2 X 0.000000 0.000978 0.000000 0.000000 0.000000 40 C 2 Y 0.000304 0.000000 -0.000027 -0.000019 0.000008 41 C 2 Z -0.000740 0.000000 0.000202 0.000011 -0.000018 42 C 2 X 0.000000 0.000790 0.000000 0.000000 0.000000 43 C 2 Y 0.000112 0.000000 -0.000020 -0.000146 0.000002 44 C 2 Z -0.000250 0.000000 0.000043 0.000487 -0.000005 45 C 2 XX -0.000073 0.000000 0.001725 -0.018103 0.000005 46 C 2 YY 0.000180 0.000000 0.000061 -0.017331 0.000006 47 C 2 ZZ 0.001968 0.000000 0.000728 -0.017636 0.000007 48 C 2 XY 0.000000 -0.000462 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.001166 0.000000 0.000000 0.000000 50 C 2 YZ -0.000992 0.000000 -0.000357 0.000145 -0.000001 51 C XXX 0.000000 -0.001197 0.000000 0.000000 0.000000 52 C YYY -0.000036 0.000000 -0.000054 -0.000025 -0.000001 53 C ZZZ 0.001650 0.000000 0.000090 0.000028 0.000003 54 C XXY 0.000106 0.000000 0.000533 -0.000299 -0.000001 55 C XXZ -0.000260 0.000000 -0.001345 0.000873 0.000002 56 C YYX 0.000000 -0.000053 0.000000 0.000000 0.000000 57 C YYZ 0.000313 0.000000 0.000038 0.000042 0.000002 58 C ZZX 0.000000 -0.000632 0.000000 0.000000 0.000000 59 C ZZY -0.000981 0.000000 -0.000017 0.000082 -0.000001 60 C XYZ 0.000000 0.000302 0.000000 0.000000 0.000000 61 N 3 S -0.000001 0.394357 0.394354 -0.000065 0.000000 62 N 3 S 0.000003 0.327681 0.327708 -0.000043 0.000000 63 N 3 S -0.000070 0.034082 0.033225 0.001082 -0.000001 64 N 3 S 0.000081 0.023375 0.025220 -0.002496 0.000003 65 N 3 S -0.000069 0.000222 -0.000771 0.000468 -0.000005 66 N 3 X -0.000031 -0.000041 -0.000059 0.000332 0.000000 67 N 3 Y 0.000007 0.000318 0.000337 -0.000074 0.000000 68 N 3 Z -0.000022 0.000062 0.000021 0.000197 0.000000 69 N 3 X -0.000070 0.000505 0.000264 -0.000885 -0.000005 70 N 3 Y 0.000026 0.000017 -0.000074 0.000233 -0.000001 71 N 3 Z -0.000043 0.000199 0.000320 -0.000483 0.000001 72 N 3 X 0.000009 0.000294 0.000028 0.000508 -0.000001 73 N 3 Y -0.000072 -0.000163 -0.000051 -0.000157 -0.000001 74 N 3 Z 0.000136 0.000318 0.000072 0.000207 0.000002 75 N 3 XX -0.000124 -0.009635 -0.010055 0.001236 0.000000 76 N 3 YY -0.000034 -0.008973 -0.009392 0.000556 -0.000001 77 N 3 ZZ -0.000020 -0.009301 -0.009791 0.000763 0.000000 78 N 3 XY 0.000017 0.000099 0.000137 -0.000196 0.000000 79 N 3 XZ -0.000046 -0.000194 -0.000324 0.000530 0.000000 80 N 3 YZ -0.000007 0.000208 0.000251 -0.000092 0.000000 81 N XXX -0.000038 -0.000516 -0.000434 0.000646 0.000001 82 N YYY -0.000026 -0.000168 -0.000097 -0.000102 0.000000 83 N ZZZ 0.000076 -0.000106 -0.000183 0.000271 0.000000 84 N XXY 0.000028 0.000058 0.000096 -0.000153 0.000000 85 N XXZ -0.000075 -0.000510 -0.000598 0.000399 0.000000 86 N YYX -0.000024 -0.000158 -0.000123 0.000185 0.000000 87 N YYZ 0.000031 0.000011 -0.000040 0.000121 0.000000 88 N ZZX 0.000007 -0.000193 -0.000244 0.000334 0.000000 89 N ZZY -0.000032 -0.000142 -0.000163 -0.000071 0.000000 90 N XYZ -0.000022 0.000026 0.000072 -0.000066 0.000000 91 N 4 S -0.000001 -0.394357 0.394354 -0.000065 0.000000 92 N 4 S 0.000003 -0.327681 0.327708 -0.000043 0.000000 93 N 4 S -0.000070 -0.034082 0.033225 0.001082 -0.000001 94 N 4 S 0.000081 -0.023375 0.025220 -0.002496 0.000003 95 N 4 S -0.000069 -0.000222 -0.000771 0.000468 -0.000005 96 N 4 X 0.000031 -0.000041 0.000059 -0.000332 0.000000 97 N 4 Y 0.000007 -0.000318 0.000337 -0.000074 0.000000 98 N 4 Z -0.000022 -0.000062 0.000021 0.000197 0.000000 99 N 4 X 0.000070 0.000505 -0.000264 0.000885 0.000005 100 N 4 Y 0.000026 -0.000017 -0.000074 0.000233 -0.000001 101 N 4 Z -0.000043 -0.000199 0.000320 -0.000483 0.000001 102 N 4 X -0.000009 0.000294 -0.000028 -0.000508 0.000001 103 N 4 Y -0.000072 0.000163 -0.000051 -0.000157 -0.000001 104 N 4 Z 0.000136 -0.000318 0.000072 0.000207 0.000002 105 N 4 XX -0.000124 0.009635 -0.010055 0.001236 0.000000 106 N 4 YY -0.000034 0.008973 -0.009392 0.000556 -0.000001 107 N 4 ZZ -0.000020 0.009301 -0.009791 0.000763 0.000000 108 N 4 XY -0.000017 0.000099 -0.000137 0.000196 0.000000 109 N 4 XZ 0.000046 -0.000194 0.000324 -0.000530 0.000000 110 N 4 YZ -0.000007 -0.000208 0.000251 -0.000092 0.000000 111 N XXX 0.000038 -0.000516 0.000434 -0.000646 -0.000001 112 N YYY -0.000026 0.000168 -0.000097 -0.000102 0.000000 113 N ZZZ 0.000076 0.000106 -0.000183 0.000271 0.000000 114 N XXY 0.000028 -0.000058 0.000096 -0.000153 0.000000 115 N XXZ -0.000075 0.000510 -0.000598 0.000399 0.000000 116 N YYX 0.000024 -0.000158 0.000123 -0.000185 0.000000 117 N YYZ 0.000031 -0.000011 -0.000040 0.000121 0.000000 118 N ZZX -0.000007 -0.000193 0.000244 -0.000334 0.000000 119 N ZZY -0.000032 0.000142 -0.000163 -0.000071 0.000000 120 N XYZ 0.000022 0.000026 -0.000072 0.000066 0.000000 121 H 5 S 0.000032 0.000331 0.000315 0.000046 0.000000 122 H 5 S -0.000044 0.000178 0.000127 -0.000154 -0.000002 123 H 5 S 0.000050 0.000195 0.000001 0.000371 0.000001 124 H 5 X 0.000016 0.000399 0.000353 -0.000020 0.000000 125 H 5 Y -0.000005 0.000049 0.000062 -0.000003 0.000000 126 H 5 Z 0.000001 -0.000248 -0.000249 0.000035 0.000000 127 H 6 S 0.000032 -0.000331 0.000315 0.000046 0.000000 128 H 6 S -0.000044 -0.000178 0.000127 -0.000154 -0.000002 129 H 6 S 0.000050 -0.000195 0.000001 0.000371 0.000001 130 H 6 X -0.000016 0.000399 -0.000353 0.000020 0.000000 131 H 6 Y -0.000005 -0.000049 0.000062 -0.000003 0.000000 132 H 6 Z 0.000001 0.000248 -0.000249 0.000035 0.000000 133 H 7 S 0.000025 0.000311 0.000325 0.000046 0.000000 134 H 7 S 0.000026 0.000154 0.000297 -0.000098 0.000002 135 H 7 S 0.000036 0.000228 0.000039 0.000331 0.000000 136 H 7 X -0.000018 -0.000030 0.000032 0.000027 0.000000 137 H 7 Y -0.000011 -0.000218 -0.000233 0.000004 0.000000 138 H 7 Z 0.000011 0.000380 0.000401 0.000015 0.000000 139 H 8 S 0.000025 -0.000311 0.000325 0.000046 0.000000 140 H 8 S 0.000026 -0.000154 0.000297 -0.000098 0.000002 141 H 8 S 0.000036 -0.000228 0.000039 0.000331 0.000000 142 H 8 X 0.000018 -0.000030 -0.000032 -0.000027 0.000000 143 H 8 Y -0.000011 0.000218 -0.000233 0.000004 0.000000 144 H 8 Z 0.000011 -0.000380 0.000401 0.000015 0.000000 145 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.024450 146 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.050878 147 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.087927 148 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.055461 149 NI 9 S -0.000003 0.000000 0.000000 0.000002 -0.330136 150 NI 9 S 0.000000 0.000000 0.000000 0.000000 -0.467723 151 NI 9 S 0.000012 0.000000 -0.000002 -0.000006 0.646653 152 NI 9 S 0.000118 0.000000 -0.000021 -0.000080 0.528247 153 NI 9 S -0.000445 0.000000 0.000082 0.000322 0.049645 154 NI 9 S 0.000547 0.000000 -0.000101 -0.000390 0.031321 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 156 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000002 157 NI 9 Z 0.000000 0.000000 0.000000 0.000000 -0.000009 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 159 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000003 160 NI 9 Z 0.000000 0.000000 0.000000 0.000000 -0.000011 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 162 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000001 163 NI 9 Z 0.000001 0.000000 0.000000 -0.000001 -0.000010 164 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 165 NI 9 Y 0.000001 0.000000 0.000000 0.000000 -0.000003 166 NI 9 Z -0.000002 0.000000 0.000000 0.000001 0.000039 167 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 168 NI 9 Y -0.000001 0.000000 0.000000 0.000001 0.000012 169 NI 9 Z 0.000004 0.000000 -0.000001 -0.000003 0.000023 170 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 171 NI 9 Y 0.000002 0.000000 0.000000 -0.000001 0.000023 172 NI 9 Z -0.000007 0.000000 0.000001 0.000005 -0.000016 173 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 174 NI 9 Y -0.000002 0.000000 0.000000 0.000002 -0.000002 175 NI 9 Z 0.000010 0.000000 -0.000002 -0.000007 0.000016 176 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 177 NI 9 Y 0.000002 0.000000 0.000000 -0.000001 0.000000 178 NI 9 Z -0.000007 0.000000 0.000001 0.000005 -0.000003 179 NI 9 XX -0.000016 0.000000 0.000003 0.000008 0.020195 180 NI 9 YY -0.000016 0.000000 0.000003 0.000008 0.025437 181 NI 9 ZZ -0.000016 0.000000 0.000003 0.000008 0.024052 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 184 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 -0.003883 185 NI 9 XX 0.000028 0.000000 -0.000005 -0.000022 -0.012045 186 NI 9 YY 0.000028 0.000000 -0.000005 -0.000022 -0.012108 187 NI 9 ZZ 0.000027 0.000000 -0.000005 -0.000021 -0.011988 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 190 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 0.000395 191 NI 9 XX -0.000139 0.000000 0.000026 0.000099 -0.009492 192 NI 9 YY -0.000139 0.000000 0.000026 0.000099 -0.009399 193 NI 9 ZZ -0.000138 0.000000 0.000025 0.000099 -0.009454 194 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 196 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 -0.000153 11 12 13 14 15 -2.5035 -2.4763 -2.4724 -1.0462 -0.9234 A' A' A'' A' A' 1 O 1 S 0.000000 0.000000 0.000000 -0.092383 -0.065581 2 O 1 S -0.000003 0.000002 0.000000 -0.154190 -0.109580 3 O 1 S 0.000094 -0.000075 0.000000 0.031026 0.010732 4 O 1 S -0.000205 0.000162 0.000000 0.447971 0.351809 5 O 1 S 0.000069 -0.000056 0.000000 0.200208 0.141328 6 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 Y 0.000000 0.000000 0.000000 0.044388 0.023011 8 O 1 Z 0.000000 0.000000 0.000000 -0.109730 -0.056748 9 O 1 X 0.000000 0.000000 0.000001 0.000000 0.000000 10 O 1 Y 0.000000 0.000001 0.000000 0.020390 0.009404 11 O 1 Z 0.000004 -0.000004 0.000000 -0.050039 -0.023589 12 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 1 Y 0.000006 -0.000006 0.000000 0.003096 -0.001625 14 O 1 Z -0.000020 0.000018 0.000000 -0.008066 0.005090 15 O 1 XX 0.000047 -0.000037 0.000000 -0.022184 -0.020903 16 O 1 YY 0.000047 -0.000037 0.000000 -0.018976 -0.018229 17 O 1 ZZ 0.000046 -0.000036 0.000000 -0.005638 -0.011676 18 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 YZ 0.000000 0.000000 0.000000 -0.007410 -0.003660 21 O XXX 0.000000 0.000000 0.000000 0.000000 0.000000 22 O YYY 0.000000 0.000000 0.000000 -0.000310 0.000498 23 O ZZZ -0.000001 0.000001 0.000000 -0.005082 -0.003851 24 O XXY 0.000000 0.000000 0.000000 -0.000267 -0.000011 25 O XXZ -0.000001 0.000001 0.000000 0.000643 0.000083 26 O YYX 0.000000 0.000000 0.000000 0.000000 0.000000 27 O YYZ -0.000001 0.000000 0.000000 -0.000704 -0.000978 28 O ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 29 O ZZY -0.000001 0.000000 0.000000 0.003375 0.001906 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000000 0.000000 0.000000 -0.082847 0.018996 32 C 2 S 0.000000 0.000000 0.000000 -0.126181 0.029140 33 C 2 S 0.000022 -0.000017 0.000000 0.068223 -0.009361 34 C 2 S -0.000051 0.000040 0.000000 0.269339 -0.079183 35 C 2 S -0.000006 0.000009 0.000000 0.044802 0.005157 36 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 2 Y -0.000001 0.000001 0.000000 -0.038187 -0.073845 38 C 2 Z 0.000002 -0.000002 0.000000 0.092756 0.182764 39 C 2 X 0.000000 0.000000 -0.000001 0.000000 0.000000 40 C 2 Y 0.000012 -0.000009 0.000000 -0.010844 -0.030987 41 C 2 Z -0.000027 0.000023 0.000000 0.029154 0.076625 42 C 2 X 0.000000 0.000000 -0.000005 0.000000 0.000000 43 C 2 Y 0.000008 -0.000006 0.000000 -0.004356 -0.001961 44 C 2 Z -0.000019 0.000013 0.000000 0.011548 0.005225 45 C 2 XX 0.000010 -0.000008 0.000000 0.007642 -0.017811 46 C 2 YY 0.000011 -0.000008 0.000000 -0.003238 0.005105 47 C 2 ZZ 0.000012 -0.000009 0.000000 0.029259 0.013360 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 2 YZ -0.000001 0.000001 0.000000 -0.018120 -0.004612 51 C XXX 0.000000 0.000000 0.000000 0.000000 0.000000 52 C YYY -0.000002 0.000002 0.000000 0.001663 0.003710 53 C ZZZ 0.000004 -0.000004 0.000000 0.003660 -0.001192 54 C XXY -0.000001 0.000001 0.000000 0.003024 0.000351 55 C XXZ 0.000002 -0.000002 0.000000 -0.008040 -0.000462 56 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 57 C YYZ 0.000002 -0.000002 0.000000 -0.000530 -0.002661 58 C ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 59 C ZZY -0.000001 0.000001 0.000000 -0.004252 -0.003358 60 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 3 S 0.000000 0.000000 0.000000 -0.035626 0.070106 62 N 3 S 0.000000 0.000000 0.000000 -0.057528 0.113683 63 N 3 S -0.000012 0.000007 -0.000004 0.016668 -0.032853 64 N 3 S 0.000027 -0.000017 0.000008 0.148496 -0.303478 65 N 3 S -0.000018 0.000013 -0.000004 0.077902 -0.155123 66 N 3 X 0.000001 0.000000 0.000000 0.026501 -0.028803 67 N 3 Y 0.000000 0.000000 0.000000 -0.004076 -0.014572 68 N 3 Z 0.000000 0.000000 0.000000 0.023509 0.001197 69 N 3 X -0.000006 0.000005 0.000000 0.016715 -0.012319 70 N 3 Y -0.000001 0.000001 0.000000 -0.001134 -0.009821 71 N 3 Z 0.000002 -0.000001 0.000001 0.011854 0.002498 72 N 3 X -0.000005 0.000004 -0.000001 0.007826 -0.003525 73 N 3 Y -0.000003 0.000002 0.000001 0.000833 -0.002895 74 N 3 Z 0.000005 -0.000004 -0.000003 -0.000322 0.001420 75 N 3 XX -0.000006 0.000003 -0.000002 0.000769 -0.005292 76 N 3 YY -0.000006 0.000004 -0.000002 -0.005082 0.008570 77 N 3 ZZ -0.000006 0.000004 -0.000002 0.000410 0.002132 78 N 3 XY 0.000000 0.000000 0.000000 -0.000964 0.000428 79 N 3 XZ 0.000000 0.000000 0.000000 0.002198 -0.000040 80 N 3 YZ 0.000000 0.000000 0.000000 -0.003290 0.005181 81 N XXX 0.000001 -0.000001 0.000000 -0.001161 -0.003066 82 N YYY 0.000000 0.000000 0.000000 0.000402 0.000150 83 N ZZZ 0.000000 0.000000 0.000000 -0.000053 0.001274 84 N XXY 0.000000 0.000000 0.000000 -0.000303 0.000548 85 N XXZ 0.000000 0.000000 0.000000 0.001234 -0.003149 86 N YYX 0.000001 0.000000 0.000000 -0.000659 0.000152 87 N YYZ 0.000000 0.000000 0.000000 -0.000703 0.000887 88 N ZZX 0.000000 0.000000 0.000000 0.000331 0.000722 89 N ZZY 0.000000 0.000000 0.000000 -0.000010 -0.001968 90 N XYZ 0.000000 0.000000 0.000000 -0.000753 -0.000043 91 N 4 S 0.000000 0.000000 0.000000 -0.035626 0.070106 92 N 4 S 0.000000 0.000000 0.000000 -0.057528 0.113683 93 N 4 S -0.000012 0.000007 0.000004 0.016668 -0.032853 94 N 4 S 0.000027 -0.000017 -0.000008 0.148496 -0.303478 95 N 4 S -0.000018 0.000013 0.000004 0.077902 -0.155123 96 N 4 X -0.000001 0.000000 0.000000 -0.026501 0.028803 97 N 4 Y 0.000000 0.000000 0.000000 -0.004076 -0.014572 98 N 4 Z 0.000000 0.000000 0.000000 0.023509 0.001197 99 N 4 X 0.000006 -0.000005 0.000000 -0.016715 0.012319 100 N 4 Y -0.000001 0.000001 0.000000 -0.001134 -0.009821 101 N 4 Z 0.000002 -0.000001 -0.000001 0.011854 0.002498 102 N 4 X 0.000005 -0.000004 -0.000001 -0.007826 0.003525 103 N 4 Y -0.000003 0.000002 -0.000001 0.000833 -0.002895 104 N 4 Z 0.000005 -0.000004 0.000003 -0.000322 0.001420 105 N 4 XX -0.000006 0.000003 0.000002 0.000769 -0.005292 106 N 4 YY -0.000006 0.000004 0.000002 -0.005082 0.008570 107 N 4 ZZ -0.000006 0.000004 0.000002 0.000410 0.002132 108 N 4 XY 0.000000 0.000000 0.000000 0.000964 -0.000428 109 N 4 XZ 0.000000 0.000000 0.000000 -0.002198 0.000040 110 N 4 YZ 0.000000 0.000000 0.000000 -0.003290 0.005181 111 N XXX -0.000001 0.000001 0.000000 0.001161 0.003066 112 N YYY 0.000000 0.000000 0.000000 0.000402 0.000150 113 N ZZZ 0.000000 0.000000 0.000000 -0.000053 0.001274 114 N XXY 0.000000 0.000000 0.000000 -0.000303 0.000548 115 N XXZ 0.000000 0.000000 0.000000 0.001234 -0.003149 116 N YYX -0.000001 0.000000 0.000000 0.000659 -0.000152 117 N YYZ 0.000000 0.000000 0.000000 -0.000703 0.000887 118 N ZZX 0.000000 0.000000 0.000000 -0.000331 -0.000722 119 N ZZY 0.000000 0.000000 0.000000 -0.000010 -0.001968 120 N XYZ 0.000000 0.000000 0.000000 0.000753 0.000043 121 H 5 S 0.000000 0.000000 0.000000 0.020124 -0.042202 122 H 5 S -0.000003 0.000003 0.000001 0.016564 -0.035569 123 H 5 S 0.000001 -0.000001 -0.000001 0.002190 -0.001669 124 H 5 X 0.000000 0.000000 0.000000 0.003474 -0.005075 125 H 5 Y 0.000000 0.000000 0.000000 -0.000110 -0.000696 126 H 5 Z 0.000000 0.000000 0.000000 -0.000810 0.003394 127 H 6 S 0.000000 0.000000 0.000000 0.020124 -0.042202 128 H 6 S -0.000003 0.000003 -0.000001 0.016564 -0.035569 129 H 6 S 0.000001 -0.000001 0.000001 0.002190 -0.001669 130 H 6 X 0.000000 0.000000 0.000000 -0.003474 0.005075 131 H 6 Y 0.000000 0.000000 0.000000 -0.000110 -0.000696 132 H 6 Z 0.000000 0.000000 0.000000 -0.000810 0.003394 133 H 7 S 0.000000 0.000000 0.000000 0.017325 -0.053523 134 H 7 S 0.000006 -0.000004 0.000000 0.011655 -0.043713 135 H 7 S -0.000001 0.000001 -0.000002 0.000789 -0.004143 136 H 7 X 0.000000 0.000000 0.000000 0.000434 -0.001776 137 H 7 Y 0.000000 0.000000 0.000000 -0.001266 0.003300 138 H 7 Z 0.000000 0.000000 0.000000 0.002213 -0.005974 139 H 8 S 0.000000 0.000000 0.000000 0.017325 -0.053523 140 H 8 S 0.000006 -0.000004 0.000000 0.011655 -0.043713 141 H 8 S -0.000001 0.000001 0.000002 0.000789 -0.004143 142 H 8 X 0.000000 0.000000 0.000000 -0.000434 0.001776 143 H 8 Y 0.000000 0.000000 0.000000 -0.001266 0.003300 144 H 8 Z 0.000000 0.000000 0.000000 0.002213 -0.005974 145 NI 9 S 0.000000 -0.000001 0.000000 0.000000 0.000000 146 NI 9 S -0.000001 -0.000002 0.000000 0.000000 0.000000 147 NI 9 S -0.000002 -0.000004 0.000000 0.000000 0.000000 148 NI 9 S -0.000001 -0.000003 0.000000 0.000000 0.000000 149 NI 9 S 0.000004 0.000018 0.000000 0.000002 0.000003 150 NI 9 S 0.000017 0.000019 0.000000 0.000000 0.000000 151 NI 9 S -0.000048 -0.000019 0.000000 -0.000009 -0.000013 152 NI 9 S 0.000057 -0.000079 0.000000 0.000927 0.000574 153 NI 9 S 0.000056 0.000015 0.000000 -0.004366 -0.002758 154 NI 9 S -0.000094 0.000042 0.000000 0.005046 0.003142 155 NI 9 X 0.000000 0.000000 -0.150687 0.000000 0.000000 156 NI 9 Y -0.117109 -0.095184 0.000000 0.000000 0.000000 157 NI 9 Z 0.095428 -0.116815 0.000000 0.000000 0.000000 158 NI 9 X 0.000000 0.000000 -0.196618 0.000000 0.000000 159 NI 9 Y -0.152689 -0.124197 0.000000 0.000000 0.000000 160 NI 9 Z 0.124421 -0.152421 0.000000 -0.000001 0.000000 161 NI 9 X 0.000000 0.000000 -0.064326 0.000000 0.000000 162 NI 9 Y -0.050672 -0.040646 0.000000 -0.000001 0.000000 163 NI 9 Z 0.041293 -0.049885 0.000000 0.000002 0.000001 164 NI 9 X 0.000000 0.000000 0.362371 0.000000 0.000000 165 NI 9 Y 0.282823 0.228852 0.000000 0.000001 0.000001 166 NI 9 Z -0.230469 0.280865 0.000000 -0.000006 -0.000004 167 NI 9 X 0.000000 0.000000 0.543839 0.000000 0.000000 168 NI 9 Y 0.423074 0.343666 0.000000 -0.000003 -0.000002 169 NI 9 Z -0.344750 0.421764 0.000000 0.000015 0.000009 170 NI 9 X 0.000000 0.000000 0.237347 0.000000 0.000000 171 NI 9 Y 0.180290 0.149912 0.000000 0.000008 0.000005 172 NI 9 Z -0.146894 0.183955 0.000000 -0.000035 -0.000021 173 NI 9 X 0.000000 0.000000 0.012157 0.000000 0.000000 174 NI 9 Y 0.009871 0.007542 0.000000 -0.000014 -0.000009 175 NI 9 Z -0.008035 0.009248 0.000000 0.000064 0.000041 176 NI 9 X 0.000000 0.000000 0.001657 0.000000 0.000000 177 NI 9 Y 0.001564 0.001033 0.000000 0.000014 0.000010 178 NI 9 Z -0.001274 0.001269 0.000000 -0.000062 -0.000042 179 NI 9 XX -0.000012 0.000006 0.000000 0.000007 0.000016 180 NI 9 YY 0.000002 -0.000007 0.000000 0.000007 0.000016 181 NI 9 ZZ -0.000022 0.000018 0.000000 0.000007 0.000016 182 NI 9 XY 0.000000 0.000000 0.000001 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000016 0.000000 0.000000 184 NI 9 YZ 0.000001 0.000026 0.000000 0.000000 0.000000 185 NI 9 XX -0.000009 -0.000005 0.000000 0.000350 0.000231 186 NI 9 YY 0.000021 0.000014 0.000000 0.000350 0.000231 187 NI 9 ZZ 0.000004 -0.000023 0.000000 0.000349 0.000229 188 NI 9 XY 0.000000 0.000000 0.000021 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 -0.000014 0.000000 0.000000 190 NI 9 YZ -0.000026 0.000011 0.000000 0.000000 0.000001 191 NI 9 XX 0.000026 -0.000011 0.000000 -0.001270 -0.000788 192 NI 9 YY 0.000025 -0.000013 0.000000 -0.001269 -0.000788 193 NI 9 ZZ -0.000004 0.000007 0.000000 -0.001265 -0.000781 194 NI 9 XY 0.000000 0.000000 -0.000002 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000012 0.000000 0.000000 196 NI 9 YZ 0.000019 0.000005 0.000000 -0.000001 -0.000002 16 17 18 19 20 -0.8859 -0.6242 -0.5613 -0.5489 -0.4808 A'' A' A'' A' A'' 1 O 1 S 0.000000 0.029111 0.000000 0.030380 0.000000 2 O 1 S 0.000000 0.049196 0.000000 0.051771 0.000000 3 O 1 S 0.000000 -0.006405 0.000000 -0.008024 0.000000 4 O 1 S 0.000000 -0.161462 0.000000 -0.164927 0.000000 5 O 1 S 0.000000 -0.092957 0.000000 -0.149426 0.000000 6 O 1 X -0.024574 0.000000 0.102122 0.000000 -0.055700 7 O 1 Y 0.000000 0.009458 0.000000 0.022538 0.000000 8 O 1 Z 0.000000 -0.034776 0.000000 -0.063172 0.000000 9 O 1 X -0.011659 0.000000 0.065231 0.000000 -0.035038 10 O 1 Y 0.000000 0.006254 0.000000 0.008132 0.000000 11 O 1 Z 0.000000 -0.022439 0.000000 -0.028355 0.000000 12 O 1 X -0.002731 0.000000 0.022509 0.000000 -0.012499 13 O 1 Y 0.000000 0.003985 0.000000 0.006282 0.000000 14 O 1 Z 0.000000 -0.017978 0.000000 -0.012155 0.000000 15 O 1 XX 0.000000 0.006412 0.000000 0.007027 0.000000 16 O 1 YY 0.000000 0.006133 0.000000 0.005533 0.000000 17 O 1 ZZ 0.000000 0.007877 0.000000 0.010748 0.000000 18 O 1 XY -0.001590 0.000000 0.004026 0.000000 -0.001883 19 O 1 XZ 0.003884 0.000000 -0.010139 0.000000 0.004848 20 O 1 YZ 0.000000 -0.000218 0.000000 -0.002590 0.000000 21 O XXX -0.000235 0.000000 -0.000426 0.000000 0.000629 22 O YYY 0.000000 -0.000841 0.000000 0.000755 0.000000 23 O ZZZ 0.000000 0.001848 0.000000 -0.002113 0.000000 24 O XXY 0.000000 -0.000285 0.000000 0.000389 0.000000 25 O XXZ 0.000000 0.000669 0.000000 -0.000571 0.000000 26 O YYX -0.000345 0.000000 0.000417 0.000000 -0.000237 27 O YYZ 0.000000 0.000934 0.000000 -0.000622 0.000000 28 O ZZX -0.001644 0.000000 0.002987 0.000000 -0.001346 29 O ZZY 0.000000 -0.000417 0.000000 0.000914 0.000000 30 O XYZ 0.000739 0.000000 -0.001374 0.000000 0.000600 31 C 2 S 0.000000 -0.071428 0.000000 -0.019171 0.000000 32 C 2 S 0.000000 -0.112137 0.000000 -0.030098 0.000000 33 C 2 S 0.000000 0.048718 0.000000 0.002376 0.000000 34 C 2 S 0.000000 0.304192 0.000000 0.113418 0.000000 35 C 2 S 0.000000 0.076909 0.000000 0.056376 0.000000 36 C 2 X -0.154721 0.000000 0.256244 0.000000 -0.206925 37 C 2 Y 0.000000 0.045374 0.000000 -0.018764 0.000000 38 C 2 Z 0.000000 -0.149692 0.000000 0.027688 0.000000 39 C 2 X -0.063366 0.000000 0.140326 0.000000 -0.084972 40 C 2 Y 0.000000 0.027982 0.000000 -0.019965 0.000000 41 C 2 Z 0.000000 -0.075491 0.000000 0.036567 0.000000 42 C 2 X -0.002349 0.000000 0.011182 0.000000 -0.018225 43 C 2 Y 0.000000 0.011829 0.000000 0.014236 0.000000 44 C 2 Z 0.000000 -0.019591 0.000000 -0.036558 0.000000 45 C 2 XX 0.000000 0.012496 0.000000 0.019324 0.000000 46 C 2 YY 0.000000 -0.003606 0.000000 -0.008955 0.000000 47 C 2 ZZ 0.000000 0.005718 0.000000 -0.020260 0.000000 48 C 2 XY -0.005979 0.000000 0.000193 0.000000 -0.007931 49 C 2 XZ 0.015265 0.000000 -0.003675 0.000000 0.022782 50 C 2 YZ 0.000000 -0.004467 0.000000 0.007293 0.000000 51 C XXX -0.001300 0.000000 0.000441 0.000000 0.004795 52 C YYY 0.000000 -0.003354 0.000000 0.002094 0.000000 53 C ZZZ 0.000000 0.005149 0.000000 -0.000491 0.000000 54 C XXY 0.000000 0.001585 0.000000 0.001497 0.000000 55 C XXZ 0.000000 -0.005401 0.000000 -0.003374 0.000000 56 C YYX 0.002255 0.000000 -0.005517 0.000000 0.000740 57 C YYZ 0.000000 0.003113 0.000000 -0.000794 0.000000 58 C ZZX -0.001068 0.000000 -0.002165 0.000000 -0.009145 59 C ZZY 0.000000 -0.000437 0.000000 -0.002050 0.000000 60 C XYZ 0.001890 0.000000 -0.001413 0.000000 0.005475 61 N 3 S -0.085348 0.023067 -0.005822 -0.004080 -0.007022 62 N 3 S -0.138423 0.038084 -0.009358 -0.006169 -0.011853 63 N 3 S 0.031398 -0.014392 -0.010912 -0.018272 0.006521 64 N 3 S 0.393442 -0.099325 0.056016 0.066602 0.028801 65 N 3 S 0.189400 -0.086805 0.039120 0.004152 0.030457 66 N 3 X -0.006158 0.223772 -0.079387 -0.107381 0.272950 67 N 3 Y 0.011322 -0.051820 0.111611 -0.098691 0.026581 68 N 3 Z 0.017754 0.065952 -0.227130 0.220110 -0.090628 69 N 3 X -0.006775 0.132739 -0.036406 -0.063670 0.168418 70 N 3 Y 0.009461 -0.030023 0.062976 -0.059222 0.016595 71 N 3 Z 0.004993 0.035184 -0.125685 0.134287 -0.053317 72 N 3 X -0.004799 0.050665 -0.029342 -0.052671 0.097547 73 N 3 Y 0.004162 -0.015994 0.031047 -0.028716 0.002069 74 N 3 Z -0.002790 0.019177 -0.059802 0.064288 -0.022180 75 N 3 XX -0.003581 0.005132 -0.013462 -0.004277 -0.007117 76 N 3 YY -0.013626 -0.001232 -0.003789 -0.013865 0.003980 77 N 3 ZZ -0.002826 -0.006341 -0.005720 -0.012621 0.005757 78 N 3 XY -0.001363 -0.000606 0.001348 -0.001059 -0.000851 79 N 3 XZ 0.000064 0.009730 -0.005543 -0.004411 0.013432 80 N 3 YZ -0.007414 0.004508 -0.005605 0.006121 -0.004744 81 N XXX -0.000365 0.004545 -0.002659 -0.003386 0.001054 82 N YYY -0.000027 0.000720 -0.001082 0.001735 -0.000171 83 N ZZZ 0.000039 0.000250 -0.004373 0.001360 -0.000862 84 N XXY -0.000847 -0.000832 0.001483 -0.000619 -0.000654 85 N XXZ 0.004220 -0.000444 -0.002770 0.001901 -0.000764 86 N YYX 0.000931 -0.002166 -0.000450 0.000878 -0.001546 87 N YYZ -0.000883 0.000515 -0.000913 -0.000453 -0.000040 88 N ZZX 0.000765 0.000015 -0.002114 -0.001684 0.002668 89 N ZZY 0.001426 -0.001237 0.004310 -0.003301 0.001024 90 N XYZ -0.000165 -0.001762 0.001370 0.001062 -0.002674 91 N 4 S 0.085348 0.023067 0.005822 -0.004080 0.007022 92 N 4 S 0.138423 0.038084 0.009358 -0.006169 0.011853 93 N 4 S -0.031398 -0.014392 0.010912 -0.018272 -0.006521 94 N 4 S -0.393442 -0.099325 -0.056016 0.066602 -0.028801 95 N 4 S -0.189400 -0.086805 -0.039120 0.004152 -0.030457 96 N 4 X -0.006158 -0.223772 -0.079387 0.107381 0.272950 97 N 4 Y -0.011322 -0.051820 -0.111611 -0.098691 -0.026581 98 N 4 Z -0.017754 0.065952 0.227130 0.220110 0.090628 99 N 4 X -0.006775 -0.132739 -0.036406 0.063670 0.168418 100 N 4 Y -0.009461 -0.030023 -0.062976 -0.059222 -0.016595 101 N 4 Z -0.004993 0.035184 0.125685 0.134287 0.053317 102 N 4 X -0.004799 -0.050665 -0.029342 0.052671 0.097547 103 N 4 Y -0.004162 -0.015994 -0.031047 -0.028716 -0.002069 104 N 4 Z 0.002790 0.019177 0.059802 0.064288 0.022180 105 N 4 XX 0.003581 0.005132 0.013462 -0.004277 0.007117 106 N 4 YY 0.013626 -0.001232 0.003789 -0.013865 -0.003980 107 N 4 ZZ 0.002826 -0.006341 0.005720 -0.012621 -0.005757 108 N 4 XY -0.001363 0.000606 0.001348 0.001059 -0.000851 109 N 4 XZ 0.000064 -0.009730 -0.005543 0.004411 0.013432 110 N 4 YZ 0.007414 0.004508 0.005605 0.006121 0.004744 111 N XXX -0.000365 -0.004545 -0.002659 0.003386 0.001054 112 N YYY 0.000027 0.000720 0.001082 0.001735 0.000171 113 N ZZZ -0.000039 0.000250 0.004373 0.001360 0.000862 114 N XXY 0.000847 -0.000832 -0.001483 -0.000619 0.000654 115 N XXZ -0.004220 -0.000444 0.002770 0.001901 0.000764 116 N YYX 0.000931 0.002166 -0.000450 -0.000878 -0.001546 117 N YYZ 0.000883 0.000515 0.000913 -0.000453 0.000040 118 N ZZX 0.000765 -0.000015 -0.002114 0.001684 0.002668 119 N ZZY -0.001426 -0.001237 -0.004310 -0.003301 -0.001024 120 N XYZ -0.000165 0.001762 0.001370 -0.001062 -0.002674 121 H 5 S 0.067061 -0.084572 -0.018862 0.097302 -0.130516 122 H 5 S 0.055850 -0.087412 -0.026143 0.104428 -0.163731 123 H 5 S 0.005259 -0.021956 -0.008482 0.016521 -0.047547 124 H 5 X 0.007773 -0.004565 -0.005920 0.008859 -0.007748 125 H 5 Y 0.000788 -0.002504 0.002871 -0.000849 -0.001699 126 H 5 Z -0.004007 0.007664 -0.005175 -0.001042 0.007995 127 H 6 S -0.067061 -0.084572 0.018862 0.097302 0.130516 128 H 6 S -0.055850 -0.087412 0.026143 0.104428 0.163731 129 H 6 S -0.005259 -0.021956 0.008482 0.016521 0.047547 130 H 6 X 0.007773 0.004565 -0.005920 -0.008859 -0.007748 131 H 6 Y -0.000788 -0.002504 -0.002871 -0.000849 0.001699 132 H 6 Z 0.004007 0.007664 0.005175 -0.001042 -0.007995 133 H 7 S 0.061384 -0.061224 0.116522 -0.106548 0.050167 134 H 7 S 0.050981 -0.066151 0.135749 -0.129859 0.068685 135 H 7 S 0.002454 -0.017475 0.031475 -0.042565 0.025169 136 H 7 X -0.000091 0.005590 -0.001701 -0.005151 0.006905 137 H 7 Y -0.003742 0.002991 -0.005636 0.005073 -0.002818 138 H 7 Z 0.006804 -0.005476 0.009224 -0.007999 0.003419 139 H 8 S -0.061384 -0.061224 -0.116522 -0.106548 -0.050167 140 H 8 S -0.050981 -0.066151 -0.135749 -0.129859 -0.068685 141 H 8 S -0.002454 -0.017475 -0.031475 -0.042565 -0.025169 142 H 8 X -0.000091 -0.005590 -0.001701 0.005151 0.006905 143 H 8 Y 0.003742 0.002991 0.005636 0.005073 0.002818 144 H 8 Z -0.006804 -0.005476 -0.009224 -0.007999 -0.003419 145 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 146 NI 9 S 0.000000 0.000000 0.000000 0.000001 0.000000 147 NI 9 S 0.000000 -0.000002 0.000000 -0.000002 0.000000 148 NI 9 S 0.000000 -0.000001 0.000000 -0.000002 0.000000 149 NI 9 S 0.000000 -0.000013 0.000000 -0.000022 0.000000 150 NI 9 S 0.000000 0.000000 0.000000 -0.000001 0.000000 151 NI 9 S 0.000000 0.000049 0.000000 0.000081 0.000000 152 NI 9 S 0.000000 -0.001091 0.000000 -0.002106 0.000000 153 NI 9 S 0.000000 0.005395 0.000000 0.010330 0.000000 154 NI 9 S 0.000000 -0.006013 0.000000 -0.011589 0.000000 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 156 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000000 157 NI 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 159 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000000 160 NI 9 Z 0.000000 0.000001 0.000000 0.000002 0.000000 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 162 NI 9 Y 0.000000 0.000001 0.000000 0.000001 0.000000 163 NI 9 Z 0.000000 -0.000003 0.000000 -0.000005 0.000000 164 NI 9 X 0.000000 0.000000 0.000001 0.000000 0.000000 165 NI 9 Y 0.000000 -0.000001 0.000000 -0.000002 0.000000 166 NI 9 Z 0.000000 0.000007 0.000000 0.000012 0.000000 167 NI 9 X 0.000000 0.000000 -0.000002 0.000000 0.000001 168 NI 9 Y 0.000000 0.000004 0.000000 0.000008 0.000000 169 NI 9 Z 0.000000 -0.000020 0.000000 -0.000035 0.000000 170 NI 9 X 0.000000 0.000000 0.000005 0.000000 -0.000001 171 NI 9 Y 0.000000 -0.000010 0.000000 -0.000017 0.000000 172 NI 9 Z 0.000000 0.000044 0.000000 0.000078 0.000000 173 NI 9 X 0.000001 0.000000 -0.000011 0.000000 0.000003 174 NI 9 Y 0.000000 0.000020 0.000000 0.000034 0.000000 175 NI 9 Z 0.000000 -0.000089 0.000000 -0.000159 0.000000 176 NI 9 X -0.000001 0.000000 0.000013 0.000000 -0.000003 177 NI 9 Y 0.000000 -0.000023 0.000000 -0.000040 0.000000 178 NI 9 Z 0.000000 0.000103 0.000000 0.000184 0.000000 179 NI 9 XX 0.000000 -0.000060 0.000000 -0.000098 0.000000 180 NI 9 YY 0.000000 -0.000060 0.000000 -0.000099 0.000000 181 NI 9 ZZ 0.000000 -0.000064 0.000000 -0.000105 0.000000 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 184 NI 9 YZ 0.000000 0.000002 0.000000 0.000003 0.000000 185 NI 9 XX 0.000000 -0.000477 0.000000 -0.000898 0.000000 186 NI 9 YY 0.000000 -0.000477 0.000000 -0.000898 0.000000 187 NI 9 ZZ 0.000000 -0.000473 0.000000 -0.000893 0.000000 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 190 NI 9 YZ 0.000000 -0.000001 0.000000 -0.000001 0.000000 191 NI 9 XX 0.000000 0.001500 0.000000 0.002892 0.000000 192 NI 9 YY 0.000000 0.001498 0.000000 0.002889 0.000000 193 NI 9 ZZ 0.000000 0.001475 0.000000 0.002857 0.000000 194 NI 9 XY 0.000000 0.000000 0.000001 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 -0.000002 0.000000 0.000001 196 NI 9 YZ 0.000000 0.000007 0.000000 0.000009 0.000000 21 22 23 24 25 -0.4320 -0.4146 -0.2837 -0.2733 -0.2671 A' A' A'' A' A'' 1 O 1 S 0.011664 -0.049738 0.000000 0.000137 0.000000 2 O 1 S 0.019774 -0.083194 0.000000 0.000200 0.000000 3 O 1 S 0.000714 -0.038188 0.000000 0.001366 0.000000 4 O 1 S -0.071667 0.379440 0.000000 -0.002668 0.000000 5 O 1 S -0.063171 0.273293 0.000000 -0.020797 0.000000 6 O 1 X 0.000000 0.000000 -0.152218 0.000000 0.460967 7 O 1 Y 0.238468 -0.103894 0.000000 0.360164 0.000000 8 O 1 Z 0.012323 0.389338 0.000000 0.136546 0.000000 9 O 1 X 0.000000 0.000000 -0.110689 0.000000 0.325921 10 O 1 Y 0.159816 -0.049994 0.000000 0.257293 0.000000 11 O 1 Z 0.016995 0.215464 0.000000 0.107795 0.000000 12 O 1 X 0.000000 0.000000 -0.076020 0.000000 0.248641 13 O 1 Y 0.081307 -0.040534 0.000000 0.197321 0.000000 14 O 1 Z 0.005994 0.146579 0.000000 0.069890 0.000000 15 O 1 XX 0.002923 -0.028376 0.000000 0.000687 0.000000 16 O 1 YY 0.013330 -0.030369 0.000000 0.009309 0.000000 17 O 1 ZZ -0.002265 -0.053875 0.000000 -0.007558 0.000000 18 O 1 XY 0.000000 0.000000 -0.003820 0.000000 0.004408 19 O 1 XZ 0.000000 0.000000 0.004121 0.000000 -0.012413 20 O 1 YZ -0.013647 0.008545 0.000000 -0.010124 0.000000 21 O XXX 0.000000 0.000000 0.001437 0.000000 -0.002495 22 O YYY -0.000270 -0.000073 0.000000 -0.000754 0.000000 23 O ZZZ 0.001292 0.005703 0.000000 -0.001027 0.000000 24 O XXY -0.001012 0.000411 0.000000 -0.001240 0.000000 25 O XXZ 0.000039 -0.001601 0.000000 -0.001023 0.000000 26 O YYX 0.000000 0.000000 -0.000086 0.000000 -0.000420 27 O YYZ -0.002138 0.000468 0.000000 -0.001498 0.000000 28 O ZZX 0.000000 0.000000 0.000461 0.000000 0.000349 29 O ZZY 0.001813 -0.003063 0.000000 0.000203 0.000000 30 O XYZ 0.000000 0.000000 0.000652 0.000000 -0.000117 31 C 2 S -0.011342 0.031011 0.000000 0.002375 0.000000 32 C 2 S -0.018122 0.049575 0.000000 0.003961 0.000000 33 C 2 S 0.012595 0.023914 0.000000 -0.015137 0.000000 34 C 2 S 0.040707 -0.266130 0.000000 0.021236 0.000000 35 C 2 S 0.024739 -0.022689 0.000000 0.015707 0.000000 36 C 2 X 0.000000 0.000000 -0.019689 0.000000 -0.014221 37 C 2 Y 0.277272 0.161213 0.000000 0.049297 0.000000 38 C 2 Z 0.157172 -0.235686 0.000000 0.031751 0.000000 39 C 2 X 0.000000 0.000000 -0.025296 0.000000 0.106096 40 C 2 Y 0.176916 0.088862 0.000000 0.048458 0.000000 41 C 2 Z 0.094154 -0.109860 0.000000 0.042188 0.000000 42 C 2 X 0.000000 0.000000 -0.014313 0.000000 0.058669 43 C 2 Y 0.057139 -0.017857 0.000000 0.046343 0.000000 44 C 2 Z -0.005486 0.080764 0.000000 0.041245 0.000000 45 C 2 XX 0.000213 0.040133 0.000000 -0.007728 0.000000 46 C 2 YY -0.001537 0.020022 0.000000 -0.037270 0.000000 47 C 2 ZZ 0.009932 0.000691 0.000000 0.026485 0.000000 48 C 2 XY 0.000000 0.000000 -0.024513 0.000000 -0.032301 49 C 2 XZ 0.000000 0.000000 -0.030570 0.000000 0.050955 50 C 2 YZ 0.002101 0.013995 0.000000 0.036647 0.000000 51 C XXX 0.000000 0.000000 0.004796 0.000000 -0.018757 52 C YYY -0.003942 -0.003495 0.000000 -0.001432 0.000000 53 C ZZZ 0.009268 -0.003669 0.000000 0.003377 0.000000 54 C XXY 0.004932 0.000040 0.000000 -0.006166 0.000000 55 C XXZ 0.000759 0.001749 0.000000 -0.002909 0.000000 56 C YYX 0.000000 0.000000 -0.002458 0.000000 -0.004617 57 C YYZ -0.010509 -0.001477 0.000000 -0.007707 0.000000 58 C ZZX 0.000000 0.000000 0.001273 0.000000 0.006898 59 C ZZY 0.003293 0.006468 0.000000 0.002490 0.000000 60 C XYZ 0.000000 0.000000 0.006371 0.000000 -0.003887 61 N 3 S 0.006749 -0.005184 0.013830 -0.005681 -0.015534 62 N 3 S 0.011381 -0.009302 0.022864 -0.009314 -0.027274 63 N 3 S -0.006001 0.025050 0.011601 -0.008246 0.037407 64 N 3 S -0.027792 -0.024208 -0.112839 0.054152 0.012362 65 N 3 S -0.028428 0.051227 -0.077400 0.022277 0.222303 66 N 3 X 0.004101 0.039060 -0.006544 -0.010934 0.083366 67 N 3 Y 0.178120 -0.004311 0.311649 -0.208985 0.070117 68 N 3 Z 0.069963 0.093558 0.114900 -0.100600 0.121120 69 N 3 X 0.003549 0.018873 -0.014288 -0.001835 0.086497 70 N 3 Y 0.126144 0.002613 0.234339 -0.155988 0.053361 71 N 3 Z 0.050963 0.059210 0.086155 -0.074766 0.102858 72 N 3 X -0.003788 0.038806 0.017781 -0.000217 0.053179 73 N 3 Y 0.077205 0.003734 0.214549 -0.162313 0.061977 74 N 3 Z 0.041123 0.022542 0.088988 -0.105547 0.068981 75 N 3 XX -0.003048 0.018673 0.007625 -0.005638 0.014794 76 N 3 YY -0.001949 0.008332 0.012109 -0.009100 0.013800 77 N 3 ZZ 0.002494 0.006099 0.012093 -0.003756 0.009612 78 N 3 XY 0.008364 0.002744 -0.000507 -0.001145 0.001624 79 N 3 XZ 0.003524 -0.001606 0.000915 0.000213 -0.002593 80 N 3 YZ 0.004757 0.004917 0.001047 0.000549 0.004278 81 N XXX -0.000749 0.003951 0.002150 -0.000583 -0.005727 82 N YYY -0.002400 -0.000272 -0.003755 0.002406 -0.000385 83 N ZZZ 0.001670 -0.000462 0.002489 -0.000989 -0.003448 84 N XXY 0.003148 0.000267 0.001554 -0.002387 0.000997 85 N XXZ 0.001418 0.000832 0.001641 -0.002166 -0.001330 86 N YYX -0.000968 0.000146 0.000045 -0.000714 -0.002549 87 N YYZ -0.003719 -0.000957 -0.005162 0.002696 -0.003389 88 N ZZX 0.000664 -0.001189 0.001342 0.000825 -0.004195 89 N ZZY 0.000444 -0.000186 -0.000168 0.000938 0.001254 90 N XYZ 0.000673 0.000722 -0.000728 0.001258 0.000142 91 N 4 S 0.006749 -0.005184 -0.013830 -0.005681 0.015534 92 N 4 S 0.011381 -0.009302 -0.022864 -0.009314 0.027274 93 N 4 S -0.006001 0.025050 -0.011601 -0.008246 -0.037407 94 N 4 S -0.027792 -0.024208 0.112839 0.054152 -0.012362 95 N 4 S -0.028428 0.051227 0.077400 0.022277 -0.222303 96 N 4 X -0.004101 -0.039060 -0.006544 0.010934 0.083366 97 N 4 Y 0.178120 -0.004311 -0.311649 -0.208985 -0.070117 98 N 4 Z 0.069963 0.093558 -0.114900 -0.100600 -0.121120 99 N 4 X -0.003549 -0.018873 -0.014288 0.001835 0.086497 100 N 4 Y 0.126144 0.002613 -0.234339 -0.155988 -0.053361 101 N 4 Z 0.050963 0.059210 -0.086155 -0.074766 -0.102858 102 N 4 X 0.003788 -0.038806 0.017781 0.000217 0.053179 103 N 4 Y 0.077205 0.003734 -0.214549 -0.162313 -0.061977 104 N 4 Z 0.041123 0.022542 -0.088988 -0.105547 -0.068981 105 N 4 XX -0.003048 0.018673 -0.007625 -0.005638 -0.014794 106 N 4 YY -0.001949 0.008332 -0.012109 -0.009100 -0.013800 107 N 4 ZZ 0.002494 0.006099 -0.012093 -0.003756 -0.009612 108 N 4 XY -0.008364 -0.002744 -0.000507 0.001145 0.001624 109 N 4 XZ -0.003524 0.001606 0.000915 -0.000213 -0.002593 110 N 4 YZ 0.004757 0.004917 -0.001047 0.000549 -0.004278 111 N XXX 0.000749 -0.003951 0.002150 0.000583 -0.005727 112 N YYY -0.002400 -0.000272 0.003755 0.002406 0.000385 113 N ZZZ 0.001670 -0.000462 -0.002489 -0.000989 0.003448 114 N XXY 0.003148 0.000267 -0.001554 -0.002387 -0.000997 115 N XXZ 0.001418 0.000832 -0.001641 -0.002166 0.001330 116 N YYX 0.000968 -0.000146 0.000045 0.000714 -0.002549 117 N YYZ -0.003719 -0.000957 0.005162 0.002696 0.003389 118 N ZZX -0.000664 0.001189 0.001342 -0.000825 -0.004195 119 N ZZY 0.000444 -0.000186 0.000168 0.000938 -0.001254 120 N XYZ -0.000673 -0.000722 -0.000728 -0.001258 0.000142 121 H 5 S -0.000149 0.018256 0.007612 -0.007101 0.002455 122 H 5 S -0.008047 0.027120 0.007161 0.007787 -0.012073 123 H 5 S -0.006777 0.029547 0.016600 0.008109 -0.017738 124 H 5 X 0.000017 0.002035 0.000937 0.000653 0.000953 125 H 5 Y 0.005915 0.000238 0.012451 -0.007199 0.003996 126 H 5 Z 0.002861 0.001466 0.005197 -0.003517 0.001943 127 H 6 S -0.000149 0.018256 -0.007612 -0.007101 -0.002455 128 H 6 S -0.008047 0.027120 -0.007161 0.007787 0.012073 129 H 6 S -0.006777 0.029547 -0.016600 0.008109 0.017738 130 H 6 X -0.000017 -0.002035 0.000937 -0.000653 0.000953 131 H 6 Y 0.005915 0.000238 -0.012451 -0.007199 -0.003996 132 H 6 Z 0.002861 0.001466 -0.005197 -0.003517 -0.001943 133 H 7 S 0.007789 -0.043213 0.021309 -0.006659 -0.029634 134 H 7 S 0.009758 -0.071304 0.027441 -0.012596 -0.071247 135 H 7 S 0.001831 -0.016969 0.018874 -0.015863 -0.036640 136 H 7 X 0.000608 0.001438 -0.000543 -0.000984 0.002755 137 H 7 Y 0.005585 0.003367 0.011176 -0.008945 0.005697 138 H 7 Z 0.003447 -0.002486 0.006814 -0.005606 -0.000048 139 H 8 S 0.007789 -0.043213 -0.021309 -0.006659 0.029634 140 H 8 S 0.009758 -0.071304 -0.027441 -0.012596 0.071247 141 H 8 S 0.001831 -0.016969 -0.018874 -0.015863 0.036640 142 H 8 X -0.000608 -0.001438 -0.000543 0.000984 0.002755 143 H 8 Y 0.005585 0.003367 -0.011176 -0.008945 -0.005697 144 H 8 Z 0.003447 -0.002486 -0.006814 -0.005606 0.000048 145 NI 9 S 0.000000 -0.000001 0.000000 -0.000001 0.000000 146 NI 9 S 0.000001 -0.000006 0.000000 -0.000003 0.000000 147 NI 9 S -0.000002 0.000020 0.000000 0.000004 0.000000 148 NI 9 S -0.000002 0.000015 0.000000 0.000003 0.000000 149 NI 9 S -0.000022 0.000205 0.000000 0.000066 0.000000 150 NI 9 S -0.000002 0.000018 0.000000 0.000014 0.000000 151 NI 9 S 0.000081 -0.000740 0.000000 -0.000230 0.000000 152 NI 9 S -0.001891 0.016200 0.000000 0.003887 0.000000 153 NI 9 S 0.009322 -0.080145 0.000000 -0.019528 0.000000 154 NI 9 S -0.010416 0.089351 0.000000 0.021589 0.000000 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000001 156 NI 9 Y 0.000000 0.000001 0.000000 0.000001 0.000000 157 NI 9 Z 0.000000 -0.000004 0.000000 -0.000002 0.000000 158 NI 9 X 0.000000 0.000000 -0.000001 0.000000 0.000004 159 NI 9 Y 0.000000 0.000004 0.000000 0.000004 0.000000 160 NI 9 Z 0.000002 -0.000017 0.000000 -0.000004 0.000000 161 NI 9 X 0.000000 0.000000 0.000001 0.000000 -0.000005 162 NI 9 Y 0.000000 -0.000007 0.000000 -0.000005 0.000000 163 NI 9 Z -0.000004 0.000031 0.000000 0.000005 0.000000 164 NI 9 X 0.000000 0.000000 -0.000003 0.000000 0.000011 165 NI 9 Y 0.000001 0.000017 0.000000 0.000011 0.000000 166 NI 9 Z 0.000010 -0.000076 0.000000 -0.000011 0.000000 167 NI 9 X 0.000000 0.000000 0.000013 0.000000 -0.000044 168 NI 9 Y -0.000003 -0.000059 0.000000 -0.000048 0.000000 169 NI 9 Z -0.000032 0.000254 0.000000 0.000050 0.000000 170 NI 9 X 0.000000 0.000000 -0.000028 0.000000 0.000089 171 NI 9 Y 0.000006 0.000127 0.000000 0.000097 0.000000 172 NI 9 Z 0.000070 -0.000551 0.000000 -0.000099 0.000000 173 NI 9 X 0.000000 0.000000 0.000059 0.000000 -0.000192 174 NI 9 Y -0.000012 -0.000264 0.000000 -0.000209 0.000000 175 NI 9 Z -0.000145 0.001156 0.000000 0.000216 0.000000 176 NI 9 X 0.000000 0.000000 -0.000080 0.000000 0.000262 177 NI 9 Y 0.000015 0.000328 0.000000 0.000287 0.000000 178 NI 9 Z 0.000177 -0.001430 0.000000 -0.000305 0.000000 179 NI 9 XX -0.000095 0.000867 0.000000 0.000242 0.000000 180 NI 9 YY -0.000098 0.000896 0.000000 0.000265 0.000000 181 NI 9 ZZ -0.000107 0.000968 0.000000 0.000296 0.000000 182 NI 9 XY 0.000000 0.000000 -0.000002 0.000000 0.000010 183 NI 9 XZ 0.000000 0.000000 0.000008 0.000000 -0.000030 184 NI 9 YZ 0.000003 -0.000052 0.000000 -0.000051 0.000000 185 NI 9 XX -0.000818 0.007073 0.000000 0.001759 0.000000 186 NI 9 YY -0.000820 0.007086 0.000000 0.001768 0.000000 187 NI 9 ZZ -0.000816 0.007059 0.000000 0.001776 0.000000 188 NI 9 XY 0.000000 0.000000 -0.000001 0.000000 0.000003 189 NI 9 XZ 0.000000 0.000000 0.000001 0.000000 -0.000007 190 NI 9 YZ 0.000002 -0.000009 0.000000 -0.000016 0.000000 191 NI 9 XX 0.002592 -0.022218 0.000000 -0.005324 0.000000 192 NI 9 YY 0.002594 -0.022196 0.000000 -0.005302 0.000000 193 NI 9 ZZ 0.002558 -0.021934 0.000000 -0.005257 0.000000 194 NI 9 XY 0.000000 0.000000 -0.000003 0.000000 0.000011 195 NI 9 XZ 0.000000 0.000000 0.000013 0.000000 -0.000045 196 NI 9 YZ 0.000000 -0.000083 0.000000 -0.000059 0.000000 26 27 28 29 30 -0.1870 -0.1826 -0.1650 -0.1640 -0.1527 A' A'' A' A'' A' 1 O 1 S -0.000014 0.000000 -0.000007 0.000000 0.000110 2 O 1 S -0.000146 0.000000 -0.000071 0.000000 0.000693 3 O 1 S 0.003442 0.000000 0.001657 0.000000 -0.013969 4 O 1 S -0.007404 0.000000 -0.003563 0.000000 0.029767 5 O 1 S 0.003606 0.000000 0.001764 0.000000 -0.015777 6 O 1 X 0.000000 -0.000029 0.000000 0.000020 0.000000 7 O 1 Y -0.000013 0.000000 -0.000013 0.000000 0.000066 8 O 1 Z 0.000090 0.000000 0.000039 0.000000 -0.000508 9 O 1 X 0.000000 -0.000064 0.000000 0.000053 0.000000 10 O 1 Y -0.000028 0.000000 -0.000044 0.000000 0.000154 11 O 1 Z 0.000298 0.000000 0.000143 0.000000 -0.001903 12 O 1 X 0.000000 0.000001 0.000000 -0.000011 0.000000 13 O 1 Y 0.000452 0.000000 0.000257 0.000000 -0.002135 14 O 1 Z -0.001348 0.000000 -0.000683 0.000000 0.006969 15 O 1 XX 0.001688 0.000000 0.000812 0.000000 -0.006821 16 O 1 YY 0.001684 0.000000 0.000810 0.000000 -0.006802 17 O 1 ZZ 0.001654 0.000000 0.000795 0.000000 -0.006637 18 O 1 XY 0.000000 -0.000001 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000001 0.000000 -0.000001 0.000000 20 O 1 YZ 0.000014 0.000000 0.000007 0.000000 -0.000069 21 O XXX 0.000000 0.000011 0.000000 -0.000009 0.000000 22 O YYY 0.000013 0.000000 0.000012 0.000000 -0.000055 23 O ZZZ -0.000046 0.000000 -0.000022 0.000000 0.000290 24 O XXY 0.000007 0.000000 0.000006 0.000000 -0.000027 25 O XXZ -0.000036 0.000000 -0.000018 0.000000 0.000202 26 O YYX 0.000000 0.000004 0.000000 -0.000004 0.000000 27 O YYZ -0.000029 0.000000 -0.000014 0.000000 0.000173 28 O ZZX 0.000000 0.000004 0.000000 -0.000004 0.000000 29 O ZZY -0.000010 0.000000 -0.000003 0.000000 0.000048 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000013 0.000000 0.000006 0.000000 -0.000077 32 C 2 S 0.000018 0.000000 0.000009 0.000000 -0.000111 33 C 2 S 0.001006 0.000000 0.000473 0.000000 -0.004523 34 C 2 S -0.002539 0.000000 -0.001195 0.000000 0.011529 35 C 2 S -0.000646 0.000000 -0.000397 0.000000 0.003972 36 C 2 X 0.000000 -0.000006 0.000000 0.000005 0.000000 37 C 2 Y 0.000002 0.000000 -0.000003 0.000000 -0.000094 38 C 2 Z 0.000029 0.000000 0.000014 0.000000 -0.000057 39 C 2 X 0.000000 0.000018 0.000000 -0.000010 0.000000 40 C 2 Y 0.000628 0.000000 0.000292 0.000000 -0.002971 41 C 2 Z -0.001413 0.000000 -0.000714 0.000000 0.006087 42 C 2 X 0.000000 0.000381 0.000000 -0.000291 0.000000 43 C 2 Y 0.000529 0.000000 0.000251 0.000000 -0.002125 44 C 2 Z -0.001220 0.000000 -0.000556 0.000000 0.005104 45 C 2 XX 0.000475 0.000000 0.000223 0.000000 -0.002142 46 C 2 YY 0.000493 0.000000 0.000232 0.000000 -0.002214 47 C 2 ZZ 0.000516 0.000000 0.000244 0.000000 -0.002347 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 -0.000001 0.000000 50 C 2 YZ -0.000012 0.000000 -0.000007 0.000000 0.000067 51 C XXX 0.000000 -0.000001 0.000000 0.000001 0.000000 52 C YYY -0.000078 0.000000 -0.000035 0.000000 0.000378 53 C ZZZ 0.000164 0.000000 0.000085 0.000000 -0.000714 54 C XXY -0.000034 0.000000 -0.000016 0.000000 0.000166 55 C XXZ 0.000083 0.000000 0.000042 0.000000 -0.000357 56 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 57 C YYZ 0.000076 0.000000 0.000038 0.000000 -0.000326 58 C ZZX 0.000000 0.000000 0.000000 -0.000001 0.000000 59 C ZZY -0.000036 0.000000 -0.000016 0.000000 0.000183 60 C XYZ 0.000000 -0.000001 0.000000 0.000001 0.000000 61 N 3 S -0.000004 0.000002 -0.000002 -0.000001 0.000025 62 N 3 S 0.000006 -0.000002 0.000003 0.000001 -0.000001 63 N 3 S -0.000384 0.000155 -0.000168 -0.000115 0.001233 64 N 3 S 0.000907 -0.000364 0.000397 0.000270 -0.003015 65 N 3 S -0.000814 0.000192 -0.000368 -0.000142 0.002853 66 N 3 X 0.000027 -0.000004 0.000014 0.000002 -0.000114 67 N 3 Y -0.000014 -0.000002 -0.000003 0.000002 0.000085 68 N 3 Z 0.000003 0.000000 0.000003 -0.000001 -0.000024 69 N 3 X -0.000214 -0.000023 -0.000110 0.000018 0.000805 70 N 3 Y -0.000064 0.000025 -0.000022 -0.000020 0.000312 71 N 3 Z 0.000082 -0.000045 0.000046 0.000036 -0.000250 72 N 3 X -0.000354 0.000046 -0.000155 -0.000036 0.001477 73 N 3 Y -0.000163 -0.000102 -0.000078 0.000081 0.000653 74 N 3 Z 0.000310 0.000211 0.000143 -0.000167 -0.001319 75 N 3 XX -0.000176 0.000079 -0.000076 -0.000059 0.000549 76 N 3 YY -0.000190 0.000076 -0.000083 -0.000056 0.000610 77 N 3 ZZ -0.000187 0.000077 -0.000081 -0.000057 0.000602 78 N 3 XY -0.000003 0.000000 -0.000002 0.000000 0.000013 79 N 3 XZ 0.000002 -0.000001 0.000001 0.000001 -0.000009 80 N 3 YZ 0.000008 0.000000 0.000004 0.000000 -0.000033 81 N XXX 0.000037 0.000003 0.000019 -0.000002 -0.000143 82 N YYY 0.000006 -0.000005 0.000002 0.000004 -0.000029 83 N ZZZ 0.000003 0.000010 0.000000 -0.000008 -0.000029 84 N XXY 0.000000 -0.000002 -0.000001 0.000002 -0.000002 85 N XXZ 0.000009 0.000005 0.000004 -0.000004 -0.000047 86 N YYX 0.000020 0.000002 0.000010 -0.000001 -0.000077 87 N YYZ 0.000002 0.000004 0.000000 -0.000003 -0.000017 88 N ZZX 0.000016 0.000001 0.000008 -0.000001 -0.000060 89 N ZZY -0.000006 -0.000003 -0.000004 0.000002 0.000019 90 N XYZ 0.000002 0.000000 0.000001 0.000000 -0.000008 91 N 4 S -0.000004 -0.000002 -0.000002 0.000001 0.000025 92 N 4 S 0.000006 0.000002 0.000003 -0.000001 -0.000001 93 N 4 S -0.000384 -0.000155 -0.000168 0.000115 0.001233 94 N 4 S 0.000907 0.000364 0.000397 -0.000270 -0.003015 95 N 4 S -0.000814 -0.000192 -0.000368 0.000142 0.002853 96 N 4 X -0.000027 -0.000004 -0.000014 0.000002 0.000114 97 N 4 Y -0.000014 0.000002 -0.000003 -0.000002 0.000085 98 N 4 Z 0.000003 0.000000 0.000003 0.000001 -0.000024 99 N 4 X 0.000214 -0.000023 0.000110 0.000018 -0.000805 100 N 4 Y -0.000064 -0.000025 -0.000022 0.000020 0.000312 101 N 4 Z 0.000082 0.000045 0.000046 -0.000036 -0.000250 102 N 4 X 0.000354 0.000046 0.000155 -0.000036 -0.001477 103 N 4 Y -0.000163 0.000102 -0.000078 -0.000081 0.000653 104 N 4 Z 0.000310 -0.000211 0.000143 0.000167 -0.001319 105 N 4 XX -0.000176 -0.000079 -0.000076 0.000059 0.000549 106 N 4 YY -0.000190 -0.000076 -0.000083 0.000056 0.000610 107 N 4 ZZ -0.000187 -0.000077 -0.000081 0.000057 0.000602 108 N 4 XY 0.000003 0.000000 0.000002 0.000000 -0.000013 109 N 4 XZ -0.000002 -0.000001 -0.000001 0.000001 0.000009 110 N 4 YZ 0.000008 0.000000 0.000004 0.000000 -0.000033 111 N XXX -0.000037 0.000003 -0.000019 -0.000002 0.000143 112 N YYY 0.000006 0.000005 0.000002 -0.000004 -0.000029 113 N ZZZ 0.000003 -0.000010 0.000000 0.000008 -0.000029 114 N XXY 0.000000 0.000002 -0.000001 -0.000002 -0.000002 115 N XXZ 0.000009 -0.000005 0.000004 0.000004 -0.000047 116 N YYX -0.000020 0.000002 -0.000010 -0.000001 0.000077 117 N YYZ 0.000002 -0.000004 0.000000 0.000003 -0.000017 118 N ZZX -0.000016 0.000001 -0.000008 -0.000001 0.000060 119 N ZZY -0.000006 0.000003 -0.000004 -0.000002 0.000019 120 N XYZ -0.000002 0.000000 -0.000001 0.000000 0.000008 121 H 5 S 0.000004 0.000004 0.000002 -0.000003 -0.000023 122 H 5 S -0.000155 -0.000050 -0.000076 0.000039 0.000585 123 H 5 S -0.000025 0.000069 -0.000002 -0.000053 0.000319 124 H 5 X -0.000015 -0.000003 -0.000008 0.000002 0.000057 125 H 5 Y 0.000002 0.000000 0.000001 0.000000 -0.000006 126 H 5 Z 0.000010 0.000000 0.000005 0.000000 -0.000036 127 H 6 S 0.000004 -0.000004 0.000002 0.000003 -0.000023 128 H 6 S -0.000155 0.000050 -0.000076 -0.000039 0.000585 129 H 6 S -0.000025 -0.000069 -0.000002 0.000053 0.000319 130 H 6 X 0.000015 -0.000003 0.000008 0.000002 -0.000057 131 H 6 Y 0.000002 0.000000 0.000001 0.000000 -0.000006 132 H 6 Z 0.000010 0.000000 0.000005 0.000000 -0.000036 133 H 7 S -0.000018 0.000000 -0.000008 0.000000 0.000085 134 H 7 S 0.000254 0.000022 0.000118 -0.000017 -0.000921 135 H 7 S -0.000114 0.000188 -0.000052 -0.000150 0.000464 136 H 7 X 0.000012 0.000000 0.000006 0.000000 -0.000048 137 H 7 Y -0.000014 -0.000001 -0.000006 0.000001 0.000051 138 H 7 Z 0.000019 0.000000 0.000009 0.000000 -0.000074 139 H 8 S -0.000018 0.000000 -0.000008 0.000000 0.000085 140 H 8 S 0.000254 -0.000022 0.000118 0.000017 -0.000921 141 H 8 S -0.000114 -0.000188 -0.000052 0.000150 0.000464 142 H 8 X -0.000012 0.000000 -0.000006 0.000000 0.000048 143 H 8 Y -0.000014 0.000001 -0.000006 -0.000001 0.000051 144 H 8 Z 0.000019 0.000000 0.000009 0.000000 -0.000074 145 NI 9 S -0.000031 0.000000 0.000038 0.000000 -0.003234 146 NI 9 S -0.000072 0.000000 0.000084 0.000000 -0.007590 147 NI 9 S -0.000062 0.000000 0.000121 0.000000 -0.006849 148 NI 9 S -0.000036 0.000000 0.000082 0.000000 -0.003984 149 NI 9 S 0.000840 0.000000 -0.000695 0.000000 0.086173 150 NI 9 S 0.000648 0.000000 -0.000781 0.000000 0.068448 151 NI 9 S -0.002516 0.000000 0.001813 0.000000 -0.258156 152 NI 9 S 0.013992 0.000000 -0.003789 0.000000 1.441624 153 NI 9 S -0.079756 0.000000 0.026645 0.000000 -8.225882 154 NI 9 S 0.087228 0.000000 -0.030746 0.000000 9.060867 155 NI 9 X 0.000000 -0.000012 0.000000 0.000046 0.000000 156 NI 9 Y 0.000025 0.000000 -0.000026 0.000000 -0.000025 157 NI 9 Z -0.000046 0.000000 -0.000043 0.000000 0.000163 158 NI 9 X 0.000000 -0.000018 0.000000 0.000064 0.000000 159 NI 9 Y 0.000033 0.000000 -0.000036 0.000000 -0.000037 160 NI 9 Z -0.000065 0.000000 -0.000060 0.000000 0.000237 161 NI 9 X 0.000000 0.000001 0.000000 0.000009 0.000000 162 NI 9 Y 0.000008 0.000000 -0.000006 0.000000 0.000003 163 NI 9 Z -0.000006 0.000000 -0.000008 0.000000 0.000000 164 NI 9 X 0.000000 0.000015 0.000000 -0.000107 0.000000 165 NI 9 Y -0.000066 0.000000 0.000062 0.000000 0.000033 166 NI 9 Z 0.000096 0.000000 0.000098 0.000000 -0.000292 167 NI 9 X 0.000000 0.000090 0.000000 -0.000258 0.000000 168 NI 9 Y -0.000122 0.000000 0.000146 0.000000 0.000200 169 NI 9 Z 0.000278 0.000000 0.000248 0.000000 -0.001179 170 NI 9 X 0.000000 -0.000026 0.000000 0.000039 0.000000 171 NI 9 Y 0.000004 0.000000 -0.000018 0.000000 -0.000191 172 NI 9 Z -0.000064 0.000000 -0.000057 0.000000 0.000935 173 NI 9 X 0.000000 0.000366 0.000000 -0.000217 0.000000 174 NI 9 Y 0.000090 0.000000 0.000102 0.000000 0.000771 175 NI 9 Z 0.000468 0.000000 0.000242 0.000000 -0.002761 176 NI 9 X 0.000000 -0.001271 0.000000 0.001933 0.000000 177 NI 9 Y 0.000527 0.000000 -0.001065 0.000000 -0.002130 178 NI 9 Z -0.002499 0.000000 -0.001855 0.000000 0.009616 179 NI 9 XX 0.000702 0.000000 0.609312 0.000000 -0.063329 180 NI 9 YY 0.594231 0.000000 -0.253573 0.000000 0.387021 181 NI 9 ZZ -0.589346 0.000000 -0.357527 0.000000 0.231926 182 NI 9 XY 0.000000 0.539020 0.000000 0.431091 0.000000 183 NI 9 XZ 0.000000 -0.438090 0.000000 0.530701 0.000000 184 NI 9 YZ 0.131675 0.000000 -0.304863 0.000000 -0.480166 185 NI 9 XX 0.007486 0.000000 0.324930 0.000000 0.694467 186 NI 9 YY 0.318791 0.000000 -0.138400 0.000000 0.933088 187 NI 9 ZZ -0.302046 0.000000 -0.194525 0.000000 0.850951 188 NI 9 XY 0.000000 0.283422 0.000000 0.232393 0.000000 189 NI 9 XZ 0.000000 -0.230321 0.000000 0.286051 0.000000 190 NI 9 YZ 0.069212 0.000000 -0.164844 0.000000 -0.255365 191 NI 9 XX -0.020105 0.000000 0.222186 0.000000 -2.111785 192 NI 9 YY 0.173229 0.000000 -0.082778 0.000000 -1.958248 193 NI 9 ZZ -0.211620 0.000000 -0.119276 0.000000 -2.012543 194 NI 9 XY 0.000000 0.177515 0.000000 0.153358 0.000000 195 NI 9 XZ 0.000000 -0.143972 0.000000 0.188388 0.000000 196 NI 9 YZ 0.042931 0.000000 -0.108513 0.000000 -0.163451 31 32 33 34 35 -0.0906 0.0068 0.0531 0.0533 0.0554 A' A' A' A'' A' 1 O 1 S 0.000165 0.009892 -0.000320 0.000000 -0.000460 2 O 1 S 0.000951 0.019783 -0.001529 0.000000 -0.003072 3 O 1 S -0.018416 -0.078684 0.026886 0.000000 0.062818 4 O 1 S 0.039143 0.100562 -0.056762 0.000000 -0.134372 5 O 1 S -0.021464 -0.097511 0.034345 0.000000 0.078291 6 O 1 X 0.000000 0.000000 0.000000 0.000173 0.000000 7 O 1 Y 0.000145 0.020692 0.001904 0.000000 -0.063907 8 O 1 Z -0.000601 0.036530 0.001798 0.000000 -0.020943 9 O 1 X 0.000000 0.000000 0.000000 -0.000530 0.000000 10 O 1 Y 0.000392 0.017740 0.000224 0.000000 -0.045101 11 O 1 Z -0.002598 0.027394 0.003488 0.000000 -0.009795 12 O 1 X 0.000000 0.000000 0.000000 0.000425 0.000000 13 O 1 Y -0.003112 0.022203 0.009117 0.000000 -0.084773 14 O 1 Z 0.009851 0.028996 -0.012339 0.000000 -0.065071 15 O 1 XX -0.008976 -0.033224 0.013035 0.000000 0.030579 16 O 1 YY -0.008948 -0.035748 0.012915 0.000000 0.032293 17 O 1 ZZ -0.008728 -0.035268 0.012829 0.000000 0.028080 18 O 1 XY 0.000000 0.000000 0.000000 -0.000012 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000037 0.000000 20 O 1 YZ -0.000097 0.001303 0.000195 0.000000 -0.001663 21 O XXX 0.000000 0.000000 0.000000 0.000160 0.000000 22 O YYY -0.000104 -0.000787 0.000330 0.000000 -0.000542 23 O ZZZ 0.000405 -0.000274 -0.000450 0.000000 -0.000590 24 O XXY -0.000051 -0.000264 0.000161 0.000000 -0.000345 25 O XXZ 0.000276 0.000402 -0.000293 0.000000 -0.000932 26 O YYX 0.000000 0.000000 0.000000 0.000067 0.000000 27 O YYZ 0.000237 0.000636 -0.000209 0.000000 -0.001507 28 O ZZX 0.000000 0.000000 0.000000 0.000055 0.000000 29 O ZZY 0.000051 0.000064 0.000016 0.000000 -0.000111 30 O XYZ 0.000000 0.000000 0.000000 0.000006 0.000000 31 C 2 S -0.000107 -0.008194 0.000165 0.000000 -0.000097 32 C 2 S -0.000154 -0.011182 0.000238 0.000000 -0.000264 33 C 2 S -0.006022 -0.284049 0.006772 0.000000 0.029378 34 C 2 S 0.015397 0.760622 -0.017600 0.000000 -0.074476 35 C 2 S 0.005914 -0.733841 -0.013779 0.000000 0.049214 36 C 2 X 0.000000 0.000000 0.000000 -0.000735 0.000000 37 C 2 Y -0.000137 -0.042433 -0.003907 0.000000 0.108888 38 C 2 Z -0.000089 -0.041950 -0.001510 0.000000 0.042765 39 C 2 X 0.000000 0.000000 0.000000 -0.000872 0.000000 40 C 2 Y -0.003964 -0.037465 -0.000576 0.000000 0.160453 41 C 2 Z 0.008275 -0.080144 -0.014282 0.000000 0.020055 42 C 2 X 0.000000 0.000000 0.000000 0.011796 0.000000 43 C 2 Y -0.002974 -0.048363 0.003188 0.000000 0.124071 44 C 2 Z 0.007012 0.170676 -0.016051 0.000000 -0.018419 45 C 2 XX -0.002844 -0.129434 0.003349 0.000000 0.013737 46 C 2 YY -0.002942 -0.133763 0.003106 0.000000 0.017993 47 C 2 ZZ -0.003133 -0.144628 0.003545 0.000000 0.010607 48 C 2 XY 0.000000 0.000000 0.000000 0.000010 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 0.000059 0.000000 50 C 2 YZ 0.000107 0.011468 0.000023 0.000000 -0.003486 51 C XXX 0.000000 0.000000 0.000000 0.000010 0.000000 52 C YYY 0.000491 0.001973 -0.000165 0.000000 -0.010082 53 C ZZZ -0.000975 0.004353 0.001500 0.000000 0.000310 54 C XXY 0.000216 -0.001289 -0.000108 0.000000 -0.003865 55 C XXZ -0.000480 0.003786 0.000667 0.000000 0.000686 56 C YYX 0.000000 0.000000 0.000000 0.000024 0.000000 57 C YYZ -0.000441 0.002619 0.000645 0.000000 0.000215 58 C ZZX 0.000000 0.000000 0.000000 0.000050 0.000000 59 C ZZY 0.000241 0.001569 -0.000100 0.000000 -0.004711 60 C XYZ 0.000000 0.000000 0.000000 -0.000025 0.000000 61 N 3 S 0.000043 0.035936 -0.000026 0.000188 0.000258 62 N 3 S 0.000021 0.072155 0.000045 0.000305 0.001586 63 N 3 S 0.001387 -0.379296 -0.002667 0.000511 -0.036500 64 N 3 S -0.003500 0.619070 0.006354 -0.002442 0.080940 65 N 3 S 0.003398 -0.844365 -0.006289 -0.001186 -0.065925 66 N 3 X -0.000138 0.037564 0.000055 0.000379 -0.003911 67 N 3 Y 0.000082 -0.048127 0.000827 -0.000365 -0.040215 68 N 3 Z -0.000029 0.087514 0.001699 0.000454 -0.013353 69 N 3 X 0.001017 -0.022567 -0.000783 -0.000331 -0.007210 70 N 3 Y 0.000359 -0.006781 0.000376 0.000395 -0.020301 71 N 3 Z -0.000332 0.004855 0.001004 -0.000890 -0.010943 72 N 3 X 0.002087 0.222525 -0.005076 0.001889 -0.033010 73 N 3 Y 0.000858 -0.201870 -0.000531 -0.003296 -0.097727 74 N 3 Z -0.001740 0.364247 0.008891 0.006237 -0.012142 75 N 3 XX 0.000605 -0.177636 -0.001256 0.000339 -0.017508 76 N 3 YY 0.000689 -0.174245 -0.001230 0.000284 -0.019778 77 N 3 ZZ 0.000681 -0.170334 -0.001358 0.000352 -0.015714 78 N 3 XY 0.000014 -0.000094 -0.000194 -0.000005 0.005020 79 N 3 XZ -0.000014 -0.006004 -0.000041 -0.000011 0.002090 80 N 3 YZ -0.000043 -0.004821 -0.000043 -0.000046 0.002563 81 N XXX -0.000180 0.007910 0.000132 0.000075 0.000350 82 N YYY -0.000032 -0.004716 0.000037 -0.000123 -0.002430 83 N ZZZ -0.000035 0.008617 0.000194 0.000227 -0.000089 84 N XXY 0.000000 -0.003582 -0.000016 -0.000063 -0.000884 85 N XXZ -0.000061 0.006190 0.000125 0.000125 0.000231 86 N YYX -0.000096 0.002903 0.000065 0.000045 0.000209 87 N YYZ -0.000021 0.003364 0.000071 0.000092 0.000455 88 N ZZX -0.000074 0.002385 0.000029 0.000028 0.000387 89 N ZZY 0.000027 -0.001648 -0.000054 -0.000054 -0.001253 90 N XYZ -0.000010 -0.000171 -0.000008 0.000006 0.000538 91 N 4 S 0.000043 0.035936 -0.000026 -0.000188 0.000258 92 N 4 S 0.000021 0.072155 0.000045 -0.000305 0.001586 93 N 4 S 0.001387 -0.379296 -0.002667 -0.000511 -0.036500 94 N 4 S -0.003500 0.619070 0.006354 0.002442 0.080940 95 N 4 S 0.003398 -0.844365 -0.006289 0.001186 -0.065925 96 N 4 X 0.000138 -0.037564 -0.000055 0.000379 0.003911 97 N 4 Y 0.000082 -0.048127 0.000827 0.000365 -0.040215 98 N 4 Z -0.000029 0.087514 0.001699 -0.000454 -0.013353 99 N 4 X -0.001017 0.022567 0.000783 -0.000331 0.007210 100 N 4 Y 0.000359 -0.006781 0.000376 -0.000395 -0.020301 101 N 4 Z -0.000332 0.004855 0.001004 0.000890 -0.010943 102 N 4 X -0.002087 -0.222525 0.005076 0.001889 0.033010 103 N 4 Y 0.000858 -0.201870 -0.000531 0.003296 -0.097727 104 N 4 Z -0.001740 0.364247 0.008891 -0.006237 -0.012142 105 N 4 XX 0.000605 -0.177636 -0.001256 -0.000339 -0.017508 106 N 4 YY 0.000689 -0.174245 -0.001230 -0.000284 -0.019778 107 N 4 ZZ 0.000681 -0.170334 -0.001358 -0.000352 -0.015714 108 N 4 XY -0.000014 0.000094 0.000194 -0.000005 -0.005020 109 N 4 XZ 0.000014 0.006004 0.000041 -0.000011 -0.002090 110 N 4 YZ -0.000043 -0.004821 -0.000043 0.000046 0.002563 111 N XXX 0.000180 -0.007910 -0.000132 0.000075 -0.000350 112 N YYY -0.000032 -0.004716 0.000037 0.000123 -0.002430 113 N ZZZ -0.000035 0.008617 0.000194 -0.000227 -0.000089 114 N XXY 0.000000 -0.003582 -0.000016 0.000063 -0.000884 115 N XXZ -0.000061 0.006190 0.000125 -0.000125 0.000231 116 N YYX 0.000096 -0.002903 -0.000065 0.000045 -0.000209 117 N YYZ -0.000021 0.003364 0.000071 -0.000092 0.000455 118 N ZZX 0.000074 -0.002385 -0.000029 0.000028 -0.000387 119 N ZZY 0.000027 -0.001648 -0.000054 0.000054 -0.001253 120 N XYZ 0.000010 0.000171 0.000008 0.000006 -0.000538 121 H 5 S -0.000030 0.026762 0.000150 0.000125 -0.001845 122 H 5 S 0.000753 0.053401 -0.000679 -0.000997 -0.008893 123 H 5 S 0.000685 0.333157 -0.007867 0.004556 -0.019067 124 H 5 X 0.000071 -0.007003 0.000016 -0.000107 -0.000601 125 H 5 Y -0.000008 -0.001866 0.000112 -0.000009 -0.002918 126 H 5 Z -0.000042 0.009145 0.000032 0.000056 -0.000691 127 H 6 S -0.000030 0.026762 0.000150 -0.000125 -0.001845 128 H 6 S 0.000753 0.053401 -0.000679 0.000997 -0.008893 129 H 6 S 0.000685 0.333157 -0.007867 -0.004556 -0.019067 130 H 6 X -0.000071 0.007003 -0.000016 -0.000107 0.000601 131 H 6 Y -0.000008 -0.001866 0.000112 0.000009 -0.002918 132 H 6 Z -0.000042 0.009145 0.000032 -0.000056 -0.000691 133 H 7 S 0.000119 0.020317 -0.000022 0.000167 -0.003886 134 H 7 S -0.001160 0.043855 0.002327 0.000526 -0.004647 135 H 7 S 0.000784 1.084370 0.006347 0.011643 0.049173 136 H 7 X -0.000064 0.005616 0.000093 -0.000019 0.000529 137 H 7 Y 0.000067 0.013680 0.000080 0.000064 -0.002641 138 H 7 Z -0.000101 -0.020444 0.000118 -0.000120 -0.002312 139 H 8 S 0.000119 0.020317 -0.000022 -0.000167 -0.003886 140 H 8 S -0.001160 0.043855 0.002327 -0.000526 -0.004647 141 H 8 S 0.000784 1.084370 0.006347 -0.011643 0.049173 142 H 8 X 0.000064 -0.005616 -0.000093 -0.000019 -0.000529 143 H 8 Y 0.000067 0.013680 0.000080 -0.000064 -0.002641 144 H 8 Z -0.000101 -0.020444 0.000118 0.000120 -0.002312 145 NI 9 S -0.003940 0.000014 0.000052 0.000000 0.000086 146 NI 9 S -0.009440 0.000023 0.000103 0.000000 0.000162 147 NI 9 S -0.007163 0.000083 0.000225 0.000000 0.000413 148 NI 9 S -0.003847 0.000057 0.000148 0.000000 0.000275 149 NI 9 S 0.114496 0.000076 -0.000452 0.000000 -0.000395 150 NI 9 S 0.083833 -0.000295 -0.001118 0.000000 -0.001840 151 NI 9 S -0.349801 -0.000482 0.000968 0.000000 0.000384 152 NI 9 S 2.201793 0.023123 0.016483 0.000000 0.041185 153 NI 9 S -12.270460 -0.110810 -0.068847 0.000000 -0.184587 154 NI 9 S 13.402766 0.121141 0.063852 0.000000 0.178676 155 NI 9 X 0.000000 0.000000 0.000000 0.025096 0.000000 156 NI 9 Y 0.000031 0.000032 0.021162 0.000000 -0.013298 157 NI 9 Z 0.000212 -0.000121 0.013610 0.000000 0.020638 158 NI 9 X 0.000000 0.000000 0.000000 0.035214 0.000000 159 NI 9 Y 0.000041 0.000049 0.029679 0.000000 -0.018633 160 NI 9 Z 0.000311 -0.000182 0.019089 0.000000 0.028920 161 NI 9 X 0.000000 0.000000 0.000000 0.003741 0.000000 162 NI 9 Y 0.000011 -0.000004 0.003220 0.000000 -0.002123 163 NI 9 Z -0.000006 0.000014 0.002035 0.000000 0.003241 164 NI 9 X 0.000000 0.000000 0.000000 -0.054925 0.000000 165 NI 9 Y -0.000080 -0.000047 -0.046516 0.000000 0.029572 166 NI 9 Z -0.000354 0.000178 -0.029779 0.000000 -0.045691 167 NI 9 X 0.000000 0.000000 0.000000 -0.155388 0.000000 168 NI 9 Y -0.000134 -0.000269 -0.130965 0.000000 0.082315 169 NI 9 Z -0.001597 0.000989 -0.084029 0.000000 -0.127444 170 NI 9 X 0.000000 0.000000 0.000000 0.066627 0.000000 171 NI 9 Y -0.000131 0.000265 0.056467 0.000000 -0.037106 172 NI 9 Z 0.001401 -0.000924 0.034799 0.000000 0.055281 173 NI 9 X 0.000000 0.000000 0.000000 -0.176406 0.000000 174 NI 9 Y 0.000149 -0.000616 -0.146536 0.000000 0.091657 175 NI 9 Z -0.003985 0.002223 -0.092955 0.000000 -0.140264 176 NI 9 X 0.000000 0.000000 0.000000 1.114047 0.000000 177 NI 9 Y 0.001095 0.001870 0.934823 0.000000 -0.582501 178 NI 9 Z 0.012618 -0.006985 0.602162 0.000000 0.905392 179 NI 9 XX 0.463431 0.001288 0.002306 0.000000 0.005379 180 NI 9 YY 0.114465 0.001430 0.002143 0.000000 0.005300 181 NI 9 ZZ 0.240465 0.001207 -0.000116 0.000000 0.001416 182 NI 9 XY 0.000000 0.000000 0.000000 -0.000244 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 -0.002228 0.000000 184 NI 9 YZ 0.360819 -0.000101 -0.002105 0.000000 0.001195 185 NI 9 XX 1.329856 0.009802 0.007412 0.000000 0.019422 186 NI 9 YY 1.146617 0.009869 0.007345 0.000000 0.019300 187 NI 9 ZZ 1.213487 0.009694 0.005446 0.000000 0.016257 188 NI 9 XY 0.000000 0.000000 0.000000 -0.000103 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 -0.001768 0.000000 190 NI 9 YZ 0.191237 -0.000033 -0.001569 0.000000 0.001009 191 NI 9 XX -2.959514 -0.030841 -0.018746 0.000000 -0.048471 192 NI 9 YY -3.089478 -0.030753 -0.018778 0.000000 -0.048430 193 NI 9 ZZ -3.043711 -0.030540 -0.015560 0.000000 -0.043273 194 NI 9 XY 0.000000 0.000000 0.000000 -0.000140 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.002749 0.000000 196 NI 9 YZ 0.136676 -0.000168 0.002000 0.000000 -0.001853 36 37 38 39 40 0.0558 0.0563 0.0670 0.0973 0.1790 A' A'' A' A'' A' 1 O 1 S 0.001849 0.000000 0.003552 0.000000 -0.017924 2 O 1 S 0.005350 0.000000 0.011242 0.000000 -0.045931 3 O 1 S -0.059492 0.000000 -0.148803 0.000000 0.395254 4 O 1 S 0.118803 0.000000 0.300020 0.000000 -0.751311 5 O 1 S -0.083788 0.000000 -0.205160 0.000000 0.730873 6 O 1 X 0.000000 0.088180 0.000000 -0.001852 0.000000 7 O 1 Y -0.253129 0.000000 0.017804 0.000000 0.033424 8 O 1 Z -0.097252 0.000000 -0.049997 0.000000 0.075954 9 O 1 X 0.000000 0.105008 0.000000 0.009868 0.000000 10 O 1 Y -0.178074 0.000000 0.012656 0.000000 0.004840 11 O 1 Z -0.073935 0.000000 -0.032423 0.000000 -0.008638 12 O 1 X 0.000000 -0.036054 0.000000 -0.023537 0.000000 13 O 1 Y -0.384799 0.000000 0.020508 0.000000 0.150900 14 O 1 Z -0.114403 0.000000 -0.039245 0.000000 0.117229 15 O 1 XX -0.028237 0.000000 -0.070578 0.000000 0.179423 16 O 1 YY -0.021051 0.000000 -0.071986 0.000000 0.185692 17 O 1 ZZ -0.035400 0.000000 -0.073817 0.000000 0.181414 18 O 1 XY 0.000000 -0.000105 0.000000 -0.001432 0.000000 19 O 1 XZ 0.000000 0.000269 0.000000 0.005714 0.000000 20 O 1 YZ -0.007641 0.000000 0.001514 0.000000 -0.000133 21 O XXX 0.000000 -0.007341 0.000000 -0.001769 0.000000 22 O YYY -0.003009 0.000000 -0.000775 0.000000 0.003938 23 O ZZZ 0.002771 0.000000 0.001103 0.000000 0.013331 24 O XXY -0.001810 0.000000 -0.000140 0.000000 0.001953 25 O XXZ -0.000235 0.000000 0.000381 0.000000 0.003293 26 O YYX 0.000000 -0.003055 0.000000 -0.001258 0.000000 27 O YYZ -0.003027 0.000000 0.000719 0.000000 0.003563 28 O ZZX 0.000000 -0.003337 0.000000 -0.002357 0.000000 29 O ZZY 0.000307 0.000000 -0.000361 0.000000 0.001237 30 O XYZ 0.000000 0.000073 0.000000 0.000528 0.000000 31 C 2 S -0.002121 0.000000 -0.006246 0.000000 -0.036836 32 C 2 S -0.003476 0.000000 -0.009909 0.000000 -0.063047 33 C 2 S 0.029784 0.000000 -0.063786 0.000000 0.196816 34 C 2 S -0.070461 0.000000 0.187161 0.000000 -0.279550 35 C 2 S 0.292553 0.000000 0.241816 0.000000 3.412537 36 C 2 X 0.000000 -0.089634 0.000000 -0.092156 0.000000 37 C 2 Y 0.433944 0.000000 0.003542 0.000000 0.074303 38 C 2 Z 0.169611 0.000000 -0.049359 0.000000 -0.092342 39 C 2 X 0.000000 -0.101527 0.000000 -0.070123 0.000000 40 C 2 Y 0.576630 0.000000 -0.021619 0.000000 0.470782 41 C 2 Z 0.210510 0.000000 -0.024243 0.000000 -0.417765 42 C 2 X 0.000000 0.873117 0.000000 0.466941 0.000000 43 C 2 Y 0.414900 0.000000 -0.101612 0.000000 -0.235610 44 C 2 Z 0.139768 0.000000 0.186148 0.000000 -1.918833 45 C 2 XX 0.011148 0.000000 -0.067340 0.000000 0.052597 46 C 2 YY 0.030094 0.000000 -0.025895 0.000000 0.088574 47 C 2 ZZ -0.000356 0.000000 -0.005741 0.000000 0.085419 48 C 2 XY 0.000000 -0.000250 0.000000 0.009263 0.000000 49 C 2 XZ 0.000000 0.010736 0.000000 -0.016015 0.000000 50 C 2 YZ -0.013272 0.000000 -0.009069 0.000000 0.002657 51 C XXX 0.000000 -0.002066 0.000000 -0.011720 0.000000 52 C YYY -0.032964 0.000000 0.003087 0.000000 -0.055511 53 C ZZZ -0.012445 0.000000 -0.005434 0.000000 0.031807 54 C XXY -0.012295 0.000000 0.001456 0.000000 -0.020248 55 C XXZ -0.003568 0.000000 0.000669 0.000000 0.005312 56 C YYX 0.000000 -0.000813 0.000000 0.000243 0.000000 57 C YYZ -0.005128 0.000000 -0.000343 0.000000 0.006557 58 C ZZX 0.000000 -0.001388 0.000000 0.007029 0.000000 59 C ZZY -0.015153 0.000000 0.003025 0.000000 -0.026682 60 C XYZ 0.000000 -0.001213 0.000000 -0.003442 0.000000 61 N 3 S 0.001520 0.031130 0.017572 0.007418 0.014309 62 N 3 S 0.005602 0.063808 0.034908 0.011676 0.047042 63 N 3 S -0.096863 -0.361399 -0.163798 0.038928 -0.720973 64 N 3 S 0.207406 0.610270 0.251387 -0.136349 1.543589 65 N 3 S -0.162635 -0.801007 -0.385815 0.017237 -1.421446 66 N 3 X -0.012431 0.117583 0.079806 -0.121709 -0.054440 67 N 3 Y -0.152455 -0.045599 0.063798 -0.058987 0.076892 68 N 3 Z -0.070085 0.035904 -0.142445 0.140840 0.010327 69 N 3 X -0.020772 -0.011890 0.002448 -0.031872 0.112213 70 N 3 Y -0.073852 -0.008416 0.005124 0.009995 0.073922 71 N 3 Z -0.047738 -0.004348 -0.010560 -0.019137 0.039708 72 N 3 X -0.046569 0.494288 0.349246 -0.607569 -1.457226 73 N 3 Y -0.342911 -0.183788 0.313849 -0.377723 0.305584 74 N 3 Z -0.161673 0.214889 -0.709451 0.874182 -0.342355 75 N 3 XX -0.046167 -0.166830 -0.060301 0.016881 -0.327212 76 N 3 YY -0.055149 -0.169385 -0.078768 0.021937 -0.349832 77 N 3 ZZ -0.038916 -0.161210 -0.082418 0.029377 -0.361160 78 N 3 XY 0.020261 0.000398 0.000852 -0.004763 -0.007532 79 N 3 XZ 0.007828 -0.002448 -0.007934 0.010480 0.014475 80 N 3 YZ 0.009755 -0.005955 0.003584 -0.007012 0.006283 81 N XXX 0.000675 0.014696 0.009609 -0.012525 -0.032369 82 N YYY -0.009624 -0.004949 0.007939 -0.009505 -0.003252 83 N ZZZ -0.003564 0.003347 -0.020409 0.022988 -0.009880 84 N XXY -0.003270 -0.002868 0.003877 -0.005206 -0.000129 85 N XXZ -0.000766 0.004180 -0.006975 0.011844 -0.000383 86 N YYX 0.000454 0.008046 0.004482 -0.005191 -0.017201 87 N YYZ 0.000364 0.001281 -0.008699 0.009330 -0.006221 88 N ZZX 0.001452 0.006808 0.005010 -0.006499 -0.015805 89 N ZZY -0.004085 -0.000352 0.004469 -0.004095 -0.001535 90 N XYZ 0.001999 0.000013 -0.000830 0.001524 0.000962 91 N 4 S 0.001520 -0.031130 0.017572 -0.007418 0.014309 92 N 4 S 0.005602 -0.063808 0.034908 -0.011676 0.047042 93 N 4 S -0.096863 0.361399 -0.163798 -0.038928 -0.720973 94 N 4 S 0.207406 -0.610270 0.251387 0.136349 1.543589 95 N 4 S -0.162635 0.801007 -0.385815 -0.017237 -1.421446 96 N 4 X 0.012431 0.117583 -0.079806 -0.121709 0.054440 97 N 4 Y -0.152455 0.045599 0.063798 0.058987 0.076892 98 N 4 Z -0.070085 -0.035904 -0.142445 -0.140840 0.010327 99 N 4 X 0.020772 -0.011890 -0.002448 -0.031872 -0.112213 100 N 4 Y -0.073852 0.008416 0.005124 -0.009995 0.073922 101 N 4 Z -0.047738 0.004348 -0.010560 0.019137 0.039708 102 N 4 X 0.046569 0.494288 -0.349246 -0.607569 1.457226 103 N 4 Y -0.342911 0.183788 0.313849 0.377723 0.305584 104 N 4 Z -0.161673 -0.214889 -0.709451 -0.874182 -0.342355 105 N 4 XX -0.046167 0.166830 -0.060301 -0.016881 -0.327212 106 N 4 YY -0.055149 0.169385 -0.078768 -0.021937 -0.349832 107 N 4 ZZ -0.038916 0.161210 -0.082418 -0.029377 -0.361160 108 N 4 XY -0.020261 0.000398 -0.000852 -0.004763 0.007532 109 N 4 XZ -0.007828 -0.002448 0.007934 0.010480 -0.014475 110 N 4 YZ 0.009755 0.005955 0.003584 0.007012 0.006283 111 N XXX -0.000675 0.014696 -0.009609 -0.012525 0.032369 112 N YYY -0.009624 0.004949 0.007939 0.009505 -0.003252 113 N ZZZ -0.003564 -0.003347 -0.020409 -0.022988 -0.009880 114 N XXY -0.003270 0.002868 0.003877 0.005206 -0.000129 115 N XXZ -0.000766 -0.004180 -0.006975 -0.011844 -0.000383 116 N YYX -0.000454 0.008046 -0.004482 -0.005191 0.017201 117 N YYZ 0.000364 -0.001281 -0.008699 -0.009330 -0.006221 118 N ZZX -0.001452 0.006808 -0.005010 -0.006499 0.015805 119 N ZZY -0.004085 0.000352 0.004469 0.004095 -0.001535 120 N XYZ -0.001999 0.000013 0.000830 0.001524 -0.000962 121 H 5 S -0.007746 0.015498 0.029860 -0.012894 0.008869 122 H 5 S -0.023319 -0.024129 0.069602 -0.108313 -0.098883 123 H 5 S 0.053328 1.171158 1.453443 -1.404844 -0.431952 124 H 5 X -0.002969 -0.018277 -0.022839 0.013367 -0.013358 125 H 5 Y -0.011754 -0.003021 0.000702 0.000611 0.006617 126 H 5 Z -0.002470 0.013701 0.009196 -0.008130 -0.012273 127 H 6 S -0.007746 -0.015498 0.029860 0.012894 0.008869 128 H 6 S -0.023319 0.024129 0.069602 0.108313 -0.098883 129 H 6 S 0.053328 -1.171158 1.453443 1.404844 -0.431952 130 H 6 X 0.002969 -0.018277 0.022839 0.013367 0.013358 131 H 6 Y -0.011754 0.003021 0.000702 -0.000611 0.006617 132 H 6 Z -0.002470 -0.013701 0.009196 0.008130 -0.012273 133 H 7 S -0.013746 0.030033 -0.006931 0.021201 -0.026341 134 H 7 S -0.044634 0.015718 -0.058791 0.067559 -0.140984 135 H 7 S 0.086555 1.088669 -1.009057 1.701147 -0.302559 136 H 7 X 0.001055 -0.001570 0.001972 -0.009554 -0.013125 137 H 7 Y -0.010582 0.009959 -0.005947 0.011117 0.003555 138 H 7 Z -0.009493 -0.017728 0.008501 -0.017492 -0.001797 139 H 8 S -0.013746 -0.030033 -0.006931 -0.021201 -0.026341 140 H 8 S -0.044634 -0.015718 -0.058791 -0.067559 -0.140984 141 H 8 S 0.086555 -1.088669 -1.009057 -1.701147 -0.302559 142 H 8 X -0.001055 -0.001570 -0.001972 -0.009554 0.013125 143 H 8 Y -0.010582 -0.009959 -0.005947 -0.011117 0.003555 144 H 8 Z -0.009493 0.017728 0.008501 0.017492 -0.001797 145 NI 9 S -0.000025 0.000000 0.000018 0.000000 -0.000233 146 NI 9 S -0.000046 0.000000 0.000027 0.000000 -0.000279 147 NI 9 S -0.000133 0.000000 0.000128 0.000000 -0.002065 148 NI 9 S -0.000089 0.000000 0.000088 0.000000 -0.001447 149 NI 9 S 0.000025 0.000000 0.000251 0.000000 -0.006684 150 NI 9 S 0.000542 0.000000 -0.000389 0.000000 0.005013 151 NI 9 S 0.000224 0.000000 -0.001149 0.000000 0.026565 152 NI 9 S -0.019925 0.000000 0.036893 0.000000 -0.597767 153 NI 9 S 0.092952 0.000000 -0.178527 0.000000 2.930241 154 NI 9 S -0.095751 0.000000 0.193497 0.000000 -3.135447 155 NI 9 X 0.000000 -0.000135 0.000000 -0.000066 0.000000 156 NI 9 Y 0.003534 0.000000 -0.000207 0.000000 0.000188 157 NI 9 Z -0.005065 0.000000 0.000610 0.000000 -0.000643 158 NI 9 X 0.000000 -0.000189 0.000000 -0.000087 0.000000 159 NI 9 Y 0.004949 0.000000 -0.000286 0.000000 0.000232 160 NI 9 Z -0.007094 0.000000 0.000842 0.000000 -0.000795 161 NI 9 X 0.000000 -0.000022 0.000000 -0.000024 0.000000 162 NI 9 Y 0.000573 0.000000 -0.000045 0.000000 0.000119 163 NI 9 Z -0.000806 0.000000 0.000132 0.000000 -0.000404 164 NI 9 X 0.000000 0.000300 0.000000 0.000184 0.000000 165 NI 9 Y -0.007884 0.000000 0.000493 0.000000 -0.000667 166 NI 9 Z 0.011243 0.000000 -0.001450 0.000000 0.002267 167 NI 9 X 0.000000 0.000824 0.000000 0.000299 0.000000 168 NI 9 Y -0.021799 0.000000 0.001203 0.000000 -0.000515 169 NI 9 Z 0.031210 0.000000 -0.003498 0.000000 0.001729 170 NI 9 X 0.000000 -0.000327 0.000000 0.000097 0.000000 171 NI 9 Y 0.009643 0.000000 -0.000395 0.000000 -0.001132 172 NI 9 Z -0.013410 0.000000 0.000943 0.000000 0.004091 173 NI 9 X 0.000000 0.000871 0.000000 -0.000181 0.000000 174 NI 9 Y -0.023914 0.000000 0.000958 0.000000 0.002831 175 NI 9 Z 0.034017 0.000000 -0.002540 0.000000 -0.009975 176 NI 9 X 0.000000 -0.005899 0.000000 -0.002137 0.000000 177 NI 9 Y 0.154348 0.000000 -0.008464 0.000000 0.003130 178 NI 9 Z -0.221687 0.000000 0.024868 0.000000 -0.010564 179 NI 9 XX -0.001953 0.000000 0.002482 0.000000 -0.048020 180 NI 9 YY -0.001950 0.000000 0.002560 0.000000 -0.048437 181 NI 9 ZZ -0.000959 0.000000 0.002260 0.000000 -0.046664 182 NI 9 XY 0.000000 -0.000004 0.000000 -0.000011 0.000000 183 NI 9 XZ 0.000000 0.000038 0.000000 0.000056 0.000000 184 NI 9 YZ -0.000328 0.000000 -0.000018 0.000000 -0.000014 185 NI 9 XX -0.009059 0.000000 0.016202 0.000000 -0.273680 186 NI 9 YY -0.009032 0.000000 0.016235 0.000000 -0.273811 187 NI 9 ZZ -0.008255 0.000000 0.015988 0.000000 -0.272212 188 NI 9 XY 0.000000 -0.000005 0.000000 -0.000011 0.000000 189 NI 9 XZ 0.000000 0.000033 0.000000 0.000052 0.000000 190 NI 9 YZ -0.000287 0.000000 0.000018 0.000000 -0.000221 191 NI 9 XX 0.024957 0.000000 -0.048765 0.000000 0.779952 192 NI 9 YY 0.024912 0.000000 -0.048705 0.000000 0.779228 193 NI 9 ZZ 0.023600 0.000000 -0.048283 0.000000 0.775530 194 NI 9 XY 0.000000 0.000012 0.000000 0.000027 0.000000 195 NI 9 XZ 0.000000 -0.000059 0.000000 -0.000109 0.000000 196 NI 9 YZ 0.000565 0.000000 -0.000192 0.000000 0.001867 **** BETA SET **** 1 2 3 4 5 -299.7180 -35.6429 -31.0881 -31.0622 -31.0603 A' A' A' A' A'' 1 O 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 1 S 0.000000 0.000001 -0.000001 0.000001 0.000000 3 O 1 S -0.000001 -0.000047 0.000035 -0.000027 0.000000 4 O 1 S 0.000003 0.000101 -0.000075 0.000059 0.000000 5 O 1 S -0.000001 -0.000028 0.000021 -0.000016 0.000000 6 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 1 Y 0.000000 0.000001 0.000000 0.000000 0.000000 11 O 1 Z 0.000000 -0.000004 0.000002 -0.000002 0.000000 12 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 1 Y 0.000000 -0.000003 0.000002 -0.000002 0.000000 14 O 1 Z 0.000000 0.000010 -0.000006 0.000005 0.000000 15 O 1 XX -0.000001 -0.000024 0.000018 -0.000014 0.000000 16 O 1 YY -0.000001 -0.000024 0.000018 -0.000014 0.000000 17 O 1 ZZ -0.000001 -0.000023 0.000017 -0.000013 0.000000 18 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 O XXX 0.000000 0.000000 0.000000 0.000000 0.000000 22 O YYY 0.000000 0.000000 0.000000 0.000000 0.000000 23 O ZZZ 0.000000 0.000001 0.000000 0.000000 0.000000 24 O XXY 0.000000 0.000000 0.000000 0.000000 0.000000 25 O XXZ 0.000000 0.000001 0.000000 0.000000 0.000000 26 O YYX 0.000000 0.000000 0.000000 0.000000 0.000000 27 O YYZ 0.000000 0.000000 0.000000 0.000000 0.000000 28 O ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 29 O ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 2 S 0.000000 -0.000006 0.000006 -0.000004 0.000000 34 C 2 S 0.000000 0.000015 -0.000014 0.000010 0.000000 35 C 2 S 0.000000 0.000010 -0.000004 0.000004 0.000000 36 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 2 Y 0.000000 0.000001 0.000000 0.000000 0.000000 38 C 2 Z 0.000000 -0.000001 0.000001 -0.000001 0.000000 39 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 2 Y 0.000000 -0.000005 0.000004 -0.000003 0.000000 41 C 2 Z 0.000000 0.000012 -0.000008 0.000007 0.000000 42 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.000001 43 C 2 Y 0.000000 -0.000001 0.000002 -0.000001 0.000000 44 C 2 Z 0.000000 0.000003 -0.000004 0.000003 0.000000 45 C 2 XX 0.000000 -0.000003 0.000003 -0.000002 0.000000 46 C 2 YY 0.000000 -0.000004 0.000003 -0.000002 0.000000 47 C 2 ZZ 0.000000 -0.000005 0.000004 -0.000003 0.000000 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 2 YZ 0.000000 0.000001 0.000000 0.000000 0.000000 51 C XXX 0.000000 0.000000 0.000000 0.000000 0.000000 52 C YYY 0.000000 0.000001 -0.000001 0.000001 0.000000 53 C ZZZ 0.000000 -0.000003 0.000002 -0.000001 0.000000 54 C XXY 0.000000 0.000001 0.000000 0.000000 0.000000 55 C XXZ 0.000000 -0.000001 0.000001 -0.000001 0.000000 56 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 57 C YYZ 0.000000 -0.000001 0.000001 -0.000001 0.000000 58 C ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 59 C ZZY 0.000000 0.000001 -0.000001 0.000000 0.000000 60 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 62 N 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 63 N 3 S 0.000000 0.000001 -0.000003 0.000002 -0.000001 64 N 3 S 0.000000 -0.000001 0.000006 -0.000004 0.000002 65 N 3 S 0.000000 0.000003 -0.000004 0.000003 -0.000001 66 N 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 67 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 68 N 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 69 N 3 X 0.000000 0.000003 -0.000002 0.000002 0.000000 70 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 71 N 3 Z 0.000000 -0.000001 0.000000 0.000000 0.000000 72 N 3 X 0.000000 0.000000 -0.000001 0.000001 0.000000 73 N 3 Y 0.000000 0.000001 -0.000001 0.000000 0.000000 74 N 3 Z 0.000000 -0.000001 0.000001 -0.000001 -0.000001 75 N 3 XX 0.000000 0.000000 -0.000001 0.000001 0.000000 76 N 3 YY 0.000000 0.000000 -0.000001 0.000001 0.000000 77 N 3 ZZ 0.000000 0.000000 -0.000001 0.000001 0.000000 78 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 79 N 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 81 N XXX 0.000000 -0.000001 0.000000 0.000000 0.000000 82 N YYY 0.000000 0.000000 0.000000 0.000000 0.000000 83 N ZZZ 0.000000 0.000000 0.000000 0.000000 0.000000 84 N XXY 0.000000 0.000000 0.000000 0.000000 0.000000 85 N XXZ 0.000000 0.000000 0.000000 0.000000 0.000000 86 N YYX 0.000000 0.000000 0.000000 0.000000 0.000000 87 N YYZ 0.000000 0.000000 0.000000 0.000000 0.000000 88 N ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 89 N ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 90 N XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 91 N 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 92 N 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 93 N 4 S 0.000000 0.000001 -0.000003 0.000002 0.000001 94 N 4 S 0.000000 -0.000001 0.000006 -0.000004 -0.000002 95 N 4 S 0.000000 0.000003 -0.000004 0.000003 0.000001 96 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 97 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000 98 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 99 N 4 X 0.000000 -0.000003 0.000002 -0.000002 0.000000 100 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000 101 N 4 Z 0.000000 -0.000001 0.000000 0.000000 0.000000 102 N 4 X 0.000000 0.000000 0.000001 -0.000001 0.000000 103 N 4 Y 0.000000 0.000001 -0.000001 0.000000 0.000000 104 N 4 Z 0.000000 -0.000001 0.000001 -0.000001 0.000001 105 N 4 XX 0.000000 0.000000 -0.000001 0.000001 0.000000 106 N 4 YY 0.000000 0.000000 -0.000001 0.000001 0.000000 107 N 4 ZZ 0.000000 0.000000 -0.000001 0.000001 0.000000 108 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000 109 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 110 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 111 N XXX 0.000000 0.000001 0.000000 0.000000 0.000000 112 N YYY 0.000000 0.000000 0.000000 0.000000 0.000000 113 N ZZZ 0.000000 0.000000 0.000000 0.000000 0.000000 114 N XXY 0.000000 0.000000 0.000000 0.000000 0.000000 115 N XXZ 0.000000 0.000000 0.000000 0.000000 0.000000 116 N YYX 0.000000 0.000000 0.000000 0.000000 0.000000 117 N YYZ 0.000000 0.000000 0.000000 0.000000 0.000000 118 N ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 119 N ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 120 N XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 121 H 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 122 H 5 S 0.000000 0.000001 -0.000001 0.000001 0.000000 123 H 5 S 0.000000 -0.000001 0.000000 0.000000 0.000000 124 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 125 H 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000 126 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 127 H 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 128 H 6 S 0.000000 0.000001 -0.000001 0.000001 0.000000 129 H 6 S 0.000000 -0.000001 0.000000 0.000000 0.000000 130 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 131 H 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000 132 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 133 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 134 H 7 S 0.000000 -0.000001 0.000001 -0.000001 0.000000 135 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 136 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000 137 H 7 Y 0.000000 0.000000 0.000000 0.000000 0.000000 138 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000 139 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 140 H 8 S 0.000000 -0.000001 0.000001 -0.000001 0.000000 141 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 142 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000 143 H 8 Y 0.000000 0.000000 0.000000 0.000000 0.000000 144 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000 145 NI 9 S 0.199248 -0.064201 -0.000002 0.000001 0.000000 146 NI 9 S 0.325594 -0.128947 -0.000003 0.000002 0.000000 147 NI 9 S 0.404093 -0.219486 -0.000006 0.000003 0.000000 148 NI 9 S 0.194056 -0.113039 -0.000003 0.000002 0.000000 149 NI 9 S 0.013089 0.530251 0.000015 -0.000009 0.000000 150 NI 9 S -0.002349 0.585425 0.000012 -0.000007 0.000000 151 NI 9 S 0.001426 0.078054 0.000003 -0.000001 0.000000 152 NI 9 S 0.000298 -0.004311 0.000002 -0.000001 0.000000 153 NI 9 S -0.000107 -0.005744 -0.000005 0.000004 0.000000 154 NI 9 S -0.000366 -0.013945 0.000006 -0.000005 0.000000 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.380067 156 NI 9 Y 0.000000 -0.000003 0.294056 0.240596 0.000000 157 NI 9 Z 0.000000 0.000009 -0.240471 0.294209 0.000000 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.431216 159 NI 9 Y 0.000000 -0.000004 0.333680 0.272977 0.000000 160 NI 9 Z 0.000000 0.000010 -0.272874 0.333806 0.000000 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.296389 162 NI 9 Y 0.000000 -0.000004 0.229744 0.187632 0.000000 163 NI 9 Z 0.000000 0.000010 -0.187879 0.229443 0.000000 164 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.051905 165 NI 9 Y 0.000000 0.000000 0.040193 0.032867 0.000000 166 NI 9 Z 0.000000 0.000001 -0.032869 0.040191 0.000000 167 NI 9 X 0.000000 0.000000 0.000000 0.000000 -0.003483 168 NI 9 Y 0.000000 0.000000 -0.002733 -0.002207 0.000000 169 NI 9 Z 0.000000 0.000000 0.002235 -0.002699 0.000000 170 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.001811 171 NI 9 Y 0.000000 0.000000 0.001411 0.001146 0.000000 172 NI 9 Z 0.000000 0.000000 -0.001154 0.001402 0.000000 173 NI 9 X 0.000000 0.000000 0.000000 0.000000 -0.000774 174 NI 9 Y 0.000000 0.000000 -0.000590 -0.000491 0.000000 175 NI 9 Z 0.000000 0.000000 0.000482 -0.000601 0.000000 176 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000249 177 NI 9 Y 0.000000 0.000000 0.000195 0.000157 0.000000 178 NI 9 Z 0.000000 0.000000 -0.000160 0.000192 0.000000 179 NI 9 XX -0.000491 -0.009556 0.000001 -0.000001 0.000000 180 NI 9 YY -0.000490 -0.009018 0.000000 -0.000001 0.000000 181 NI 9 ZZ -0.000490 -0.009180 -0.000002 0.000003 0.000000 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 -0.000001 183 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000002 184 NI 9 YZ -0.000001 -0.000461 0.000002 0.000000 0.000000 185 NI 9 XX 0.000115 0.006074 0.000000 0.000000 0.000000 186 NI 9 YY 0.000114 0.005851 0.000000 0.000000 0.000000 187 NI 9 ZZ 0.000114 0.005918 0.000001 -0.000001 0.000000 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 -0.000001 190 NI 9 YZ 0.000001 0.000191 -0.000001 0.000000 0.000000 191 NI 9 XX 0.000108 0.004065 -0.000001 0.000001 0.000000 192 NI 9 YY 0.000108 0.004139 -0.000002 0.000001 0.000000 193 NI 9 ZZ 0.000108 0.004117 -0.000002 0.000002 0.000000 194 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 196 NI 9 YZ 0.000000 -0.000064 0.000000 0.000000 0.000000 6 7 8 9 10 -19.0824 -14.3400 -14.3400 -10.3031 -3.8927 A' A'' A' A' A' 1 O 1 S 0.549031 0.000000 -0.000003 -0.000108 0.000000 2 O 1 S 0.473077 0.000000 0.000029 -0.000105 -0.000002 3 O 1 S 0.048393 0.000000 -0.001297 0.000306 0.000062 4 O 1 S 0.026913 0.000000 0.002581 -0.000233 -0.000134 5 O 1 S 0.001311 0.000000 -0.000359 -0.000665 0.000043 6 O 1 X 0.000000 0.000010 0.000000 0.000000 0.000000 7 O 1 Y 0.000534 0.000000 -0.000031 0.000175 0.000000 8 O 1 Z -0.001320 0.000000 0.000078 -0.000435 0.000000 9 O 1 X 0.000000 0.000009 0.000000 0.000000 0.000000 10 O 1 Y 0.000075 0.000000 0.000026 -0.000171 -0.000001 11 O 1 Z -0.000187 0.000000 -0.000111 0.000447 0.000006 12 O 1 X 0.000000 -0.000232 0.000000 0.000000 0.000000 13 O 1 Y 0.000186 0.000000 -0.000040 -0.000119 0.000005 14 O 1 Z -0.000463 0.000000 0.000104 0.000252 -0.000016 15 O 1 XX -0.011008 0.000000 -0.000607 0.000041 0.000031 16 O 1 YY -0.011203 0.000000 -0.000723 0.000215 0.000031 17 O 1 ZZ -0.012058 0.000000 -0.000815 0.000659 0.000030 18 O 1 XY 0.000000 -0.000015 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000038 0.000000 0.000000 0.000000 20 O 1 YZ 0.000476 0.000000 0.000057 -0.000247 0.000000 21 O XXX 0.000000 -0.000019 0.000000 0.000000 0.000000 22 O YYY -0.000565 0.000000 -0.000062 0.000209 0.000000 23 O ZZZ 0.001772 0.000000 0.000178 -0.000480 -0.000001 24 O XXY -0.000230 0.000000 0.000016 0.000059 0.000000 25 O XXZ 0.000568 0.000000 -0.000035 -0.000151 -0.000001 26 O YYX 0.000000 -0.000041 0.000000 0.000000 0.000000 27 O YYZ 0.000691 0.000000 0.000076 -0.000226 -0.000001 28 O ZZX 0.000000 -0.000039 0.000000 0.000000 0.000000 29 O ZZY -0.000481 0.000000 -0.000039 0.000068 0.000000 30 O XYZ 0.000000 -0.000003 0.000000 0.000000 0.000000 31 C 2 S -0.000001 0.000000 -0.000022 0.575767 0.000000 32 C 2 S 0.000033 0.000000 0.000177 0.446895 0.000000 33 C 2 S -0.000052 0.000000 -0.000175 0.040491 0.000011 34 C 2 S -0.000216 0.000000 -0.000498 0.051115 -0.000025 35 C 2 S -0.001021 0.000000 -0.000194 -0.004983 -0.000015 36 C 2 X 0.000000 -0.000162 0.000000 0.000000 0.000000 37 C 2 Y -0.000138 0.000000 0.000021 0.000077 -0.000001 38 C 2 Z 0.000340 0.000000 -0.000076 -0.000399 0.000002 39 C 2 X 0.000000 0.000978 0.000000 0.000000 0.000000 40 C 2 Y 0.000304 0.000000 -0.000027 -0.000019 0.000008 41 C 2 Z -0.000740 0.000000 0.000202 0.000011 -0.000018 42 C 2 X 0.000000 0.000790 0.000000 0.000000 0.000000 43 C 2 Y 0.000112 0.000000 -0.000020 -0.000146 0.000002 44 C 2 Z -0.000250 0.000000 0.000043 0.000487 -0.000005 45 C 2 XX -0.000073 0.000000 0.001725 -0.018103 0.000005 46 C 2 YY 0.000180 0.000000 0.000061 -0.017331 0.000006 47 C 2 ZZ 0.001968 0.000000 0.000728 -0.017636 0.000007 48 C 2 XY 0.000000 -0.000462 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.001166 0.000000 0.000000 0.000000 50 C 2 YZ -0.000992 0.000000 -0.000357 0.000145 -0.000001 51 C XXX 0.000000 -0.001197 0.000000 0.000000 0.000000 52 C YYY -0.000036 0.000000 -0.000054 -0.000025 -0.000001 53 C ZZZ 0.001650 0.000000 0.000090 0.000028 0.000003 54 C XXY 0.000106 0.000000 0.000533 -0.000299 -0.000001 55 C XXZ -0.000260 0.000000 -0.001345 0.000873 0.000002 56 C YYX 0.000000 -0.000053 0.000000 0.000000 0.000000 57 C YYZ 0.000313 0.000000 0.000038 0.000042 0.000002 58 C ZZX 0.000000 -0.000632 0.000000 0.000000 0.000000 59 C ZZY -0.000981 0.000000 -0.000017 0.000082 -0.000001 60 C XYZ 0.000000 0.000302 0.000000 0.000000 0.000000 61 N 3 S -0.000001 0.394357 0.394354 -0.000065 0.000000 62 N 3 S 0.000003 0.327681 0.327708 -0.000043 0.000000 63 N 3 S -0.000070 0.034082 0.033225 0.001082 -0.000001 64 N 3 S 0.000081 0.023375 0.025220 -0.002496 0.000003 65 N 3 S -0.000069 0.000222 -0.000771 0.000468 -0.000005 66 N 3 X -0.000031 -0.000041 -0.000059 0.000332 0.000000 67 N 3 Y 0.000007 0.000318 0.000337 -0.000074 0.000000 68 N 3 Z -0.000022 0.000062 0.000021 0.000197 0.000000 69 N 3 X -0.000070 0.000505 0.000264 -0.000885 -0.000005 70 N 3 Y 0.000026 0.000017 -0.000074 0.000233 -0.000001 71 N 3 Z -0.000043 0.000199 0.000320 -0.000483 0.000001 72 N 3 X 0.000009 0.000294 0.000028 0.000508 -0.000001 73 N 3 Y -0.000072 -0.000163 -0.000051 -0.000157 -0.000001 74 N 3 Z 0.000136 0.000318 0.000072 0.000207 0.000002 75 N 3 XX -0.000124 -0.009635 -0.010055 0.001236 0.000000 76 N 3 YY -0.000034 -0.008973 -0.009392 0.000556 -0.000001 77 N 3 ZZ -0.000020 -0.009301 -0.009791 0.000763 0.000000 78 N 3 XY 0.000017 0.000099 0.000137 -0.000196 0.000000 79 N 3 XZ -0.000046 -0.000194 -0.000324 0.000530 0.000000 80 N 3 YZ -0.000007 0.000208 0.000251 -0.000092 0.000000 81 N XXX -0.000038 -0.000516 -0.000434 0.000646 0.000001 82 N YYY -0.000026 -0.000168 -0.000097 -0.000102 0.000000 83 N ZZZ 0.000076 -0.000106 -0.000183 0.000271 0.000000 84 N XXY 0.000028 0.000058 0.000096 -0.000153 0.000000 85 N XXZ -0.000075 -0.000510 -0.000598 0.000399 0.000000 86 N YYX -0.000024 -0.000158 -0.000123 0.000185 0.000000 87 N YYZ 0.000031 0.000011 -0.000040 0.000121 0.000000 88 N ZZX 0.000007 -0.000193 -0.000244 0.000334 0.000000 89 N ZZY -0.000032 -0.000142 -0.000163 -0.000071 0.000000 90 N XYZ -0.000022 0.000026 0.000072 -0.000066 0.000000 91 N 4 S -0.000001 -0.394357 0.394354 -0.000065 0.000000 92 N 4 S 0.000003 -0.327681 0.327708 -0.000043 0.000000 93 N 4 S -0.000070 -0.034082 0.033225 0.001082 -0.000001 94 N 4 S 0.000081 -0.023375 0.025220 -0.002496 0.000003 95 N 4 S -0.000069 -0.000222 -0.000771 0.000468 -0.000005 96 N 4 X 0.000031 -0.000041 0.000059 -0.000332 0.000000 97 N 4 Y 0.000007 -0.000318 0.000337 -0.000074 0.000000 98 N 4 Z -0.000022 -0.000062 0.000021 0.000197 0.000000 99 N 4 X 0.000070 0.000505 -0.000264 0.000885 0.000005 100 N 4 Y 0.000026 -0.000017 -0.000074 0.000233 -0.000001 101 N 4 Z -0.000043 -0.000199 0.000320 -0.000483 0.000001 102 N 4 X -0.000009 0.000294 -0.000028 -0.000508 0.000001 103 N 4 Y -0.000072 0.000163 -0.000051 -0.000157 -0.000001 104 N 4 Z 0.000136 -0.000318 0.000072 0.000207 0.000002 105 N 4 XX -0.000124 0.009635 -0.010055 0.001236 0.000000 106 N 4 YY -0.000034 0.008973 -0.009392 0.000556 -0.000001 107 N 4 ZZ -0.000020 0.009301 -0.009791 0.000763 0.000000 108 N 4 XY -0.000017 0.000099 -0.000137 0.000196 0.000000 109 N 4 XZ 0.000046 -0.000194 0.000324 -0.000530 0.000000 110 N 4 YZ -0.000007 -0.000208 0.000251 -0.000092 0.000000 111 N XXX 0.000038 -0.000516 0.000434 -0.000646 -0.000001 112 N YYY -0.000026 0.000168 -0.000097 -0.000102 0.000000 113 N ZZZ 0.000076 0.000106 -0.000183 0.000271 0.000000 114 N XXY 0.000028 -0.000058 0.000096 -0.000153 0.000000 115 N XXZ -0.000075 0.000510 -0.000598 0.000399 0.000000 116 N YYX 0.000024 -0.000158 0.000123 -0.000185 0.000000 117 N YYZ 0.000031 -0.000011 -0.000040 0.000121 0.000000 118 N ZZX -0.000007 -0.000193 0.000244 -0.000334 0.000000 119 N ZZY -0.000032 0.000142 -0.000163 -0.000071 0.000000 120 N XYZ 0.000022 0.000026 -0.000072 0.000066 0.000000 121 H 5 S 0.000032 0.000331 0.000315 0.000046 0.000000 122 H 5 S -0.000044 0.000178 0.000127 -0.000154 -0.000002 123 H 5 S 0.000050 0.000195 0.000001 0.000371 0.000001 124 H 5 X 0.000016 0.000399 0.000353 -0.000020 0.000000 125 H 5 Y -0.000005 0.000049 0.000062 -0.000003 0.000000 126 H 5 Z 0.000001 -0.000248 -0.000249 0.000035 0.000000 127 H 6 S 0.000032 -0.000331 0.000315 0.000046 0.000000 128 H 6 S -0.000044 -0.000178 0.000127 -0.000154 -0.000002 129 H 6 S 0.000050 -0.000195 0.000001 0.000371 0.000001 130 H 6 X -0.000016 0.000399 -0.000353 0.000020 0.000000 131 H 6 Y -0.000005 -0.000049 0.000062 -0.000003 0.000000 132 H 6 Z 0.000001 0.000248 -0.000249 0.000035 0.000000 133 H 7 S 0.000025 0.000311 0.000325 0.000046 0.000000 134 H 7 S 0.000026 0.000154 0.000297 -0.000098 0.000002 135 H 7 S 0.000036 0.000228 0.000039 0.000331 0.000000 136 H 7 X -0.000018 -0.000030 0.000032 0.000027 0.000000 137 H 7 Y -0.000011 -0.000218 -0.000233 0.000004 0.000000 138 H 7 Z 0.000011 0.000380 0.000401 0.000015 0.000000 139 H 8 S 0.000025 -0.000311 0.000325 0.000046 0.000000 140 H 8 S 0.000026 -0.000154 0.000297 -0.000098 0.000002 141 H 8 S 0.000036 -0.000228 0.000039 0.000331 0.000000 142 H 8 X 0.000018 -0.000030 -0.000032 -0.000027 0.000000 143 H 8 Y -0.000011 0.000218 -0.000233 0.000004 0.000000 144 H 8 Z 0.000011 -0.000380 0.000401 0.000015 0.000000 145 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.024450 146 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.050878 147 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.087927 148 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.055461 149 NI 9 S -0.000003 0.000000 0.000000 0.000002 -0.330136 150 NI 9 S 0.000000 0.000000 0.000000 0.000000 -0.467723 151 NI 9 S 0.000012 0.000000 -0.000002 -0.000006 0.646653 152 NI 9 S 0.000118 0.000000 -0.000021 -0.000080 0.528247 153 NI 9 S -0.000445 0.000000 0.000082 0.000322 0.049645 154 NI 9 S 0.000547 0.000000 -0.000101 -0.000390 0.031321 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 156 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000002 157 NI 9 Z 0.000000 0.000000 0.000000 0.000000 -0.000009 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 159 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000003 160 NI 9 Z 0.000000 0.000000 0.000000 0.000000 -0.000011 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 162 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000001 163 NI 9 Z 0.000001 0.000000 0.000000 -0.000001 -0.000010 164 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 165 NI 9 Y 0.000001 0.000000 0.000000 0.000000 -0.000003 166 NI 9 Z -0.000002 0.000000 0.000000 0.000001 0.000039 167 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 168 NI 9 Y -0.000001 0.000000 0.000000 0.000001 0.000012 169 NI 9 Z 0.000004 0.000000 -0.000001 -0.000003 0.000023 170 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 171 NI 9 Y 0.000002 0.000000 0.000000 -0.000001 0.000023 172 NI 9 Z -0.000007 0.000000 0.000001 0.000005 -0.000016 173 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 174 NI 9 Y -0.000002 0.000000 0.000000 0.000002 -0.000002 175 NI 9 Z 0.000010 0.000000 -0.000002 -0.000007 0.000016 176 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 177 NI 9 Y 0.000002 0.000000 0.000000 -0.000001 0.000000 178 NI 9 Z -0.000007 0.000000 0.000001 0.000005 -0.000003 179 NI 9 XX -0.000016 0.000000 0.000003 0.000008 0.020195 180 NI 9 YY -0.000016 0.000000 0.000003 0.000008 0.025437 181 NI 9 ZZ -0.000016 0.000000 0.000003 0.000008 0.024052 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 184 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 -0.003883 185 NI 9 XX 0.000028 0.000000 -0.000005 -0.000022 -0.012045 186 NI 9 YY 0.000028 0.000000 -0.000005 -0.000022 -0.012108 187 NI 9 ZZ 0.000027 0.000000 -0.000005 -0.000021 -0.011988 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 190 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 0.000395 191 NI 9 XX -0.000139 0.000000 0.000026 0.000099 -0.009492 192 NI 9 YY -0.000139 0.000000 0.000026 0.000099 -0.009399 193 NI 9 ZZ -0.000138 0.000000 0.000025 0.000099 -0.009454 194 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 196 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 -0.000153 11 12 13 14 15 -2.5035 -2.4763 -2.4724 -1.0462 -0.9234 A' A' A'' A' A' 1 O 1 S 0.000000 0.000000 0.000000 -0.092383 -0.065581 2 O 1 S -0.000003 0.000002 0.000000 -0.154190 -0.109580 3 O 1 S 0.000094 -0.000075 0.000000 0.031026 0.010732 4 O 1 S -0.000205 0.000162 0.000000 0.447971 0.351809 5 O 1 S 0.000069 -0.000056 0.000000 0.200208 0.141328 6 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 Y 0.000000 0.000000 0.000000 0.044388 0.023011 8 O 1 Z 0.000000 0.000000 0.000000 -0.109730 -0.056748 9 O 1 X 0.000000 0.000000 0.000001 0.000000 0.000000 10 O 1 Y 0.000000 0.000001 0.000000 0.020390 0.009404 11 O 1 Z 0.000004 -0.000004 0.000000 -0.050039 -0.023589 12 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 1 Y 0.000006 -0.000006 0.000000 0.003096 -0.001625 14 O 1 Z -0.000020 0.000018 0.000000 -0.008066 0.005090 15 O 1 XX 0.000047 -0.000037 0.000000 -0.022184 -0.020903 16 O 1 YY 0.000047 -0.000037 0.000000 -0.018976 -0.018229 17 O 1 ZZ 0.000046 -0.000036 0.000000 -0.005638 -0.011676 18 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 YZ 0.000000 0.000000 0.000000 -0.007410 -0.003660 21 O XXX 0.000000 0.000000 0.000000 0.000000 0.000000 22 O YYY 0.000000 0.000000 0.000000 -0.000310 0.000498 23 O ZZZ -0.000001 0.000001 0.000000 -0.005082 -0.003851 24 O XXY 0.000000 0.000000 0.000000 -0.000267 -0.000011 25 O XXZ -0.000001 0.000001 0.000000 0.000643 0.000083 26 O YYX 0.000000 0.000000 0.000000 0.000000 0.000000 27 O YYZ -0.000001 0.000000 0.000000 -0.000704 -0.000978 28 O ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 29 O ZZY -0.000001 0.000000 0.000000 0.003375 0.001906 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000000 0.000000 0.000000 -0.082847 0.018996 32 C 2 S 0.000000 0.000000 0.000000 -0.126181 0.029140 33 C 2 S 0.000022 -0.000017 0.000000 0.068223 -0.009361 34 C 2 S -0.000051 0.000040 0.000000 0.269339 -0.079183 35 C 2 S -0.000006 0.000009 0.000000 0.044802 0.005157 36 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 2 Y -0.000001 0.000001 0.000000 -0.038187 -0.073845 38 C 2 Z 0.000002 -0.000002 0.000000 0.092756 0.182764 39 C 2 X 0.000000 0.000000 -0.000001 0.000000 0.000000 40 C 2 Y 0.000012 -0.000009 0.000000 -0.010844 -0.030987 41 C 2 Z -0.000027 0.000023 0.000000 0.029154 0.076625 42 C 2 X 0.000000 0.000000 -0.000005 0.000000 0.000000 43 C 2 Y 0.000008 -0.000006 0.000000 -0.004356 -0.001961 44 C 2 Z -0.000019 0.000013 0.000000 0.011548 0.005225 45 C 2 XX 0.000010 -0.000008 0.000000 0.007642 -0.017811 46 C 2 YY 0.000011 -0.000008 0.000000 -0.003238 0.005105 47 C 2 ZZ 0.000012 -0.000009 0.000000 0.029259 0.013360 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 2 YZ -0.000001 0.000001 0.000000 -0.018120 -0.004612 51 C XXX 0.000000 0.000000 0.000000 0.000000 0.000000 52 C YYY -0.000002 0.000002 0.000000 0.001663 0.003710 53 C ZZZ 0.000004 -0.000004 0.000000 0.003660 -0.001192 54 C XXY -0.000001 0.000001 0.000000 0.003024 0.000351 55 C XXZ 0.000002 -0.000002 0.000000 -0.008040 -0.000462 56 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 57 C YYZ 0.000002 -0.000002 0.000000 -0.000530 -0.002661 58 C ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 59 C ZZY -0.000001 0.000001 0.000000 -0.004252 -0.003358 60 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 3 S 0.000000 0.000000 0.000000 -0.035626 0.070106 62 N 3 S 0.000000 0.000000 0.000000 -0.057528 0.113683 63 N 3 S -0.000012 0.000007 -0.000004 0.016668 -0.032853 64 N 3 S 0.000027 -0.000017 0.000008 0.148496 -0.303478 65 N 3 S -0.000018 0.000013 -0.000004 0.077902 -0.155123 66 N 3 X 0.000001 0.000000 0.000000 0.026501 -0.028803 67 N 3 Y 0.000000 0.000000 0.000000 -0.004076 -0.014572 68 N 3 Z 0.000000 0.000000 0.000000 0.023509 0.001197 69 N 3 X -0.000006 0.000005 0.000000 0.016715 -0.012319 70 N 3 Y -0.000001 0.000001 0.000000 -0.001134 -0.009821 71 N 3 Z 0.000002 -0.000001 0.000001 0.011854 0.002498 72 N 3 X -0.000005 0.000004 -0.000001 0.007826 -0.003525 73 N 3 Y -0.000003 0.000002 0.000001 0.000833 -0.002895 74 N 3 Z 0.000005 -0.000004 -0.000003 -0.000322 0.001420 75 N 3 XX -0.000006 0.000003 -0.000002 0.000769 -0.005292 76 N 3 YY -0.000006 0.000004 -0.000002 -0.005082 0.008570 77 N 3 ZZ -0.000006 0.000004 -0.000002 0.000410 0.002132 78 N 3 XY 0.000000 0.000000 0.000000 -0.000964 0.000428 79 N 3 XZ 0.000000 0.000000 0.000000 0.002198 -0.000040 80 N 3 YZ 0.000000 0.000000 0.000000 -0.003290 0.005181 81 N XXX 0.000001 -0.000001 0.000000 -0.001161 -0.003066 82 N YYY 0.000000 0.000000 0.000000 0.000402 0.000150 83 N ZZZ 0.000000 0.000000 0.000000 -0.000053 0.001274 84 N XXY 0.000000 0.000000 0.000000 -0.000303 0.000548 85 N XXZ 0.000000 0.000000 0.000000 0.001234 -0.003149 86 N YYX 0.000001 0.000000 0.000000 -0.000659 0.000152 87 N YYZ 0.000000 0.000000 0.000000 -0.000703 0.000887 88 N ZZX 0.000000 0.000000 0.000000 0.000331 0.000722 89 N ZZY 0.000000 0.000000 0.000000 -0.000010 -0.001968 90 N XYZ 0.000000 0.000000 0.000000 -0.000753 -0.000043 91 N 4 S 0.000000 0.000000 0.000000 -0.035626 0.070106 92 N 4 S 0.000000 0.000000 0.000000 -0.057528 0.113683 93 N 4 S -0.000012 0.000007 0.000004 0.016668 -0.032853 94 N 4 S 0.000027 -0.000017 -0.000008 0.148496 -0.303478 95 N 4 S -0.000018 0.000013 0.000004 0.077902 -0.155123 96 N 4 X -0.000001 0.000000 0.000000 -0.026501 0.028803 97 N 4 Y 0.000000 0.000000 0.000000 -0.004076 -0.014572 98 N 4 Z 0.000000 0.000000 0.000000 0.023509 0.001197 99 N 4 X 0.000006 -0.000005 0.000000 -0.016715 0.012319 100 N 4 Y -0.000001 0.000001 0.000000 -0.001134 -0.009821 101 N 4 Z 0.000002 -0.000001 -0.000001 0.011854 0.002498 102 N 4 X 0.000005 -0.000004 -0.000001 -0.007826 0.003525 103 N 4 Y -0.000003 0.000002 -0.000001 0.000833 -0.002895 104 N 4 Z 0.000005 -0.000004 0.000003 -0.000322 0.001420 105 N 4 XX -0.000006 0.000003 0.000002 0.000769 -0.005292 106 N 4 YY -0.000006 0.000004 0.000002 -0.005082 0.008570 107 N 4 ZZ -0.000006 0.000004 0.000002 0.000410 0.002132 108 N 4 XY 0.000000 0.000000 0.000000 0.000964 -0.000428 109 N 4 XZ 0.000000 0.000000 0.000000 -0.002198 0.000040 110 N 4 YZ 0.000000 0.000000 0.000000 -0.003290 0.005181 111 N XXX -0.000001 0.000001 0.000000 0.001161 0.003066 112 N YYY 0.000000 0.000000 0.000000 0.000402 0.000150 113 N ZZZ 0.000000 0.000000 0.000000 -0.000053 0.001274 114 N XXY 0.000000 0.000000 0.000000 -0.000303 0.000548 115 N XXZ 0.000000 0.000000 0.000000 0.001234 -0.003149 116 N YYX -0.000001 0.000000 0.000000 0.000659 -0.000152 117 N YYZ 0.000000 0.000000 0.000000 -0.000703 0.000887 118 N ZZX 0.000000 0.000000 0.000000 -0.000331 -0.000722 119 N ZZY 0.000000 0.000000 0.000000 -0.000010 -0.001968 120 N XYZ 0.000000 0.000000 0.000000 0.000753 0.000043 121 H 5 S 0.000000 0.000000 0.000000 0.020124 -0.042202 122 H 5 S -0.000003 0.000003 0.000001 0.016564 -0.035569 123 H 5 S 0.000001 -0.000001 -0.000001 0.002190 -0.001669 124 H 5 X 0.000000 0.000000 0.000000 0.003474 -0.005075 125 H 5 Y 0.000000 0.000000 0.000000 -0.000110 -0.000696 126 H 5 Z 0.000000 0.000000 0.000000 -0.000810 0.003394 127 H 6 S 0.000000 0.000000 0.000000 0.020124 -0.042202 128 H 6 S -0.000003 0.000003 -0.000001 0.016564 -0.035569 129 H 6 S 0.000001 -0.000001 0.000001 0.002190 -0.001669 130 H 6 X 0.000000 0.000000 0.000000 -0.003474 0.005075 131 H 6 Y 0.000000 0.000000 0.000000 -0.000110 -0.000696 132 H 6 Z 0.000000 0.000000 0.000000 -0.000810 0.003394 133 H 7 S 0.000000 0.000000 0.000000 0.017325 -0.053523 134 H 7 S 0.000006 -0.000004 0.000000 0.011655 -0.043713 135 H 7 S -0.000001 0.000001 -0.000002 0.000789 -0.004143 136 H 7 X 0.000000 0.000000 0.000000 0.000434 -0.001776 137 H 7 Y 0.000000 0.000000 0.000000 -0.001266 0.003300 138 H 7 Z 0.000000 0.000000 0.000000 0.002213 -0.005974 139 H 8 S 0.000000 0.000000 0.000000 0.017325 -0.053523 140 H 8 S 0.000006 -0.000004 0.000000 0.011655 -0.043713 141 H 8 S -0.000001 0.000001 0.000002 0.000789 -0.004143 142 H 8 X 0.000000 0.000000 0.000000 -0.000434 0.001776 143 H 8 Y 0.000000 0.000000 0.000000 -0.001266 0.003300 144 H 8 Z 0.000000 0.000000 0.000000 0.002213 -0.005974 145 NI 9 S 0.000000 -0.000001 0.000000 0.000000 0.000000 146 NI 9 S -0.000001 -0.000002 0.000000 0.000000 0.000000 147 NI 9 S -0.000002 -0.000004 0.000000 0.000000 0.000000 148 NI 9 S -0.000001 -0.000003 0.000000 0.000000 0.000000 149 NI 9 S 0.000004 0.000018 0.000000 0.000002 0.000003 150 NI 9 S 0.000017 0.000019 0.000000 0.000000 0.000000 151 NI 9 S -0.000048 -0.000019 0.000000 -0.000009 -0.000013 152 NI 9 S 0.000057 -0.000079 0.000000 0.000927 0.000574 153 NI 9 S 0.000056 0.000015 0.000000 -0.004366 -0.002758 154 NI 9 S -0.000094 0.000042 0.000000 0.005046 0.003142 155 NI 9 X 0.000000 0.000000 -0.150687 0.000000 0.000000 156 NI 9 Y -0.117109 -0.095184 0.000000 0.000000 0.000000 157 NI 9 Z 0.095428 -0.116815 0.000000 0.000000 0.000000 158 NI 9 X 0.000000 0.000000 -0.196618 0.000000 0.000000 159 NI 9 Y -0.152689 -0.124197 0.000000 0.000000 0.000000 160 NI 9 Z 0.124421 -0.152421 0.000000 -0.000001 0.000000 161 NI 9 X 0.000000 0.000000 -0.064326 0.000000 0.000000 162 NI 9 Y -0.050672 -0.040646 0.000000 -0.000001 0.000000 163 NI 9 Z 0.041293 -0.049885 0.000000 0.000002 0.000001 164 NI 9 X 0.000000 0.000000 0.362371 0.000000 0.000000 165 NI 9 Y 0.282823 0.228852 0.000000 0.000001 0.000001 166 NI 9 Z -0.230469 0.280865 0.000000 -0.000006 -0.000004 167 NI 9 X 0.000000 0.000000 0.543839 0.000000 0.000000 168 NI 9 Y 0.423074 0.343666 0.000000 -0.000003 -0.000002 169 NI 9 Z -0.344750 0.421764 0.000000 0.000015 0.000009 170 NI 9 X 0.000000 0.000000 0.237347 0.000000 0.000000 171 NI 9 Y 0.180290 0.149912 0.000000 0.000008 0.000005 172 NI 9 Z -0.146894 0.183955 0.000000 -0.000035 -0.000021 173 NI 9 X 0.000000 0.000000 0.012157 0.000000 0.000000 174 NI 9 Y 0.009871 0.007542 0.000000 -0.000014 -0.000009 175 NI 9 Z -0.008035 0.009248 0.000000 0.000064 0.000041 176 NI 9 X 0.000000 0.000000 0.001657 0.000000 0.000000 177 NI 9 Y 0.001564 0.001033 0.000000 0.000014 0.000010 178 NI 9 Z -0.001274 0.001269 0.000000 -0.000062 -0.000042 179 NI 9 XX -0.000012 0.000006 0.000000 0.000007 0.000016 180 NI 9 YY 0.000002 -0.000007 0.000000 0.000007 0.000016 181 NI 9 ZZ -0.000022 0.000018 0.000000 0.000007 0.000016 182 NI 9 XY 0.000000 0.000000 0.000001 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000016 0.000000 0.000000 184 NI 9 YZ 0.000001 0.000026 0.000000 0.000000 0.000000 185 NI 9 XX -0.000009 -0.000005 0.000000 0.000350 0.000231 186 NI 9 YY 0.000021 0.000014 0.000000 0.000350 0.000231 187 NI 9 ZZ 0.000004 -0.000023 0.000000 0.000349 0.000229 188 NI 9 XY 0.000000 0.000000 0.000021 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 -0.000014 0.000000 0.000000 190 NI 9 YZ -0.000026 0.000011 0.000000 0.000000 0.000001 191 NI 9 XX 0.000026 -0.000011 0.000000 -0.001270 -0.000788 192 NI 9 YY 0.000025 -0.000013 0.000000 -0.001269 -0.000788 193 NI 9 ZZ -0.000004 0.000007 0.000000 -0.001265 -0.000781 194 NI 9 XY 0.000000 0.000000 -0.000002 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000012 0.000000 0.000000 196 NI 9 YZ 0.000019 0.000005 0.000000 -0.000001 -0.000002 16 17 18 19 20 -0.8859 -0.6242 -0.5613 -0.5489 -0.4808 A'' A' A'' A' A'' 1 O 1 S 0.000000 0.029111 0.000000 0.030380 0.000000 2 O 1 S 0.000000 0.049196 0.000000 0.051771 0.000000 3 O 1 S 0.000000 -0.006405 0.000000 -0.008024 0.000000 4 O 1 S 0.000000 -0.161462 0.000000 -0.164927 0.000000 5 O 1 S 0.000000 -0.092957 0.000000 -0.149426 0.000000 6 O 1 X -0.024574 0.000000 0.102122 0.000000 -0.055700 7 O 1 Y 0.000000 0.009458 0.000000 0.022538 0.000000 8 O 1 Z 0.000000 -0.034776 0.000000 -0.063172 0.000000 9 O 1 X -0.011659 0.000000 0.065231 0.000000 -0.035038 10 O 1 Y 0.000000 0.006254 0.000000 0.008132 0.000000 11 O 1 Z 0.000000 -0.022439 0.000000 -0.028355 0.000000 12 O 1 X -0.002731 0.000000 0.022509 0.000000 -0.012499 13 O 1 Y 0.000000 0.003985 0.000000 0.006282 0.000000 14 O 1 Z 0.000000 -0.017978 0.000000 -0.012155 0.000000 15 O 1 XX 0.000000 0.006412 0.000000 0.007027 0.000000 16 O 1 YY 0.000000 0.006133 0.000000 0.005533 0.000000 17 O 1 ZZ 0.000000 0.007877 0.000000 0.010748 0.000000 18 O 1 XY -0.001590 0.000000 0.004026 0.000000 -0.001883 19 O 1 XZ 0.003884 0.000000 -0.010139 0.000000 0.004848 20 O 1 YZ 0.000000 -0.000218 0.000000 -0.002590 0.000000 21 O XXX -0.000235 0.000000 -0.000426 0.000000 0.000629 22 O YYY 0.000000 -0.000841 0.000000 0.000755 0.000000 23 O ZZZ 0.000000 0.001848 0.000000 -0.002113 0.000000 24 O XXY 0.000000 -0.000285 0.000000 0.000389 0.000000 25 O XXZ 0.000000 0.000669 0.000000 -0.000571 0.000000 26 O YYX -0.000345 0.000000 0.000417 0.000000 -0.000237 27 O YYZ 0.000000 0.000934 0.000000 -0.000622 0.000000 28 O ZZX -0.001644 0.000000 0.002987 0.000000 -0.001346 29 O ZZY 0.000000 -0.000417 0.000000 0.000914 0.000000 30 O XYZ 0.000739 0.000000 -0.001374 0.000000 0.000600 31 C 2 S 0.000000 -0.071428 0.000000 -0.019171 0.000000 32 C 2 S 0.000000 -0.112137 0.000000 -0.030098 0.000000 33 C 2 S 0.000000 0.048718 0.000000 0.002376 0.000000 34 C 2 S 0.000000 0.304192 0.000000 0.113418 0.000000 35 C 2 S 0.000000 0.076909 0.000000 0.056376 0.000000 36 C 2 X -0.154721 0.000000 0.256244 0.000000 -0.206925 37 C 2 Y 0.000000 0.045374 0.000000 -0.018764 0.000000 38 C 2 Z 0.000000 -0.149692 0.000000 0.027688 0.000000 39 C 2 X -0.063366 0.000000 0.140326 0.000000 -0.084972 40 C 2 Y 0.000000 0.027982 0.000000 -0.019965 0.000000 41 C 2 Z 0.000000 -0.075491 0.000000 0.036567 0.000000 42 C 2 X -0.002349 0.000000 0.011182 0.000000 -0.018225 43 C 2 Y 0.000000 0.011829 0.000000 0.014236 0.000000 44 C 2 Z 0.000000 -0.019591 0.000000 -0.036558 0.000000 45 C 2 XX 0.000000 0.012496 0.000000 0.019324 0.000000 46 C 2 YY 0.000000 -0.003606 0.000000 -0.008955 0.000000 47 C 2 ZZ 0.000000 0.005718 0.000000 -0.020260 0.000000 48 C 2 XY -0.005979 0.000000 0.000193 0.000000 -0.007931 49 C 2 XZ 0.015265 0.000000 -0.003675 0.000000 0.022782 50 C 2 YZ 0.000000 -0.004467 0.000000 0.007293 0.000000 51 C XXX -0.001300 0.000000 0.000441 0.000000 0.004795 52 C YYY 0.000000 -0.003354 0.000000 0.002094 0.000000 53 C ZZZ 0.000000 0.005149 0.000000 -0.000491 0.000000 54 C XXY 0.000000 0.001585 0.000000 0.001497 0.000000 55 C XXZ 0.000000 -0.005401 0.000000 -0.003374 0.000000 56 C YYX 0.002255 0.000000 -0.005517 0.000000 0.000740 57 C YYZ 0.000000 0.003113 0.000000 -0.000794 0.000000 58 C ZZX -0.001068 0.000000 -0.002165 0.000000 -0.009145 59 C ZZY 0.000000 -0.000437 0.000000 -0.002050 0.000000 60 C XYZ 0.001890 0.000000 -0.001413 0.000000 0.005475 61 N 3 S -0.085348 0.023067 -0.005822 -0.004080 -0.007022 62 N 3 S -0.138423 0.038084 -0.009358 -0.006169 -0.011853 63 N 3 S 0.031398 -0.014392 -0.010912 -0.018272 0.006521 64 N 3 S 0.393442 -0.099325 0.056016 0.066602 0.028801 65 N 3 S 0.189400 -0.086805 0.039120 0.004152 0.030457 66 N 3 X -0.006158 0.223772 -0.079387 -0.107381 0.272950 67 N 3 Y 0.011322 -0.051820 0.111611 -0.098691 0.026581 68 N 3 Z 0.017754 0.065952 -0.227130 0.220110 -0.090628 69 N 3 X -0.006775 0.132739 -0.036406 -0.063670 0.168418 70 N 3 Y 0.009461 -0.030023 0.062976 -0.059222 0.016595 71 N 3 Z 0.004993 0.035184 -0.125685 0.134287 -0.053317 72 N 3 X -0.004799 0.050665 -0.029342 -0.052671 0.097547 73 N 3 Y 0.004162 -0.015994 0.031047 -0.028716 0.002069 74 N 3 Z -0.002790 0.019177 -0.059802 0.064288 -0.022180 75 N 3 XX -0.003581 0.005132 -0.013462 -0.004277 -0.007117 76 N 3 YY -0.013626 -0.001232 -0.003789 -0.013865 0.003980 77 N 3 ZZ -0.002826 -0.006341 -0.005720 -0.012621 0.005757 78 N 3 XY -0.001363 -0.000606 0.001348 -0.001059 -0.000851 79 N 3 XZ 0.000064 0.009730 -0.005543 -0.004411 0.013432 80 N 3 YZ -0.007414 0.004508 -0.005605 0.006121 -0.004744 81 N XXX -0.000365 0.004545 -0.002659 -0.003386 0.001054 82 N YYY -0.000027 0.000720 -0.001082 0.001735 -0.000171 83 N ZZZ 0.000039 0.000250 -0.004373 0.001360 -0.000862 84 N XXY -0.000847 -0.000832 0.001483 -0.000619 -0.000654 85 N XXZ 0.004220 -0.000444 -0.002770 0.001901 -0.000764 86 N YYX 0.000931 -0.002166 -0.000450 0.000878 -0.001546 87 N YYZ -0.000883 0.000515 -0.000913 -0.000453 -0.000040 88 N ZZX 0.000765 0.000015 -0.002114 -0.001684 0.002668 89 N ZZY 0.001426 -0.001237 0.004310 -0.003301 0.001024 90 N XYZ -0.000165 -0.001762 0.001370 0.001062 -0.002674 91 N 4 S 0.085348 0.023067 0.005822 -0.004080 0.007022 92 N 4 S 0.138423 0.038084 0.009358 -0.006169 0.011853 93 N 4 S -0.031398 -0.014392 0.010912 -0.018272 -0.006521 94 N 4 S -0.393442 -0.099325 -0.056016 0.066602 -0.028801 95 N 4 S -0.189400 -0.086805 -0.039120 0.004152 -0.030457 96 N 4 X -0.006158 -0.223772 -0.079387 0.107381 0.272950 97 N 4 Y -0.011322 -0.051820 -0.111611 -0.098691 -0.026581 98 N 4 Z -0.017754 0.065952 0.227130 0.220110 0.090628 99 N 4 X -0.006775 -0.132739 -0.036406 0.063670 0.168418 100 N 4 Y -0.009461 -0.030023 -0.062976 -0.059222 -0.016595 101 N 4 Z -0.004993 0.035184 0.125685 0.134287 0.053317 102 N 4 X -0.004799 -0.050665 -0.029342 0.052671 0.097547 103 N 4 Y -0.004162 -0.015994 -0.031047 -0.028716 -0.002069 104 N 4 Z 0.002790 0.019177 0.059802 0.064288 0.022180 105 N 4 XX 0.003581 0.005132 0.013462 -0.004277 0.007117 106 N 4 YY 0.013626 -0.001232 0.003789 -0.013865 -0.003980 107 N 4 ZZ 0.002826 -0.006341 0.005720 -0.012621 -0.005757 108 N 4 XY -0.001363 0.000606 0.001348 0.001059 -0.000851 109 N 4 XZ 0.000064 -0.009730 -0.005543 0.004411 0.013432 110 N 4 YZ 0.007414 0.004508 0.005605 0.006121 0.004744 111 N XXX -0.000365 -0.004545 -0.002659 0.003386 0.001054 112 N YYY 0.000027 0.000720 0.001082 0.001735 0.000171 113 N ZZZ -0.000039 0.000250 0.004373 0.001360 0.000862 114 N XXY 0.000847 -0.000832 -0.001483 -0.000619 0.000654 115 N XXZ -0.004220 -0.000444 0.002770 0.001901 0.000764 116 N YYX 0.000931 0.002166 -0.000450 -0.000878 -0.001546 117 N YYZ 0.000883 0.000515 0.000913 -0.000453 0.000040 118 N ZZX 0.000765 -0.000015 -0.002114 0.001684 0.002668 119 N ZZY -0.001426 -0.001237 -0.004310 -0.003301 -0.001024 120 N XYZ -0.000165 0.001762 0.001370 -0.001062 -0.002674 121 H 5 S 0.067061 -0.084572 -0.018862 0.097302 -0.130516 122 H 5 S 0.055850 -0.087412 -0.026143 0.104428 -0.163731 123 H 5 S 0.005259 -0.021956 -0.008482 0.016521 -0.047547 124 H 5 X 0.007773 -0.004565 -0.005920 0.008859 -0.007748 125 H 5 Y 0.000788 -0.002504 0.002871 -0.000849 -0.001699 126 H 5 Z -0.004007 0.007664 -0.005175 -0.001042 0.007995 127 H 6 S -0.067061 -0.084572 0.018862 0.097302 0.130516 128 H 6 S -0.055850 -0.087412 0.026143 0.104428 0.163731 129 H 6 S -0.005259 -0.021956 0.008482 0.016521 0.047547 130 H 6 X 0.007773 0.004565 -0.005920 -0.008859 -0.007748 131 H 6 Y -0.000788 -0.002504 -0.002871 -0.000849 0.001699 132 H 6 Z 0.004007 0.007664 0.005175 -0.001042 -0.007995 133 H 7 S 0.061384 -0.061224 0.116522 -0.106548 0.050167 134 H 7 S 0.050981 -0.066151 0.135749 -0.129859 0.068685 135 H 7 S 0.002454 -0.017475 0.031475 -0.042565 0.025169 136 H 7 X -0.000091 0.005590 -0.001701 -0.005151 0.006905 137 H 7 Y -0.003742 0.002991 -0.005636 0.005073 -0.002818 138 H 7 Z 0.006804 -0.005476 0.009224 -0.007999 0.003419 139 H 8 S -0.061384 -0.061224 -0.116522 -0.106548 -0.050167 140 H 8 S -0.050981 -0.066151 -0.135749 -0.129859 -0.068685 141 H 8 S -0.002454 -0.017475 -0.031475 -0.042565 -0.025169 142 H 8 X -0.000091 -0.005590 -0.001701 0.005151 0.006905 143 H 8 Y 0.003742 0.002991 0.005636 0.005073 0.002818 144 H 8 Z -0.006804 -0.005476 -0.009224 -0.007999 -0.003419 145 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 146 NI 9 S 0.000000 0.000000 0.000000 0.000001 0.000000 147 NI 9 S 0.000000 -0.000002 0.000000 -0.000002 0.000000 148 NI 9 S 0.000000 -0.000001 0.000000 -0.000002 0.000000 149 NI 9 S 0.000000 -0.000013 0.000000 -0.000022 0.000000 150 NI 9 S 0.000000 0.000000 0.000000 -0.000001 0.000000 151 NI 9 S 0.000000 0.000049 0.000000 0.000081 0.000000 152 NI 9 S 0.000000 -0.001091 0.000000 -0.002106 0.000000 153 NI 9 S 0.000000 0.005395 0.000000 0.010330 0.000000 154 NI 9 S 0.000000 -0.006013 0.000000 -0.011589 0.000000 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 156 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000000 157 NI 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 159 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000000 160 NI 9 Z 0.000000 0.000001 0.000000 0.000002 0.000000 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 162 NI 9 Y 0.000000 0.000001 0.000000 0.000001 0.000000 163 NI 9 Z 0.000000 -0.000003 0.000000 -0.000005 0.000000 164 NI 9 X 0.000000 0.000000 0.000001 0.000000 0.000000 165 NI 9 Y 0.000000 -0.000001 0.000000 -0.000002 0.000000 166 NI 9 Z 0.000000 0.000007 0.000000 0.000012 0.000000 167 NI 9 X 0.000000 0.000000 -0.000002 0.000000 0.000001 168 NI 9 Y 0.000000 0.000004 0.000000 0.000008 0.000000 169 NI 9 Z 0.000000 -0.000020 0.000000 -0.000035 0.000000 170 NI 9 X 0.000000 0.000000 0.000005 0.000000 -0.000001 171 NI 9 Y 0.000000 -0.000010 0.000000 -0.000017 0.000000 172 NI 9 Z 0.000000 0.000044 0.000000 0.000078 0.000000 173 NI 9 X 0.000001 0.000000 -0.000011 0.000000 0.000003 174 NI 9 Y 0.000000 0.000020 0.000000 0.000034 0.000000 175 NI 9 Z 0.000000 -0.000089 0.000000 -0.000159 0.000000 176 NI 9 X -0.000001 0.000000 0.000013 0.000000 -0.000003 177 NI 9 Y 0.000000 -0.000023 0.000000 -0.000040 0.000000 178 NI 9 Z 0.000000 0.000103 0.000000 0.000184 0.000000 179 NI 9 XX 0.000000 -0.000060 0.000000 -0.000098 0.000000 180 NI 9 YY 0.000000 -0.000060 0.000000 -0.000099 0.000000 181 NI 9 ZZ 0.000000 -0.000064 0.000000 -0.000105 0.000000 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 184 NI 9 YZ 0.000000 0.000002 0.000000 0.000003 0.000000 185 NI 9 XX 0.000000 -0.000477 0.000000 -0.000898 0.000000 186 NI 9 YY 0.000000 -0.000477 0.000000 -0.000898 0.000000 187 NI 9 ZZ 0.000000 -0.000473 0.000000 -0.000893 0.000000 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 190 NI 9 YZ 0.000000 -0.000001 0.000000 -0.000001 0.000000 191 NI 9 XX 0.000000 0.001500 0.000000 0.002892 0.000000 192 NI 9 YY 0.000000 0.001498 0.000000 0.002889 0.000000 193 NI 9 ZZ 0.000000 0.001475 0.000000 0.002857 0.000000 194 NI 9 XY 0.000000 0.000000 0.000001 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 -0.000002 0.000000 0.000001 196 NI 9 YZ 0.000000 0.000007 0.000000 0.000009 0.000000 21 22 23 24 25 -0.4320 -0.4146 -0.2837 -0.2733 -0.2671 A' A' A'' A' A'' 1 O 1 S 0.011664 -0.049738 0.000000 0.000137 0.000000 2 O 1 S 0.019774 -0.083194 0.000000 0.000200 0.000000 3 O 1 S 0.000714 -0.038188 0.000000 0.001366 0.000000 4 O 1 S -0.071667 0.379440 0.000000 -0.002668 0.000000 5 O 1 S -0.063171 0.273293 0.000000 -0.020797 0.000000 6 O 1 X 0.000000 0.000000 -0.152218 0.000000 0.460967 7 O 1 Y 0.238468 -0.103894 0.000000 0.360164 0.000000 8 O 1 Z 0.012323 0.389338 0.000000 0.136546 0.000000 9 O 1 X 0.000000 0.000000 -0.110689 0.000000 0.325921 10 O 1 Y 0.159816 -0.049994 0.000000 0.257293 0.000000 11 O 1 Z 0.016995 0.215464 0.000000 0.107795 0.000000 12 O 1 X 0.000000 0.000000 -0.076020 0.000000 0.248641 13 O 1 Y 0.081307 -0.040534 0.000000 0.197321 0.000000 14 O 1 Z 0.005994 0.146579 0.000000 0.069890 0.000000 15 O 1 XX 0.002923 -0.028376 0.000000 0.000687 0.000000 16 O 1 YY 0.013330 -0.030369 0.000000 0.009309 0.000000 17 O 1 ZZ -0.002265 -0.053875 0.000000 -0.007558 0.000000 18 O 1 XY 0.000000 0.000000 -0.003820 0.000000 0.004408 19 O 1 XZ 0.000000 0.000000 0.004121 0.000000 -0.012413 20 O 1 YZ -0.013647 0.008545 0.000000 -0.010124 0.000000 21 O XXX 0.000000 0.000000 0.001437 0.000000 -0.002495 22 O YYY -0.000270 -0.000073 0.000000 -0.000754 0.000000 23 O ZZZ 0.001292 0.005703 0.000000 -0.001027 0.000000 24 O XXY -0.001012 0.000411 0.000000 -0.001240 0.000000 25 O XXZ 0.000039 -0.001601 0.000000 -0.001023 0.000000 26 O YYX 0.000000 0.000000 -0.000086 0.000000 -0.000420 27 O YYZ -0.002138 0.000468 0.000000 -0.001498 0.000000 28 O ZZX 0.000000 0.000000 0.000461 0.000000 0.000349 29 O ZZY 0.001813 -0.003063 0.000000 0.000203 0.000000 30 O XYZ 0.000000 0.000000 0.000652 0.000000 -0.000117 31 C 2 S -0.011342 0.031011 0.000000 0.002375 0.000000 32 C 2 S -0.018122 0.049575 0.000000 0.003961 0.000000 33 C 2 S 0.012595 0.023914 0.000000 -0.015137 0.000000 34 C 2 S 0.040707 -0.266130 0.000000 0.021236 0.000000 35 C 2 S 0.024739 -0.022689 0.000000 0.015707 0.000000 36 C 2 X 0.000000 0.000000 -0.019689 0.000000 -0.014221 37 C 2 Y 0.277272 0.161213 0.000000 0.049297 0.000000 38 C 2 Z 0.157172 -0.235686 0.000000 0.031751 0.000000 39 C 2 X 0.000000 0.000000 -0.025296 0.000000 0.106096 40 C 2 Y 0.176916 0.088862 0.000000 0.048458 0.000000 41 C 2 Z 0.094154 -0.109860 0.000000 0.042188 0.000000 42 C 2 X 0.000000 0.000000 -0.014313 0.000000 0.058669 43 C 2 Y 0.057139 -0.017857 0.000000 0.046343 0.000000 44 C 2 Z -0.005486 0.080764 0.000000 0.041245 0.000000 45 C 2 XX 0.000213 0.040133 0.000000 -0.007728 0.000000 46 C 2 YY -0.001537 0.020022 0.000000 -0.037270 0.000000 47 C 2 ZZ 0.009932 0.000691 0.000000 0.026485 0.000000 48 C 2 XY 0.000000 0.000000 -0.024513 0.000000 -0.032301 49 C 2 XZ 0.000000 0.000000 -0.030570 0.000000 0.050955 50 C 2 YZ 0.002101 0.013995 0.000000 0.036647 0.000000 51 C XXX 0.000000 0.000000 0.004796 0.000000 -0.018757 52 C YYY -0.003942 -0.003495 0.000000 -0.001432 0.000000 53 C ZZZ 0.009268 -0.003669 0.000000 0.003377 0.000000 54 C XXY 0.004932 0.000040 0.000000 -0.006166 0.000000 55 C XXZ 0.000759 0.001749 0.000000 -0.002909 0.000000 56 C YYX 0.000000 0.000000 -0.002458 0.000000 -0.004617 57 C YYZ -0.010509 -0.001477 0.000000 -0.007707 0.000000 58 C ZZX 0.000000 0.000000 0.001273 0.000000 0.006898 59 C ZZY 0.003293 0.006468 0.000000 0.002490 0.000000 60 C XYZ 0.000000 0.000000 0.006371 0.000000 -0.003887 61 N 3 S 0.006749 -0.005184 0.013830 -0.005681 -0.015534 62 N 3 S 0.011381 -0.009302 0.022864 -0.009314 -0.027274 63 N 3 S -0.006001 0.025050 0.011601 -0.008246 0.037407 64 N 3 S -0.027792 -0.024208 -0.112839 0.054152 0.012362 65 N 3 S -0.028428 0.051227 -0.077400 0.022277 0.222303 66 N 3 X 0.004101 0.039060 -0.006544 -0.010934 0.083366 67 N 3 Y 0.178120 -0.004311 0.311649 -0.208985 0.070117 68 N 3 Z 0.069963 0.093558 0.114900 -0.100600 0.121120 69 N 3 X 0.003549 0.018873 -0.014288 -0.001835 0.086497 70 N 3 Y 0.126144 0.002613 0.234339 -0.155988 0.053361 71 N 3 Z 0.050963 0.059210 0.086155 -0.074766 0.102858 72 N 3 X -0.003788 0.038806 0.017781 -0.000217 0.053179 73 N 3 Y 0.077205 0.003734 0.214549 -0.162313 0.061977 74 N 3 Z 0.041123 0.022542 0.088988 -0.105547 0.068981 75 N 3 XX -0.003048 0.018673 0.007625 -0.005638 0.014794 76 N 3 YY -0.001949 0.008332 0.012109 -0.009100 0.013800 77 N 3 ZZ 0.002494 0.006099 0.012093 -0.003756 0.009612 78 N 3 XY 0.008364 0.002744 -0.000507 -0.001145 0.001624 79 N 3 XZ 0.003524 -0.001606 0.000915 0.000213 -0.002593 80 N 3 YZ 0.004757 0.004917 0.001047 0.000549 0.004278 81 N XXX -0.000749 0.003951 0.002150 -0.000583 -0.005727 82 N YYY -0.002400 -0.000272 -0.003755 0.002406 -0.000385 83 N ZZZ 0.001670 -0.000462 0.002489 -0.000989 -0.003448 84 N XXY 0.003148 0.000267 0.001554 -0.002387 0.000997 85 N XXZ 0.001418 0.000832 0.001641 -0.002166 -0.001330 86 N YYX -0.000968 0.000146 0.000045 -0.000714 -0.002549 87 N YYZ -0.003719 -0.000957 -0.005162 0.002696 -0.003389 88 N ZZX 0.000664 -0.001189 0.001342 0.000825 -0.004195 89 N ZZY 0.000444 -0.000186 -0.000168 0.000938 0.001254 90 N XYZ 0.000673 0.000722 -0.000728 0.001258 0.000142 91 N 4 S 0.006749 -0.005184 -0.013830 -0.005681 0.015534 92 N 4 S 0.011381 -0.009302 -0.022864 -0.009314 0.027274 93 N 4 S -0.006001 0.025050 -0.011601 -0.008246 -0.037407 94 N 4 S -0.027792 -0.024208 0.112839 0.054152 -0.012362 95 N 4 S -0.028428 0.051227 0.077400 0.022277 -0.222303 96 N 4 X -0.004101 -0.039060 -0.006544 0.010934 0.083366 97 N 4 Y 0.178120 -0.004311 -0.311649 -0.208985 -0.070117 98 N 4 Z 0.069963 0.093558 -0.114900 -0.100600 -0.121120 99 N 4 X -0.003549 -0.018873 -0.014288 0.001835 0.086497 100 N 4 Y 0.126144 0.002613 -0.234339 -0.155988 -0.053361 101 N 4 Z 0.050963 0.059210 -0.086155 -0.074766 -0.102858 102 N 4 X 0.003788 -0.038806 0.017781 0.000217 0.053179 103 N 4 Y 0.077205 0.003734 -0.214549 -0.162313 -0.061977 104 N 4 Z 0.041123 0.022542 -0.088988 -0.105547 -0.068981 105 N 4 XX -0.003048 0.018673 -0.007625 -0.005638 -0.014794 106 N 4 YY -0.001949 0.008332 -0.012109 -0.009100 -0.013800 107 N 4 ZZ 0.002494 0.006099 -0.012093 -0.003756 -0.009612 108 N 4 XY -0.008364 -0.002744 -0.000507 0.001145 0.001624 109 N 4 XZ -0.003524 0.001606 0.000915 -0.000213 -0.002593 110 N 4 YZ 0.004757 0.004917 -0.001047 0.000549 -0.004278 111 N XXX 0.000749 -0.003951 0.002150 0.000583 -0.005727 112 N YYY -0.002400 -0.000272 0.003755 0.002406 0.000385 113 N ZZZ 0.001670 -0.000462 -0.002489 -0.000989 0.003448 114 N XXY 0.003148 0.000267 -0.001554 -0.002387 -0.000997 115 N XXZ 0.001418 0.000832 -0.001641 -0.002166 0.001330 116 N YYX 0.000968 -0.000146 0.000045 0.000714 -0.002549 117 N YYZ -0.003719 -0.000957 0.005162 0.002696 0.003389 118 N ZZX -0.000664 0.001189 0.001342 -0.000825 -0.004195 119 N ZZY 0.000444 -0.000186 0.000168 0.000938 -0.001254 120 N XYZ -0.000673 -0.000722 -0.000728 -0.001258 0.000142 121 H 5 S -0.000149 0.018256 0.007612 -0.007101 0.002455 122 H 5 S -0.008047 0.027120 0.007161 0.007787 -0.012073 123 H 5 S -0.006777 0.029547 0.016600 0.008109 -0.017738 124 H 5 X 0.000017 0.002035 0.000937 0.000653 0.000953 125 H 5 Y 0.005915 0.000238 0.012451 -0.007199 0.003996 126 H 5 Z 0.002861 0.001466 0.005197 -0.003517 0.001943 127 H 6 S -0.000149 0.018256 -0.007612 -0.007101 -0.002455 128 H 6 S -0.008047 0.027120 -0.007161 0.007787 0.012073 129 H 6 S -0.006777 0.029547 -0.016600 0.008109 0.017738 130 H 6 X -0.000017 -0.002035 0.000937 -0.000653 0.000953 131 H 6 Y 0.005915 0.000238 -0.012451 -0.007199 -0.003996 132 H 6 Z 0.002861 0.001466 -0.005197 -0.003517 -0.001943 133 H 7 S 0.007789 -0.043213 0.021309 -0.006659 -0.029634 134 H 7 S 0.009758 -0.071304 0.027441 -0.012596 -0.071247 135 H 7 S 0.001831 -0.016969 0.018874 -0.015863 -0.036640 136 H 7 X 0.000608 0.001438 -0.000543 -0.000984 0.002755 137 H 7 Y 0.005585 0.003367 0.011176 -0.008945 0.005697 138 H 7 Z 0.003447 -0.002486 0.006814 -0.005606 -0.000048 139 H 8 S 0.007789 -0.043213 -0.021309 -0.006659 0.029634 140 H 8 S 0.009758 -0.071304 -0.027441 -0.012596 0.071247 141 H 8 S 0.001831 -0.016969 -0.018874 -0.015863 0.036640 142 H 8 X -0.000608 -0.001438 -0.000543 0.000984 0.002755 143 H 8 Y 0.005585 0.003367 -0.011176 -0.008945 -0.005697 144 H 8 Z 0.003447 -0.002486 -0.006814 -0.005606 0.000048 145 NI 9 S 0.000000 -0.000001 0.000000 -0.000001 0.000000 146 NI 9 S 0.000001 -0.000006 0.000000 -0.000003 0.000000 147 NI 9 S -0.000002 0.000020 0.000000 0.000004 0.000000 148 NI 9 S -0.000002 0.000015 0.000000 0.000003 0.000000 149 NI 9 S -0.000022 0.000205 0.000000 0.000066 0.000000 150 NI 9 S -0.000002 0.000018 0.000000 0.000014 0.000000 151 NI 9 S 0.000081 -0.000740 0.000000 -0.000230 0.000000 152 NI 9 S -0.001891 0.016200 0.000000 0.003887 0.000000 153 NI 9 S 0.009322 -0.080145 0.000000 -0.019528 0.000000 154 NI 9 S -0.010416 0.089351 0.000000 0.021589 0.000000 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000001 156 NI 9 Y 0.000000 0.000001 0.000000 0.000001 0.000000 157 NI 9 Z 0.000000 -0.000004 0.000000 -0.000002 0.000000 158 NI 9 X 0.000000 0.000000 -0.000001 0.000000 0.000004 159 NI 9 Y 0.000000 0.000004 0.000000 0.000004 0.000000 160 NI 9 Z 0.000002 -0.000017 0.000000 -0.000004 0.000000 161 NI 9 X 0.000000 0.000000 0.000001 0.000000 -0.000005 162 NI 9 Y 0.000000 -0.000007 0.000000 -0.000005 0.000000 163 NI 9 Z -0.000004 0.000031 0.000000 0.000005 0.000000 164 NI 9 X 0.000000 0.000000 -0.000003 0.000000 0.000011 165 NI 9 Y 0.000001 0.000017 0.000000 0.000011 0.000000 166 NI 9 Z 0.000010 -0.000076 0.000000 -0.000011 0.000000 167 NI 9 X 0.000000 0.000000 0.000013 0.000000 -0.000044 168 NI 9 Y -0.000003 -0.000059 0.000000 -0.000048 0.000000 169 NI 9 Z -0.000032 0.000254 0.000000 0.000050 0.000000 170 NI 9 X 0.000000 0.000000 -0.000028 0.000000 0.000089 171 NI 9 Y 0.000006 0.000127 0.000000 0.000097 0.000000 172 NI 9 Z 0.000070 -0.000551 0.000000 -0.000099 0.000000 173 NI 9 X 0.000000 0.000000 0.000059 0.000000 -0.000192 174 NI 9 Y -0.000012 -0.000264 0.000000 -0.000209 0.000000 175 NI 9 Z -0.000145 0.001156 0.000000 0.000216 0.000000 176 NI 9 X 0.000000 0.000000 -0.000080 0.000000 0.000262 177 NI 9 Y 0.000015 0.000328 0.000000 0.000287 0.000000 178 NI 9 Z 0.000177 -0.001430 0.000000 -0.000305 0.000000 179 NI 9 XX -0.000095 0.000867 0.000000 0.000242 0.000000 180 NI 9 YY -0.000098 0.000896 0.000000 0.000265 0.000000 181 NI 9 ZZ -0.000107 0.000968 0.000000 0.000296 0.000000 182 NI 9 XY 0.000000 0.000000 -0.000002 0.000000 0.000010 183 NI 9 XZ 0.000000 0.000000 0.000008 0.000000 -0.000030 184 NI 9 YZ 0.000003 -0.000052 0.000000 -0.000051 0.000000 185 NI 9 XX -0.000818 0.007073 0.000000 0.001759 0.000000 186 NI 9 YY -0.000820 0.007086 0.000000 0.001768 0.000000 187 NI 9 ZZ -0.000816 0.007059 0.000000 0.001776 0.000000 188 NI 9 XY 0.000000 0.000000 -0.000001 0.000000 0.000003 189 NI 9 XZ 0.000000 0.000000 0.000001 0.000000 -0.000007 190 NI 9 YZ 0.000002 -0.000009 0.000000 -0.000016 0.000000 191 NI 9 XX 0.002592 -0.022218 0.000000 -0.005324 0.000000 192 NI 9 YY 0.002594 -0.022196 0.000000 -0.005302 0.000000 193 NI 9 ZZ 0.002558 -0.021934 0.000000 -0.005257 0.000000 194 NI 9 XY 0.000000 0.000000 -0.000003 0.000000 0.000011 195 NI 9 XZ 0.000000 0.000000 0.000013 0.000000 -0.000045 196 NI 9 YZ 0.000000 -0.000083 0.000000 -0.000059 0.000000 26 27 28 29 30 -0.1870 -0.1826 -0.1650 -0.1640 -0.1527 A' A'' A' A'' A' 1 O 1 S -0.000014 0.000000 -0.000007 0.000000 0.000110 2 O 1 S -0.000146 0.000000 -0.000071 0.000000 0.000693 3 O 1 S 0.003442 0.000000 0.001657 0.000000 -0.013969 4 O 1 S -0.007404 0.000000 -0.003563 0.000000 0.029767 5 O 1 S 0.003606 0.000000 0.001764 0.000000 -0.015777 6 O 1 X 0.000000 -0.000029 0.000000 0.000020 0.000000 7 O 1 Y -0.000013 0.000000 -0.000013 0.000000 0.000066 8 O 1 Z 0.000090 0.000000 0.000039 0.000000 -0.000508 9 O 1 X 0.000000 -0.000064 0.000000 0.000053 0.000000 10 O 1 Y -0.000028 0.000000 -0.000044 0.000000 0.000154 11 O 1 Z 0.000298 0.000000 0.000143 0.000000 -0.001903 12 O 1 X 0.000000 0.000001 0.000000 -0.000011 0.000000 13 O 1 Y 0.000452 0.000000 0.000257 0.000000 -0.002135 14 O 1 Z -0.001348 0.000000 -0.000683 0.000000 0.006969 15 O 1 XX 0.001688 0.000000 0.000812 0.000000 -0.006821 16 O 1 YY 0.001684 0.000000 0.000810 0.000000 -0.006802 17 O 1 ZZ 0.001654 0.000000 0.000795 0.000000 -0.006637 18 O 1 XY 0.000000 -0.000001 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000001 0.000000 -0.000001 0.000000 20 O 1 YZ 0.000014 0.000000 0.000007 0.000000 -0.000069 21 O XXX 0.000000 0.000011 0.000000 -0.000009 0.000000 22 O YYY 0.000013 0.000000 0.000012 0.000000 -0.000055 23 O ZZZ -0.000046 0.000000 -0.000022 0.000000 0.000290 24 O XXY 0.000007 0.000000 0.000006 0.000000 -0.000027 25 O XXZ -0.000036 0.000000 -0.000018 0.000000 0.000202 26 O YYX 0.000000 0.000004 0.000000 -0.000004 0.000000 27 O YYZ -0.000029 0.000000 -0.000014 0.000000 0.000173 28 O ZZX 0.000000 0.000004 0.000000 -0.000004 0.000000 29 O ZZY -0.000010 0.000000 -0.000003 0.000000 0.000048 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000013 0.000000 0.000006 0.000000 -0.000077 32 C 2 S 0.000018 0.000000 0.000009 0.000000 -0.000111 33 C 2 S 0.001006 0.000000 0.000473 0.000000 -0.004523 34 C 2 S -0.002539 0.000000 -0.001195 0.000000 0.011529 35 C 2 S -0.000646 0.000000 -0.000397 0.000000 0.003972 36 C 2 X 0.000000 -0.000006 0.000000 0.000005 0.000000 37 C 2 Y 0.000002 0.000000 -0.000003 0.000000 -0.000094 38 C 2 Z 0.000029 0.000000 0.000014 0.000000 -0.000057 39 C 2 X 0.000000 0.000018 0.000000 -0.000010 0.000000 40 C 2 Y 0.000628 0.000000 0.000292 0.000000 -0.002971 41 C 2 Z -0.001413 0.000000 -0.000714 0.000000 0.006087 42 C 2 X 0.000000 0.000381 0.000000 -0.000291 0.000000 43 C 2 Y 0.000529 0.000000 0.000251 0.000000 -0.002125 44 C 2 Z -0.001220 0.000000 -0.000556 0.000000 0.005104 45 C 2 XX 0.000475 0.000000 0.000223 0.000000 -0.002142 46 C 2 YY 0.000493 0.000000 0.000232 0.000000 -0.002214 47 C 2 ZZ 0.000516 0.000000 0.000244 0.000000 -0.002347 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 -0.000001 0.000000 50 C 2 YZ -0.000012 0.000000 -0.000007 0.000000 0.000067 51 C XXX 0.000000 -0.000001 0.000000 0.000001 0.000000 52 C YYY -0.000078 0.000000 -0.000035 0.000000 0.000378 53 C ZZZ 0.000164 0.000000 0.000085 0.000000 -0.000714 54 C XXY -0.000034 0.000000 -0.000016 0.000000 0.000166 55 C XXZ 0.000083 0.000000 0.000042 0.000000 -0.000357 56 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 57 C YYZ 0.000076 0.000000 0.000038 0.000000 -0.000326 58 C ZZX 0.000000 0.000000 0.000000 -0.000001 0.000000 59 C ZZY -0.000036 0.000000 -0.000016 0.000000 0.000183 60 C XYZ 0.000000 -0.000001 0.000000 0.000001 0.000000 61 N 3 S -0.000004 0.000002 -0.000002 -0.000001 0.000025 62 N 3 S 0.000006 -0.000002 0.000003 0.000001 -0.000001 63 N 3 S -0.000384 0.000155 -0.000168 -0.000115 0.001233 64 N 3 S 0.000907 -0.000364 0.000397 0.000270 -0.003015 65 N 3 S -0.000814 0.000192 -0.000368 -0.000142 0.002853 66 N 3 X 0.000027 -0.000004 0.000014 0.000002 -0.000114 67 N 3 Y -0.000014 -0.000002 -0.000003 0.000002 0.000085 68 N 3 Z 0.000003 0.000000 0.000003 -0.000001 -0.000024 69 N 3 X -0.000214 -0.000023 -0.000110 0.000018 0.000805 70 N 3 Y -0.000064 0.000025 -0.000022 -0.000020 0.000312 71 N 3 Z 0.000082 -0.000045 0.000046 0.000036 -0.000250 72 N 3 X -0.000354 0.000046 -0.000155 -0.000036 0.001477 73 N 3 Y -0.000163 -0.000102 -0.000078 0.000081 0.000653 74 N 3 Z 0.000310 0.000211 0.000143 -0.000167 -0.001319 75 N 3 XX -0.000176 0.000079 -0.000076 -0.000059 0.000549 76 N 3 YY -0.000190 0.000076 -0.000083 -0.000056 0.000610 77 N 3 ZZ -0.000187 0.000077 -0.000081 -0.000057 0.000602 78 N 3 XY -0.000003 0.000000 -0.000002 0.000000 0.000013 79 N 3 XZ 0.000002 -0.000001 0.000001 0.000001 -0.000009 80 N 3 YZ 0.000008 0.000000 0.000004 0.000000 -0.000033 81 N XXX 0.000037 0.000003 0.000019 -0.000002 -0.000143 82 N YYY 0.000006 -0.000005 0.000002 0.000004 -0.000029 83 N ZZZ 0.000003 0.000010 0.000000 -0.000008 -0.000029 84 N XXY 0.000000 -0.000002 -0.000001 0.000002 -0.000002 85 N XXZ 0.000009 0.000005 0.000004 -0.000004 -0.000047 86 N YYX 0.000020 0.000002 0.000010 -0.000001 -0.000077 87 N YYZ 0.000002 0.000004 0.000000 -0.000003 -0.000017 88 N ZZX 0.000016 0.000001 0.000008 -0.000001 -0.000060 89 N ZZY -0.000006 -0.000003 -0.000004 0.000002 0.000019 90 N XYZ 0.000002 0.000000 0.000001 0.000000 -0.000008 91 N 4 S -0.000004 -0.000002 -0.000002 0.000001 0.000025 92 N 4 S 0.000006 0.000002 0.000003 -0.000001 -0.000001 93 N 4 S -0.000384 -0.000155 -0.000168 0.000115 0.001233 94 N 4 S 0.000907 0.000364 0.000397 -0.000270 -0.003015 95 N 4 S -0.000814 -0.000192 -0.000368 0.000142 0.002853 96 N 4 X -0.000027 -0.000004 -0.000014 0.000002 0.000114 97 N 4 Y -0.000014 0.000002 -0.000003 -0.000002 0.000085 98 N 4 Z 0.000003 0.000000 0.000003 0.000001 -0.000024 99 N 4 X 0.000214 -0.000023 0.000110 0.000018 -0.000805 100 N 4 Y -0.000064 -0.000025 -0.000022 0.000020 0.000312 101 N 4 Z 0.000082 0.000045 0.000046 -0.000036 -0.000250 102 N 4 X 0.000354 0.000046 0.000155 -0.000036 -0.001477 103 N 4 Y -0.000163 0.000102 -0.000078 -0.000081 0.000653 104 N 4 Z 0.000310 -0.000211 0.000143 0.000167 -0.001319 105 N 4 XX -0.000176 -0.000079 -0.000076 0.000059 0.000549 106 N 4 YY -0.000190 -0.000076 -0.000083 0.000056 0.000610 107 N 4 ZZ -0.000187 -0.000077 -0.000081 0.000057 0.000602 108 N 4 XY 0.000003 0.000000 0.000002 0.000000 -0.000013 109 N 4 XZ -0.000002 -0.000001 -0.000001 0.000001 0.000009 110 N 4 YZ 0.000008 0.000000 0.000004 0.000000 -0.000033 111 N XXX -0.000037 0.000003 -0.000019 -0.000002 0.000143 112 N YYY 0.000006 0.000005 0.000002 -0.000004 -0.000029 113 N ZZZ 0.000003 -0.000010 0.000000 0.000008 -0.000029 114 N XXY 0.000000 0.000002 -0.000001 -0.000002 -0.000002 115 N XXZ 0.000009 -0.000005 0.000004 0.000004 -0.000047 116 N YYX -0.000020 0.000002 -0.000010 -0.000001 0.000077 117 N YYZ 0.000002 -0.000004 0.000000 0.000003 -0.000017 118 N ZZX -0.000016 0.000001 -0.000008 -0.000001 0.000060 119 N ZZY -0.000006 0.000003 -0.000004 -0.000002 0.000019 120 N XYZ -0.000002 0.000000 -0.000001 0.000000 0.000008 121 H 5 S 0.000004 0.000004 0.000002 -0.000003 -0.000023 122 H 5 S -0.000155 -0.000050 -0.000076 0.000039 0.000585 123 H 5 S -0.000025 0.000069 -0.000002 -0.000053 0.000319 124 H 5 X -0.000015 -0.000003 -0.000008 0.000002 0.000057 125 H 5 Y 0.000002 0.000000 0.000001 0.000000 -0.000006 126 H 5 Z 0.000010 0.000000 0.000005 0.000000 -0.000036 127 H 6 S 0.000004 -0.000004 0.000002 0.000003 -0.000023 128 H 6 S -0.000155 0.000050 -0.000076 -0.000039 0.000585 129 H 6 S -0.000025 -0.000069 -0.000002 0.000053 0.000319 130 H 6 X 0.000015 -0.000003 0.000008 0.000002 -0.000057 131 H 6 Y 0.000002 0.000000 0.000001 0.000000 -0.000006 132 H 6 Z 0.000010 0.000000 0.000005 0.000000 -0.000036 133 H 7 S -0.000018 0.000000 -0.000008 0.000000 0.000085 134 H 7 S 0.000254 0.000022 0.000118 -0.000017 -0.000921 135 H 7 S -0.000114 0.000188 -0.000052 -0.000150 0.000464 136 H 7 X 0.000012 0.000000 0.000006 0.000000 -0.000048 137 H 7 Y -0.000014 -0.000001 -0.000006 0.000001 0.000051 138 H 7 Z 0.000019 0.000000 0.000009 0.000000 -0.000074 139 H 8 S -0.000018 0.000000 -0.000008 0.000000 0.000085 140 H 8 S 0.000254 -0.000022 0.000118 0.000017 -0.000921 141 H 8 S -0.000114 -0.000188 -0.000052 0.000150 0.000464 142 H 8 X -0.000012 0.000000 -0.000006 0.000000 0.000048 143 H 8 Y -0.000014 0.000001 -0.000006 -0.000001 0.000051 144 H 8 Z 0.000019 0.000000 0.000009 0.000000 -0.000074 145 NI 9 S -0.000031 0.000000 0.000038 0.000000 -0.003234 146 NI 9 S -0.000072 0.000000 0.000084 0.000000 -0.007590 147 NI 9 S -0.000062 0.000000 0.000121 0.000000 -0.006849 148 NI 9 S -0.000036 0.000000 0.000082 0.000000 -0.003984 149 NI 9 S 0.000840 0.000000 -0.000695 0.000000 0.086173 150 NI 9 S 0.000648 0.000000 -0.000781 0.000000 0.068448 151 NI 9 S -0.002516 0.000000 0.001813 0.000000 -0.258156 152 NI 9 S 0.013992 0.000000 -0.003789 0.000000 1.441623 153 NI 9 S -0.079757 0.000000 0.026645 0.000000 -8.225877 154 NI 9 S 0.087229 0.000000 -0.030745 0.000000 9.060861 155 NI 9 X 0.000000 -0.000012 0.000000 0.000046 0.000000 156 NI 9 Y 0.000025 0.000000 -0.000026 0.000000 -0.000025 157 NI 9 Z -0.000046 0.000000 -0.000043 0.000000 0.000163 158 NI 9 X 0.000000 -0.000018 0.000000 0.000064 0.000000 159 NI 9 Y 0.000033 0.000000 -0.000036 0.000000 -0.000037 160 NI 9 Z -0.000065 0.000000 -0.000060 0.000000 0.000237 161 NI 9 X 0.000000 0.000001 0.000000 0.000009 0.000000 162 NI 9 Y 0.000008 0.000000 -0.000006 0.000000 0.000003 163 NI 9 Z -0.000006 0.000000 -0.000008 0.000000 0.000000 164 NI 9 X 0.000000 0.000015 0.000000 -0.000107 0.000000 165 NI 9 Y -0.000066 0.000000 0.000062 0.000000 0.000033 166 NI 9 Z 0.000096 0.000000 0.000098 0.000000 -0.000292 167 NI 9 X 0.000000 0.000090 0.000000 -0.000258 0.000000 168 NI 9 Y -0.000122 0.000000 0.000146 0.000000 0.000200 169 NI 9 Z 0.000278 0.000000 0.000248 0.000000 -0.001179 170 NI 9 X 0.000000 -0.000026 0.000000 0.000039 0.000000 171 NI 9 Y 0.000004 0.000000 -0.000018 0.000000 -0.000191 172 NI 9 Z -0.000064 0.000000 -0.000057 0.000000 0.000935 173 NI 9 X 0.000000 0.000366 0.000000 -0.000217 0.000000 174 NI 9 Y 0.000090 0.000000 0.000102 0.000000 0.000771 175 NI 9 Z 0.000468 0.000000 0.000242 0.000000 -0.002761 176 NI 9 X 0.000000 -0.001271 0.000000 0.001933 0.000000 177 NI 9 Y 0.000527 0.000000 -0.001065 0.000000 -0.002130 178 NI 9 Z -0.002499 0.000000 -0.001855 0.000000 0.009615 179 NI 9 XX 0.000702 0.000000 0.609312 0.000000 -0.063329 180 NI 9 YY 0.594231 0.000000 -0.253573 0.000000 0.387021 181 NI 9 ZZ -0.589346 0.000000 -0.357527 0.000000 0.231926 182 NI 9 XY 0.000000 0.539020 0.000000 0.431091 0.000000 183 NI 9 XZ 0.000000 -0.438090 0.000000 0.530701 0.000000 184 NI 9 YZ 0.131675 0.000000 -0.304863 0.000000 -0.480166 185 NI 9 XX 0.007486 0.000000 0.324930 0.000000 0.694466 186 NI 9 YY 0.318791 0.000000 -0.138400 0.000000 0.933087 187 NI 9 ZZ -0.302046 0.000000 -0.194525 0.000000 0.850951 188 NI 9 XY 0.000000 0.283422 0.000000 0.232393 0.000000 189 NI 9 XZ 0.000000 -0.230321 0.000000 0.286051 0.000000 190 NI 9 YZ 0.069212 0.000000 -0.164844 0.000000 -0.255365 191 NI 9 XX -0.020105 0.000000 0.222186 0.000000 -2.111784 192 NI 9 YY 0.173229 0.000000 -0.082779 0.000000 -1.958247 193 NI 9 ZZ -0.211620 0.000000 -0.119276 0.000000 -2.012541 194 NI 9 XY 0.000000 0.177515 0.000000 0.153358 0.000000 195 NI 9 XZ 0.000000 -0.143972 0.000000 0.188388 0.000000 196 NI 9 YZ 0.042931 0.000000 -0.108513 0.000000 -0.163451 31 32 33 34 35 -0.0906 0.0068 0.0531 0.0533 0.0554 A' A' A' A'' A' 1 O 1 S 0.000165 0.009892 -0.000320 0.000000 -0.000460 2 O 1 S 0.000951 0.019783 -0.001529 0.000000 -0.003072 3 O 1 S -0.018416 -0.078684 0.026886 0.000000 0.062817 4 O 1 S 0.039143 0.100562 -0.056762 0.000000 -0.134372 5 O 1 S -0.021464 -0.097511 0.034345 0.000000 0.078291 6 O 1 X 0.000000 0.000000 0.000000 0.000173 0.000000 7 O 1 Y 0.000145 0.020692 0.001904 0.000000 -0.063908 8 O 1 Z -0.000601 0.036530 0.001798 0.000000 -0.020944 9 O 1 X 0.000000 0.000000 0.000000 -0.000530 0.000000 10 O 1 Y 0.000392 0.017740 0.000224 0.000000 -0.045101 11 O 1 Z -0.002598 0.027394 0.003488 0.000000 -0.009795 12 O 1 X 0.000000 0.000000 0.000000 0.000425 0.000000 13 O 1 Y -0.003112 0.022203 0.009117 0.000000 -0.084774 14 O 1 Z 0.009851 0.028996 -0.012339 0.000000 -0.065071 15 O 1 XX -0.008976 -0.033224 0.013035 0.000000 0.030579 16 O 1 YY -0.008948 -0.035748 0.012915 0.000000 0.032292 17 O 1 ZZ -0.008728 -0.035268 0.012829 0.000000 0.028080 18 O 1 XY 0.000000 0.000000 0.000000 -0.000012 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000037 0.000000 20 O 1 YZ -0.000097 0.001303 0.000195 0.000000 -0.001663 21 O XXX 0.000000 0.000000 0.000000 0.000160 0.000000 22 O YYY -0.000104 -0.000787 0.000330 0.000000 -0.000542 23 O ZZZ 0.000405 -0.000274 -0.000450 0.000000 -0.000590 24 O XXY -0.000051 -0.000264 0.000161 0.000000 -0.000345 25 O XXZ 0.000276 0.000402 -0.000293 0.000000 -0.000932 26 O YYX 0.000000 0.000000 0.000000 0.000067 0.000000 27 O YYZ 0.000237 0.000636 -0.000209 0.000000 -0.001507 28 O ZZX 0.000000 0.000000 0.000000 0.000055 0.000000 29 O ZZY 0.000051 0.000064 0.000016 0.000000 -0.000111 30 O XYZ 0.000000 0.000000 0.000000 0.000006 0.000000 31 C 2 S -0.000107 -0.008194 0.000165 0.000000 -0.000097 32 C 2 S -0.000154 -0.011182 0.000238 0.000000 -0.000264 33 C 2 S -0.006022 -0.284049 0.006772 0.000000 0.029378 34 C 2 S 0.015397 0.760622 -0.017600 0.000000 -0.074476 35 C 2 S 0.005914 -0.733841 -0.013779 0.000000 0.049215 36 C 2 X 0.000000 0.000000 0.000000 -0.000735 0.000000 37 C 2 Y -0.000137 -0.042433 -0.003907 0.000000 0.108889 38 C 2 Z -0.000089 -0.041950 -0.001510 0.000000 0.042766 39 C 2 X 0.000000 0.000000 0.000000 -0.000872 0.000000 40 C 2 Y -0.003964 -0.037465 -0.000576 0.000000 0.160455 41 C 2 Z 0.008275 -0.080144 -0.014283 0.000000 0.020056 42 C 2 X 0.000000 0.000000 0.000000 0.011796 0.000000 43 C 2 Y -0.002974 -0.048363 0.003188 0.000000 0.124072 44 C 2 Z 0.007012 0.170676 -0.016051 0.000000 -0.018418 45 C 2 XX -0.002844 -0.129434 0.003349 0.000000 0.013737 46 C 2 YY -0.002942 -0.133763 0.003106 0.000000 0.017993 47 C 2 ZZ -0.003133 -0.144628 0.003545 0.000000 0.010607 48 C 2 XY 0.000000 0.000000 0.000000 0.000010 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 0.000059 0.000000 50 C 2 YZ 0.000107 0.011468 0.000023 0.000000 -0.003486 51 C XXX 0.000000 0.000000 0.000000 0.000010 0.000000 52 C YYY 0.000491 0.001973 -0.000165 0.000000 -0.010082 53 C ZZZ -0.000975 0.004353 0.001500 0.000000 0.000310 54 C XXY 0.000216 -0.001289 -0.000108 0.000000 -0.003865 55 C XXZ -0.000480 0.003786 0.000667 0.000000 0.000686 56 C YYX 0.000000 0.000000 0.000000 0.000024 0.000000 57 C YYZ -0.000441 0.002619 0.000645 0.000000 0.000215 58 C ZZX 0.000000 0.000000 0.000000 0.000050 0.000000 59 C ZZY 0.000241 0.001569 -0.000100 0.000000 -0.004712 60 C XYZ 0.000000 0.000000 0.000000 -0.000025 0.000000 61 N 3 S 0.000043 0.035936 -0.000026 0.000188 0.000258 62 N 3 S 0.000021 0.072155 0.000045 0.000305 0.001586 63 N 3 S 0.001387 -0.379296 -0.002667 0.000511 -0.036500 64 N 3 S -0.003500 0.619070 0.006354 -0.002442 0.080941 65 N 3 S 0.003398 -0.844365 -0.006289 -0.001186 -0.065926 66 N 3 X -0.000138 0.037564 0.000055 0.000379 -0.003911 67 N 3 Y 0.000082 -0.048127 0.000827 -0.000365 -0.040216 68 N 3 Z -0.000029 0.087514 0.001699 0.000454 -0.013353 69 N 3 X 0.001017 -0.022567 -0.000783 -0.000331 -0.007210 70 N 3 Y 0.000359 -0.006781 0.000376 0.000395 -0.020302 71 N 3 Z -0.000332 0.004855 0.001004 -0.000890 -0.010943 72 N 3 X 0.002087 0.222525 -0.005076 0.001889 -0.033010 73 N 3 Y 0.000858 -0.201870 -0.000531 -0.003296 -0.097728 74 N 3 Z -0.001740 0.364247 0.008891 0.006237 -0.012142 75 N 3 XX 0.000605 -0.177636 -0.001256 0.000339 -0.017509 76 N 3 YY 0.000689 -0.174245 -0.001230 0.000284 -0.019778 77 N 3 ZZ 0.000681 -0.170334 -0.001358 0.000352 -0.015714 78 N 3 XY 0.000014 -0.000094 -0.000194 -0.000005 0.005020 79 N 3 XZ -0.000014 -0.006004 -0.000041 -0.000011 0.002090 80 N 3 YZ -0.000043 -0.004821 -0.000043 -0.000046 0.002563 81 N XXX -0.000180 0.007910 0.000132 0.000075 0.000350 82 N YYY -0.000032 -0.004716 0.000037 -0.000123 -0.002430 83 N ZZZ -0.000035 0.008617 0.000194 0.000227 -0.000089 84 N XXY 0.000000 -0.003582 -0.000016 -0.000063 -0.000884 85 N XXZ -0.000061 0.006190 0.000125 0.000125 0.000231 86 N YYX -0.000096 0.002903 0.000065 0.000045 0.000209 87 N YYZ -0.000021 0.003364 0.000071 0.000092 0.000455 88 N ZZX -0.000074 0.002385 0.000029 0.000028 0.000387 89 N ZZY 0.000027 -0.001648 -0.000054 -0.000054 -0.001253 90 N XYZ -0.000010 -0.000171 -0.000008 0.000006 0.000538 91 N 4 S 0.000043 0.035936 -0.000026 -0.000188 0.000258 92 N 4 S 0.000021 0.072155 0.000045 -0.000305 0.001586 93 N 4 S 0.001387 -0.379296 -0.002667 -0.000511 -0.036500 94 N 4 S -0.003500 0.619070 0.006354 0.002442 0.080941 95 N 4 S 0.003398 -0.844365 -0.006289 0.001186 -0.065926 96 N 4 X 0.000138 -0.037564 -0.000055 0.000379 0.003911 97 N 4 Y 0.000082 -0.048127 0.000827 0.000365 -0.040216 98 N 4 Z -0.000029 0.087514 0.001699 -0.000454 -0.013353 99 N 4 X -0.001017 0.022567 0.000783 -0.000331 0.007210 100 N 4 Y 0.000359 -0.006781 0.000376 -0.000395 -0.020302 101 N 4 Z -0.000332 0.004855 0.001004 0.000890 -0.010943 102 N 4 X -0.002087 -0.222525 0.005076 0.001889 0.033010 103 N 4 Y 0.000858 -0.201870 -0.000531 0.003296 -0.097728 104 N 4 Z -0.001740 0.364247 0.008891 -0.006237 -0.012142 105 N 4 XX 0.000605 -0.177636 -0.001256 -0.000339 -0.017509 106 N 4 YY 0.000689 -0.174245 -0.001230 -0.000284 -0.019778 107 N 4 ZZ 0.000681 -0.170334 -0.001358 -0.000352 -0.015714 108 N 4 XY -0.000014 0.000094 0.000194 -0.000005 -0.005020 109 N 4 XZ 0.000014 0.006004 0.000041 -0.000011 -0.002090 110 N 4 YZ -0.000043 -0.004821 -0.000043 0.000046 0.002563 111 N XXX 0.000180 -0.007910 -0.000132 0.000075 -0.000350 112 N YYY -0.000032 -0.004716 0.000037 0.000123 -0.002430 113 N ZZZ -0.000035 0.008617 0.000194 -0.000227 -0.000089 114 N XXY 0.000000 -0.003582 -0.000016 0.000063 -0.000884 115 N XXZ -0.000061 0.006190 0.000125 -0.000125 0.000231 116 N YYX 0.000096 -0.002903 -0.000065 0.000045 -0.000209 117 N YYZ -0.000021 0.003364 0.000071 -0.000092 0.000455 118 N ZZX 0.000074 -0.002385 -0.000029 0.000028 -0.000387 119 N ZZY 0.000027 -0.001648 -0.000054 0.000054 -0.001253 120 N XYZ 0.000010 0.000171 0.000008 0.000006 -0.000538 121 H 5 S -0.000030 0.026762 0.000150 0.000125 -0.001845 122 H 5 S 0.000753 0.053401 -0.000679 -0.000997 -0.008893 123 H 5 S 0.000685 0.333157 -0.007867 0.004556 -0.019067 124 H 5 X 0.000071 -0.007003 0.000016 -0.000107 -0.000601 125 H 5 Y -0.000008 -0.001866 0.000112 -0.000009 -0.002918 126 H 5 Z -0.000042 0.009145 0.000032 0.000056 -0.000691 127 H 6 S -0.000030 0.026762 0.000150 -0.000125 -0.001845 128 H 6 S 0.000753 0.053401 -0.000679 0.000997 -0.008893 129 H 6 S 0.000685 0.333157 -0.007867 -0.004556 -0.019067 130 H 6 X -0.000071 0.007003 -0.000016 -0.000107 0.000601 131 H 6 Y -0.000008 -0.001866 0.000112 0.000009 -0.002918 132 H 6 Z -0.000042 0.009145 0.000032 -0.000056 -0.000691 133 H 7 S 0.000119 0.020317 -0.000022 0.000167 -0.003887 134 H 7 S -0.001160 0.043855 0.002327 0.000526 -0.004647 135 H 7 S 0.000784 1.084370 0.006347 0.011643 0.049173 136 H 7 X -0.000064 0.005616 0.000093 -0.000019 0.000529 137 H 7 Y 0.000067 0.013680 0.000080 0.000064 -0.002641 138 H 7 Z -0.000101 -0.020444 0.000118 -0.000120 -0.002312 139 H 8 S 0.000119 0.020317 -0.000022 -0.000167 -0.003887 140 H 8 S -0.001160 0.043855 0.002327 -0.000526 -0.004647 141 H 8 S 0.000784 1.084370 0.006347 -0.011643 0.049173 142 H 8 X 0.000064 -0.005616 -0.000093 -0.000019 -0.000529 143 H 8 Y 0.000067 0.013680 0.000080 -0.000064 -0.002641 144 H 8 Z -0.000101 -0.020444 0.000118 0.000120 -0.002312 145 NI 9 S -0.003940 0.000014 0.000052 0.000000 0.000086 146 NI 9 S -0.009440 0.000023 0.000103 0.000000 0.000162 147 NI 9 S -0.007163 0.000083 0.000225 0.000000 0.000413 148 NI 9 S -0.003847 0.000057 0.000148 0.000000 0.000275 149 NI 9 S 0.114496 0.000076 -0.000452 0.000000 -0.000395 150 NI 9 S 0.083833 -0.000295 -0.001118 0.000000 -0.001840 151 NI 9 S -0.349801 -0.000482 0.000968 0.000000 0.000384 152 NI 9 S 2.201794 0.023123 0.016483 0.000000 0.041185 153 NI 9 S -12.270464 -0.110810 -0.068847 0.000000 -0.184587 154 NI 9 S 13.402770 0.121141 0.063852 0.000000 0.178676 155 NI 9 X 0.000000 0.000000 0.000000 0.025096 0.000000 156 NI 9 Y 0.000031 0.000032 0.021162 0.000000 -0.013298 157 NI 9 Z 0.000212 -0.000121 0.013610 0.000000 0.020638 158 NI 9 X 0.000000 0.000000 0.000000 0.035214 0.000000 159 NI 9 Y 0.000041 0.000049 0.029679 0.000000 -0.018633 160 NI 9 Z 0.000311 -0.000182 0.019089 0.000000 0.028919 161 NI 9 X 0.000000 0.000000 0.000000 0.003741 0.000000 162 NI 9 Y 0.000011 -0.000004 0.003220 0.000000 -0.002123 163 NI 9 Z -0.000006 0.000014 0.002035 0.000000 0.003241 164 NI 9 X 0.000000 0.000000 0.000000 -0.054925 0.000000 165 NI 9 Y -0.000080 -0.000047 -0.046516 0.000000 0.029572 166 NI 9 Z -0.000354 0.000178 -0.029779 0.000000 -0.045691 167 NI 9 X 0.000000 0.000000 0.000000 -0.155388 0.000000 168 NI 9 Y -0.000134 -0.000269 -0.130965 0.000000 0.082315 169 NI 9 Z -0.001597 0.000989 -0.084029 0.000000 -0.127444 170 NI 9 X 0.000000 0.000000 0.000000 0.066627 0.000000 171 NI 9 Y -0.000131 0.000265 0.056467 0.000000 -0.037106 172 NI 9 Z 0.001401 -0.000924 0.034800 0.000000 0.055281 173 NI 9 X 0.000000 0.000000 0.000000 -0.176406 0.000000 174 NI 9 Y 0.000149 -0.000616 -0.146536 0.000000 0.091657 175 NI 9 Z -0.003985 0.002223 -0.092955 0.000000 -0.140264 176 NI 9 X 0.000000 0.000000 0.000000 1.114047 0.000000 177 NI 9 Y 0.001095 0.001870 0.934823 0.000000 -0.582502 178 NI 9 Z 0.012618 -0.006985 0.602163 0.000000 0.905391 179 NI 9 XX 0.463431 0.001288 0.002306 0.000000 0.005379 180 NI 9 YY 0.114465 0.001430 0.002143 0.000000 0.005300 181 NI 9 ZZ 0.240465 0.001207 -0.000116 0.000000 0.001416 182 NI 9 XY 0.000000 0.000000 0.000000 -0.000244 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 -0.002228 0.000000 184 NI 9 YZ 0.360819 -0.000101 -0.002105 0.000000 0.001195 185 NI 9 XX 1.329856 0.009802 0.007412 0.000000 0.019422 186 NI 9 YY 1.146618 0.009869 0.007345 0.000000 0.019300 187 NI 9 ZZ 1.213487 0.009694 0.005446 0.000000 0.016257 188 NI 9 XY 0.000000 0.000000 0.000000 -0.000103 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 -0.001768 0.000000 190 NI 9 YZ 0.191237 -0.000033 -0.001569 0.000000 0.001009 191 NI 9 XX -2.959515 -0.030841 -0.018746 0.000000 -0.048471 192 NI 9 YY -3.089479 -0.030753 -0.018778 0.000000 -0.048430 193 NI 9 ZZ -3.043712 -0.030540 -0.015560 0.000000 -0.043273 194 NI 9 XY 0.000000 0.000000 0.000000 -0.000140 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.002749 0.000000 196 NI 9 YZ 0.136676 -0.000168 0.002000 0.000000 -0.001853 36 37 38 39 40 0.0558 0.0563 0.0670 0.0973 0.1790 A' A'' A' A'' A' 1 O 1 S 0.001849 0.000000 0.003552 0.000000 -0.017924 2 O 1 S 0.005350 0.000000 0.011242 0.000000 -0.045931 3 O 1 S -0.059493 0.000000 -0.148803 0.000000 0.395254 4 O 1 S 0.118803 0.000000 0.300020 0.000000 -0.751311 5 O 1 S -0.083789 0.000000 -0.205160 0.000000 0.730873 6 O 1 X 0.000000 0.088180 0.000000 -0.001852 0.000000 7 O 1 Y -0.253129 0.000000 0.017804 0.000000 0.033424 8 O 1 Z -0.097252 0.000000 -0.049997 0.000000 0.075954 9 O 1 X 0.000000 0.105008 0.000000 0.009868 0.000000 10 O 1 Y -0.178074 0.000000 0.012656 0.000000 0.004840 11 O 1 Z -0.073935 0.000000 -0.032423 0.000000 -0.008638 12 O 1 X 0.000000 -0.036054 0.000000 -0.023537 0.000000 13 O 1 Y -0.384799 0.000000 0.020508 0.000000 0.150900 14 O 1 Z -0.114403 0.000000 -0.039245 0.000000 0.117229 15 O 1 XX -0.028237 0.000000 -0.070578 0.000000 0.179423 16 O 1 YY -0.021051 0.000000 -0.071986 0.000000 0.185692 17 O 1 ZZ -0.035400 0.000000 -0.073817 0.000000 0.181414 18 O 1 XY 0.000000 -0.000105 0.000000 -0.001432 0.000000 19 O 1 XZ 0.000000 0.000269 0.000000 0.005714 0.000000 20 O 1 YZ -0.007641 0.000000 0.001514 0.000000 -0.000133 21 O XXX 0.000000 -0.007341 0.000000 -0.001769 0.000000 22 O YYY -0.003009 0.000000 -0.000775 0.000000 0.003938 23 O ZZZ 0.002771 0.000000 0.001103 0.000000 0.013331 24 O XXY -0.001810 0.000000 -0.000140 0.000000 0.001953 25 O XXZ -0.000235 0.000000 0.000381 0.000000 0.003293 26 O YYX 0.000000 -0.003055 0.000000 -0.001258 0.000000 27 O YYZ -0.003027 0.000000 0.000719 0.000000 0.003563 28 O ZZX 0.000000 -0.003337 0.000000 -0.002357 0.000000 29 O ZZY 0.000307 0.000000 -0.000361 0.000000 0.001237 30 O XYZ 0.000000 0.000073 0.000000 0.000528 0.000000 31 C 2 S -0.002121 0.000000 -0.006246 0.000000 -0.036836 32 C 2 S -0.003476 0.000000 -0.009909 0.000000 -0.063047 33 C 2 S 0.029784 0.000000 -0.063786 0.000000 0.196816 34 C 2 S -0.070461 0.000000 0.187161 0.000000 -0.279550 35 C 2 S 0.292553 0.000000 0.241816 0.000000 3.412537 36 C 2 X 0.000000 -0.089634 0.000000 -0.092156 0.000000 37 C 2 Y 0.433943 0.000000 0.003542 0.000000 0.074303 38 C 2 Z 0.169611 0.000000 -0.049359 0.000000 -0.092342 39 C 2 X 0.000000 -0.101527 0.000000 -0.070123 0.000000 40 C 2 Y 0.576629 0.000000 -0.021619 0.000000 0.470782 41 C 2 Z 0.210510 0.000000 -0.024243 0.000000 -0.417765 42 C 2 X 0.000000 0.873117 0.000000 0.466941 0.000000 43 C 2 Y 0.414900 0.000000 -0.101612 0.000000 -0.235610 44 C 2 Z 0.139768 0.000000 0.186148 0.000000 -1.918833 45 C 2 XX 0.011148 0.000000 -0.067340 0.000000 0.052597 46 C 2 YY 0.030094 0.000000 -0.025895 0.000000 0.088574 47 C 2 ZZ -0.000356 0.000000 -0.005741 0.000000 0.085419 48 C 2 XY 0.000000 -0.000250 0.000000 0.009263 0.000000 49 C 2 XZ 0.000000 0.010736 0.000000 -0.016015 0.000000 50 C 2 YZ -0.013272 0.000000 -0.009069 0.000000 0.002657 51 C XXX 0.000000 -0.002066 0.000000 -0.011720 0.000000 52 C YYY -0.032964 0.000000 0.003087 0.000000 -0.055511 53 C ZZZ -0.012445 0.000000 -0.005434 0.000000 0.031807 54 C XXY -0.012295 0.000000 0.001456 0.000000 -0.020248 55 C XXZ -0.003568 0.000000 0.000669 0.000000 0.005312 56 C YYX 0.000000 -0.000813 0.000000 0.000243 0.000000 57 C YYZ -0.005128 0.000000 -0.000343 0.000000 0.006557 58 C ZZX 0.000000 -0.001388 0.000000 0.007029 0.000000 59 C ZZY -0.015153 0.000000 0.003025 0.000000 -0.026682 60 C XYZ 0.000000 -0.001213 0.000000 -0.003442 0.000000 61 N 3 S 0.001520 0.031130 0.017572 0.007418 0.014309 62 N 3 S 0.005602 0.063808 0.034908 0.011676 0.047042 63 N 3 S -0.096863 -0.361399 -0.163798 0.038928 -0.720973 64 N 3 S 0.207406 0.610270 0.251387 -0.136349 1.543589 65 N 3 S -0.162635 -0.801007 -0.385815 0.017237 -1.421446 66 N 3 X -0.012431 0.117583 0.079806 -0.121709 -0.054440 67 N 3 Y -0.152455 -0.045599 0.063798 -0.058987 0.076892 68 N 3 Z -0.070084 0.035904 -0.142445 0.140840 0.010327 69 N 3 X -0.020772 -0.011890 0.002448 -0.031872 0.112213 70 N 3 Y -0.073852 -0.008416 0.005124 0.009995 0.073922 71 N 3 Z -0.047738 -0.004348 -0.010560 -0.019137 0.039708 72 N 3 X -0.046569 0.494288 0.349246 -0.607569 -1.457226 73 N 3 Y -0.342911 -0.183788 0.313849 -0.377723 0.305584 74 N 3 Z -0.161673 0.214889 -0.709451 0.874182 -0.342355 75 N 3 XX -0.046167 -0.166830 -0.060301 0.016881 -0.327212 76 N 3 YY -0.055149 -0.169385 -0.078768 0.021937 -0.349832 77 N 3 ZZ -0.038916 -0.161210 -0.082418 0.029377 -0.361160 78 N 3 XY 0.020261 0.000398 0.000852 -0.004763 -0.007532 79 N 3 XZ 0.007828 -0.002448 -0.007934 0.010480 0.014475 80 N 3 YZ 0.009755 -0.005955 0.003584 -0.007012 0.006283 81 N XXX 0.000675 0.014696 0.009609 -0.012525 -0.032369 82 N YYY -0.009624 -0.004949 0.007939 -0.009505 -0.003252 83 N ZZZ -0.003564 0.003347 -0.020409 0.022988 -0.009880 84 N XXY -0.003270 -0.002868 0.003877 -0.005206 -0.000129 85 N XXZ -0.000766 0.004180 -0.006975 0.011844 -0.000383 86 N YYX 0.000454 0.008046 0.004482 -0.005191 -0.017201 87 N YYZ 0.000364 0.001281 -0.008699 0.009330 -0.006221 88 N ZZX 0.001452 0.006808 0.005010 -0.006499 -0.015805 89 N ZZY -0.004085 -0.000352 0.004469 -0.004095 -0.001535 90 N XYZ 0.001999 0.000013 -0.000830 0.001524 0.000962 91 N 4 S 0.001520 -0.031130 0.017572 -0.007418 0.014309 92 N 4 S 0.005602 -0.063808 0.034908 -0.011676 0.047042 93 N 4 S -0.096863 0.361399 -0.163798 -0.038928 -0.720973 94 N 4 S 0.207406 -0.610270 0.251387 0.136349 1.543589 95 N 4 S -0.162635 0.801007 -0.385815 -0.017237 -1.421446 96 N 4 X 0.012431 0.117583 -0.079806 -0.121709 0.054440 97 N 4 Y -0.152455 0.045599 0.063798 0.058987 0.076892 98 N 4 Z -0.070084 -0.035904 -0.142445 -0.140840 0.010327 99 N 4 X 0.020772 -0.011890 -0.002448 -0.031872 -0.112213 100 N 4 Y -0.073852 0.008416 0.005124 -0.009995 0.073922 101 N 4 Z -0.047738 0.004348 -0.010560 0.019137 0.039708 102 N 4 X 0.046569 0.494288 -0.349246 -0.607569 1.457226 103 N 4 Y -0.342911 0.183788 0.313849 0.377723 0.305584 104 N 4 Z -0.161673 -0.214889 -0.709451 -0.874182 -0.342355 105 N 4 XX -0.046167 0.166830 -0.060301 -0.016881 -0.327212 106 N 4 YY -0.055149 0.169385 -0.078768 -0.021937 -0.349832 107 N 4 ZZ -0.038916 0.161210 -0.082418 -0.029377 -0.361160 108 N 4 XY -0.020261 0.000398 -0.000852 -0.004763 0.007532 109 N 4 XZ -0.007828 -0.002448 0.007934 0.010480 -0.014475 110 N 4 YZ 0.009755 0.005955 0.003584 0.007012 0.006283 111 N XXX -0.000675 0.014696 -0.009609 -0.012525 0.032369 112 N YYY -0.009624 0.004949 0.007939 0.009505 -0.003252 113 N ZZZ -0.003564 -0.003347 -0.020409 -0.022988 -0.009880 114 N XXY -0.003270 0.002868 0.003877 0.005206 -0.000129 115 N XXZ -0.000766 -0.004180 -0.006975 -0.011844 -0.000383 116 N YYX -0.000454 0.008046 -0.004482 -0.005191 0.017201 117 N YYZ 0.000364 -0.001281 -0.008699 -0.009330 -0.006221 118 N ZZX -0.001452 0.006808 -0.005010 -0.006499 0.015805 119 N ZZY -0.004085 0.000352 0.004469 0.004095 -0.001535 120 N XYZ -0.001999 0.000013 0.000830 0.001524 -0.000962 121 H 5 S -0.007746 0.015498 0.029860 -0.012894 0.008869 122 H 5 S -0.023319 -0.024129 0.069602 -0.108313 -0.098883 123 H 5 S 0.053328 1.171158 1.453443 -1.404844 -0.431952 124 H 5 X -0.002969 -0.018277 -0.022839 0.013367 -0.013358 125 H 5 Y -0.011754 -0.003021 0.000702 0.000611 0.006617 126 H 5 Z -0.002470 0.013701 0.009196 -0.008130 -0.012273 127 H 6 S -0.007746 -0.015498 0.029860 0.012894 0.008869 128 H 6 S -0.023319 0.024129 0.069602 0.108313 -0.098883 129 H 6 S 0.053328 -1.171158 1.453443 1.404844 -0.431952 130 H 6 X 0.002969 -0.018277 0.022839 0.013367 0.013358 131 H 6 Y -0.011754 0.003021 0.000702 -0.000611 0.006617 132 H 6 Z -0.002470 -0.013701 0.009196 0.008130 -0.012273 133 H 7 S -0.013746 0.030033 -0.006931 0.021201 -0.026341 134 H 7 S -0.044634 0.015718 -0.058791 0.067559 -0.140984 135 H 7 S 0.086555 1.088669 -1.009057 1.701147 -0.302559 136 H 7 X 0.001055 -0.001570 0.001972 -0.009554 -0.013125 137 H 7 Y -0.010582 0.009959 -0.005947 0.011117 0.003555 138 H 7 Z -0.009493 -0.017728 0.008501 -0.017492 -0.001797 139 H 8 S -0.013746 -0.030033 -0.006931 -0.021201 -0.026341 140 H 8 S -0.044634 -0.015718 -0.058791 -0.067559 -0.140984 141 H 8 S 0.086555 -1.088669 -1.009057 -1.701147 -0.302559 142 H 8 X -0.001055 -0.001570 -0.001972 -0.009554 0.013125 143 H 8 Y -0.010582 -0.009959 -0.005947 -0.011117 0.003555 144 H 8 Z -0.009493 0.017728 0.008501 0.017492 -0.001797 145 NI 9 S -0.000025 0.000000 0.000018 0.000000 -0.000233 146 NI 9 S -0.000046 0.000000 0.000027 0.000000 -0.000279 147 NI 9 S -0.000133 0.000000 0.000128 0.000000 -0.002065 148 NI 9 S -0.000089 0.000000 0.000088 0.000000 -0.001447 149 NI 9 S 0.000025 0.000000 0.000251 0.000000 -0.006684 150 NI 9 S 0.000542 0.000000 -0.000389 0.000000 0.005013 151 NI 9 S 0.000224 0.000000 -0.001149 0.000000 0.026565 152 NI 9 S -0.019925 0.000000 0.036893 0.000000 -0.597767 153 NI 9 S 0.092953 0.000000 -0.178527 0.000000 2.930241 154 NI 9 S -0.095752 0.000000 0.193497 0.000000 -3.135447 155 NI 9 X 0.000000 -0.000135 0.000000 -0.000066 0.000000 156 NI 9 Y 0.003534 0.000000 -0.000207 0.000000 0.000188 157 NI 9 Z -0.005065 0.000000 0.000610 0.000000 -0.000643 158 NI 9 X 0.000000 -0.000189 0.000000 -0.000087 0.000000 159 NI 9 Y 0.004949 0.000000 -0.000286 0.000000 0.000232 160 NI 9 Z -0.007094 0.000000 0.000842 0.000000 -0.000795 161 NI 9 X 0.000000 -0.000022 0.000000 -0.000024 0.000000 162 NI 9 Y 0.000573 0.000000 -0.000045 0.000000 0.000119 163 NI 9 Z -0.000806 0.000000 0.000132 0.000000 -0.000404 164 NI 9 X 0.000000 0.000300 0.000000 0.000184 0.000000 165 NI 9 Y -0.007884 0.000000 0.000493 0.000000 -0.000667 166 NI 9 Z 0.011243 0.000000 -0.001450 0.000000 0.002267 167 NI 9 X 0.000000 0.000824 0.000000 0.000299 0.000000 168 NI 9 Y -0.021799 0.000000 0.001203 0.000000 -0.000515 169 NI 9 Z 0.031211 0.000000 -0.003498 0.000000 0.001729 170 NI 9 X 0.000000 -0.000327 0.000000 0.000097 0.000000 171 NI 9 Y 0.009643 0.000000 -0.000395 0.000000 -0.001132 172 NI 9 Z -0.013410 0.000000 0.000943 0.000000 0.004091 173 NI 9 X 0.000000 0.000871 0.000000 -0.000181 0.000000 174 NI 9 Y -0.023914 0.000000 0.000958 0.000000 0.002831 175 NI 9 Z 0.034018 0.000000 -0.002540 0.000000 -0.009975 176 NI 9 X 0.000000 -0.005899 0.000000 -0.002137 0.000000 177 NI 9 Y 0.154350 0.000000 -0.008464 0.000000 0.003130 178 NI 9 Z -0.221689 0.000000 0.024868 0.000000 -0.010564 179 NI 9 XX -0.001953 0.000000 0.002482 0.000000 -0.048020 180 NI 9 YY -0.001950 0.000000 0.002560 0.000000 -0.048437 181 NI 9 ZZ -0.000959 0.000000 0.002260 0.000000 -0.046664 182 NI 9 XY 0.000000 -0.000004 0.000000 -0.000011 0.000000 183 NI 9 XZ 0.000000 0.000038 0.000000 0.000056 0.000000 184 NI 9 YZ -0.000328 0.000000 -0.000018 0.000000 -0.000014 185 NI 9 XX -0.009059 0.000000 0.016202 0.000000 -0.273680 186 NI 9 YY -0.009032 0.000000 0.016235 0.000000 -0.273811 187 NI 9 ZZ -0.008255 0.000000 0.015988 0.000000 -0.272212 188 NI 9 XY 0.000000 -0.000005 0.000000 -0.000011 0.000000 189 NI 9 XZ 0.000000 0.000033 0.000000 0.000052 0.000000 190 NI 9 YZ -0.000287 0.000000 0.000018 0.000000 -0.000221 191 NI 9 XX 0.024957 0.000000 -0.048765 0.000000 0.779952 192 NI 9 YY 0.024913 0.000000 -0.048705 0.000000 0.779228 193 NI 9 ZZ 0.023600 0.000000 -0.048283 0.000000 0.775530 194 NI 9 XY 0.000000 0.000012 0.000000 0.000027 0.000000 195 NI 9 XZ 0.000000 -0.000059 0.000000 -0.000109 0.000000 196 NI 9 YZ 0.000565 0.000000 -0.000192 0.000000 0.001867 ---------------------------------- properties for the U-B3LYP density ---------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -2780.9114005785 TWO ELECTRON ENERGY = 858.3937303056 NUCLEAR REPULSION ENERGY = 188.8876748118 ------------------ TOTAL ENERGY = -1733.6299954611 ELECTRON-ELECTRON POTENTIAL ENERGY = 858.3937303056 NUCLEUS-ELECTRON POTENTIAL ENERGY = -4511.5495870402 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 188.8876748118 ------------------ TOTAL POTENTIAL ENERGY = -3464.2681819228 TOTAL KINETIC ENERGY = 1730.6381864617 VIRIAL RATIO (V/T) = 2.0017287316 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL ALPHA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 9 1.000000 1.000000 1.000000 1.000000 1.000000 6 7 8 9 10 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.999732 0.000005 -0.000005 -0.000091 0.000000 2 0.000259 -0.000019 0.000169 0.999916 0.000000 3 0.000004 0.499913 0.499837 0.000067 0.000000 4 0.000004 0.499913 0.499837 0.000067 0.000000 5 0.000000 0.000049 0.000034 0.000011 0.000000 6 0.000000 0.000049 0.000034 0.000011 0.000000 7 0.000000 0.000046 0.000048 0.000009 0.000000 8 0.000000 0.000046 0.000048 0.000009 0.000000 9 0.000000 0.000000 0.000000 0.000000 1.000000 11 12 13 14 15 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.493414 0.206284 2 0.000000 0.000000 0.000000 0.313562 0.179640 3 0.000000 0.000000 0.000000 0.087393 0.257532 4 0.000000 0.000000 0.000000 0.087393 0.257532 5 0.000000 0.000000 0.000000 0.005676 0.018871 6 0.000000 0.000000 0.000000 0.005676 0.018871 7 0.000000 0.000000 0.000000 0.003443 0.030635 8 0.000000 0.000000 0.000000 0.003443 0.030635 9 1.000000 1.000000 1.000000 0.000000 0.000000 16 17 18 19 20 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.003588 0.046894 0.046578 0.061567 0.010606 2 0.112075 0.236876 0.197483 0.019921 0.099525 3 0.359529 0.263645 0.264900 0.287922 0.289670 4 0.359529 0.263645 0.264900 0.287922 0.289670 5 0.045826 0.061349 0.004244 0.071246 0.136220 6 0.045826 0.061349 0.004244 0.071246 0.136220 7 0.036814 0.033120 0.108825 0.100088 0.019045 8 0.036814 0.033120 0.108825 0.100088 0.019045 9 0.000000 0.000000 0.000000 0.000000 0.000000 21 22 23 24 25 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.240971 0.695787 0.082047 0.525618 0.741502 2 0.394108 0.196773 0.015481 0.023935 0.055013 3 0.180657 0.033090 0.442703 0.222490 0.087702 4 0.180657 0.033090 0.442703 0.222490 0.087702 5 0.000707 0.003674 0.003300 0.001009 0.002667 6 0.000707 0.003674 0.003300 0.001009 0.002667 7 0.001097 0.016953 0.005233 0.001724 0.011373 8 0.001097 0.016953 0.005233 0.001724 0.011373 9 0.000000 0.000006 0.000000 0.000000 0.000000 26 27 28 29 30 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.000000 0.000014 2 0.000000 0.000000 0.000000 0.000000 0.000012 3 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.999999 1.000000 1.000000 1.000000 0.999974 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL BETA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 9 1.000000 1.000000 1.000000 1.000000 1.000000 6 7 8 9 10 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.999732 0.000005 -0.000005 -0.000091 0.000000 2 0.000259 -0.000019 0.000169 0.999916 0.000000 3 0.000004 0.499913 0.499837 0.000067 0.000000 4 0.000004 0.499913 0.499837 0.000067 0.000000 5 0.000000 0.000049 0.000034 0.000011 0.000000 6 0.000000 0.000049 0.000034 0.000011 0.000000 7 0.000000 0.000046 0.000048 0.000009 0.000000 8 0.000000 0.000046 0.000048 0.000009 0.000000 9 0.000000 0.000000 0.000000 0.000000 1.000000 11 12 13 14 15 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.493414 0.206284 2 0.000000 0.000000 0.000000 0.313562 0.179640 3 0.000000 0.000000 0.000000 0.087393 0.257532 4 0.000000 0.000000 0.000000 0.087393 0.257532 5 0.000000 0.000000 0.000000 0.005676 0.018871 6 0.000000 0.000000 0.000000 0.005676 0.018871 7 0.000000 0.000000 0.000000 0.003443 0.030635 8 0.000000 0.000000 0.000000 0.003443 0.030635 9 1.000000 1.000000 1.000000 0.000000 0.000000 16 17 18 19 20 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.003588 0.046894 0.046578 0.061567 0.010606 2 0.112075 0.236876 0.197483 0.019921 0.099525 3 0.359529 0.263645 0.264900 0.287922 0.289670 4 0.359529 0.263645 0.264900 0.287922 0.289670 5 0.045826 0.061349 0.004244 0.071246 0.136220 6 0.045826 0.061349 0.004244 0.071246 0.136220 7 0.036814 0.033120 0.108825 0.100088 0.019045 8 0.036814 0.033120 0.108825 0.100088 0.019045 9 0.000000 0.000000 0.000000 0.000000 0.000000 21 22 23 24 25 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.240971 0.695787 0.082047 0.525618 0.741502 2 0.394108 0.196773 0.015481 0.023935 0.055013 3 0.180657 0.033090 0.442703 0.222490 0.087702 4 0.180657 0.033090 0.442703 0.222490 0.087702 5 0.000707 0.003674 0.003300 0.001009 0.002667 6 0.000707 0.003674 0.003300 0.001009 0.002667 7 0.001097 0.016953 0.005233 0.001724 0.011373 8 0.001097 0.016953 0.005233 0.001724 0.011373 9 0.000000 0.000006 0.000000 0.000000 0.000000 26 27 28 29 30 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.000000 0.000014 2 0.000000 0.000000 0.000000 0.000000 0.000012 3 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.999999 1.000000 1.000000 1.000000 0.999974 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 O 0.000000 0.000000 2 C 0.000000 0.000000 3 N 0.000000 0.000000 4 N 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 NI 0.000000 0.000000 ********* ALL ELECTRONS ******** ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.06490 1.04133 2 O 1 S 0.85886 0.81635 3 O 1 S 0.07823 0.31618 4 O 1 S 1.28242 0.38413 5 O 1 S 0.65179 0.39481 6 O 1 X 0.80489 0.58947 7 O 1 Y 0.66301 0.47966 8 O 1 Z 0.65724 0.45684 9 O 1 X 0.63399 0.44810 10 O 1 Y 0.52966 0.38251 11 O 1 Z 0.43600 0.36438 12 O 1 X 0.32920 0.30154 13 O 1 Y 0.26437 0.27374 14 O 1 Z 0.18586 0.23256 15 O 1 XX -0.05651 0.19088 16 O 1 YY -0.05218 0.19320 17 O 1 ZZ -0.03805 0.18608 18 O 1 XY 0.00050 0.00038 19 O 1 XZ 0.00274 0.00174 20 O 1 YZ 0.00474 0.00626 21 O XXX -0.00433 0.21064 22 O YYY -0.00101 0.17611 23 O ZZZ 0.01106 0.19789 24 O XXY -0.00172 0.07998 25 O XXZ -0.00199 0.07196 26 O YYX -0.00021 0.10016 27 O YYZ 0.00051 0.08172 28 O ZZX 0.00173 0.10124 29 O ZZY 0.00321 0.09853 30 O XYZ 0.00014 0.00027 31 C 2 S 1.11342 1.06260 32 C 2 S 0.81076 0.78755 33 C 2 S 0.13153 0.25254 34 C 2 S 0.78763 0.24290 35 C 2 S 0.09780 0.17058 36 C 2 X 0.53574 0.33063 37 C 2 Y 0.43581 0.28183 38 C 2 Z 0.56697 0.35783 39 C 2 X 0.29251 0.23463 40 C 2 Y 0.32208 0.23199 41 C 2 Z 0.24520 0.22492 42 C 2 X 0.03286 0.12641 43 C 2 Y 0.06544 0.12764 44 C 2 Z 0.04190 0.14696 45 C 2 XX 0.03160 0.14610 46 C 2 YY -0.00421 0.10641 47 C 2 ZZ 0.04832 0.17015 48 C 2 XY 0.02628 0.03732 49 C 2 XZ 0.06299 0.09147 50 C 2 YZ 0.02710 0.03957 51 C XXX 0.00103 0.15790 52 C YYY -0.00821 0.10478 53 C ZZZ 0.00644 0.17499 54 C XXY 0.00508 0.06859 55 C XXZ 0.00073 0.08492 56 C YYX -0.00490 0.05696 57 C YYZ -0.00417 0.05939 58 C ZZX 0.00870 0.10461 59 C ZZY 0.00912 0.08888 60 C XYZ 0.00390 0.01071 61 N 3 S 1.07748 1.04223 62 N 3 S 0.84459 0.80464 63 N 3 S 0.11431 0.27854 64 N 3 S 0.96333 0.30912 65 N 3 S 0.47922 0.26898 66 N 3 X 0.57265 0.39473 67 N 3 Y 0.69809 0.51019 68 N 3 Z 0.60372 0.42647 69 N 3 X 0.42732 0.31841 70 N 3 Y 0.58837 0.41852 71 N 3 Z 0.45844 0.35099 72 N 3 X 0.15567 0.18436 73 N 3 Y 0.36909 0.32089 74 N 3 Z 0.20072 0.22488 75 N 3 XX 0.00199 0.16465 76 N 3 YY -0.02253 0.14263 77 N 3 ZZ -0.00530 0.16273 78 N 3 XY 0.00140 0.00168 79 N 3 XZ 0.00609 0.01089 80 N 3 YZ 0.00360 0.00605 81 N XXX 0.00763 0.18247 82 N YYY -0.00817 0.19252 83 N ZZZ 0.00599 0.18286 84 N XXY 0.00507 0.09711 85 N XXZ 0.00552 0.09853 86 N YYX -0.00317 0.06549 87 N YYZ -0.00326 0.08400 88 N ZZX 0.00247 0.09079 89 N ZZY 0.00339 0.10800 90 N XYZ 0.00039 0.00101 91 N 4 S 1.07748 1.04223 92 N 4 S 0.84459 0.80464 93 N 4 S 0.11431 0.27854 94 N 4 S 0.96333 0.30912 95 N 4 S 0.47922 0.26898 96 N 4 X 0.57265 0.39473 97 N 4 Y 0.69809 0.51019 98 N 4 Z 0.60372 0.42647 99 N 4 X 0.42732 0.31841 100 N 4 Y 0.58837 0.41852 101 N 4 Z 0.45844 0.35099 102 N 4 X 0.15567 0.18436 103 N 4 Y 0.36909 0.32089 104 N 4 Z 0.20072 0.22488 105 N 4 XX 0.00199 0.16465 106 N 4 YY -0.02253 0.14263 107 N 4 ZZ -0.00530 0.16273 108 N 4 XY 0.00140 0.00168 109 N 4 XZ 0.00609 0.01089 110 N 4 YZ 0.00360 0.00605 111 N XXX 0.00763 0.18247 112 N YYY -0.00817 0.19252 113 N ZZZ 0.00599 0.18286 114 N XXY 0.00507 0.09711 115 N XXZ 0.00552 0.09853 116 N YYX -0.00317 0.06549 117 N YYZ -0.00326 0.08400 118 N ZZX 0.00247 0.09079 119 N ZZY 0.00339 0.10800 120 N XYZ 0.00039 0.00101 121 H 5 S 0.27589 0.23076 122 H 5 S 0.35691 0.30463 123 H 5 S 0.05187 0.12043 124 H 5 X 0.01013 0.01947 125 H 5 Y 0.00780 0.01599 126 H 5 Z 0.00716 0.01451 127 H 6 S 0.27589 0.23076 128 H 6 S 0.35691 0.30463 129 H 6 S 0.05187 0.12043 130 H 6 X 0.01013 0.01947 131 H 6 Y 0.00780 0.01599 132 H 6 Z 0.00716 0.01451 133 H 7 S 0.27835 0.23376 134 H 7 S 0.37822 0.31334 135 H 7 S 0.05450 0.12089 136 H 7 X 0.00389 0.00646 137 H 7 Y 0.01050 0.02288 138 H 7 Z 0.01145 0.02232 139 H 8 S 0.27835 0.23376 140 H 8 S 0.37822 0.31334 141 H 8 S 0.05450 0.12089 142 H 8 X 0.00389 0.00646 143 H 8 Y 0.01050 0.02288 144 H 8 Z 0.01145 0.02232 145 NI 9 S 0.30852 0.34764 146 NI 9 S 0.66437 0.70223 147 NI 9 S 0.76097 0.66684 148 NI 9 S 0.21840 0.39245 149 NI 9 S 0.97810 0.87676 150 NI 9 S 1.01385 0.94183 151 NI 9 S 1.02703 0.48295 152 NI 9 S 1.05353 0.44018 153 NI 9 S -4.58710 0.17276 154 NI 9 S 9.40395 0.26544 155 NI 9 X 0.68227 0.68830 156 NI 9 Y 0.68220 0.68827 157 NI 9 Z 0.68222 0.68828 158 NI 9 X 0.86355 0.84668 159 NI 9 Y 0.86346 0.84684 160 NI 9 Z 0.86349 0.84679 161 NI 9 X 0.46093 0.48938 162 NI 9 Y 0.46100 0.48965 163 NI 9 Z 0.46098 0.48956 164 NI 9 X 0.58301 0.58351 165 NI 9 Y 0.58564 0.58551 166 NI 9 Z 0.58476 0.58487 167 NI 9 X 1.02574 0.89382 168 NI 9 Y 1.02801 0.89461 169 NI 9 Z 1.02741 0.89443 170 NI 9 X 0.37290 0.42658 171 NI 9 Y 0.36782 0.42392 172 NI 9 Z 0.36945 0.42476 173 NI 9 X 0.01092 0.06641 174 NI 9 Y 0.01113 0.06586 175 NI 9 Z 0.01095 0.06600 176 NI 9 X 0.00067 0.00533 177 NI 9 Y 0.00075 0.00534 178 NI 9 Z 0.00088 0.00545 179 NI 9 XX 0.67592 1.02646 180 NI 9 YY 0.83929 0.98943 181 NI 9 ZZ 0.83211 1.05259 182 NI 9 XY 1.20172 1.15042 183 NI 9 XZ 1.19609 1.14499 184 NI 9 YZ 0.86096 0.82421 185 NI 9 XX 0.36469 0.37439 186 NI 9 YY 1.06125 0.50863 187 NI 9 ZZ 0.83071 0.48449 188 NI 9 XY 0.57594 0.63158 189 NI 9 XZ 0.57790 0.63356 190 NI 9 YZ 0.41617 0.45616 191 NI 9 XX -1.23678 0.17580 192 NI 9 YY -1.95901 0.36061 193 NI 9 ZZ -1.68948 0.29880 194 NI 9 XY 0.22234 0.21800 195 NI 9 XZ 0.22601 0.22144 196 NI 9 YZ 0.16234 0.15910 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 7.7872667 2 0.7275917 4.3686309 3 -0.1127539 0.3306510 6.7541846 4 -0.1127539 0.3306510 -0.1235163 6.7541846 5 0.0047019 -0.0179415 0.3565813 0.0065235 0.3832034 6 0.0047019 -0.0179415 0.0065235 0.3565813 -0.0002922 7 0.0051257 -0.0160960 0.3372953 0.0051393 -0.0229610 8 0.0051257 -0.0160960 0.0051393 0.3372953 -0.0000480 9 0.0000235 0.0000100 0.0000000 0.0000000 0.0000000 6 7 8 9 6 0.3832034 7 -0.0000480 0.4297645 8 -0.0229610 -0.0013158 0.4297645 9 0.0000000 0.0000000 0.0000000 27.9999257 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.309029 -0.309029 8.178648 -0.178648 2 C 5.689460 0.310540 6.081785 -0.081785 3 N 7.554105 -0.554105 7.444367 -0.444367 4 N 7.554105 -0.554105 7.444367 -0.444367 5 H 0.709767 0.290233 0.705803 0.294197 6 H 0.709767 0.290233 0.705803 0.294197 7 H 0.736904 0.263096 0.719653 0.280347 8 H 0.736904 0.263096 0.719653 0.280347 9 NI 27.999959 0.000041 27.999922 0.000078 ------------------------------- 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 1.218 2.049 2 3 1.377 1.109 2 4 1.377 1.109 3 5 1.004 0.895 3 7 1.004 0.901 4 6 1.004 0.895 4 8 1.004 0.901 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 2.183 2.183 0.000 2 C 4.291 4.291 0.000 3 N 2.958 2.958 0.000 4 N 2.958 2.958 0.000 5 H 0.926 0.926 0.000 6 H 0.926 0.926 0.000 7 H 0.930 0.930 0.000 8 H 0.930 0.930 0.000 9 NI 0.000 0.000 0.000 ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- 1 O 8.0 0.0000000 2 C 6.0 0.0000000 3 N 7.0 0.0000000 4 N 7.0 0.0000000 5 H 1.0 0.0000000 6 H 1.0 0.0000000 7 H 1.0 0.0000000 8 H 1.0 0.0000000 9 NI 28.0 0.0000019 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 1.253676 5.568400 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 2.526840 -3.802283 4.565334 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.13 , TOTAL = 12345.1 SECONDS ( 205.8 MIN) WALL CLOCK TIME: STEP = 0.15 , TOTAL = 12403.4 SECONDS ( 206.7 MIN) CPU UTILIZATION: STEP = 85.65%, TOTAL = 99.53% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 12345.1 SECONDS ( 205.8 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 12403.4 SECONDS ( 206.7 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.53% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -1733.6299954611 9.593768733E-23 1.503868581E-04 1.028952089E-04-4.011612774E-23-1.442886012E-04 -6.410035426E-05 1.116500141E-07 9.553954199E-07 4.205545102E-07-1.116500141E-07 9.553954199E-07 4.205545102E-07 1.007916313E-06-4.025411505E-06-2.779854310E-06 -1.007916313E-06-4.025411505E-06-2.779854310E-06-3.754772570E-06 9.123523948E-06 1.846853774E-07 3.754772570E-06 9.123523948E-06 1.846853774E-07 1.259221043E-22 -1.820527260E-05-3.444562576E-05 -4.515083418E-15 2.526839603E+00-3.802282935E+00 ......END OF GEOMETRY SEARCH...... CPU TIME: STEP = 0.00 , TOTAL = 12345.1 SECONDS ( 205.8 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 12403.4 SECONDS ( 206.7 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.53% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 170.91000 COORD 2= 0.00000 HAS ENERGY VALUE -1733.6299954611 O 0.00000 1.07581 0.69067 C 0.00000 1.53211 -0.43837 N -1.16163 1.78383 -1.13398 N 1.16163 1.78383 -1.13398 H -2.01573 1.70529 -0.61161 H 2.01573 1.70529 -0.61161 H -1.18218 2.30622 -1.99129 H 1.18218 2.30622 -1.99129 NI 0.00000 -0.26538 6.53885 ---------------------------------- ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 1 NUMBER OF BONDS 8 NUMBER OF ANGLES KEPT 10 NUMBER OF ANGLES DELETED 0 NUMBER OF TORSIONS KEPT 6 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 4 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 0 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 NUMBER OF CONSTRAINED COORD. 2 TOTAL NUMBER OF PRIMITIVES 28 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 2 2 1 9 2 1 1 9 3 1 1 2 4 1 2 3 5 1 2 4 6 1 3 5 7 1 3 7 8 1 4 6 9 1 4 8 10 2 1 2 3 11 2 1 2 4 12 2 2 3 5 13 2 2 3 7 14 2 2 4 6 15 2 2 4 8 16 2 3 2 4 17 2 5 3 7 18 2 6 4 8 19 3 1 2 3 5 20 3 1 2 4 6 21 3 3 2 1 9 22 3 3 2 4 8 23 3 4 2 1 9 24 3 4 2 3 7 25 4 1 2 3 7 26 4 1 2 4 8 27 4 3 2 4 6 28 4 4 2 3 5 ** GEOMETRY CONSTRAINTS ARE BEING APPLIED. ** TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00731000 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000965 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 WARNING: ANGLE 2 1 9 HAS BEEN DELETED ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- NUMBER OF USER SPECIFIED BONDS 1 NUMBER OF BONDS 12 NUMBER OF ANGLES KEPT 10 NUMBER OF ANGLES DELETED 1 NUMBER OF TORSIONS KEPT 4 NUMBER OF TORSIONS DELETED 0 NUMBER OF OUT OF PLANE BENDS KEPT 6 NUMBER OF OUT OF PLANE BENDS DELETED 0 NUMBER OF GENERATED PSEUDOBONDS 4 NUMBER OF EXTRA COORD. 0 NUMBER OF EXTRA COORD. FOR CONSTRAINTS 1 NUMBER OF CONSTRAINED COORD. 2 TOTAL NUMBER OF PRIMITIVES 32 ----------------------------------------------- --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 2 2 1 9 2 1 1 9 3 1 1 2 4 1 1 3 5 1 1 4 6 1 2 3 7 1 2 4 8 1 3 5 9 1 3 7 10 1 3 9 11 1 4 6 12 1 4 8 13 1 4 9 14 2 1 2 3 15 2 1 2 4 16 2 2 3 5 17 2 2 3 7 18 2 2 4 6 19 2 2 4 8 20 2 3 2 4 21 2 5 3 7 22 2 6 4 8 23 3 1 2 3 5 24 3 1 2 4 6 25 3 3 2 4 8 26 3 4 2 3 7 27 4 1 2 3 7 28 4 1 2 4 8 29 4 3 2 4 6 30 4 4 2 3 5 31 4 9 1 2 3 32 4 9 1 2 4 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- ** GEOMETRY CONSTRAINTS ARE BEING APPLIED. ** TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 1.00041017 OBTAINING INITIAL HESSIAN, HESS=GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 200 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 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 = 50 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 1NSERCH= 0 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 1.2450188636 0.7388252191 C 6.0 0.0000000000 1.5565752791 -0.4384021514 N 7.0 1.1616269670 1.7193334769 -1.1600324524 H 1.0 2.0157339419 1.7067262461 -0.6319362208 H 1.0 1.1821801926 2.1304298847 -2.0759340849 NI 28.0 0.0000000000 -0.2799224935 6.5418032354 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 1.2450188636 0.7388252191 C 6.0 0.0000000000 1.5565752791 -0.4384021514 N 7.0 -1.1616269670 1.7193334769 -1.1600324524 N 7.0 1.1616269670 1.7193334769 -1.1600324524 H 1.0 -2.0157339419 1.7067262461 -0.6319362208 H 1.0 2.0157339419 1.7067262461 -0.6319362208 H 1.0 -1.1821801926 2.1304298847 -2.0759340849 H 1.0 1.1821801926 2.1304298847 -2.0759340849 NI 28.0 0.0000000000 -0.2799224935 6.5418032354 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 3.1398473 179.8999999 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3012267 1.2177568 4 STRETCH 1 3 4.3009483 2.2759640 5 STRETCH 1 4 4.3009483 2.2759640 6 STRETCH 2 3 2.6024880 1.3771775 7 STRETCH 2 4 2.6024880 1.3771775 8 STRETCH 3 5 1.8977811 1.0042626 9 STRETCH 3 7 1.8975507 1.0041407 10 STRETCH 3 9 15.1961084 8.0414349 11 STRETCH 4 6 1.8977811 1.0042626 12 STRETCH 4 8 1.8975507 1.0041407 13 STRETCH 4 9 15.1961084 8.0414349 14 BEND 1 2 3 2.1374231 122.4653208 15 BEND 1 2 4 2.1374231 122.4653208 16 BEND 2 3 5 2.0267739 116.1255890 17 BEND 2 3 7 2.1455108 122.9287162 18 BEND 2 4 6 2.0267739 116.1255890 19 BEND 2 4 8 2.1455108 122.9287162 20 BEND 3 2 4 2.0074727 115.0197143 21 BEND 5 3 7 2.0571173 117.8641409 22 BEND 6 4 8 2.0571173 117.8641409 23 TORSION 1 2 3 5 0.1592068 9.1218775 24 TORSION 1 2 4 6 -0.1592068 -9.1218775 25 TORSION 3 2 4 8 0.2389851 13.6928369 26 TORSION 4 2 3 7 -0.2389851 -13.6928369 27 PLA.BEND 1 2 3 7 -0.1644369 -9.4215409 28 PLA.BEND 1 2 4 8 0.1644369 9.4215409 29 PLA.BEND 3 2 4 6 -0.1046008 -5.9931848 30 PLA.BEND 4 2 3 5 0.1046008 5.9931848 31 PLA.BEND 9 1 2 3 0.0017448 0.0999725 32 PLA.BEND 9 1 2 4 -0.0017448 -0.0999725 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.05 , TOTAL = 12345.2 SECONDS ( 205.8 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 12403.4 SECONDS ( 206.7 MIN) CPU UTILIZATION: STEP = 114.98%, TOTAL = 99.53% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 30867463 6176 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.00 , TOTAL = 12352.2 SECONDS ( 205.9 MIN) WALL CLOCK TIME: STEP = 7.70 , TOTAL = 12411.1 SECONDS ( 206.9 MIN) CPU UTILIZATION: STEP = 90.93%, TOTAL = 99.53% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.610165808 -1733.610165808 0.055752069 0.039111635 2 1 -1733.629647487 -0.019481679 0.016471427 0.006457548 3 2 -1733.629884810 -0.000237323 0.065633315 0.002556530 4 3 -1733.629941990 -0.000057181 0.194781722 0.002518911 5 4 -1733.629963940 -0.000021950 0.465522854 0.000470429 6 5 -1733.629964391 -0.000000452 0.401957006 0.001131592 7 6 -1733.629965330 -0.000000938 0.029178958 0.000399761 8 7 -1733.629965561 -0.000000232 0.041898145 0.000112486 9 8 -1733.629965573 -0.000000012 0.005256878 0.000015259 10 9 -1733.629965575 -0.000000001 0.008481073 0.000010063 11 10 -1733.629965576 -0.000000001 0.003992995 0.000005100 12 11 -1733.629965576 0.000000000 0.002385101 0.000005716 13 12 -1733.629965576 0.000000000 0.002535475 0.000007671 14 13 -1733.629965576 0.000000000 0.005310347 0.000006805 15 14 -1733.629965577 0.000000000 0.009955602 0.000005805 16 15 -1733.629965578 -0.000000001 0.005523008 0.000006827 17 16 -1733.629965579 -0.000000001 0.002565281 0.000002845 18 17 -1733.629965580 -0.000000001 0.000638938 0.000002575 19 18 -1733.629965580 0.000000000 0.000431113 0.000002771 20 19 -1733.629965580 0.000000000 0.000738519 0.000003167 21 20 -1733.629965580 0.000000000 0.000359558 0.000002504 22 21 -1733.629965579 0.000000000 0.000169869 0.000002596 23 22 -1733.629965579 0.000000000 0.000141803 0.000002634 24 23 -1733.629965579 0.000000000 0.000904797 0.000002641 25 24 -1733.629965579 0.000000000 0.000835052 0.000002605 26 25 -1733.629965579 0.000000000 0.002170854 0.000002620 27 26 -1733.629965579 0.000000000 0.002062375 0.000002667 28 27 -1733.629965580 -0.000000001 0.001130128 0.000002601 29 28 -1733.629965581 -0.000000001 0.000802534 0.000002369 30 29 -1733.629965581 -0.000000001 0.000697444 0.000002125 31 30 -1733.629965582 0.000000000 0.001582860 0.000002076 32 31 -1733.629965582 0.000000000 0.000864576 0.000002224 33 32 -1733.629965582 0.000000000 0.000239272 0.000002020 34 33 -1733.629965582 0.000000000 0.000183530 0.000002016 35 34 -1733.629965582 0.000000000 0.000325123 0.000002010 36 35 -1733.629965582 0.000000000 0.000065342 0.000002016 37 36 -1733.629965582 0.000000000 0.000629610 0.000002029 38 37 -1733.629965582 0.000000000 0.000136805 0.000002013 39 38 -1733.629965582 0.000000000 0.000620922 0.000002005 40 39 -1733.629965582 0.000000000 0.000766659 0.000002014 41 40 -1733.629965582 0.000000000 0.000863178 0.000002294 42 41 -1733.629965582 0.000000000 0.002410523 0.000002228 43 42 -1733.629965582 0.000000000 0.000959946 0.000002219 44 43 -1733.629965582 0.000000000 0.001529349 0.000002235 45 44 -1733.629965582 0.000000000 0.001437549 0.000002175 46 45 -1733.629965582 0.000000000 0.000383561 0.000001993 47 46 -1733.629965582 0.000000000 0.000462516 0.000001989 48 47 -1733.629965582 0.000000000 0.000105285 0.000002088 49 48 -1733.629965582 0.000000000 0.000599010 0.000002103 50 49 -1733.629965581 0.000000000 0.000087269 0.000002002 51 50 -1733.629965581 0.000000000 0.000674675 0.000001980 52 51 -1733.629965582 0.000000000 0.001105690 0.000002030 53 52 -1733.629965583 -0.000000001 0.001184796 0.000001975 54 53 -1733.629965583 -0.000000001 0.000358252 0.000001965 55 54 -1733.629965584 0.000000000 0.000405286 0.000001870 56 55 -1733.629965584 0.000000000 0.001809677 0.000001901 57 56 -1733.629965584 0.000000000 0.001514910 0.000001847 58 57 -1733.629965584 0.000000000 0.001758709 0.000001915 59 58 -1733.629965585 -0.000000001 0.000784952 0.000001939 60 59 -1733.629965585 0.000000001 0.004164535 0.000001827 61 60 -1733.629965587 -0.000000002 0.001216897 0.000002778 62 61 -1733.629965588 -0.000000001 0.000969671 0.000001718 63 62 -1733.629965588 0.000000000 0.000612112 0.000001922 64 63 -1733.629965588 0.000000000 0.000335262 0.000001948 65 64 -1733.629965588 0.000000000 0.000321024 0.000001842 66 65 -1733.629965588 0.000000000 0.000892897 0.000001914 67 66 -1733.629965588 0.000000000 0.000291727 0.000001885 68 67 -1733.629965587 0.000000000 0.000477787 0.000001811 69 68 -1733.629965587 0.000000000 0.000619096 0.000001839 70 69 -1733.629965587 0.000000000 0.000505140 0.000001987 71 70 -1733.629965588 0.000000000 0.001058868 0.000002104 72 71 -1733.629965588 -0.000000001 0.000773988 0.000002385 73 72 -1733.629965588 0.000000000 0.001340894 0.000002342 74 73 -1733.629965588 0.000000000 0.000842857 0.000002201 75 74 -1733.629965588 0.000000000 0.000342675 0.000002181 76 75 -1733.629965588 0.000000000 0.000673833 0.000002018 77 76 -1733.629965588 0.000000000 0.001041656 0.000001552 78 77 -1733.629965588 0.000000000 0.000862143 0.000001361 79 78 -1733.629965589 0.000000000 0.003677387 0.000001351 80 79 -1733.629965589 0.000000000 0.001473506 0.000001341 81 80 -1733.629965589 0.000000000 0.000850597 0.000001365 82 81 -1733.629965589 0.000000000 0.000692342 0.000001564 83 82 -1733.629965589 0.000000000 0.000805240 0.000001149 84 83 -1733.629965589 0.000000000 0.000324127 0.000001146 85 84 -1733.629965589 0.000000000 0.000165565 0.000001139 86 85 -1733.629965589 0.000000000 0.000209394 0.000001186 87 86 -1733.629965589 0.000000000 0.000077468 0.000001203 88 87 -1733.629965589 0.000000000 0.000293719 0.000001359 89 88 -1733.629965589 0.000000000 0.000845498 0.000001308 90 89 -1733.629965589 0.000000000 0.000947920 0.000001248 91 90 -1733.629965589 0.000000000 0.000251164 0.000001251 92 91 -1733.629965589 0.000000000 0.000753999 0.000001267 93 92 -1733.629965589 0.000000000 0.000681448 0.000001214 94 93 -1733.629965589 0.000000000 0.000370532 0.000001380 95 94 -1733.629965589 0.000000000 0.000579665 0.000001231 96 95 -1733.629965589 0.000000000 0.000761886 0.000001314 97 96 -1733.629965590 0.000000000 0.000636329 0.000001388 98 97 -1733.629965589 0.000000000 0.001083615 0.000001352 99 98 -1733.629965590 0.000000000 0.000568771 0.000001455 100 99 -1733.629965590 0.000000000 0.001400157 0.000001356 101100 -1733.629965590 0.000000000 0.002140101 0.000001751 102101 -1733.629965590 0.000000000 0.001505542 0.000001633 103102 -1733.629965590 0.000000000 0.000500126 0.000001368 104103 -1733.629965590 0.000000000 0.001199380 0.000001393 105104 -1733.629965591 0.000000000 0.002554732 0.000001684 106105 -1733.629965591 -0.000000001 0.001549507 0.000002507 107106 -1733.629965592 0.000000000 0.000827980 0.000001933 108107 -1733.629965592 0.000000000 0.001280045 0.000001612 109108 -1733.629965592 0.000000000 0.001547903 0.000001965 110109 -1733.629965592 0.000000000 0.001493810 0.000001526 111110 -1733.629965591 0.000000000 0.001514005 0.000001927 112111 -1733.629965591 0.000000000 0.000381974 0.000001904 113112 -1733.629965591 0.000000000 0.000748850 0.000001267 114113 -1733.629965591 0.000000000 0.000733106 0.000001539 115114 -1733.629965591 0.000000000 0.001312927 0.000001424 116115 -1733.629965592 0.000000000 0.003617195 0.000001599 117116 -1733.629965592 -0.000000001 0.001715213 0.000002998 118117 -1733.629965592 0.000000000 0.001519194 0.000001919 119118 -1733.629965592 0.000000000 0.001655255 0.000001692 120119 -1733.629965592 0.000000000 0.000890649 0.000000843 121120 -1733.629965592 0.000000000 0.000229853 0.000000629 122121 -1733.629965592 0.000000000 0.000818525 0.000000709 123122 -1733.629965592 0.000000000 0.000326599 0.000001161 124123 -1733.629965592 0.000000000 0.000267651 0.000000737 125124 -1733.629965592 0.000000000 0.000046190 0.000000804 126125 -1733.629965592 0.000000000 0.001242559 0.000000746 127126 -1733.629965592 0.000000000 0.001292374 0.000001105 128127 -1733.629965592 0.000000000 0.000893970 0.000001162 129128 -1733.629965592 0.000000000 0.001212550 0.000000756 130129 -1733.629965592 0.000000000 0.001332691 0.000000552 131130 -1733.629965592 0.000000000 0.001755444 0.000001028 132131 -1733.629965593 0.000000000 0.000252241 0.000001396 133132 -1733.629965593 0.000000000 0.000253994 0.000000499 134133 -1733.629965593 0.000000000 0.000433170 0.000000486 135134 -1733.629965593 0.000000000 0.000481135 0.000000504 136135 -1733.629965593 0.000000000 0.000613579 0.000000437 137136 -1733.629965593 0.000000000 0.000250286 0.000000333 138137 -1733.629965593 0.000000000 0.000469379 0.000000390 139138 -1733.629965593 0.000000000 0.000572489 0.000000538 140139 -1733.629965593 0.000000000 0.000320957 0.000000460 141140 -1733.629965593 0.000000000 0.000341089 0.000000486 142141 -1733.629965593 0.000000000 0.000157095 0.000000306 143142 -1733.629965593 0.000000000 0.000118202 0.000000245 144143 -1733.629965593 0.000000000 0.000279826 0.000000184 145144 -1733.629965593 0.000000000 0.000129881 0.000000179 146145 -1733.629965593 0.000000000 0.000369850 0.000000173 147146 -1733.629965593 0.000000000 0.000027374 0.000000272 148147 -1733.629965593 0.000000000 0.000173278 0.000000161 149148 -1733.629965593 0.000000000 0.000549496 0.000000237 150149 -1733.629965593 0.000000000 0.000222029 0.000000466 151150 -1733.629965593 0.000000000 0.000346451 0.000000221 152151 -1733.629965593 0.000000000 0.000345355 0.000000267 153152 -1733.629965593 0.000000000 0.000158548 0.000000291 154153 -1733.629965593 0.000000000 0.000059325 0.000000124 155154 -1733.629965593 0.000000000 0.000025465 0.000000058 156155 -1733.629965593 0.000000000 0.000003981 0.000000052 157156 -1733.629965593 0.000000000 0.000073715 0.000000058 158157 -1733.629965593 0.000000000 0.000053892 0.000000056 159158 -1733.629965593 0.000000000 0.000050870 0.000000042 160159 -1733.629965593 0.000000000 0.000016424 0.000000046 161160 -1733.629965593 0.000000000 0.000069839 0.000000047 162161 -1733.629965593 0.000000000 0.000031934 0.000000066 163162 -1733.629965593 0.000000000 0.000040778 0.000000051 164163 -1733.629965593 0.000000000 0.000028728 0.000000059 165164 -1733.629965593 0.000000000 0.000067520 0.000000060 166165 -1733.629965593 0.000000000 0.000019757 0.000000102 167166 -1733.629965593 0.000000000 0.000040558 0.000000061 168167 -1733.629965593 0.000000000 0.000023079 0.000000056 169168 -1733.629965593 0.000000000 0.000043883 0.000000054 170169 -1733.629965593 0.000000000 0.000023824 0.000000057 171170 -1733.629965593 0.000000000 0.000013923 0.000000046 172171 -1733.629965593 0.000000000 0.000046032 0.000000046 173172 -1733.629965593 0.000000000 0.000025953 0.000000068 174173 -1733.629965593 0.000000000 0.000015672 0.000000045 175174 -1733.629965593 0.000000000 0.000026955 0.000000040 176175 -1733.629965593 0.000000000 0.000087361 0.000000043 177176 -1733.629965593 0.000000000 0.000030407 0.000000093 178177 -1733.629965593 0.000000000 0.000019067 0.000000032 179178 -1733.629965593 0.000000000 0.000028756 0.000000040 180179 -1733.629965593 0.000000000 0.000011222 0.000000050 181180 -1733.629965593 0.000000000 0.000014883 0.000000034 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 485.5 SECONDS ( 2.7 SEC/ITER) OF THE ABOVE TIME, DFT PART= 316.0 SECONDS ( 1.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 13.5 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6299655928 AFTER 181 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7302012872 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000388525 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 499.06 , TOTAL = 12851.3 SECONDS ( 214.2 MIN) WALL CLOCK TIME: STEP = 538.78 , TOTAL = 12949.9 SECONDS ( 215.8 MIN) CPU UTILIZATION: STEP = 92.63%, TOTAL = 99.24% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.77 , TOTAL = 12854.0 SECONDS ( 214.2 MIN) WALL CLOCK TIME: STEP = 3.26 , TOTAL = 12953.1 SECONDS ( 215.9 MIN) CPU UTILIZATION: STEP = 84.87%, TOTAL = 99.23% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 12.00 , TOTAL = 12866.0 SECONDS ( 214.4 MIN) WALL CLOCK TIME: STEP = 11.66 , TOTAL = 12964.8 SECONDS ( 216.1 MIN) CPU UTILIZATION: STEP = 102.88%, TOTAL = 99.24% NSERCH= 0 ENERGY= -1733.6299656 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0001330 0.0001428 2 C 6.0 0.0000000 -0.0001856 -0.0000696 3 N 7.0 -0.0000162 0.0000058 -0.0000485 4 N 7.0 0.0000162 0.0000058 -0.0000485 5 H 1.0 -0.0000076 -0.0000002 -0.0000055 6 H 1.0 0.0000076 -0.0000002 -0.0000055 7 H 1.0 0.0000191 0.0000218 0.0000389 8 H 1.0 -0.0000191 0.0000218 0.0000389 9 NI 28.0 0.0000000 -0.0000022 -0.0000430 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 179.8999999 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. -1.5324882 -0.0000699 4 SYM.CRD. 0.0000000 0.0000000 5 SYM.CRD. -1.7449156 0.0000135 6 SYM.CRD. -0.0570377 -0.0001114 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.1006265 -0.0000096 10 SYM.CRD. 0.0000000 0.0000000 11 SYM.CRD. -0.8679567 0.0000169 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. -5.6814067 0.0000196 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 4.2587937 0.0000212 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -2.4607190 -0.0000145 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.8864839 0.0000018 21 SYM.CRD. -7.3165810 -0.0000316 MAXIMUM GRADIENT = 0.0001114 RMS GRADIENT = 0.0000308 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.001099 RADIUS OF STEP TAKEN= 0.00110 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00002007 CPU TIME: STEP = 0.00 , TOTAL = 12866.0 SECONDS ( 214.4 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 12964.8 SECONDS ( 216.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.24% 1NSERCH= 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 1.2450857877 0.7387549241 C 6.0 0.0000000000 1.5566120531 -0.4383177871 N 7.0 1.1617162837 1.7192752691 -1.1598848819 H 1.0 2.0156482452 1.7064359912 -0.6315350148 H 1.0 1.1825525908 2.1302829869 -2.0759344800 NI 28.0 0.0000000000 -0.2799052400 6.5417198874 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 1.2450857877 0.7387549241 C 6.0 0.0000000000 1.5566120531 -0.4383177871 N 7.0 -1.1617162837 1.7192752691 -1.1598848819 N 7.0 1.1617162837 1.7192752691 -1.1598848819 H 1.0 -2.0156482452 1.7064359912 -0.6315350148 H 1.0 2.0156482452 1.7064359912 -0.6315350148 H 1.0 -1.1825525908 2.1302829869 -2.0759344800 H 1.0 1.1825525908 2.1302829869 -2.0759344800 NI 28.0 0.0000000000 -0.2799052400 6.5417198874 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 3.1398473 179.8999999 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3009296 1.2175996 4 STRETCH 1 3 4.3006417 2.2758017 5 STRETCH 1 4 4.3006417 2.2758017 6 STRETCH 2 3 2.6025466 1.3772085 7 STRETCH 2 4 2.6025466 1.3772085 8 STRETCH 3 5 1.8977575 1.0042501 9 STRETCH 3 7 1.8977482 1.0042452 10 STRETCH 3 9 15.1956794 8.0412078 11 STRETCH 4 6 1.8977575 1.0042501 12 STRETCH 4 8 1.8977482 1.0042452 13 STRETCH 4 9 15.1956794 8.0412078 14 BEND 1 2 3 2.1373350 122.4602777 15 BEND 1 2 4 2.1373350 122.4602777 16 BEND 2 3 5 2.0265167 116.1108548 17 BEND 2 3 7 2.1457098 122.9401156 18 BEND 2 4 6 2.0265167 116.1108548 19 BEND 2 4 8 2.1457098 122.9401156 20 BEND 3 2 4 2.0076435 115.0294999 21 BEND 5 3 7 2.0572558 117.8720721 22 BEND 6 4 8 2.0572558 117.8720721 23 TORSION 1 2 3 5 0.1590755 9.1143563 24 TORSION 1 2 4 6 -0.1590755 -9.1143563 25 TORSION 3 2 4 8 0.2389737 13.6921821 26 TORSION 4 2 3 7 -0.2389737 -13.6921821 27 PLA.BEND 1 2 3 7 -0.1643243 -9.4150863 28 PLA.BEND 1 2 4 8 0.1643243 9.4150863 29 PLA.BEND 3 2 4 6 -0.1043524 -5.9789549 30 PLA.BEND 4 2 3 5 0.1043524 5.9789549 31 PLA.BEND 9 1 2 3 0.0017448 0.0999724 32 PLA.BEND 9 1 2 4 -0.0017448 -0.0999724 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2175996 * 2.2758017 * 2.2758017 * 2 C 1.2175996 * 0.0000000 1.3772085 * 1.3772085 * 3 N 2.2758017 * 1.3772085 * 0.0000000 2.3234326 * 4 N 2.2758017 * 1.3772085 * 2.3234326 * 0.0000000 5 H 2.4806000 * 2.0304231 * 1.0042501 * 3.2210191 6 H 2.4806000 * 2.0304231 * 3.2210191 1.0042501 * 7 H 3.1787547 2.0998375 * 1.0042452 * 2.5502296 * 8 H 3.1787547 2.0998375 * 2.5502296 * 1.0042452 * 9 NI 6.0000000 7.2175981 8.0412078 8.0412078 H H H H 1 O 2.4806000 * 2.4806000 * 3.1787547 3.1787547 2 C 2.0304231 * 2.0304231 * 2.0998375 * 2.0998375 * 3 N 1.0042501 * 3.2210191 1.0042452 * 2.5502296 * 4 N 3.2210191 1.0042501 * 2.5502296 * 1.0042452 * 5 H 0.0000000 4.0312965 1.7204605 * 3.5347453 6 H 4.0312965 0.0000000 3.5347453 1.7204605 * 7 H 1.7204605 * 3.5347453 0.0000000 2.3651052 * 8 H 3.5347453 1.7204605 * 2.3651052 * 0.0000000 9 NI 7.7112888 7.7112888 9.0261512 9.0261512 NI 1 O 6.0000000 2 C 7.2175981 3 N 8.0412078 4 N 8.0412078 5 H 7.7112888 6 H 7.7112888 7 H 9.0261512 8 H 9.0261512 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 12866.0 SECONDS ( 214.4 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 12964.8 SECONDS ( 216.1 MIN) CPU UTILIZATION: STEP = 100.19%, TOTAL = 99.24% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 30868503 6177 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.19 , TOTAL = 12873.2 SECONDS ( 214.6 MIN) WALL CLOCK TIME: STEP = 8.30 , TOTAL = 12973.1 SECONDS ( 216.2 MIN) CPU UTILIZATION: STEP = 86.62%, TOTAL = 99.23% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.629965526 -1733.629965526 0.000613682 0.000074229 2 1 -1733.629965586 -0.000000061 0.000180590 0.000029645 3 2 -1733.629965592 -0.000000006 0.000653348 0.000007051 4 3 -1733.629965592 0.000000000 0.001623976 0.000006882 5 4 -1733.629965592 0.000000000 0.002984445 0.000003706 6 5 -1733.629965592 0.000000000 0.001407177 0.000006741 7 6 -1733.629965592 0.000000000 0.001487256 0.000000731 8 7 -1733.629965592 0.000000000 0.000243457 0.000000617 9 8 -1733.629965592 0.000000000 0.000067691 0.000000859 10 9 -1733.629965592 0.000000000 0.000672606 0.000000949 11 10 -1733.629965592 0.000000000 0.001214586 0.000002242 12 11 -1733.629965592 0.000000000 0.000805027 0.000003021 13 12 -1733.629965592 0.000000000 0.000124067 0.000002111 14 13 -1733.629965592 0.000000000 0.000064231 0.000001825 15 14 -1733.629965592 0.000000000 0.000048225 0.000001679 16 15 -1733.629965592 0.000000000 0.000296653 0.000001682 17 16 -1733.629965592 0.000000000 0.000351811 0.000001481 18 17 -1733.629965592 0.000000000 0.000247727 0.000000536 19 18 -1733.629965592 0.000000000 0.000153858 0.000000123 20 19 -1733.629965592 0.000000000 0.000035996 0.000000087 21 20 -1733.629965592 0.000000000 0.000026329 0.000000123 22 21 -1733.629965592 0.000000000 0.000067052 0.000000120 23 22 -1733.629965592 0.000000000 0.000007421 0.000000081 24 23 -1733.629965592 0.000000000 0.000034060 0.000000049 25 24 -1733.629965592 0.000000000 0.000014114 0.000000064 26 25 -1733.629965592 0.000000000 0.000035871 0.000000068 27 26 -1733.629965592 0.000000000 0.000009791 0.000000068 28 27 -1733.629965592 0.000000000 0.000012217 0.000000071 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 74.4 SECONDS ( 2.7 SEC/ITER) OF THE ABOVE TIME, DFT PART= 48.3 SECONDS ( 1.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 2.2 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6299655924 AFTER 28 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7302168815 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000391276 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 76.66 , TOTAL = 12949.9 SECONDS ( 215.8 MIN) WALL CLOCK TIME: STEP = 84.15 , TOTAL = 13057.3 SECONDS ( 217.6 MIN) CPU UTILIZATION: STEP = 91.10%, TOTAL = 99.18% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.03 , TOTAL = 12952.9 SECONDS ( 215.9 MIN) WALL CLOCK TIME: STEP = 3.26 , TOTAL = 13060.6 SECONDS ( 217.7 MIN) CPU UTILIZATION: STEP = 92.93%, TOTAL = 99.18% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 11.75 , TOTAL = 12964.7 SECONDS ( 216.1 MIN) WALL CLOCK TIME: STEP = 11.66 , TOTAL = 13072.2 SECONDS ( 217.9 MIN) CPU UTILIZATION: STEP = 100.76%, TOTAL = 99.18% NSERCH= 1 ENERGY= -1733.6299656 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0001858 -0.0000897 2 C 6.0 0.0000000 -0.0002230 0.0001630 3 N 7.0 -0.0000490 -0.0000301 0.0000309 4 N 7.0 0.0000490 -0.0000301 0.0000309 5 H 1.0 0.0000147 -0.0000086 0.0000061 6 H 1.0 -0.0000147 -0.0000086 0.0000061 7 H 1.0 0.0000131 0.0000584 -0.0000522 8 H 1.0 -0.0000131 0.0000584 -0.0000522 9 NI 28.0 0.0000000 -0.0000022 -0.0000430 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 179.8999999 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. -1.5322412 -0.0000359 4 SYM.CRD. 0.0000000 0.0000000 5 SYM.CRD. -1.7448000 0.0000113 6 SYM.CRD. -0.0569122 -0.0001045 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.1008174 0.0000050 10 SYM.CRD. 0.0000000 0.0000000 11 SYM.CRD. -0.8681330 -0.0000560 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. -5.6813238 -0.0000779 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 4.2585065 -0.0001459 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -2.4605431 0.0000377 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.8863756 0.0000039 21 SYM.CRD. -7.3163606 0.0000131 MAXIMUM GRADIENT = 0.0001459 RMS GRADIENT = 0.0000460 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0000000004 PREDICTED ENERGY CHANGE WAS -0.0000000460 RATIO= -0.009 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.000630 RADIUS OF STEP TAKEN= 0.00063 CURRENT TRUST RADIUS= 0.15000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000002 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00006216 CPU TIME: STEP = 0.00 , TOTAL = 12964.7 SECONDS ( 216.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 13072.2 SECONDS ( 217.9 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.18% 1NSERCH= 2 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 1.2451243950 0.7387963640 C 6.0 0.0000000000 1.5567027905 -0.4384318023 N 7.0 1.1617466481 1.7192538312 -1.1599059274 H 1.0 2.0156776498 1.7063116168 -0.6316562665 H 1.0 1.1827389175 2.1302037590 -2.0759796583 NI 28.0 0.0000000000 -0.2799172462 6.5417480261 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 1.2451243950 0.7387963640 C 6.0 0.0000000000 1.5567027905 -0.4384318023 N 7.0 -1.1617466481 1.7192538312 -1.1599059274 N 7.0 1.1617466481 1.7192538312 -1.1599059274 H 1.0 -2.0156776498 1.7063116168 -0.6316562665 H 1.0 2.0156776498 1.7063116168 -0.6316562665 H 1.0 -1.1827389175 2.1302037590 -2.0759796583 H 1.0 1.1827389175 2.1302037590 -2.0759796583 NI 28.0 0.0000000000 -0.2799172462 6.5417480261 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 3.1398473 179.8999999 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3012388 1.2177632 4 STRETCH 1 3 4.3007458 2.2758568 5 STRETCH 1 4 4.3007458 2.2758568 6 STRETCH 2 3 2.6024779 1.3771721 7 STRETCH 2 4 2.6024779 1.3771721 8 STRETCH 3 5 1.8976588 1.0041979 9 STRETCH 3 7 1.8977512 1.0042468 10 STRETCH 3 9 15.1957723 8.0412570 11 STRETCH 4 6 1.8976588 1.0041979 12 STRETCH 4 8 1.8977512 1.0042468 13 STRETCH 4 9 15.1957723 8.0412570 14 BEND 1 2 3 2.1372496 122.4553810 15 BEND 1 2 4 2.1372496 122.4553810 16 BEND 2 3 5 2.0266606 116.1190975 17 BEND 2 3 7 2.1457763 122.9439268 18 BEND 2 4 6 2.0266606 116.1190975 19 BEND 2 4 8 2.1457763 122.9439268 20 BEND 3 2 4 2.0078085 115.0389536 21 BEND 5 3 7 2.0570910 117.8626317 22 BEND 6 4 8 2.0570910 117.8626317 23 TORSION 1 2 3 5 0.1590340 9.1119752 24 TORSION 1 2 4 6 -0.1590340 -9.1119752 25 TORSION 3 2 4 8 0.2390530 13.6967299 26 TORSION 4 2 3 7 -0.2390530 -13.6967299 27 PLA.BEND 1 2 3 7 -0.1642735 -9.4121791 28 PLA.BEND 1 2 4 8 0.1642735 9.4121791 29 PLA.BEND 3 2 4 6 -0.1041705 -5.9685301 30 PLA.BEND 4 2 3 5 0.1041705 5.9685301 31 PLA.BEND 9 1 2 3 0.0017448 0.0999722 32 PLA.BEND 9 1 2 4 -0.0017448 -0.0999722 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2177632 * 2.2758568 * 2.2758568 * 2 C 1.2177632 * 0.0000000 1.3771721 * 1.3771721 * 3 N 2.2758568 * 1.3771721 * 0.0000000 2.3234933 * 4 N 2.2758568 * 1.3771721 * 2.3234933 * 0.0000000 5 H 2.4806835 * 2.0304371 * 1.0041979 * 3.2210620 6 H 2.4806835 * 2.0304371 * 3.2210620 1.0041979 * 7 H 3.1788679 2.0998423 * 1.0042468 * 2.5504281 * 8 H 3.1788679 2.0998423 * 2.5504281 * 1.0042468 * 9 NI 6.0000000 7.2177617 8.0412570 8.0412570 H H H H 1 O 2.4806835 * 2.4806835 * 3.1788679 3.1788679 2 C 2.0304371 * 2.0304371 * 2.0998423 * 2.0998423 * 3 N 1.0041979 * 3.2210620 1.0042468 * 2.5504281 * 4 N 3.2210620 1.0041979 * 2.5504281 * 1.0042468 * 5 H 0.0000000 4.0313553 1.7203318 * 3.5349149 6 H 4.0313553 0.0000000 3.5349149 1.7203318 * 7 H 1.7203318 * 3.5349149 0.0000000 2.3654778 * 8 H 3.5349149 1.7203318 * 2.3654778 * 0.0000000 9 NI 7.7114065 7.7114065 9.0262276 9.0262276 NI 1 O 6.0000000 2 C 7.2177617 3 N 8.0412570 4 N 8.0412570 5 H 7.7114065 6 H 7.7114065 7 H 9.0262276 8 H 9.0262276 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 12964.7 SECONDS ( 216.1 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 13072.2 SECONDS ( 217.9 MIN) CPU UTILIZATION: STEP = 99.73%, TOTAL = 99.18% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 30867909 6177 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.33 , TOTAL = 12972.0 SECONDS ( 216.2 MIN) WALL CLOCK TIME: STEP = 8.08 , TOTAL = 13080.3 SECONDS ( 218.0 MIN) CPU UTILIZATION: STEP = 90.71%, TOTAL = 99.17% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.629965593 -1733.629965593 0.000250836 0.000059813 2 1 -1733.629965625 -0.000000032 0.000055610 0.000043931 3 2 -1733.629965631 -0.000000006 0.000196559 0.000006773 4 3 -1733.629965632 0.000000000 0.000649520 0.000005481 5 4 -1733.629965632 0.000000000 0.001637533 0.000001585 6 5 -1733.629965632 0.000000000 0.000981158 0.000004053 7 6 -1733.629965632 0.000000000 0.000496044 0.000000291 8 7 -1733.629965632 0.000000000 0.000484664 0.000000349 9 8 -1733.629965632 0.000000000 0.001053641 0.000000463 10 9 -1733.629965632 0.000000000 0.000781710 0.000000589 11 10 -1733.629965632 0.000000000 0.000367809 0.000000335 12 11 -1733.629965632 0.000000000 0.000152837 0.000000178 13 12 -1733.629965632 0.000000000 0.000071972 0.000000171 14 13 -1733.629965632 0.000000000 0.000050963 0.000000188 15 14 -1733.629965632 0.000000000 0.000166870 0.000000139 16 15 -1733.629965632 0.000000000 0.000073920 0.000000118 17 16 -1733.629965632 0.000000000 0.000019083 0.000000118 18 17 -1733.629965632 0.000000000 0.000095371 0.000000127 19 18 -1733.629965632 0.000000000 0.000014153 0.000000148 20 19 -1733.629965632 0.000000000 0.000028863 0.000000139 21 20 -1733.629965632 0.000000000 0.000138646 0.000000114 22 21 -1733.629965632 0.000000000 0.000115989 0.000000064 23 22 -1733.629965632 0.000000000 0.000149503 0.000000037 24 23 -1733.629965632 0.000000000 0.000076806 0.000000028 25 24 -1733.629965632 0.000000000 0.000021488 0.000000016 26 25 -1733.629965632 0.000000000 0.000005383 0.000000007 27 26 -1733.629965632 0.000000000 0.000006943 0.000000003 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 73.1 SECONDS ( 2.7 SEC/ITER) OF THE ABOVE TIME, DFT PART= 47.7 SECONDS ( 1.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 2.1 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6299656317 AFTER 27 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7301659342 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000392712 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 75.25 , TOTAL = 13047.3 SECONDS ( 217.5 MIN) WALL CLOCK TIME: STEP = 80.53 , TOTAL = 13160.9 SECONDS ( 219.3 MIN) CPU UTILIZATION: STEP = 93.45%, TOTAL = 99.14% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 2.98 , TOTAL = 13050.3 SECONDS ( 217.5 MIN) WALL CLOCK TIME: STEP = 3.26 , TOTAL = 13164.1 SECONDS ( 219.4 MIN) CPU UTILIZATION: STEP = 91.53%, TOTAL = 99.14% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 11.80 , TOTAL = 13062.1 SECONDS ( 217.7 MIN) WALL CLOCK TIME: STEP = 11.67 , TOTAL = 13175.8 SECONDS ( 219.6 MIN) CPU UTILIZATION: STEP = 101.11%, TOTAL = 99.14% NSERCH= 2 ENERGY= -1733.6299656 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0001217 0.0001214 2 C 6.0 0.0000000 -0.0001367 -0.0000766 3 N 7.0 -0.0000812 -0.0000483 0.0000829 4 N 7.0 0.0000812 -0.0000483 0.0000829 5 H 1.0 0.0000436 -0.0000030 -0.0000360 6 H 1.0 -0.0000436 -0.0000030 -0.0000360 7 H 1.0 -0.0000013 0.0000599 -0.0000478 8 H 1.0 0.0000013 0.0000599 -0.0000478 9 NI 28.0 0.0000000 -0.0000022 -0.0000431 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 179.8999999 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. -1.5321666 0.0000230 4 SYM.CRD. 0.0000000 0.0000000 5 SYM.CRD. -1.7448869 0.0000311 6 SYM.CRD. -0.0568571 -0.0000826 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.1009727 0.0000296 10 SYM.CRD. 0.0000000 0.0000000 11 SYM.CRD. -0.8680160 0.0000081 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. -5.6813765 -0.0000867 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 4.2586989 -0.0000326 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -2.4606672 -0.0000851 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.8863914 -0.0000038 21 SYM.CRD. -7.3163178 0.0000420 MAXIMUM GRADIENT = 0.0000867 RMS GRADIENT = 0.0000358 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000000393 PREDICTED ENERGY CHANGE WAS -0.0000000408 RATIO= 0.962 NR STEP HAS LENGTH = 0.000569 RADIUS OF STEP TAKEN= 0.00057 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000002 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00007894 CPU TIME: STEP = 0.00 , TOTAL = 13062.1 SECONDS ( 217.7 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 13175.8 SECONDS ( 219.6 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.14% 1NSERCH= 3 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 1.2451123742 0.7387840013 C 6.0 0.0000000000 1.5566912301 -0.4384583764 N 7.0 1.1616861982 1.7192488772 -1.1598824657 H 1.0 2.0156956079 1.7064698732 -0.6315384982 H 1.0 1.1825975360 2.1301869992 -2.0759266233 NI 28.0 0.0000000000 -0.2799140611 6.5417396595 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 1.2451123742 0.7387840013 C 6.0 0.0000000000 1.5566912301 -0.4384583764 N 7.0 -1.1616861982 1.7192488772 -1.1598824657 N 7.0 1.1616861982 1.7192488772 -1.1598824657 H 1.0 -2.0156956079 1.7064698732 -0.6315384982 H 1.0 2.0156956079 1.7064698732 -0.6315384982 H 1.0 -1.1825975360 2.1301869992 -2.0759266233 H 1.0 1.1825975360 2.1301869992 -2.0759266233 NI 28.0 0.0000000000 -0.2799140611 6.5417396595 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 3.1398473 179.8999999 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3012650 1.2177771 4 STRETCH 1 3 4.3006338 2.2757976 5 STRETCH 1 4 4.3006338 2.2757976 6 STRETCH 2 3 2.6023335 1.3770957 7 STRETCH 2 4 2.6023335 1.3770957 8 STRETCH 3 5 1.8978746 1.0043121 9 STRETCH 3 7 1.8976879 1.0042133 10 STRETCH 3 9 15.1956944 8.0412157 11 STRETCH 4 6 1.8978746 1.0043121 12 STRETCH 4 8 1.8976879 1.0042133 13 STRETCH 4 9 15.1956944 8.0412157 14 BEND 1 2 3 2.1372448 122.4551052 15 BEND 1 2 4 2.1372448 122.4551052 16 BEND 2 3 5 2.0266516 116.1185837 17 BEND 2 3 7 2.1456946 122.9392448 18 BEND 2 4 6 2.0266516 116.1185837 19 BEND 2 4 8 2.1456946 122.9392448 20 BEND 3 2 4 2.0078194 115.0395768 21 BEND 5 3 7 2.0571282 117.8647613 22 BEND 6 4 8 2.0571282 117.8647613 23 TORSION 1 2 3 5 0.1592036 9.1216972 24 TORSION 1 2 4 6 -0.1592036 -9.1216972 25 TORSION 3 2 4 8 0.2390138 13.6944813 26 TORSION 4 2 3 7 -0.2390138 -13.6944813 27 PLA.BEND 1 2 3 7 -0.1642673 -9.4118214 28 PLA.BEND 1 2 4 8 0.1642673 9.4118214 29 PLA.BEND 3 2 4 6 -0.1043518 -5.9789151 30 PLA.BEND 4 2 3 5 0.1043518 5.9789151 31 PLA.BEND 9 1 2 3 0.0017448 0.0999722 32 PLA.BEND 9 1 2 4 -0.0017448 -0.0999722 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2177771 * 2.2757976 * 2.2757976 * 2 C 1.2177771 * 0.0000000 1.3770957 * 1.3770957 * 3 N 2.2757976 * 1.3770957 * 0.0000000 2.3233724 * 4 N 2.2757976 * 1.3770957 * 2.3233724 * 0.0000000 5 H 2.4806578 * 2.0304537 * 1.0043121 * 3.2210349 6 H 2.4806578 * 2.0304537 * 3.2210349 1.0043121 * 7 H 3.1787560 2.0996992 * 1.0042133 * 2.5502300 * 8 H 3.1787560 2.0996992 * 2.5502300 * 1.0042133 * 9 NI 6.0000000 7.2177755 8.0412157 8.0412157 H H H H 1 O 2.4806578 * 2.4806578 * 3.1787560 3.1787560 2 C 2.0304537 * 2.0304537 * 2.0996992 * 2.0996992 * 3 N 1.0043121 * 3.2210349 1.0042133 * 2.5502300 * 4 N 3.2210349 1.0043121 * 2.5502300 * 1.0042133 * 5 H 0.0000000 4.0313912 1.7204202 * 3.5348087 6 H 4.0313912 0.0000000 3.5348087 1.7204202 * 7 H 1.7204202 * 3.5348087 0.0000000 2.3651951 * 8 H 3.5348087 1.7204202 * 2.3651951 * 0.0000000 9 NI 7.7113338 7.7113338 9.0261451 9.0261451 NI 1 O 6.0000000 2 C 7.2177755 3 N 8.0412157 4 N 8.0412157 5 H 7.7113338 6 H 7.7113338 7 H 9.0261451 8 H 9.0261451 9 NI 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.03 , TOTAL = 13062.1 SECONDS ( 217.7 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 13175.8 SECONDS ( 219.6 MIN) CPU UTILIZATION: STEP = 100.42%, TOTAL = 99.14% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 30868209 6177 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 7.16 , TOTAL = 13069.3 SECONDS ( 217.8 MIN) WALL CLOCK TIME: STEP = 7.89 , TOTAL = 13183.7 SECONDS ( 219.7 MIN) CPU UTILIZATION: STEP = 90.71%, TOTAL = 99.13% ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -1733.629965622 -1733.629965622 0.000164709 0.000049136 2 1 -1733.629965637 -0.000000015 0.000039369 0.000013525 3 2 -1733.629965638 -0.000000001 0.000145172 0.000002610 4 3 -1733.629965638 0.000000000 0.000388947 0.000004315 5 4 -1733.629965638 0.000000000 0.000828794 0.000001000 6 5 -1733.629965638 0.000000000 0.000577323 0.000001964 7 6 -1733.629965638 0.000000000 0.000097003 0.000000317 8 7 -1733.629965638 0.000000000 0.000149658 0.000000185 9 8 -1733.629965638 0.000000000 0.000076994 0.000000079 10 9 -1733.629965638 0.000000000 0.000185654 0.000000093 11 10 -1733.629965638 0.000000000 0.000150459 0.000000059 12 11 -1733.629965638 0.000000000 0.000077277 0.000000028 13 12 -1733.629965638 0.000000000 0.000030286 0.000000016 14 13 -1733.629965638 0.000000000 0.000013890 0.000000015 15 14 -1733.629965638 0.000000000 0.000005387 0.000000015 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 41.0 SECONDS ( 2.7 SEC/ITER) OF THE ABOVE TIME, DFT PART= 27.0 SECONDS ( 1.8 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 1.1 SECONDS ( 0.1 SEC/ITER) FINAL ENERGY IS -1733.6299656378 AFTER 15 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY IS -74.7301782323 INTEGRATED TOTAL ELECTRON NUMBER IS 60.0000392280 -------------------- SPIN SZ = 0.000 S-SQUARED = 0.000 -------------------- WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! ...... END OF UDFT CALCULATION ...... CPU TIME: STEP = 42.13 , TOTAL = 13111.4 SECONDS ( 218.5 MIN) WALL CLOCK TIME: STEP = 44.78 , TOTAL = 13228.5 SECONDS ( 220.5 MIN) CPU UTILIZATION: STEP = 94.06%, TOTAL = 99.11% ..... END OF 1-ELECTRON GRADIENT ...... CPU TIME: STEP = 3.03 , TOTAL = 13114.4 SECONDS ( 218.6 MIN) WALL CLOCK TIME: STEP = 3.26 , TOTAL = 13231.7 SECONDS ( 220.5 MIN) CPU UTILIZATION: STEP = 93.08%, TOTAL = 99.11% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 411133 WORDS. USING 2695363 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... CPU TIME: STEP = 11.86 , TOTAL = 13126.3 SECONDS ( 218.8 MIN) WALL CLOCK TIME: STEP = 11.66 , TOTAL = 13243.4 SECONDS ( 220.7 MIN) CPU UTILIZATION: STEP = 101.71%, TOTAL = 99.12% NSERCH= 3 ENERGY= -1733.6299656 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0001214 0.0001179 2 C 6.0 0.0000000 -0.0001226 -0.0001489 3 N 7.0 0.0000500 -0.0000415 0.0000342 4 N 7.0 -0.0000500 -0.0000415 0.0000342 5 H 1.0 -0.0000432 -0.0000028 0.0000224 6 H 1.0 0.0000432 -0.0000028 0.0000224 7 H 1.0 0.0000103 0.0000461 -0.0000196 8 H 1.0 -0.0000103 0.0000461 -0.0000196 9 NI 28.0 0.0000000 -0.0000022 -0.0000430 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 BEND 2 1 9 179.8999999 0.0000000 2 STRETCH 1 9 6.0000000 0.0000000 3 SYM.CRD. -1.5322165 -0.0000153 4 SYM.CRD. 0.0000000 0.0000000 5 SYM.CRD. -1.7448385 0.0000306 6 SYM.CRD. -0.0568474 -0.0000887 7 SYM.CRD. 0.0000000 0.0000000 8 SYM.CRD. 0.0000000 0.0000000 9 SYM.CRD. 0.1007622 -0.0000055 10 SYM.CRD. 0.0000000 0.0000000 11 SYM.CRD. -0.8681011 -0.0000691 12 SYM.CRD. 0.0000000 0.0000000 13 SYM.CRD. -5.6812531 -0.0000104 14 SYM.CRD. 0.0000000 0.0000000 15 SYM.CRD. 4.2587766 0.0000723 16 SYM.CRD. 0.0000000 0.0000000 17 SYM.CRD. -2.4606039 -0.0000098 18 SYM.CRD. 0.0000000 0.0000000 19 SYM.CRD. 0.0000000 0.0000000 20 SYM.CRD. 0.8864436 0.0000163 21 SYM.CRD. -7.3162393 0.0000394 MAXIMUM GRADIENT = 0.0000887 RMS GRADIENT = 0.0000317 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** Method Proper, Urea, Nickel, Symmetry, RSURFACE COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 1.2451123742 0.7387840013 C 6.0 0.0000000000 1.5566912301 -0.4384583764 N 7.0 1.1616861982 1.7192488772 -1.1598824657 H 1.0 2.0156956079 1.7064698732 -0.6315384982 H 1.0 1.1825975360 2.1301869992 -2.0759266233 NI 28.0 0.0000000000 -0.2799140611 6.5417396595 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 1.2451123742 0.7387840013 C 6.0 0.0000000000 1.5566912301 -0.4384583764 N 7.0 -1.1616861982 1.7192488772 -1.1598824657 N 7.0 1.1616861982 1.7192488772 -1.1598824657 H 1.0 -2.0156956079 1.7064698732 -0.6315384982 H 1.0 2.0156956079 1.7064698732 -0.6315384982 H 1.0 -1.1825975360 2.1301869992 -2.0759266233 H 1.0 1.1825975360 2.1301869992 -2.0759266233 NI 28.0 0.0000000000 -0.2799140611 6.5417396595 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 BEND 2 1 9 3.1398473 179.8999999 2 STRETCH 1 9 11.3383559 6.0000000 3 STRETCH 1 2 2.3012650 1.2177771 4 STRETCH 1 3 4.3006338 2.2757976 5 STRETCH 1 4 4.3006338 2.2757976 6 STRETCH 2 3 2.6023335 1.3770957 7 STRETCH 2 4 2.6023335 1.3770957 8 STRETCH 3 5 1.8978746 1.0043121 9 STRETCH 3 7 1.8976879 1.0042133 10 STRETCH 3 9 15.1956944 8.0412157 11 STRETCH 4 6 1.8978746 1.0043121 12 STRETCH 4 8 1.8976879 1.0042133 13 STRETCH 4 9 15.1956944 8.0412157 14 BEND 1 2 3 2.1372448 122.4551052 15 BEND 1 2 4 2.1372448 122.4551052 16 BEND 2 3 5 2.0266516 116.1185837 17 BEND 2 3 7 2.1456946 122.9392448 18 BEND 2 4 6 2.0266516 116.1185837 19 BEND 2 4 8 2.1456946 122.9392448 20 BEND 3 2 4 2.0078194 115.0395768 21 BEND 5 3 7 2.0571282 117.8647613 22 BEND 6 4 8 2.0571282 117.8647613 23 TORSION 1 2 3 5 0.1592036 9.1216972 24 TORSION 1 2 4 6 -0.1592036 -9.1216972 25 TORSION 3 2 4 8 0.2390138 13.6944813 26 TORSION 4 2 3 7 -0.2390138 -13.6944813 27 PLA.BEND 1 2 3 7 -0.1642673 -9.4118214 28 PLA.BEND 1 2 4 8 0.1642673 9.4118214 29 PLA.BEND 3 2 4 6 -0.1043518 -5.9789151 30 PLA.BEND 4 2 3 5 0.1043518 5.9789151 31 PLA.BEND 9 1 2 3 0.0017448 0.0999722 32 PLA.BEND 9 1 2 4 -0.0017448 -0.0999722 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O C N N 1 O 0.0000000 1.2177771 * 2.2757976 * 2.2757976 * 2 C 1.2177771 * 0.0000000 1.3770957 * 1.3770957 * 3 N 2.2757976 * 1.3770957 * 0.0000000 2.3233724 * 4 N 2.2757976 * 1.3770957 * 2.3233724 * 0.0000000 5 H 2.4806578 * 2.0304537 * 1.0043121 * 3.2210349 6 H 2.4806578 * 2.0304537 * 3.2210349 1.0043121 * 7 H 3.1787560 2.0996992 * 1.0042133 * 2.5502300 * 8 H 3.1787560 2.0996992 * 2.5502300 * 1.0042133 * 9 NI 6.0000000 7.2177755 8.0412157 8.0412157 H H H H 1 O 2.4806578 * 2.4806578 * 3.1787560 3.1787560 2 C 2.0304537 * 2.0304537 * 2.0996992 * 2.0996992 * 3 N 1.0043121 * 3.2210349 1.0042133 * 2.5502300 * 4 N 3.2210349 1.0043121 * 2.5502300 * 1.0042133 * 5 H 0.0000000 4.0313912 1.7204202 * 3.5348087 6 H 4.0313912 0.0000000 3.5348087 1.7204202 * 7 H 1.7204202 * 3.5348087 0.0000000 2.3651951 * 8 H 3.5348087 1.7204202 * 2.3651951 * 0.0000000 9 NI 7.7113338 7.7113338 9.0261451 9.0261451 NI 1 O 6.0000000 2 C 7.2177755 3 N 8.0412157 4 N 8.0412157 5 H 7.7113338 6 H 7.7113338 7 H 9.0261451 8 H 9.0261451 9 NI 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 188.7928365166 ELECTRONIC ENERGY = -1922.4228021544 TOTAL ENERGY = -1733.6299656378 SPIN SZ = 0.000 S-SQUARED = 0.000 ------------------ MOLECULAR ORBITALS ------------------ **** ALPHA SET **** WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! 1 2 3 4 5 -299.7178 -35.6427 -31.0879 -31.0620 -31.0602 A' A' A' A' A'' 1 O 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 1 S 0.000000 0.000001 -0.000001 0.000001 0.000000 3 O 1 S -0.000001 -0.000047 0.000036 -0.000026 0.000000 4 O 1 S 0.000003 0.000101 -0.000077 0.000056 0.000000 5 O 1 S -0.000001 -0.000028 0.000022 -0.000016 0.000000 6 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 1 Y 0.000000 0.000001 0.000000 0.000001 0.000000 11 O 1 Z 0.000000 -0.000004 0.000002 -0.000001 0.000000 12 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 1 Y 0.000000 -0.000003 0.000002 -0.000002 0.000000 14 O 1 Z 0.000000 0.000010 -0.000007 0.000005 0.000000 15 O 1 XX -0.000001 -0.000024 0.000018 -0.000013 0.000000 16 O 1 YY -0.000001 -0.000024 0.000018 -0.000013 0.000000 17 O 1 ZZ -0.000001 -0.000023 0.000018 -0.000013 0.000000 18 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 O XXX 0.000000 0.000000 0.000000 0.000000 0.000000 22 O YYY 0.000000 0.000000 0.000000 0.000000 0.000000 23 O ZZZ 0.000000 0.000000 0.000000 0.000000 0.000000 24 O XXY 0.000000 0.000000 0.000000 0.000000 0.000000 25 O XXZ 0.000000 0.000001 0.000000 0.000000 0.000000 26 O YYX 0.000000 0.000000 0.000000 0.000000 0.000000 27 O YYZ 0.000000 0.000001 0.000000 0.000000 0.000000 28 O ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 29 O ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 2 S 0.000000 -0.000006 0.000006 -0.000004 0.000000 34 C 2 S 0.000000 0.000015 -0.000013 0.000010 0.000000 35 C 2 S 0.000000 0.000010 -0.000005 0.000003 0.000000 36 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 2 Z 0.000000 -0.000001 0.000001 -0.000001 0.000000 39 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 2 Y 0.000000 -0.000003 0.000002 -0.000002 0.000000 41 C 2 Z 0.000000 0.000012 -0.000009 0.000007 0.000000 42 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.000001 43 C 2 Y 0.000000 -0.000001 0.000001 -0.000001 0.000000 44 C 2 Z 0.000000 0.000003 -0.000004 0.000003 0.000000 45 C 2 XX 0.000000 -0.000003 0.000003 -0.000002 0.000000 46 C 2 YY 0.000000 -0.000003 0.000003 -0.000002 0.000000 47 C 2 ZZ 0.000000 -0.000005 0.000004 -0.000003 0.000000 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 51 C XXX 0.000000 0.000000 0.000000 0.000000 0.000000 52 C YYY 0.000000 0.000001 0.000000 0.000000 0.000000 53 C ZZZ 0.000000 -0.000003 0.000002 -0.000002 0.000000 54 C XXY 0.000000 0.000000 0.000000 0.000000 0.000000 55 C XXZ 0.000000 -0.000001 0.000001 -0.000001 0.000000 56 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 57 C YYZ 0.000000 -0.000001 0.000001 -0.000001 0.000000 58 C ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 59 C ZZY 0.000000 0.000001 0.000000 0.000000 0.000000 60 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 62 N 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 63 N 3 S 0.000000 0.000000 -0.000002 0.000002 -0.000001 64 N 3 S 0.000000 -0.000001 0.000005 -0.000004 0.000002 65 N 3 S 0.000000 0.000002 -0.000004 0.000003 -0.000001 66 N 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 67 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 68 N 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 69 N 3 X 0.000000 0.000003 -0.000002 0.000002 0.000000 70 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 71 N 3 Z 0.000000 -0.000001 0.000001 0.000000 0.000000 72 N 3 X 0.000000 0.000000 -0.000001 0.000001 0.000000 73 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 74 N 3 Z 0.000000 -0.000001 0.000001 -0.000001 -0.000001 75 N 3 XX 0.000000 0.000000 -0.000001 0.000001 0.000000 76 N 3 YY 0.000000 0.000000 -0.000001 0.000001 0.000000 77 N 3 ZZ 0.000000 0.000000 -0.000001 0.000001 0.000000 78 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 79 N 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 81 N XXX 0.000000 -0.000001 0.000000 0.000000 0.000000 82 N YYY 0.000000 0.000000 0.000000 0.000000 0.000000 83 N ZZZ 0.000000 0.000000 0.000000 0.000000 0.000000 84 N XXY 0.000000 0.000000 0.000000 0.000000 0.000000 85 N XXZ 0.000000 0.000000 0.000000 0.000000 0.000000 86 N YYX 0.000000 0.000000 0.000000 0.000000 0.000000 87 N YYZ 0.000000 0.000000 0.000000 0.000000 0.000000 88 N ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 89 N ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 90 N XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 91 N 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 92 N 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 93 N 4 S 0.000000 0.000000 -0.000002 0.000002 0.000001 94 N 4 S 0.000000 -0.000001 0.000005 -0.000004 -0.000002 95 N 4 S 0.000000 0.000002 -0.000004 0.000003 0.000001 96 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 97 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000 98 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 99 N 4 X 0.000000 -0.000003 0.000002 -0.000002 0.000000 100 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000 101 N 4 Z 0.000000 -0.000001 0.000001 0.000000 0.000000 102 N 4 X 0.000000 0.000000 0.000001 -0.000001 0.000000 103 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000 104 N 4 Z 0.000000 -0.000001 0.000001 -0.000001 0.000001 105 N 4 XX 0.000000 0.000000 -0.000001 0.000001 0.000000 106 N 4 YY 0.000000 0.000000 -0.000001 0.000001 0.000000 107 N 4 ZZ 0.000000 0.000000 -0.000001 0.000001 0.000000 108 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000 109 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 110 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 111 N XXX 0.000000 0.000001 0.000000 0.000000 0.000000 112 N YYY 0.000000 0.000000 0.000000 0.000000 0.000000 113 N ZZZ 0.000000 0.000000 0.000000 0.000000 0.000000 114 N XXY 0.000000 0.000000 0.000000 0.000000 0.000000 115 N XXZ 0.000000 0.000000 0.000000 0.000000 0.000000 116 N YYX 0.000000 0.000000 0.000000 0.000000 0.000000 117 N YYZ 0.000000 0.000000 0.000000 0.000000 0.000000 118 N ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 119 N ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 120 N XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 121 H 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 122 H 5 S 0.000000 0.000001 -0.000001 0.000001 0.000000 123 H 5 S 0.000000 -0.000001 0.000000 0.000000 0.000000 124 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 125 H 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000 126 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 127 H 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 128 H 6 S 0.000000 0.000001 -0.000001 0.000001 0.000000 129 H 6 S 0.000000 -0.000001 0.000000 0.000000 0.000000 130 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 131 H 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000 132 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 133 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 134 H 7 S 0.000000 -0.000001 0.000001 -0.000001 0.000000 135 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 136 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000 137 H 7 Y 0.000000 0.000000 0.000000 0.000000 0.000000 138 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000 139 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 140 H 8 S 0.000000 -0.000001 0.000001 -0.000001 0.000000 141 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 142 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000 143 H 8 Y 0.000000 0.000000 0.000000 0.000000 0.000000 144 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000 145 NI 9 S 0.199248 -0.064201 -0.000002 0.000001 0.000000 146 NI 9 S 0.325594 -0.128947 -0.000003 0.000002 0.000000 147 NI 9 S 0.404093 -0.219486 -0.000006 0.000003 0.000000 148 NI 9 S 0.194056 -0.113039 -0.000003 0.000001 0.000000 149 NI 9 S 0.013089 0.530251 0.000016 -0.000008 0.000000 150 NI 9 S -0.002349 0.585425 0.000013 -0.000007 0.000000 151 NI 9 S 0.001426 0.078054 0.000003 -0.000001 0.000000 152 NI 9 S 0.000298 -0.004311 0.000002 -0.000001 0.000000 153 NI 9 S -0.000107 -0.005743 -0.000005 0.000004 0.000000 154 NI 9 S -0.000366 -0.013945 0.000006 -0.000005 0.000000 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.380067 156 NI 9 Y 0.000000 -0.000004 0.293434 0.241356 0.000000 157 NI 9 Z 0.000000 0.000009 -0.241231 0.293586 0.000000 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.431216 159 NI 9 Y 0.000000 -0.000005 0.332973 0.273840 0.000000 160 NI 9 Z 0.000000 0.000010 -0.273736 0.333100 0.000000 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.296389 162 NI 9 Y 0.000000 -0.000004 0.229258 0.188225 0.000000 163 NI 9 Z 0.000000 0.000010 -0.188472 0.228957 0.000000 164 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.051906 165 NI 9 Y 0.000000 0.000000 0.040108 0.032971 0.000000 166 NI 9 Z 0.000000 0.000001 -0.032973 0.040105 0.000000 167 NI 9 X 0.000000 0.000000 0.000000 0.000000 -0.003483 168 NI 9 Y 0.000000 0.000000 -0.002727 -0.002214 0.000000 169 NI 9 Z 0.000000 0.000000 0.002242 -0.002693 0.000000 170 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.001811 171 NI 9 Y 0.000000 0.000000 0.001408 0.001150 0.000000 172 NI 9 Z 0.000000 0.000000 -0.001158 0.001399 0.000000 173 NI 9 X 0.000000 0.000000 0.000000 0.000000 -0.000774 174 NI 9 Y 0.000000 0.000000 -0.000588 -0.000493 0.000000 175 NI 9 Z 0.000000 0.000000 0.000484 -0.000599 0.000000 176 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000249 177 NI 9 Y 0.000000 0.000000 0.000195 0.000158 0.000000 178 NI 9 Z 0.000000 0.000000 -0.000160 0.000192 0.000000 179 NI 9 XX -0.000491 -0.009556 0.000001 -0.000001 0.000000 180 NI 9 YY -0.000490 -0.009021 -0.000001 -0.000001 0.000000 181 NI 9 ZZ -0.000490 -0.009179 -0.000002 0.000003 0.000000 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 -0.000001 183 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000002 184 NI 9 YZ -0.000001 -0.000462 0.000003 0.000000 0.000000 185 NI 9 XX 0.000115 0.006074 0.000000 0.000000 0.000000 186 NI 9 YY 0.000114 0.005852 0.000000 0.000000 0.000000 187 NI 9 ZZ 0.000114 0.005917 0.000001 -0.000001 0.000000 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 -0.000001 190 NI 9 YZ 0.000001 0.000192 -0.000001 0.000000 0.000000 191 NI 9 XX 0.000108 0.004065 -0.000001 0.000001 0.000000 192 NI 9 YY 0.000108 0.004139 -0.000002 0.000001 0.000000 193 NI 9 ZZ 0.000108 0.004117 -0.000002 0.000001 0.000000 194 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 196 NI 9 YZ 0.000000 -0.000064 0.000000 0.000000 0.000000 6 7 8 9 10 -19.0823 -14.3400 -14.3400 -10.3030 -3.8925 A' A'' A' A' A' 1 O 1 S 0.549031 0.000000 -0.000003 -0.000108 0.000000 2 O 1 S 0.473077 0.000000 0.000029 -0.000105 -0.000002 3 O 1 S 0.048393 0.000000 -0.001298 0.000306 0.000061 4 O 1 S 0.026914 0.000000 0.002585 -0.000232 -0.000132 5 O 1 S 0.001310 0.000000 -0.000360 -0.000665 0.000043 6 O 1 X 0.000000 0.000010 0.000000 0.000000 0.000000 7 O 1 Y 0.000365 0.000000 -0.000021 0.000120 0.000000 8 O 1 Z -0.001377 0.000000 0.000081 -0.000454 0.000000 9 O 1 X 0.000000 0.000009 0.000000 0.000000 0.000000 10 O 1 Y 0.000051 0.000000 0.000012 -0.000114 -0.000001 11 O 1 Z -0.000195 0.000000 -0.000113 0.000465 0.000005 12 O 1 X 0.000000 -0.000232 0.000000 0.000000 0.000000 13 O 1 Y 0.000126 0.000000 -0.000027 -0.000087 0.000004 14 O 1 Z -0.000483 0.000000 0.000108 0.000265 -0.000017 15 O 1 XX -0.011009 0.000000 -0.000608 0.000040 0.000031 16 O 1 YY -0.011114 0.000000 -0.000713 0.000169 0.000030 17 O 1 ZZ -0.012147 0.000000 -0.000827 0.000705 0.000029 18 O 1 XY 0.000000 -0.000010 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000040 0.000000 0.000000 0.000000 20 O 1 YZ 0.000339 0.000000 0.000042 -0.000175 0.000000 21 O XXX 0.000000 -0.000019 0.000000 0.000000 0.000000 22 O YYY -0.000375 0.000000 -0.000040 0.000143 0.000000 23 O ZZZ 0.001888 0.000000 0.000187 -0.000496 -0.000001 24 O XXY -0.000157 0.000000 0.000012 0.000039 0.000000 25 O XXZ 0.000593 0.000000 -0.000036 -0.000157 -0.000001 26 O YYX 0.000000 -0.000042 0.000000 0.000000 0.000000 27 O YYZ 0.000666 0.000000 0.000076 -0.000242 -0.000001 28 O ZZX 0.000000 -0.000038 0.000000 0.000000 0.000000 29 O ZZY -0.000342 0.000000 -0.000027 0.000045 0.000000 30 O XYZ 0.000000 -0.000003 0.000000 0.000000 0.000000 31 C 2 S -0.000001 0.000000 -0.000022 0.575766 0.000000 32 C 2 S 0.000033 0.000000 0.000177 0.446895 0.000000 33 C 2 S -0.000053 0.000000 -0.000175 0.040491 0.000011 34 C 2 S -0.000214 0.000000 -0.000500 0.051116 -0.000025 35 C 2 S -0.001022 0.000000 -0.000193 -0.004983 -0.000015 36 C 2 X 0.000000 -0.000162 0.000000 0.000000 0.000000 37 C 2 Y -0.000095 0.000000 0.000012 0.000026 0.000000 38 C 2 Z 0.000355 0.000000 -0.000078 -0.000406 0.000002 39 C 2 X 0.000000 0.000978 0.000000 0.000000 0.000000 40 C 2 Y 0.000209 0.000000 -0.000001 -0.000018 0.000005 41 C 2 Z -0.000772 0.000000 0.000204 0.000014 -0.000020 42 C 2 X 0.000000 0.000791 0.000000 0.000000 0.000000 43 C 2 Y 0.000080 0.000000 -0.000015 -0.000083 0.000002 44 C 2 Z -0.000261 0.000000 0.000045 0.000501 -0.000005 45 C 2 XX -0.000073 0.000000 0.001727 -0.018104 0.000005 46 C 2 YY -0.000005 0.000000 -0.000004 -0.017305 0.000005 47 C 2 ZZ 0.002152 0.000000 0.000795 -0.017663 0.000007 48 C 2 XY 0.000000 -0.000313 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.001215 0.000000 0.000000 0.000000 50 C 2 YZ -0.000705 0.000000 -0.000250 0.000097 0.000000 51 C XXX 0.000000 -0.001198 0.000000 0.000000 0.000000 52 C YYY 0.000020 0.000000 -0.000043 -0.000010 -0.000001 53 C ZZZ 0.001892 0.000000 0.000094 0.000007 0.000004 54 C XXY 0.000073 0.000000 0.000360 -0.000188 0.000000 55 C XXZ -0.000271 0.000000 -0.001402 0.000904 0.000002 56 C YYX 0.000000 0.000003 0.000000 0.000000 0.000000 57 C YYZ 0.000097 0.000000 0.000042 0.000065 0.000002 58 C ZZX 0.000000 -0.000688 0.000000 0.000000 0.000000 59 C ZZY -0.000732 0.000000 -0.000012 0.000072 -0.000001 60 C XYZ 0.000000 0.000210 0.000000 0.000000 0.000000 61 N 3 S -0.000001 0.394357 0.394354 -0.000065 0.000000 62 N 3 S 0.000003 0.327681 0.327708 -0.000043 0.000000 63 N 3 S -0.000068 0.034083 0.033225 0.001083 -0.000001 64 N 3 S 0.000077 0.023373 0.025221 -0.002498 0.000003 65 N 3 S -0.000068 0.000223 -0.000771 0.000468 -0.000005 66 N 3 X -0.000031 -0.000041 -0.000059 0.000332 0.000000 67 N 3 Y 0.000004 0.000323 0.000337 -0.000049 0.000000 68 N 3 Z -0.000022 0.000022 -0.000021 0.000204 0.000000 69 N 3 X -0.000070 0.000505 0.000265 -0.000885 -0.000005 70 N 3 Y 0.000021 0.000042 -0.000034 0.000171 0.000000 71 N 3 Z -0.000046 0.000196 0.000326 -0.000508 0.000002 72 N 3 X 0.000009 0.000294 0.000028 0.000508 -0.000001 73 N 3 Y -0.000054 -0.000122 -0.000042 -0.000130 -0.000001 74 N 3 Z 0.000144 0.000336 0.000078 0.000225 0.000002 75 N 3 XX -0.000123 -0.009634 -0.010056 0.001237 0.000000 76 N 3 YY -0.000034 -0.008933 -0.009345 0.000540 0.000000 77 N 3 ZZ -0.000018 -0.009340 -0.009839 0.000780 0.000000 78 N 3 XY 0.000011 0.000074 0.000095 -0.000128 0.000000 79 N 3 XZ -0.000048 -0.000205 -0.000338 0.000550 0.000000 80 N 3 YZ -0.000005 0.000154 0.000186 -0.000059 0.000000 81 N XXX -0.000038 -0.000516 -0.000434 0.000646 0.000001 82 N YYY -0.000018 -0.000166 -0.000112 -0.000068 0.000000 83 N ZZZ 0.000084 -0.000064 -0.000135 0.000289 0.000000 84 N XXY 0.000018 -0.000006 0.000020 -0.000102 0.000000 85 N XXZ -0.000078 -0.000513 -0.000606 0.000415 0.000000 86 N YYX -0.000028 -0.000153 -0.000110 0.000173 0.000000 87 N YYZ 0.000027 0.000001 -0.000066 0.000120 0.000000 88 N ZZX 0.000011 -0.000198 -0.000257 0.000346 0.000000 89 N ZZY -0.000026 -0.000157 -0.000176 -0.000054 0.000000 90 N XYZ -0.000017 0.000020 0.000052 -0.000043 0.000000 91 N 4 S -0.000001 -0.394357 0.394354 -0.000065 0.000000 92 N 4 S 0.000003 -0.327681 0.327708 -0.000043 0.000000 93 N 4 S -0.000068 -0.034083 0.033225 0.001083 -0.000001 94 N 4 S 0.000077 -0.023373 0.025221 -0.002498 0.000003 95 N 4 S -0.000068 -0.000223 -0.000771 0.000468 -0.000005 96 N 4 X 0.000031 -0.000041 0.000059 -0.000332 0.000000 97 N 4 Y 0.000004 -0.000323 0.000337 -0.000049 0.000000 98 N 4 Z -0.000022 -0.000022 -0.000021 0.000204 0.000000 99 N 4 X 0.000070 0.000505 -0.000265 0.000885 0.000005 100 N 4 Y 0.000021 -0.000042 -0.000034 0.000171 0.000000 101 N 4 Z -0.000046 -0.000196 0.000326 -0.000508 0.000002 102 N 4 X -0.000009 0.000294 -0.000028 -0.000508 0.000001 103 N 4 Y -0.000054 0.000122 -0.000042 -0.000130 -0.000001 104 N 4 Z 0.000144 -0.000336 0.000078 0.000225 0.000002 105 N 4 XX -0.000123 0.009634 -0.010056 0.001237 0.000000 106 N 4 YY -0.000034 0.008933 -0.009345 0.000540 0.000000 107 N 4 ZZ -0.000018 0.009340 -0.009839 0.000780 0.000000 108 N 4 XY -0.000011 0.000074 -0.000095 0.000128 0.000000 109 N 4 XZ 0.000048 -0.000205 0.000338 -0.000550 0.000000 110 N 4 YZ -0.000005 -0.000154 0.000186 -0.000059 0.000000 111 N XXX 0.000038 -0.000516 0.000434 -0.000646 -0.000001 112 N YYY -0.000018 0.000166 -0.000112 -0.000068 0.000000 113 N ZZZ 0.000084 0.000064 -0.000135 0.000289 0.000000 114 N XXY 0.000018 0.000006 0.000020 -0.000102 0.000000 115 N XXZ -0.000078 0.000513 -0.000606 0.000415 0.000000 116 N YYX 0.000028 -0.000153 0.000110 -0.000173 0.000000 117 N YYZ 0.000027 -0.000001 -0.000066 0.000120 0.000000 118 N ZZX -0.000011 -0.000198 0.000257 -0.000346 0.000000 119 N ZZY -0.000026 0.000157 -0.000176 -0.000054 0.000000 120 N XYZ 0.000017 0.000020 -0.000052 0.000043 0.000000 121 H 5 S 0.000032 0.000331 0.000315 0.000046 0.000000 122 H 5 S -0.000044 0.000178 0.000128 -0.000154 -0.000002 123 H 5 S 0.000050 0.000195 0.000001 0.000371 0.000001 124 H 5 X 0.000016 0.000398 0.000353 -0.000020 0.000000 125 H 5 Y -0.000004 0.000018 0.000031 0.000001 0.000000 126 H 5 Z 0.000001 -0.000253 -0.000255 0.000035 0.000000 127 H 6 S 0.000032 -0.000331 0.000315 0.000046 0.000000 128 H 6 S -0.000044 -0.000178 0.000128 -0.000154 -0.000002 129 H 6 S 0.000050 -0.000195 0.000001 0.000371 0.000001 130 H 6 X -0.000016 0.000398 -0.000353 0.000020 0.000000 131 H 6 Y -0.000004 -0.000018 0.000031 0.000001 0.000000 132 H 6 Z 0.000001 0.000253 -0.000255 0.000035 0.000000 133 H 7 S 0.000025 0.000310 0.000325 0.000046 0.000000 134 H 7 S 0.000026 0.000154 0.000297 -0.000098 0.000002 135 H 7 S 0.000036 0.000229 0.000039 0.000331 0.000000 136 H 7 X -0.000018 -0.000030 0.000032 0.000027 0.000000 137 H 7 Y -0.000009 -0.000169 -0.000181 0.000006 0.000000 138 H 7 Z 0.000012 0.000404 0.000427 0.000014 0.000000 139 H 8 S 0.000025 -0.000310 0.000325 0.000046 0.000000 140 H 8 S 0.000026 -0.000154 0.000297 -0.000098 0.000002 141 H 8 S 0.000036 -0.000229 0.000039 0.000331 0.000000 142 H 8 X 0.000018 -0.000030 -0.000032 -0.000027 0.000000 143 H 8 Y -0.000009 0.000169 -0.000181 0.000006 0.000000 144 H 8 Z 0.000012 -0.000404 0.000427 0.000014 0.000000 145 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.024450 146 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.050878 147 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.087927 148 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.055461 149 NI 9 S -0.000003 0.000000 0.000001 0.000002 -0.330136 150 NI 9 S 0.000000 0.000000 0.000000 0.000000 -0.467723 151 NI 9 S 0.000013 0.000000 -0.000002 -0.000006 0.646653 152 NI 9 S 0.000119 0.000000 -0.000021 -0.000080 0.528247 153 NI 9 S -0.000448 0.000000 0.000083 0.000323 0.049645 154 NI 9 S 0.000552 0.000000 -0.000102 -0.000391 0.031321 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 156 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000002 157 NI 9 Z 0.000000 0.000000 0.000000 0.000000 -0.000009 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 159 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000002 160 NI 9 Z 0.000000 0.000000 0.000000 0.000000 -0.000010 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 162 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000002 163 NI 9 Z 0.000001 0.000000 0.000000 -0.000001 -0.000009 164 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 165 NI 9 Y 0.000001 0.000000 0.000000 0.000000 -0.000006 166 NI 9 Z -0.000002 0.000000 0.000000 0.000001 0.000038 167 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 168 NI 9 Y -0.000001 0.000000 0.000000 0.000001 0.000010 169 NI 9 Z 0.000004 0.000000 -0.000001 -0.000003 0.000021 170 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 171 NI 9 Y 0.000002 0.000000 0.000000 -0.000001 0.000025 172 NI 9 Z -0.000007 0.000000 0.000001 0.000005 -0.000018 173 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 174 NI 9 Y -0.000003 0.000000 0.000000 0.000002 -0.000003 175 NI 9 Z 0.000010 0.000000 -0.000002 -0.000007 0.000016 176 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 177 NI 9 Y 0.000002 0.000000 0.000000 -0.000001 0.000000 178 NI 9 Z -0.000007 0.000000 0.000001 0.000005 -0.000003 179 NI 9 XX -0.000016 0.000000 0.000003 0.000008 0.020208 180 NI 9 YY -0.000016 0.000000 0.000003 0.000008 0.025413 181 NI 9 ZZ -0.000016 0.000000 0.000003 0.000008 0.024061 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 184 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 -0.003895 185 NI 9 XX 0.000028 0.000000 -0.000005 -0.000022 -0.012041 186 NI 9 YY 0.000028 0.000000 -0.000005 -0.000022 -0.012109 187 NI 9 ZZ 0.000027 0.000000 -0.000005 -0.000021 -0.011992 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 190 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 0.000394 191 NI 9 XX -0.000141 0.000000 0.000026 0.000099 -0.009493 192 NI 9 YY -0.000140 0.000000 0.000026 0.000099 -0.009400 193 NI 9 ZZ -0.000140 0.000000 0.000026 0.000099 -0.009452 194 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 196 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 -0.000152 11 12 13 14 15 -2.5033 -2.4761 -2.4722 -1.0461 -0.9234 A' A' A'' A' A' 1 O 1 S 0.000000 0.000000 0.000000 -0.092362 -0.065607 2 O 1 S -0.000003 0.000002 0.000000 -0.154156 -0.109624 3 O 1 S 0.000097 -0.000071 0.000000 0.031034 0.010746 4 O 1 S -0.000211 0.000155 0.000000 0.447836 0.351928 5 O 1 S 0.000071 -0.000053 0.000000 0.200174 0.141402 6 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 Y 0.000000 0.000000 0.000000 0.030319 0.015749 8 O 1 Z 0.000000 0.000000 0.000000 -0.114403 -0.059211 9 O 1 X 0.000000 0.000000 0.000001 0.000000 0.000000 10 O 1 Y -0.000001 0.000002 0.000000 0.013977 0.006388 11 O 1 Z 0.000004 -0.000003 0.000000 -0.052196 -0.024599 12 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 1 Y 0.000005 -0.000005 0.000000 0.002069 -0.000967 14 O 1 Z -0.000022 0.000017 0.000000 -0.008401 0.005236 15 O 1 XX 0.000048 -0.000036 0.000000 -0.022172 -0.020907 16 O 1 YY 0.000048 -0.000036 0.000000 -0.020347 -0.018916 17 O 1 ZZ 0.000047 -0.000035 0.000000 -0.004245 -0.010992 18 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 YZ 0.000000 0.000000 0.000000 -0.005268 -0.002608 21 O XXX 0.000000 0.000000 0.000000 0.000000 0.000000 22 O YYY 0.000000 -0.000001 0.000000 -0.000390 0.000276 23 O ZZZ 0.000000 0.000000 0.000000 -0.005914 -0.004322 24 O XXY 0.000000 0.000000 0.000000 -0.000185 0.000000 25 O XXZ -0.000001 0.000001 0.000000 0.000671 0.000084 26 O YYX 0.000000 0.000000 0.000000 0.000000 0.000000 27 O YYZ -0.000001 0.000000 0.000000 0.000104 -0.000622 28 O ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 29 O ZZY 0.000000 0.000000 0.000000 0.002518 0.001417 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000000 0.000000 0.000000 -0.082855 0.018981 32 C 2 S 0.000000 0.000000 0.000000 -0.126193 0.029118 33 C 2 S 0.000021 -0.000016 0.000000 0.068251 -0.009357 34 C 2 S -0.000051 0.000039 0.000000 0.269307 -0.079115 35 C 2 S -0.000010 0.000008 0.000000 0.044814 0.005150 36 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 2 Y -0.000001 0.000000 0.000000 -0.026285 -0.050406 38 C 2 Z 0.000003 -0.000002 0.000000 0.096750 0.190597 39 C 2 X 0.000000 0.000000 -0.000001 0.000000 0.000000 40 C 2 Y 0.000008 -0.000006 0.000000 -0.007110 -0.021154 41 C 2 Z -0.000030 0.000023 0.000000 0.030256 0.079902 42 C 2 X 0.000000 0.000000 -0.000005 0.000000 0.000000 43 C 2 Y 0.000005 -0.000004 0.000000 -0.002878 -0.001299 44 C 2 Z -0.000018 0.000014 0.000000 0.012004 0.005449 45 C 2 XX 0.000010 -0.000008 0.000000 0.007664 -0.017822 46 C 2 YY 0.000011 -0.000008 0.000000 -0.006613 0.004240 47 C 2 ZZ 0.000012 -0.000009 0.000000 0.032647 0.014228 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 2 YZ 0.000000 0.000000 0.000000 -0.012894 -0.003292 51 C XXX 0.000000 0.000000 0.000000 0.000000 0.000000 52 C YYY -0.000001 0.000001 0.000000 0.001338 0.002772 53 C ZZZ 0.000005 -0.000004 0.000000 0.004724 -0.000340 54 C XXY -0.000001 0.000000 0.000000 0.001993 0.000290 55 C XXZ 0.000002 -0.000002 0.000000 -0.008354 -0.000502 56 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 57 C YYZ 0.000002 -0.000002 0.000000 -0.001735 -0.003976 58 C ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 59 C ZZY -0.000001 0.000000 0.000000 -0.003253 -0.002644 60 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 3 S 0.000000 0.000000 0.000000 -0.035644 0.070097 62 N 3 S 0.000000 0.000000 0.000000 -0.057558 0.113669 63 N 3 S -0.000010 0.000007 -0.000004 0.016664 -0.032848 64 N 3 S 0.000023 -0.000016 0.000008 0.148603 -0.303446 65 N 3 S -0.000017 0.000012 -0.000004 0.077931 -0.155109 66 N 3 X 0.000001 0.000000 0.000000 0.026519 -0.028798 67 N 3 Y 0.000000 0.000000 0.000000 -0.001104 -0.014301 68 N 3 Z 0.000000 0.000000 0.000000 0.023844 0.003019 69 N 3 X -0.000006 0.000004 0.000000 0.016720 -0.012311 70 N 3 Y -0.000001 0.000000 0.000000 0.000355 -0.009428 71 N 3 Z 0.000002 -0.000001 0.000001 0.011911 0.003715 72 N 3 X -0.000005 0.000004 -0.000001 0.007828 -0.003519 73 N 3 Y -0.000002 0.000002 0.000001 0.000790 -0.002696 74 N 3 Z 0.000005 -0.000004 -0.000003 -0.000432 0.001770 75 N 3 XX -0.000005 0.000003 -0.000002 0.000764 -0.005291 76 N 3 YY -0.000005 0.000004 -0.000002 -0.005714 0.009582 77 N 3 ZZ -0.000005 0.000003 -0.000002 0.001025 0.001120 78 N 3 XY 0.000000 0.000000 0.000000 -0.000681 0.000417 79 N 3 XZ 0.000000 0.000000 0.000000 0.002305 -0.000093 80 N 3 YZ 0.000000 0.000000 0.000000 -0.002401 0.004094 81 N XXX 0.000001 -0.000001 0.000000 -0.001158 -0.003068 82 N YYY 0.000000 0.000000 0.000000 0.000200 0.000325 83 N ZZZ 0.000000 0.000000 0.000000 -0.000075 0.001818 84 N XXY 0.000000 0.000000 0.000000 -0.000147 0.000149 85 N XXZ 0.000000 0.000000 0.000000 0.001264 -0.003191 86 N YYX 0.000001 0.000000 0.000000 -0.000805 0.000152 87 N YYZ 0.000000 0.000000 0.000000 -0.000736 0.000359 88 N ZZX 0.000001 0.000000 0.000000 0.000478 0.000726 89 N ZZY 0.000000 0.000000 0.000000 0.000163 -0.001864 90 N XYZ 0.000000 0.000000 0.000000 -0.000588 0.000038 91 N 4 S 0.000000 0.000000 0.000000 -0.035644 0.070097 92 N 4 S 0.000000 0.000000 0.000000 -0.057558 0.113669 93 N 4 S -0.000010 0.000007 0.000004 0.016664 -0.032848 94 N 4 S 0.000023 -0.000016 -0.000008 0.148603 -0.303446 95 N 4 S -0.000017 0.000012 0.000004 0.077931 -0.155109 96 N 4 X -0.000001 0.000000 0.000000 -0.026519 0.028798 97 N 4 Y 0.000000 0.000000 0.000000 -0.001104 -0.014301 98 N 4 Z 0.000000 0.000000 0.000000 0.023844 0.003019 99 N 4 X 0.000006 -0.000004 0.000000 -0.016720 0.012311 100 N 4 Y -0.000001 0.000000 0.000000 0.000355 -0.009428 101 N 4 Z 0.000002 -0.000001 -0.000001 0.011911 0.003715 102 N 4 X 0.000005 -0.000004 -0.000001 -0.007828 0.003519 103 N 4 Y -0.000002 0.000002 -0.000001 0.000790 -0.002696 104 N 4 Z 0.000005 -0.000004 0.000003 -0.000432 0.001770 105 N 4 XX -0.000005 0.000003 0.000002 0.000764 -0.005291 106 N 4 YY -0.000005 0.000004 0.000002 -0.005714 0.009582 107 N 4 ZZ -0.000005 0.000003 0.000002 0.001025 0.001120 108 N 4 XY 0.000000 0.000000 0.000000 0.000681 -0.000417 109 N 4 XZ 0.000000 0.000000 0.000000 -0.002305 0.000093 110 N 4 YZ 0.000000 0.000000 0.000000 -0.002401 0.004094 111 N XXX -0.000001 0.000001 0.000000 0.001158 0.003068 112 N YYY 0.000000 0.000000 0.000000 0.000200 0.000325 113 N ZZZ 0.000000 0.000000 0.000000 -0.000075 0.001818 114 N XXY 0.000000 0.000000 0.000000 -0.000147 0.000149 115 N XXZ 0.000000 0.000000 0.000000 0.001264 -0.003191 116 N YYX -0.000001 0.000000 0.000000 0.000805 -0.000152 117 N YYZ 0.000000 0.000000 0.000000 -0.000736 0.000359 118 N ZZX -0.000001 0.000000 0.000000 -0.000478 -0.000726 119 N ZZY 0.000000 0.000000 0.000000 0.000163 -0.001864 120 N XYZ 0.000000 0.000000 0.000000 0.000588 -0.000038 121 H 5 S 0.000000 0.000000 0.000000 0.020134 -0.042193 122 H 5 S -0.000004 0.000003 0.000001 0.016574 -0.035561 123 H 5 S 0.000001 0.000000 -0.000001 0.002192 -0.001667 124 H 5 X 0.000000 0.000000 0.000000 0.003476 -0.005073 125 H 5 Y 0.000000 0.000000 0.000000 -0.000210 -0.000267 126 H 5 Z 0.000000 0.000000 0.000000 -0.000791 0.003455 127 H 6 S 0.000000 0.000000 0.000000 0.020134 -0.042193 128 H 6 S -0.000004 0.000003 -0.000001 0.016574 -0.035561 129 H 6 S 0.000001 0.000000 0.000001 0.002192 -0.001667 130 H 6 X 0.000000 0.000000 0.000000 -0.003476 0.005073 131 H 6 Y 0.000000 0.000000 0.000000 -0.000210 -0.000267 132 H 6 Z 0.000000 0.000000 0.000000 -0.000791 0.003455 133 H 7 S 0.000000 0.000000 0.000000 0.017330 -0.053509 134 H 7 S 0.000005 -0.000004 0.000000 0.011658 -0.043701 135 H 7 S -0.000001 0.000001 -0.000002 0.000786 -0.004142 136 H 7 X 0.000000 0.000000 0.000000 0.000435 -0.001777 137 H 7 Y 0.000000 0.000000 0.000000 -0.000980 0.002525 138 H 7 Z 0.000000 0.000000 0.000000 0.002355 -0.006337 139 H 8 S 0.000000 0.000000 0.000000 0.017330 -0.053509 140 H 8 S 0.000005 -0.000004 0.000000 0.011658 -0.043701 141 H 8 S -0.000001 0.000001 0.000002 0.000786 -0.004142 142 H 8 X 0.000000 0.000000 0.000000 -0.000435 0.001777 143 H 8 Y 0.000000 0.000000 0.000000 -0.000980 0.002525 144 H 8 Z 0.000000 0.000000 0.000000 0.002355 -0.006337 145 NI 9 S -0.000001 -0.000001 0.000000 0.000000 0.000000 146 NI 9 S -0.000001 -0.000002 0.000000 0.000000 0.000000 147 NI 9 S -0.000002 -0.000004 0.000000 0.000000 0.000000 148 NI 9 S -0.000001 -0.000002 0.000000 0.000000 0.000000 149 NI 9 S 0.000005 0.000016 0.000000 0.000001 0.000003 150 NI 9 S 0.000019 0.000017 0.000000 0.000000 0.000000 151 NI 9 S -0.000053 -0.000017 0.000000 -0.000008 -0.000013 152 NI 9 S 0.000060 -0.000073 0.000000 0.000985 0.000610 153 NI 9 S 0.000062 0.000014 0.000000 -0.004633 -0.002923 154 NI 9 S -0.000103 0.000038 0.000000 0.005360 0.003336 155 NI 9 X 0.000000 0.000000 -0.150687 0.000000 0.000000 156 NI 9 Y -0.116858 -0.095491 0.000000 0.000000 0.000000 157 NI 9 Z 0.095736 -0.116564 0.000000 0.000000 0.000000 158 NI 9 X 0.000000 0.000000 -0.196618 0.000000 0.000000 159 NI 9 Y -0.152361 -0.124598 0.000000 0.000000 0.000000 160 NI 9 Z 0.124822 -0.152094 0.000000 -0.000001 0.000000 161 NI 9 X 0.000000 0.000000 -0.064326 0.000000 0.000000 162 NI 9 Y -0.050564 -0.040777 0.000000 -0.000001 0.000000 163 NI 9 Z 0.041426 -0.049778 0.000000 0.000002 0.000001 164 NI 9 X 0.000000 0.000000 0.362370 0.000000 0.000000 165 NI 9 Y 0.282217 0.229590 0.000000 0.000002 0.000001 166 NI 9 Z -0.231212 0.280263 0.000000 -0.000006 -0.000004 167 NI 9 X 0.000000 0.000000 0.543842 0.000000 0.000000 168 NI 9 Y 0.422167 0.344772 0.000000 -0.000004 -0.000002 169 NI 9 Z -0.345862 0.420857 0.000000 0.000015 0.000009 170 NI 9 X 0.000000 0.000000 0.237347 0.000000 0.000000 171 NI 9 Y 0.179903 0.150396 0.000000 0.000009 0.000006 172 NI 9 Z -0.147367 0.183561 0.000000 -0.000035 -0.000021 173 NI 9 X 0.000000 0.000000 0.012154 0.000000 0.000000 174 NI 9 Y 0.009849 0.007568 0.000000 -0.000017 -0.000011 175 NI 9 Z -0.008060 0.009231 0.000000 0.000064 0.000041 176 NI 9 X 0.000000 0.000000 0.001656 0.000000 0.000000 177 NI 9 Y 0.001560 0.001037 0.000000 0.000016 0.000011 178 NI 9 Z -0.001278 0.001266 0.000000 -0.000062 -0.000041 179 NI 9 XX -0.000013 0.000006 0.000000 0.000006 0.000015 180 NI 9 YY 0.000000 -0.000007 0.000000 0.000006 0.000015 181 NI 9 ZZ -0.000021 0.000017 0.000000 0.000007 0.000016 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000015 0.000000 0.000000 184 NI 9 YZ 0.000000 0.000023 0.000000 0.000000 0.000000 185 NI 9 XX -0.000010 -0.000004 0.000000 0.000371 0.000243 186 NI 9 YY 0.000022 0.000016 0.000000 0.000371 0.000243 187 NI 9 ZZ 0.000006 -0.000025 0.000000 0.000369 0.000241 188 NI 9 XY 0.000000 0.000000 0.000022 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 -0.000016 0.000000 0.000000 190 NI 9 YZ -0.000028 0.000010 0.000000 0.000000 0.000001 191 NI 9 XX 0.000028 -0.000010 0.000000 -0.001349 -0.000837 192 NI 9 YY 0.000025 -0.000013 0.000000 -0.001348 -0.000837 193 NI 9 ZZ -0.000001 0.000008 0.000000 -0.001344 -0.000830 194 NI 9 XY 0.000000 0.000000 -0.000002 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000012 0.000000 0.000000 196 NI 9 YZ 0.000020 0.000004 0.000000 -0.000001 -0.000002 16 17 18 19 20 -0.8859 -0.6242 -0.5613 -0.5489 -0.4808 A'' A' A'' A' A'' 1 O 1 S 0.000000 0.029108 0.000000 0.030383 0.000000 2 O 1 S 0.000000 0.049192 0.000000 0.051778 0.000000 3 O 1 S 0.000000 -0.006421 0.000000 -0.008049 0.000000 4 O 1 S 0.000000 -0.161409 0.000000 -0.164892 0.000000 5 O 1 S 0.000000 -0.092970 0.000000 -0.149461 0.000000 6 O 1 X -0.024581 0.000000 0.102095 0.000000 -0.055630 7 O 1 Y 0.000000 0.005026 0.000000 0.014449 0.000000 8 O 1 Z 0.000000 -0.035662 0.000000 -0.065466 0.000000 9 O 1 X -0.011662 0.000000 0.065211 0.000000 -0.034987 10 O 1 Y 0.000000 0.003393 0.000000 0.004510 0.000000 11 O 1 Z 0.000000 -0.023025 0.000000 -0.029125 0.000000 12 O 1 X -0.002730 0.000000 0.022490 0.000000 -0.012477 13 O 1 Y 0.000000 0.001698 0.000000 0.004703 0.000000 14 O 1 Z 0.000000 -0.018307 0.000000 -0.012811 0.000000 15 O 1 XX 0.000000 0.006403 0.000000 0.007018 0.000000 16 O 1 YY 0.000000 0.006105 0.000000 0.005047 0.000000 17 O 1 ZZ 0.000000 0.007887 0.000000 0.011213 0.000000 18 O 1 XY -0.001093 0.000000 0.002727 0.000000 -0.001262 19 O 1 XZ 0.004054 0.000000 -0.010563 0.000000 0.005042 20 O 1 YZ 0.000000 0.000039 0.000000 -0.001762 0.000000 21 O XXX -0.000235 0.000000 -0.000426 0.000000 0.000628 22 O YYY 0.000000 -0.000575 0.000000 0.000595 0.000000 23 O ZZZ 0.000000 0.001953 0.000000 -0.002341 0.000000 24 O XXY 0.000000 -0.000199 0.000000 0.000315 0.000000 25 O XXZ 0.000000 0.000699 0.000000 -0.000616 0.000000 26 O YYX -0.000207 0.000000 0.000162 0.000000 -0.000126 27 O YYZ 0.000000 0.000958 0.000000 -0.000535 0.000000 28 O ZZX -0.001783 0.000000 0.003242 0.000000 -0.001458 29 O ZZY 0.000000 -0.000335 0.000000 0.000682 0.000000 30 O XYZ 0.000530 0.000000 -0.000963 0.000000 0.000423 31 C 2 S 0.000000 -0.071424 0.000000 -0.019162 0.000000 32 C 2 S 0.000000 -0.112131 0.000000 -0.030084 0.000000 33 C 2 S 0.000000 0.048724 0.000000 0.002335 0.000000 34 C 2 S 0.000000 0.304154 0.000000 0.113462 0.000000 35 C 2 S 0.000000 0.076904 0.000000 0.056345 0.000000 36 C 2 X -0.154767 0.000000 0.256252 0.000000 -0.206895 37 C 2 Y 0.000000 0.026292 0.000000 -0.015157 0.000000 38 C 2 Z 0.000000 -0.154200 0.000000 0.029817 0.000000 39 C 2 X -0.063387 0.000000 0.140331 0.000000 -0.084933 40 C 2 Y 0.000000 0.018309 0.000000 -0.015243 0.000000 41 C 2 Z 0.000000 -0.078375 0.000000 0.038801 0.000000 42 C 2 X -0.002347 0.000000 0.011190 0.000000 -0.018214 43 C 2 Y 0.000000 0.009287 0.000000 0.009552 0.000000 44 C 2 Z 0.000000 -0.020920 0.000000 -0.038056 0.000000 45 C 2 XX 0.000000 0.012503 0.000000 0.019313 0.000000 46 C 2 YY 0.000000 -0.004416 0.000000 -0.007580 0.000000 47 C 2 ZZ 0.000000 0.006532 0.000000 -0.021674 0.000000 48 C 2 XY -0.004019 0.000000 -0.000272 0.000000 -0.005020 49 C 2 XZ 0.015893 0.000000 -0.003669 0.000000 0.023603 50 C 2 YZ 0.000000 -0.002988 0.000000 0.005445 0.000000 51 C XXX -0.001299 0.000000 0.000437 0.000000 0.004798 52 C YYY 0.000000 -0.002421 0.000000 0.001756 0.000000 53 C ZZZ 0.000000 0.005263 0.000000 0.000047 0.000000 54 C XXY 0.000000 0.000897 0.000000 0.001061 0.000000 55 C XXZ 0.000000 -0.005558 0.000000 -0.003533 0.000000 56 C YYX 0.002612 0.000000 -0.005770 0.000000 0.001762 57 C YYZ 0.000000 0.003499 0.000000 -0.001610 0.000000 58 C ZZX -0.001419 0.000000 -0.001918 0.000000 -0.010163 59 C ZZY 0.000000 -0.000395 0.000000 -0.001777 0.000000 60 C XYZ 0.001354 0.000000 -0.000888 0.000000 0.003885 61 N 3 S -0.085347 0.023068 -0.005826 -0.004078 -0.007020 62 N 3 S -0.138422 0.038086 -0.009365 -0.006165 -0.011850 63 N 3 S 0.031400 -0.014386 -0.010916 -0.018261 0.006523 64 N 3 S 0.393433 -0.099347 0.056050 0.066563 0.028784 65 N 3 S 0.189397 -0.086809 0.039155 0.004148 0.030455 66 N 3 X -0.006135 0.223797 -0.079493 -0.107318 0.272933 67 N 3 Y 0.013437 -0.043119 0.082285 -0.070386 0.015083 68 N 3 Z 0.016217 0.071885 -0.239289 0.230759 -0.093303 69 N 3 X -0.006766 0.132760 -0.036460 -0.063627 0.168419 70 N 3 Y 0.010003 -0.025361 0.046743 -0.041963 0.009828 71 N 3 Z 0.003773 0.038642 -0.132571 0.140665 -0.055018 72 N 3 X -0.004797 0.050677 -0.029362 -0.052662 0.097562 73 N 3 Y 0.003779 -0.013459 0.023307 -0.020461 -0.000704 74 N 3 Z -0.003291 0.021025 -0.063203 0.067400 -0.022289 75 N 3 XX -0.003579 0.005140 -0.013466 -0.004274 -0.007108 76 N 3 YY -0.015052 -0.000338 -0.005028 -0.012522 0.002988 77 N 3 ZZ -0.001399 -0.007233 -0.004485 -0.013950 0.006744 78 N 3 XY -0.001343 0.000616 0.000641 -0.001597 0.000832 79 N 3 XZ 0.000238 0.009725 -0.005666 -0.004250 0.013438 80 N 3 YZ -0.005633 0.003636 -0.005705 0.006105 -0.004337 81 N XXX -0.000363 0.004544 -0.002662 -0.003388 0.001053 82 N YYY -0.000219 0.000803 -0.001168 0.001458 -0.000145 83 N ZZZ -0.000385 0.000600 -0.005484 0.002219 -0.001127 84 N XXY -0.000313 -0.000879 0.001124 -0.000377 -0.000744 85 N XXZ 0.004294 -0.000336 -0.002934 0.001962 -0.000673 86 N YYX 0.000892 -0.002513 -0.000181 0.001064 -0.002056 87 N YYZ -0.000481 0.000071 0.000279 -0.001494 0.000222 88 N ZZX 0.000801 0.000361 -0.002385 -0.001873 0.003177 89 N ZZY 0.001570 -0.001238 0.003552 -0.002749 0.000833 90 N XYZ -0.000182 -0.001395 0.001089 0.000662 -0.001986 91 N 4 S 0.085347 0.023068 0.005826 -0.004078 0.007020 92 N 4 S 0.138422 0.038086 0.009365 -0.006165 0.011850 93 N 4 S -0.031400 -0.014386 0.010916 -0.018261 -0.006523 94 N 4 S -0.393433 -0.099347 -0.056050 0.066563 -0.028784 95 N 4 S -0.189397 -0.086809 -0.039155 0.004148 -0.030455 96 N 4 X -0.006135 -0.223797 -0.079493 0.107318 0.272933 97 N 4 Y -0.013437 -0.043119 -0.082285 -0.070386 -0.015083 98 N 4 Z -0.016217 0.071885 0.239289 0.230759 0.093303 99 N 4 X -0.006766 -0.132760 -0.036460 0.063627 0.168419 100 N 4 Y -0.010003 -0.025361 -0.046743 -0.041963 -0.009828 101 N 4 Z -0.003773 0.038642 0.132571 0.140665 0.055018 102 N 4 X -0.004797 -0.050677 -0.029362 0.052662 0.097562 103 N 4 Y -0.003779 -0.013459 -0.023307 -0.020461 0.000704 104 N 4 Z 0.003291 0.021025 0.063203 0.067400 0.022289 105 N 4 XX 0.003579 0.005140 0.013466 -0.004274 0.007108 106 N 4 YY 0.015052 -0.000338 0.005028 -0.012522 -0.002988 107 N 4 ZZ 0.001399 -0.007233 0.004485 -0.013950 -0.006744 108 N 4 XY -0.001343 -0.000616 0.000641 0.001597 0.000832 109 N 4 XZ 0.000238 -0.009725 -0.005666 0.004250 0.013438 110 N 4 YZ 0.005633 0.003636 0.005705 0.006105 0.004337 111 N XXX -0.000363 -0.004544 -0.002662 0.003388 0.001053 112 N YYY 0.000219 0.000803 0.001168 0.001458 0.000145 113 N ZZZ 0.000385 0.000600 0.005484 0.002219 0.001127 114 N XXY 0.000313 -0.000879 -0.001124 -0.000377 0.000744 115 N XXZ -0.004294 -0.000336 0.002934 0.001962 0.000673 116 N YYX 0.000892 0.002513 -0.000181 -0.001064 -0.002056 117 N YYZ 0.000481 0.000071 -0.000279 -0.001494 -0.000222 118 N ZZX 0.000801 -0.000361 -0.002385 0.001873 0.003177 119 N ZZY -0.001570 -0.001238 -0.003552 -0.002749 -0.000833 120 N XYZ -0.000182 0.001395 0.001089 -0.000662 -0.001986 121 H 5 S 0.067051 -0.084565 -0.018846 0.097304 -0.130517 122 H 5 S 0.055845 -0.087408 -0.026123 0.104436 -0.163729 123 H 5 S 0.005260 -0.021957 -0.008473 0.016519 -0.047543 124 H 5 X 0.007772 -0.004562 -0.005921 0.008860 -0.007747 125 H 5 Y 0.000282 -0.001527 0.002199 -0.000970 -0.000688 126 H 5 Z -0.004076 0.007918 -0.005493 -0.000931 0.008148 127 H 6 S -0.067051 -0.084565 0.018846 0.097304 0.130517 128 H 6 S -0.055845 -0.087408 0.026123 0.104436 0.163729 129 H 6 S -0.005260 -0.021957 0.008473 0.016519 0.047543 130 H 6 X 0.007772 0.004562 -0.005921 -0.008860 -0.007747 131 H 6 Y -0.000282 -0.001527 -0.002199 -0.000970 0.000688 132 H 6 Z 0.004076 0.007918 0.005493 -0.000931 -0.008148 133 H 7 S 0.061370 -0.061234 0.116519 -0.106545 0.050159 134 H 7 S 0.050968 -0.066166 0.135749 -0.129854 0.068679 135 H 7 S 0.002454 -0.017478 0.031484 -0.042575 0.025170 136 H 7 X -0.000088 0.005587 -0.001697 -0.005151 0.006907 137 H 7 Y -0.002860 0.002284 -0.004437 0.004030 -0.002365 138 H 7 Z 0.007217 -0.005812 0.009858 -0.008570 0.003743 139 H 8 S -0.061370 -0.061234 -0.116519 -0.106545 -0.050159 140 H 8 S -0.050968 -0.066166 -0.135749 -0.129854 -0.068679 141 H 8 S -0.002454 -0.017478 -0.031484 -0.042575 -0.025170 142 H 8 X -0.000088 -0.005587 -0.001697 0.005151 0.006907 143 H 8 Y 0.002860 0.002284 0.004437 0.004030 0.002365 144 H 8 Z -0.007217 -0.005812 -0.009858 -0.008570 -0.003743 145 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 146 NI 9 S 0.000000 0.000000 0.000000 0.000001 0.000000 147 NI 9 S 0.000000 -0.000002 0.000000 -0.000002 0.000000 148 NI 9 S 0.000000 -0.000001 0.000000 -0.000002 0.000000 149 NI 9 S 0.000000 -0.000013 0.000000 -0.000022 0.000000 150 NI 9 S 0.000000 0.000000 0.000000 -0.000001 0.000000 151 NI 9 S 0.000000 0.000049 0.000000 0.000082 0.000000 152 NI 9 S 0.000000 -0.001112 0.000000 -0.002152 0.000000 153 NI 9 S 0.000000 0.005491 0.000000 0.010544 0.000000 154 NI 9 S 0.000000 -0.006125 0.000000 -0.011834 0.000000 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 156 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000000 157 NI 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 159 NI 9 Y 0.000000 0.000000 0.000000 -0.000001 0.000000 160 NI 9 Z 0.000000 0.000001 0.000000 0.000002 0.000000 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 162 NI 9 Y 0.000000 0.000001 0.000000 0.000001 0.000000 163 NI 9 Z 0.000000 -0.000003 0.000000 -0.000005 0.000000 164 NI 9 X 0.000000 0.000000 0.000001 0.000000 0.000000 165 NI 9 Y 0.000000 -0.000002 0.000000 -0.000003 0.000000 166 NI 9 Z 0.000000 0.000007 0.000000 0.000012 0.000000 167 NI 9 X 0.000000 0.000000 -0.000002 0.000000 0.000001 168 NI 9 Y 0.000000 0.000005 0.000000 0.000009 0.000000 169 NI 9 Z 0.000000 -0.000019 0.000000 -0.000035 0.000000 170 NI 9 X 0.000000 0.000000 0.000005 0.000000 -0.000001 171 NI 9 Y 0.000000 -0.000012 0.000000 -0.000020 0.000000 172 NI 9 Z 0.000000 0.000043 0.000000 0.000078 0.000000 173 NI 9 X 0.000001 0.000000 -0.000011 0.000000 0.000003 174 NI 9 Y 0.000000 0.000024 0.000000 0.000041 0.000000 175 NI 9 Z 0.000000 -0.000088 0.000000 -0.000159 0.000000 176 NI 9 X -0.000001 0.000000 0.000013 0.000000 -0.000003 177 NI 9 Y 0.000000 -0.000027 0.000000 -0.000048 0.000000 178 NI 9 Z 0.000000 0.000101 0.000000 0.000184 0.000000 179 NI 9 XX 0.000000 -0.000060 0.000000 -0.000098 0.000000 180 NI 9 YY 0.000000 -0.000061 0.000000 -0.000100 0.000000 181 NI 9 ZZ 0.000000 -0.000064 0.000000 -0.000106 0.000000 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 184 NI 9 YZ 0.000000 0.000002 0.000000 0.000003 0.000000 185 NI 9 XX 0.000000 -0.000485 0.000000 -0.000916 0.000000 186 NI 9 YY 0.000000 -0.000485 0.000000 -0.000916 0.000000 187 NI 9 ZZ 0.000000 -0.000480 0.000000 -0.000911 0.000000 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 190 NI 9 YZ 0.000000 -0.000001 0.000000 -0.000001 0.000000 191 NI 9 XX 0.000000 0.001528 0.000000 0.002953 0.000000 192 NI 9 YY 0.000000 0.001526 0.000000 0.002950 0.000000 193 NI 9 ZZ 0.000000 0.001504 0.000000 0.002919 0.000000 194 NI 9 XY 0.000000 0.000000 0.000001 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 -0.000002 0.000000 0.000001 196 NI 9 YZ 0.000000 0.000008 0.000000 0.000010 0.000000 21 22 23 24 25 -0.4320 -0.4145 -0.2837 -0.2733 -0.2670 A' A' A'' A' A'' 1 O 1 S 0.011618 -0.049754 0.000000 0.000141 0.000000 2 O 1 S 0.019699 -0.083224 0.000000 0.000209 0.000000 3 O 1 S 0.000641 -0.038120 0.000000 0.001305 0.000000 4 O 1 S -0.071233 0.379390 0.000000 -0.002561 0.000000 5 O 1 S -0.062980 0.273485 0.000000 -0.020891 0.000000 6 O 1 X 0.000000 0.000000 -0.151488 0.000000 0.461224 7 O 1 Y 0.238006 -0.054650 0.000000 0.374446 0.000000 8 O 1 Z -0.017218 0.399291 0.000000 0.090466 0.000000 9 O 1 X 0.000000 0.000000 -0.110173 0.000000 0.326108 10 O 1 Y 0.160611 -0.022834 0.000000 0.268763 0.000000 11 O 1 Z -0.002912 0.220021 0.000000 0.074804 0.000000 12 O 1 X 0.000000 0.000000 -0.075612 0.000000 0.248747 13 O 1 Y 0.081345 -0.021926 0.000000 0.204541 0.000000 14 O 1 Z -0.004053 0.150386 0.000000 0.044695 0.000000 15 O 1 XX 0.002879 -0.028346 0.000000 0.000657 0.000000 16 O 1 YY 0.010109 -0.028878 0.000000 0.006845 0.000000 17 O 1 ZZ 0.000840 -0.055316 0.000000 -0.005151 0.000000 18 O 1 XY 0.000000 0.000000 -0.003271 0.000000 0.002829 19 O 1 XZ 0.000000 0.000000 0.004545 0.000000 -0.012877 20 O 1 YZ -0.015448 0.004929 0.000000 -0.012227 0.000000 21 O XXX 0.000000 0.000000 0.001432 0.000000 -0.002497 22 O YYY -0.000787 -0.000037 0.000000 -0.001141 0.000000 23 O ZZZ 0.000696 0.006428 0.000000 -0.001111 0.000000 24 O XXY -0.000998 0.000209 0.000000 -0.001357 0.000000 25 O XXZ 0.000163 -0.001640 0.000000 -0.000861 0.000000 26 O YYX 0.000000 0.000000 0.000062 0.000000 -0.000432 27 O YYZ -0.001508 -0.000173 0.000000 -0.001264 0.000000 28 O ZZX 0.000000 0.000000 0.000314 0.000000 0.000360 29 O ZZY 0.002442 -0.002071 0.000000 0.000373 0.000000 30 O XYZ 0.000000 0.000000 0.000709 0.000000 -0.000003 31 C 2 S -0.011316 0.031025 0.000000 0.002371 0.000000 32 C 2 S -0.018081 0.049599 0.000000 0.003955 0.000000 33 C 2 S 0.012675 0.024015 0.000000 -0.015190 0.000000 34 C 2 S 0.040346 -0.266475 0.000000 0.021389 0.000000 35 C 2 S 0.024818 -0.022839 0.000000 0.015684 0.000000 36 C 2 X 0.000000 0.000000 -0.019698 0.000000 -0.014168 37 C 2 Y 0.294877 0.130181 0.000000 0.052934 0.000000 38 C 2 Z 0.121008 -0.254123 0.000000 0.025336 0.000000 39 C 2 X 0.000000 0.000000 -0.025157 0.000000 0.106216 40 C 2 Y 0.187348 0.074245 0.000000 0.053399 0.000000 41 C 2 Z 0.071225 -0.120275 0.000000 0.035851 0.000000 42 C 2 X 0.000000 0.000000 -0.014276 0.000000 0.058704 43 C 2 Y 0.056016 -0.007690 0.000000 0.051159 0.000000 44 C 2 Z -0.012495 0.082438 0.000000 0.035220 0.000000 45 C 2 XX 0.000281 0.040190 0.000000 -0.007756 0.000000 46 C 2 YY -0.000856 0.022784 0.000000 -0.028421 0.000000 47 C 2 ZZ 0.009326 -0.001971 0.000000 0.017586 0.000000 48 C 2 XY 0.000000 0.000000 -0.028192 0.000000 -0.025630 49 C 2 XZ 0.000000 0.000000 -0.027177 0.000000 0.054635 50 C 2 YZ 0.003681 0.010784 0.000000 0.044636 0.000000 51 C XXX 0.000000 0.000000 0.004771 0.000000 -0.018772 52 C YYY -0.006611 -0.003594 0.000000 -0.003426 0.000000 53 C ZZZ 0.007777 -0.005412 0.000000 0.002345 0.000000 54 C XXY 0.004994 0.000255 0.000000 -0.006482 0.000000 55 C XXZ 0.000136 0.001731 0.000000 -0.002118 0.000000 56 C YYX 0.000000 0.000000 -0.001036 0.000000 -0.005273 57 C YYZ -0.008287 0.000695 0.000000 -0.006380 0.000000 58 C ZZX 0.000000 0.000000 -0.000142 0.000000 0.007556 59 C ZZY 0.007132 0.005791 0.000000 0.004767 0.000000 60 C XYZ 0.000000 0.000000 0.006703 0.000000 -0.002129 61 N 3 S 0.006742 -0.005192 0.013802 -0.005677 -0.015558 62 N 3 S 0.011369 -0.009315 0.022817 -0.009308 -0.027314 63 N 3 S -0.005971 0.025078 0.011620 -0.008234 0.037395 64 N 3 S -0.027816 -0.024222 -0.112712 0.054098 0.012544 65 N 3 S -0.028360 0.051287 -0.077106 0.022311 0.222504 66 N 3 X 0.004114 0.039067 -0.006444 -0.010910 0.083327 67 N 3 Y 0.185520 0.007278 0.323712 -0.219908 0.084228 68 N 3 Z 0.047225 0.093289 0.075170 -0.073635 0.111241 69 N 3 X 0.003564 0.018860 -0.014178 -0.001804 0.086504 70 N 3 Y 0.131569 0.009890 0.243380 -0.164088 0.065446 71 N 3 Z 0.034834 0.058381 0.056296 -0.054650 0.095263 72 N 3 X -0.003751 0.038845 0.017823 -0.000197 0.053107 73 N 3 Y 0.081769 0.006471 0.224118 -0.174262 0.069782 74 N 3 Z 0.031150 0.021833 0.061529 -0.084423 0.060542 75 N 3 XX -0.003029 0.018685 0.007629 -0.005630 0.014787 76 N 3 YY -0.000845 0.009367 0.012335 -0.008890 0.014637 77 N 3 ZZ 0.001410 0.005085 0.011863 -0.003951 0.008738 78 N 3 XY 0.008744 0.002517 -0.000386 -0.001106 0.001288 79 N 3 XZ 0.002449 -0.001947 0.000969 0.000355 -0.002782 80 N 3 YZ 0.005249 0.004437 0.001018 0.001301 0.003543 81 N XXX -0.000746 0.003954 0.002142 -0.000585 -0.005734 82 N YYY -0.003352 -0.000534 -0.005092 0.003120 -0.001267 83 N ZZZ 0.001386 -0.000436 0.002300 -0.001136 -0.003834 84 N XXY 0.003301 0.000367 0.001748 -0.002639 0.000819 85 N XXZ 0.001013 0.000788 0.001432 -0.001849 -0.001447 86 N YYX -0.000797 0.000283 -0.000094 -0.000422 -0.002545 87 N YYZ -0.002976 -0.000913 -0.004253 0.002360 -0.002900 88 N ZZX 0.000492 -0.001324 0.001472 0.000529 -0.004205 89 N ZZY 0.001555 -0.000026 0.001439 0.000114 0.001434 90 N XYZ 0.000887 0.000508 -0.000518 0.001439 -0.000096 91 N 4 S 0.006742 -0.005192 -0.013802 -0.005677 0.015558 92 N 4 S 0.011369 -0.009315 -0.022817 -0.009308 0.027314 93 N 4 S -0.005971 0.025078 -0.011620 -0.008234 -0.037395 94 N 4 S -0.027816 -0.024222 0.112712 0.054098 -0.012544 95 N 4 S -0.028360 0.051287 0.077106 0.022311 -0.222504 96 N 4 X -0.004114 -0.039067 -0.006444 0.010910 0.083327 97 N 4 Y 0.185520 0.007278 -0.323712 -0.219908 -0.084228 98 N 4 Z 0.047225 0.093289 -0.075170 -0.073635 -0.111241 99 N 4 X -0.003564 -0.018860 -0.014178 0.001804 0.086504 100 N 4 Y 0.131569 0.009890 -0.243380 -0.164088 -0.065446 101 N 4 Z 0.034834 0.058381 -0.056296 -0.054650 -0.095263 102 N 4 X 0.003751 -0.038845 0.017823 0.000197 0.053107 103 N 4 Y 0.081769 0.006471 -0.224118 -0.174262 -0.069782 104 N 4 Z 0.031150 0.021833 -0.061529 -0.084423 -0.060542 105 N 4 XX -0.003029 0.018685 -0.007629 -0.005630 -0.014787 106 N 4 YY -0.000845 0.009367 -0.012335 -0.008890 -0.014637 107 N 4 ZZ 0.001410 0.005085 -0.011863 -0.003951 -0.008738 108 N 4 XY -0.008744 -0.002517 -0.000386 0.001106 0.001288 109 N 4 XZ -0.002449 0.001947 0.000969 -0.000355 -0.002782 110 N 4 YZ 0.005249 0.004437 -0.001018 0.001301 -0.003543 111 N XXX 0.000746 -0.003954 0.002142 0.000585 -0.005734 112 N YYY -0.003352 -0.000534 0.005092 0.003120 0.001267 113 N ZZZ 0.001386 -0.000436 -0.002300 -0.001136 0.003834 114 N XXY 0.003301 0.000367 -0.001748 -0.002639 -0.000819 115 N XXZ 0.001013 0.000788 -0.001432 -0.001849 0.001447 116 N YYX 0.000797 -0.000283 -0.000094 0.000422 -0.002545 117 N YYZ -0.002976 -0.000913 0.004253 0.002360 0.002900 118 N ZZX -0.000492 0.001324 0.001472 -0.000529 -0.004205 119 N ZZY 0.001555 -0.000026 -0.001439 0.000114 -0.001434 120 N XYZ -0.000887 -0.000508 -0.000518 -0.001439 -0.000096 121 H 5 S -0.000131 0.018262 0.007606 -0.007095 0.002461 122 H 5 S -0.008011 0.027141 0.007134 0.007795 -0.012062 123 H 5 S -0.006745 0.029586 0.016556 0.008104 -0.017768 124 H 5 X 0.000019 0.002034 0.000936 0.000655 0.000949 125 H 5 Y 0.006228 0.000415 0.013009 -0.007580 0.004188 126 H 5 Z 0.002099 0.001422 0.003601 -0.002588 0.001417 127 H 6 S -0.000131 0.018262 -0.007606 -0.007095 -0.002461 128 H 6 S -0.008011 0.027141 -0.007134 0.007795 0.012062 129 H 6 S -0.006745 0.029586 -0.016556 0.008104 0.017768 130 H 6 X -0.000019 -0.002034 0.000936 -0.000655 0.000949 131 H 6 Y 0.006228 0.000415 -0.013009 -0.007580 -0.004188 132 H 6 Z 0.002099 0.001422 -0.003601 -0.002588 -0.001417 133 H 7 S 0.007745 -0.043214 0.021257 -0.006657 -0.029677 134 H 7 S 0.009674 -0.071319 0.027336 -0.012608 -0.071328 135 H 7 S 0.001813 -0.016975 0.018825 -0.015859 -0.036715 136 H 7 X 0.000607 0.001437 -0.000539 -0.000983 0.002752 137 H 7 Y 0.005977 0.003024 0.011950 -0.009575 0.005628 138 H 7 Z 0.002716 -0.002891 0.005359 -0.004442 -0.000772 139 H 8 S 0.007745 -0.043214 -0.021257 -0.006657 0.029677 140 H 8 S 0.009674 -0.071319 -0.027336 -0.012608 0.071328 141 H 8 S 0.001813 -0.016975 -0.018825 -0.015859 0.036715 142 H 8 X -0.000607 -0.001437 -0.000539 0.000983 0.002752 143 H 8 Y 0.005977 0.003024 -0.011950 -0.009575 -0.005628 144 H 8 Z 0.002716 -0.002891 -0.005359 -0.004442 0.000772 145 NI 9 S 0.000000 -0.000001 0.000000 0.000000 0.000000 146 NI 9 S 0.000001 -0.000006 0.000000 0.000000 0.000000 147 NI 9 S -0.000004 0.000020 0.000000 0.000000 0.000000 148 NI 9 S -0.000003 0.000015 0.000000 0.000000 0.000000 149 NI 9 S -0.000035 0.000203 0.000000 -0.000003 0.000000 150 NI 9 S -0.000003 0.000018 0.000000 0.000000 0.000000 151 NI 9 S 0.000127 -0.000734 0.000000 0.000010 0.000000 152 NI 9 S -0.002846 0.016108 0.000000 -0.000412 0.000000 153 NI 9 S 0.014060 -0.079678 0.000000 0.001975 0.000000 154 NI 9 S -0.015679 0.088842 0.000000 -0.002224 0.000000 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000001 156 NI 9 Y 0.000000 0.000001 0.000000 0.000001 0.000000 157 NI 9 Z 0.000001 -0.000004 0.000000 0.000000 0.000000 158 NI 9 X 0.000000 0.000000 -0.000001 0.000000 0.000004 159 NI 9 Y 0.000000 0.000005 0.000000 0.000003 0.000000 160 NI 9 Z 0.000003 -0.000017 0.000000 0.000001 0.000000 161 NI 9 X 0.000000 0.000000 0.000001 0.000000 -0.000005 162 NI 9 Y 0.000000 -0.000008 0.000000 -0.000004 0.000000 163 NI 9 Z -0.000006 0.000031 0.000000 -0.000002 0.000000 164 NI 9 X 0.000000 0.000000 -0.000003 0.000000 0.000011 165 NI 9 Y -0.000001 0.000020 0.000000 0.000008 0.000000 166 NI 9 Z 0.000015 -0.000075 0.000000 0.000004 0.000000 167 NI 9 X 0.000000 0.000000 0.000013 0.000000 -0.000043 168 NI 9 Y 0.000003 -0.000068 0.000000 -0.000032 0.000000 169 NI 9 Z -0.000048 0.000249 0.000000 -0.000015 0.000000 170 NI 9 X 0.000000 0.000000 -0.000027 0.000000 0.000089 171 NI 9 Y -0.000006 0.000147 0.000000 0.000066 0.000000 172 NI 9 Z 0.000104 -0.000541 0.000000 0.000032 0.000000 173 NI 9 X 0.000000 0.000000 0.000058 0.000000 -0.000191 174 NI 9 Y 0.000013 -0.000306 0.000000 -0.000142 0.000000 175 NI 9 Z -0.000219 0.001135 0.000000 -0.000068 0.000000 176 NI 9 X 0.000000 0.000000 -0.000077 0.000000 0.000262 177 NI 9 Y -0.000017 0.000379 0.000000 0.000195 0.000000 178 NI 9 Z 0.000268 -0.001402 0.000000 0.000088 0.000000 179 NI 9 XX -0.000150 0.000859 0.000000 -0.000010 0.000000 180 NI 9 YY -0.000154 0.000889 0.000000 -0.000004 0.000000 181 NI 9 ZZ -0.000168 0.000958 0.000000 -0.000025 0.000000 182 NI 9 XY 0.000000 0.000000 -0.000003 0.000000 0.000011 183 NI 9 XZ 0.000000 0.000000 0.000007 0.000000 -0.000030 184 NI 9 YZ 0.000007 -0.000054 0.000000 -0.000013 0.000000 185 NI 9 XX -0.001240 0.007029 0.000000 -0.000168 0.000000 186 NI 9 YY -0.001242 0.007041 0.000000 -0.000168 0.000000 187 NI 9 ZZ -0.001236 0.007016 0.000000 -0.000172 0.000000 188 NI 9 XY 0.000000 0.000000 -0.000001 0.000000 0.000003 189 NI 9 XZ 0.000000 0.000000 0.000001 0.000000 -0.000007 190 NI 9 YZ 0.000002 -0.000008 0.000000 -0.000001 0.000000 191 NI 9 XX 0.003900 -0.022092 0.000000 0.000555 0.000000 192 NI 9 YY 0.003900 -0.022066 0.000000 0.000569 0.000000 193 NI 9 ZZ 0.003845 -0.021816 0.000000 0.000536 0.000000 194 NI 9 XY 0.000000 0.000000 -0.000003 0.000000 0.000012 195 NI 9 XZ 0.000000 0.000000 0.000013 0.000000 -0.000044 196 NI 9 YZ 0.000008 -0.000092 0.000000 -0.000030 0.000000 26 27 28 29 30 -0.1867 -0.1825 -0.1648 -0.1638 -0.1524 A' A'' A' A'' A' 1 O 1 S -0.000013 0.000000 -0.000007 0.000000 0.000110 2 O 1 S -0.000144 0.000000 -0.000067 0.000000 0.000709 3 O 1 S 0.003407 0.000000 0.001541 0.000000 -0.014478 4 O 1 S -0.007330 0.000000 -0.003314 0.000000 0.030859 5 O 1 S 0.003559 0.000000 0.001653 0.000000 -0.016169 6 O 1 X 0.000000 -0.000030 0.000000 0.000019 0.000000 7 O 1 Y -0.000027 0.000000 -0.000017 0.000000 0.000110 8 O 1 Z 0.000082 0.000000 0.000036 0.000000 -0.000487 9 O 1 X 0.000000 -0.000068 0.000000 0.000051 0.000000 10 O 1 Y -0.000099 0.000000 -0.000070 0.000000 0.000435 11 O 1 Z 0.000270 0.000000 0.000119 0.000000 -0.001865 12 O 1 X 0.000000 0.000010 0.000000 -0.000010 0.000000 13 O 1 Y 0.000387 0.000000 0.000206 0.000000 -0.001894 14 O 1 Z -0.001361 0.000000 -0.000635 0.000000 0.007373 15 O 1 XX 0.001672 0.000000 0.000755 0.000000 -0.007079 16 O 1 YY 0.001669 0.000000 0.000753 0.000000 -0.007065 17 O 1 ZZ 0.001636 0.000000 0.000739 0.000000 -0.006875 18 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000002 0.000000 -0.000001 0.000000 20 O 1 YZ 0.000011 0.000000 0.000006 0.000000 -0.000060 21 O XXX 0.000000 0.000011 0.000000 -0.000009 0.000000 22 O YYY 0.000025 0.000000 0.000016 0.000000 -0.000105 23 O ZZZ -0.000038 0.000000 -0.000017 0.000000 0.000265 24 O XXY 0.000012 0.000000 0.000008 0.000000 -0.000048 25 O XXZ -0.000034 0.000000 -0.000015 0.000000 0.000201 26 O YYX 0.000000 0.000005 0.000000 -0.000004 0.000000 27 O YYZ -0.000030 0.000000 -0.000013 0.000000 0.000183 28 O ZZX 0.000000 0.000004 0.000000 -0.000003 0.000000 29 O ZZY -0.000002 0.000000 0.000001 0.000000 0.000014 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000013 0.000000 0.000006 0.000000 -0.000078 32 C 2 S 0.000017 0.000000 0.000008 0.000000 -0.000113 33 C 2 S 0.000977 0.000000 0.000453 0.000000 -0.004530 34 C 2 S -0.002465 0.000000 -0.001144 0.000000 0.011533 35 C 2 S -0.000700 0.000000 -0.000329 0.000000 0.004636 36 C 2 X 0.000000 -0.000006 0.000000 0.000005 0.000000 37 C 2 Y -0.000009 0.000000 -0.000007 0.000000 -0.000010 38 C 2 Z 0.000025 0.000000 0.000010 0.000000 -0.000035 39 C 2 X 0.000000 0.000012 0.000000 -0.000010 0.000000 40 C 2 Y 0.000373 0.000000 0.000153 0.000000 -0.001856 41 C 2 Z -0.001492 0.000000 -0.000702 0.000000 0.006804 42 C 2 X 0.000000 0.000351 0.000000 -0.000283 0.000000 43 C 2 Y 0.000342 0.000000 0.000171 0.000000 -0.001359 44 C 2 Z -0.001226 0.000000 -0.000583 0.000000 0.005023 45 C 2 XX 0.000461 0.000000 0.000214 0.000000 -0.002144 46 C 2 YY 0.000477 0.000000 0.000221 0.000000 -0.002209 47 C 2 ZZ 0.000504 0.000000 0.000233 0.000000 -0.002378 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 -0.000001 0.000000 50 C 2 YZ -0.000009 0.000000 -0.000004 0.000000 0.000056 51 C XXX 0.000000 -0.000001 0.000000 0.000001 0.000000 52 C YYY -0.000044 0.000000 -0.000016 0.000000 0.000227 53 C ZZZ 0.000178 0.000000 0.000083 0.000000 -0.000833 54 C XXY -0.000019 0.000000 -0.000008 0.000000 0.000101 55 C XXZ 0.000087 0.000000 0.000041 0.000000 -0.000404 56 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 57 C YYZ 0.000080 0.000000 0.000037 0.000000 -0.000365 58 C ZZX 0.000000 0.000001 0.000000 -0.000001 0.000000 59 C ZZY -0.000020 0.000000 -0.000007 0.000000 0.000112 60 C XYZ 0.000000 -0.000001 0.000000 0.000000 0.000000 61 N 3 S -0.000004 0.000002 -0.000002 -0.000001 0.000023 62 N 3 S 0.000006 -0.000001 0.000003 0.000001 -0.000002 63 N 3 S -0.000356 0.000143 -0.000171 -0.000111 0.001093 64 N 3 S 0.000841 -0.000336 0.000402 0.000261 -0.002679 65 N 3 S -0.000775 0.000173 -0.000368 -0.000138 0.002679 66 N 3 X 0.000028 -0.000004 0.000013 0.000002 -0.000128 67 N 3 Y 0.000002 -0.000002 0.000004 0.000002 0.000014 68 N 3 Z 0.000010 0.000000 0.000005 -0.000001 -0.000056 69 N 3 X -0.000216 -0.000023 -0.000101 0.000018 0.000880 70 N 3 Y -0.000026 0.000018 -0.000004 -0.000014 0.000149 71 N 3 Z 0.000095 -0.000047 0.000046 0.000036 -0.000353 72 N 3 X -0.000336 0.000044 -0.000159 -0.000036 0.001351 73 N 3 Y -0.000108 -0.000071 -0.000054 0.000057 0.000427 74 N 3 Z 0.000331 0.000211 0.000157 -0.000170 -0.001376 75 N 3 XX -0.000162 0.000072 -0.000078 -0.000056 0.000476 76 N 3 YY -0.000174 0.000070 -0.000083 -0.000054 0.000532 77 N 3 ZZ -0.000175 0.000071 -0.000084 -0.000055 0.000535 78 N 3 XY -0.000003 0.000000 -0.000001 0.000000 0.000012 79 N 3 XZ 0.000002 -0.000001 0.000001 0.000001 -0.000011 80 N 3 YZ 0.000008 0.000000 0.000004 0.000000 -0.000031 81 N XXX 0.000037 0.000003 0.000017 -0.000002 -0.000158 82 N YYY 0.000003 -0.000004 0.000000 0.000003 -0.000016 83 N ZZZ 0.000004 0.000011 0.000002 -0.000008 -0.000022 84 N XXY 0.000000 -0.000002 -0.000001 0.000001 0.000000 85 N XXZ 0.000009 0.000005 0.000004 -0.000004 -0.000047 86 N YYX 0.000020 0.000002 0.000009 -0.000001 -0.000085 87 N YYZ -0.000001 0.000004 -0.000001 -0.000003 -0.000002 88 N ZZX 0.000016 0.000001 0.000007 -0.000001 -0.000063 89 N ZZY -0.000007 -0.000002 -0.000004 0.000002 0.000023 90 N XYZ 0.000001 0.000000 0.000000 0.000000 -0.000004 91 N 4 S -0.000004 -0.000002 -0.000002 0.000001 0.000023 92 N 4 S 0.000006 0.000001 0.000003 -0.000001 -0.000002 93 N 4 S -0.000356 -0.000143 -0.000171 0.000111 0.001093 94 N 4 S 0.000841 0.000336 0.000402 -0.000261 -0.002679 95 N 4 S -0.000775 -0.000173 -0.000368 0.000138 0.002679 96 N 4 X -0.000028 -0.000004 -0.000013 0.000002 0.000128 97 N 4 Y 0.000002 0.000002 0.000004 -0.000002 0.000014 98 N 4 Z 0.000010 0.000000 0.000005 0.000001 -0.000056 99 N 4 X 0.000216 -0.000023 0.000101 0.000018 -0.000880 100 N 4 Y -0.000026 -0.000018 -0.000004 0.000014 0.000149 101 N 4 Z 0.000095 0.000047 0.000046 -0.000036 -0.000353 102 N 4 X 0.000336 0.000044 0.000159 -0.000036 -0.001351 103 N 4 Y -0.000108 0.000071 -0.000054 -0.000057 0.000427 104 N 4 Z 0.000331 -0.000211 0.000157 0.000170 -0.001376 105 N 4 XX -0.000162 -0.000072 -0.000078 0.000056 0.000476 106 N 4 YY -0.000174 -0.000070 -0.000083 0.000054 0.000532 107 N 4 ZZ -0.000175 -0.000071 -0.000084 0.000055 0.000535 108 N 4 XY 0.000003 0.000000 0.000001 0.000000 -0.000012 109 N 4 XZ -0.000002 -0.000001 -0.000001 0.000001 0.000011 110 N 4 YZ 0.000008 0.000000 0.000004 0.000000 -0.000031 111 N XXX -0.000037 0.000003 -0.000017 -0.000002 0.000158 112 N YYY 0.000003 0.000004 0.000000 -0.000003 -0.000016 113 N ZZZ 0.000004 -0.000011 0.000002 0.000008 -0.000022 114 N XXY 0.000000 0.000002 -0.000001 -0.000001 0.000000 115 N XXZ 0.000009 -0.000005 0.000004 0.000004 -0.000047 116 N YYX -0.000020 0.000002 -0.000009 -0.000001 0.000085 117 N YYZ -0.000001 -0.000004 -0.000001 0.000003 -0.000002 118 N ZZX -0.000016 0.000001 -0.000007 -0.000001 0.000063 119 N ZZY -0.000007 0.000002 -0.000004 -0.000002 0.000023 120 N XYZ -0.000001 0.000000 0.000000 0.000000 0.000004 121 H 5 S 0.000004 0.000004 0.000002 -0.000003 -0.000025 122 H 5 S -0.000155 -0.000047 -0.000073 0.000038 0.000607 123 H 5 S -0.000024 0.000065 -0.000012 -0.000053 0.000253 124 H 5 X -0.000015 -0.000002 -0.000007 0.000002 0.000062 125 H 5 Y 0.000003 0.000000 0.000002 0.000000 -0.000012 126 H 5 Z 0.000010 0.000000 0.000005 0.000000 -0.000040 127 H 6 S 0.000004 -0.000004 0.000002 0.000003 -0.000025 128 H 6 S -0.000155 0.000047 -0.000073 -0.000038 0.000607 129 H 6 S -0.000024 -0.000065 -0.000012 0.000053 0.000253 130 H 6 X 0.000015 -0.000002 0.000007 0.000002 -0.000062 131 H 6 Y 0.000003 0.000000 0.000002 0.000000 -0.000012 132 H 6 Z 0.000010 0.000000 0.000005 0.000000 -0.000040 133 H 7 S -0.000016 0.000000 -0.000008 0.000000 0.000078 134 H 7 S 0.000247 0.000022 0.000116 -0.000017 -0.000900 135 H 7 S -0.000098 0.000178 -0.000046 -0.000144 0.000396 136 H 7 X 0.000012 0.000000 0.000005 0.000000 -0.000051 137 H 7 Y -0.000010 -0.000001 -0.000005 0.000001 0.000039 138 H 7 Z 0.000020 0.000000 0.000010 0.000000 -0.000078 139 H 8 S -0.000016 0.000000 -0.000008 0.000000 0.000078 140 H 8 S 0.000247 -0.000022 0.000116 0.000017 -0.000900 141 H 8 S -0.000098 -0.000178 -0.000046 0.000144 0.000396 142 H 8 X -0.000012 0.000000 -0.000005 0.000000 0.000051 143 H 8 Y -0.000010 0.000001 -0.000005 -0.000001 0.000039 144 H 8 Z 0.000020 0.000000 0.000010 0.000000 -0.000078 145 NI 9 S -0.000030 0.000000 0.000041 0.000000 -0.003235 146 NI 9 S -0.000071 0.000000 0.000090 0.000000 -0.007590 147 NI 9 S -0.000061 0.000000 0.000126 0.000000 -0.006850 148 NI 9 S -0.000035 0.000000 0.000084 0.000000 -0.003984 149 NI 9 S 0.000821 0.000000 -0.000769 0.000000 0.086176 150 NI 9 S 0.000633 0.000000 -0.000835 0.000000 0.068453 151 NI 9 S -0.002459 0.000000 0.002043 0.000000 -0.258164 152 NI 9 S 0.013660 0.000000 -0.005231 0.000000 1.441760 153 NI 9 S -0.077880 0.000000 0.034741 0.000000 -8.226563 154 NI 9 S 0.085173 0.000000 -0.039617 0.000000 9.061699 155 NI 9 X 0.000000 -0.000013 0.000000 0.000042 0.000000 156 NI 9 Y 0.000022 0.000000 -0.000024 0.000000 -0.000037 157 NI 9 Z -0.000045 0.000000 -0.000040 0.000000 0.000163 158 NI 9 X 0.000000 -0.000020 0.000000 0.000058 0.000000 159 NI 9 Y 0.000030 0.000000 -0.000033 0.000000 -0.000055 160 NI 9 Z -0.000063 0.000000 -0.000055 0.000000 0.000238 161 NI 9 X 0.000000 0.000001 0.000000 0.000009 0.000000 162 NI 9 Y 0.000007 0.000000 -0.000005 0.000000 0.000003 163 NI 9 Z -0.000006 0.000000 -0.000007 0.000000 0.000000 164 NI 9 X 0.000000 0.000017 0.000000 -0.000098 0.000000 165 NI 9 Y -0.000061 0.000000 0.000056 0.000000 0.000055 166 NI 9 Z 0.000092 0.000000 0.000090 0.000000 -0.000292 167 NI 9 X 0.000000 0.000097 0.000000 -0.000237 0.000000 168 NI 9 Y -0.000106 0.000000 0.000132 0.000000 0.000289 169 NI 9 Z 0.000270 0.000000 0.000229 0.000000 -0.001184 170 NI 9 X 0.000000 -0.000029 0.000000 0.000036 0.000000 171 NI 9 Y 0.000002 0.000000 -0.000015 0.000000 -0.000263 172 NI 9 Z -0.000064 0.000000 -0.000054 0.000000 0.000942 173 NI 9 X 0.000000 0.000397 0.000000 -0.000201 0.000000 174 NI 9 Y 0.000117 0.000000 0.000090 0.000000 0.000986 175 NI 9 Z 0.000481 0.000000 0.000229 0.000000 -0.002795 176 NI 9 X 0.000000 -0.001378 0.000000 0.001781 0.000000 177 NI 9 Y 0.000377 0.000000 -0.000961 0.000000 -0.002867 178 NI 9 Z -0.002482 0.000000 -0.001720 0.000000 0.009690 179 NI 9 XX 0.000688 0.000000 0.608984 0.000000 -0.063335 180 NI 9 YY 0.594731 0.000000 -0.254975 0.000000 0.385017 181 NI 9 ZZ -0.589958 0.000000 -0.356347 0.000000 0.233930 182 NI 9 XY 0.000000 0.537863 0.000000 0.432499 0.000000 183 NI 9 XZ 0.000000 -0.439530 0.000000 0.529544 0.000000 184 NI 9 YZ 0.128288 0.000000 -0.305421 0.000000 -0.480596 185 NI 9 XX 0.007312 0.000000 0.324042 0.000000 0.694517 186 NI 9 YY 0.318885 0.000000 -0.139877 0.000000 0.932083 187 NI 9 ZZ -0.302532 0.000000 -0.194605 0.000000 0.852066 188 NI 9 XY 0.000000 0.282814 0.000000 0.233151 0.000000 189 NI 9 XZ 0.000000 -0.231079 0.000000 0.285428 0.000000 190 NI 9 YZ 0.067432 0.000000 -0.165136 0.000000 -0.255607 191 NI 9 XX -0.019629 0.000000 0.224136 0.000000 -2.111949 192 NI 9 YY 0.173877 0.000000 -0.081220 0.000000 -1.959179 193 NI 9 ZZ -0.211359 0.000000 -0.116820 0.000000 -2.012051 194 NI 9 XY 0.000000 0.177101 0.000000 0.153868 0.000000 195 NI 9 XZ 0.000000 -0.144425 0.000000 0.187999 0.000000 196 NI 9 YZ 0.041826 0.000000 -0.108733 0.000000 -0.163515 31 32 33 34 35 -0.0904 0.0068 0.0532 0.0535 0.0557 A' A' A' A'' A' 1 O 1 S 0.000162 0.009888 -0.000347 0.000000 -0.001160 2 O 1 S 0.000958 0.019773 -0.001581 0.000000 -0.004955 3 O 1 S -0.018793 -0.078576 0.027059 0.000000 0.081361 4 O 1 S 0.039955 0.100350 -0.056986 0.000000 -0.170642 5 O 1 S -0.021610 -0.097319 0.034731 0.000000 0.105318 6 O 1 X 0.000000 0.000000 0.000000 0.000257 0.000000 7 O 1 Y 0.000157 0.025007 0.006706 0.000000 0.044376 8 O 1 Z -0.000589 0.033624 0.002676 0.000000 0.013997 9 O 1 X 0.000000 0.000000 0.000000 -0.000455 0.000000 10 O 1 Y 0.000710 0.020987 0.003282 0.000000 0.030094 11 O 1 Z -0.002496 0.024944 0.003822 0.000000 0.016478 12 O 1 X 0.000000 0.000000 0.000000 0.000480 0.000000 13 O 1 Y -0.002730 0.025488 0.015292 0.000000 0.076565 14 O 1 Z 0.010105 0.025932 -0.010668 0.000000 -0.024142 15 O 1 XX -0.009173 -0.033173 0.013100 0.000000 0.039326 16 O 1 YY -0.009154 -0.035408 0.012922 0.000000 0.038357 17 O 1 ZZ -0.008905 -0.035506 0.012993 0.000000 0.039518 18 O 1 XY 0.000000 0.000000 0.000000 -0.000008 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000038 0.000000 20 O 1 YZ -0.000082 0.001328 0.000353 0.000000 0.001809 21 O XXX 0.000000 0.000000 0.000000 0.000158 0.000000 22 O YYY -0.000165 -0.000598 0.000467 0.000000 0.001034 23 O ZZZ 0.000361 -0.000265 -0.000414 0.000000 -0.001528 24 O XXY -0.000076 -0.000215 0.000217 0.000000 0.000493 25 O XXZ 0.000268 0.000431 -0.000260 0.000000 -0.000795 26 O YYX 0.000000 0.000000 0.000000 0.000068 0.000000 27 O YYZ 0.000244 0.000739 -0.000164 0.000000 -0.000340 28 O ZZX 0.000000 0.000000 0.000000 0.000053 0.000000 29 O ZZY 0.000007 -0.000158 0.000032 0.000000 -0.000281 30 O XYZ 0.000000 0.000000 0.000000 0.000004 0.000000 31 C 2 S -0.000107 -0.008190 0.000196 0.000000 0.000769 32 C 2 S -0.000154 -0.011177 0.000288 0.000000 0.001168 33 C 2 S -0.005980 -0.283972 0.006340 0.000000 0.014688 34 C 2 S 0.015277 0.760413 -0.016588 0.000000 -0.039273 35 C 2 S 0.006387 -0.733995 -0.016571 0.000000 -0.075024 36 C 2 X 0.000000 0.000000 0.000000 -0.000804 0.000000 37 C 2 Y -0.000001 -0.047208 -0.012234 0.000000 -0.076887 38 C 2 Z -0.000043 -0.036282 -0.003076 0.000000 -0.019209 39 C 2 X 0.000000 0.000000 0.000000 -0.001000 0.000000 40 C 2 Y -0.002340 -0.047041 -0.013970 0.000000 -0.092807 41 C 2 Z 0.009001 -0.074825 -0.015902 0.000000 -0.056158 42 C 2 X 0.000000 0.000000 0.000000 0.012180 0.000000 43 C 2 Y -0.001932 -0.026257 -0.006083 0.000000 -0.060149 44 C 2 Z 0.007045 0.175132 -0.018895 0.000000 -0.062560 45 C 2 XX -0.002823 -0.129399 0.003206 0.000000 0.007946 46 C 2 YY -0.002904 -0.131429 0.002685 0.000000 0.004842 47 C 2 ZZ -0.003148 -0.146883 0.003482 0.000000 0.009247 48 C 2 XY 0.000000 0.000000 0.000000 0.000017 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 0.000068 0.000000 50 C 2 YZ 0.000082 0.009543 0.000407 0.000000 0.002793 51 C XXX 0.000000 0.000000 0.000000 0.000013 0.000000 52 C YYY 0.000275 0.002703 0.000774 0.000000 0.004847 53 C ZZZ -0.001098 0.003903 0.001573 0.000000 0.004975 54 C XXY 0.000124 -0.000810 0.000259 0.000000 0.001725 55 C XXZ -0.000525 0.003920 0.000666 0.000000 0.001968 56 C YYX 0.000000 0.000000 0.000000 0.000020 0.000000 57 C YYZ -0.000476 0.002625 0.000658 0.000000 0.002098 58 C ZZX 0.000000 0.000000 0.000000 0.000056 0.000000 59 C ZZY 0.000138 0.001601 0.000356 0.000000 0.002203 60 C XYZ 0.000000 0.000000 0.000000 -0.000021 0.000000 61 N 3 S 0.000039 0.035936 -0.000062 0.000215 -0.000375 62 N 3 S 0.000018 0.072155 -0.000064 0.000364 -0.000820 63 N 3 S 0.001293 -0.379288 -0.001196 0.000065 0.006260 64 N 3 S -0.003259 0.619051 0.003307 -0.001609 -0.010978 65 N 3 S 0.003269 -0.844366 -0.003703 -0.002098 0.006241 66 N 3 X -0.000152 0.037592 0.000223 0.000494 0.001496 67 N 3 Y -0.000001 -0.036847 0.003924 -0.000338 0.025979 68 N 3 Z -0.000067 0.092840 0.002513 0.000519 0.012440 69 N 3 X 0.001066 -0.022575 -0.000270 -0.000353 0.001411 70 N 3 Y 0.000149 -0.006142 0.002098 0.000252 0.012485 71 N 3 Z -0.000433 0.005627 0.001549 -0.000913 0.007850 72 N 3 X 0.001967 0.222662 -0.004808 0.002383 -0.010377 73 N 3 Y 0.000553 -0.154813 0.006966 -0.002547 0.053796 74 N 3 Z -0.001841 0.386727 0.011301 0.006584 0.045728 75 N 3 XX 0.000556 -0.177632 -0.000568 0.000129 0.002915 76 N 3 YY 0.000631 -0.175220 -0.000427 0.000063 0.004019 77 N 3 ZZ 0.000639 -0.169353 -0.000745 0.000156 0.002033 78 N 3 XY 0.000015 -0.000839 -0.000574 -0.000006 -0.003620 79 N 3 XZ -0.000015 -0.005942 -0.000109 -0.000012 -0.000772 80 N 3 YZ -0.000041 -0.004105 -0.000266 -0.000039 -0.001893 81 N XXX -0.000190 0.007916 0.000087 0.000093 0.000113 82 N YYY -0.000014 -0.003723 0.000192 -0.000095 0.001590 83 N ZZZ -0.000033 0.009002 0.000272 0.000237 0.001095 84 N XXY 0.000002 -0.002780 0.000046 -0.000047 0.000516 85 N XXZ -0.000061 0.006592 0.000132 0.000132 0.000436 86 N YYX -0.000103 0.002859 0.000033 0.000055 -0.000029 87 N YYZ -0.000004 0.003740 0.000045 0.000098 0.000096 88 N ZZX -0.000075 0.002431 -0.000001 0.000035 -0.000129 89 N ZZY 0.000032 -0.001056 0.000035 -0.000037 0.000616 90 N XYZ -0.000005 -0.000238 -0.000052 0.000003 -0.000334 91 N 4 S 0.000039 0.035936 -0.000062 -0.000215 -0.000375 92 N 4 S 0.000018 0.072155 -0.000064 -0.000364 -0.000820 93 N 4 S 0.001293 -0.379288 -0.001196 -0.000065 0.006260 94 N 4 S -0.003259 0.619051 0.003307 0.001609 -0.010978 95 N 4 S 0.003269 -0.844366 -0.003703 0.002098 0.006241 96 N 4 X 0.000152 -0.037592 -0.000223 0.000494 -0.001496 97 N 4 Y -0.000001 -0.036847 0.003924 0.000338 0.025979 98 N 4 Z -0.000067 0.092840 0.002513 -0.000519 0.012440 99 N 4 X -0.001066 0.022575 0.000270 -0.000353 -0.001411 100 N 4 Y 0.000149 -0.006142 0.002098 -0.000252 0.012485 101 N 4 Z -0.000433 0.005627 0.001549 0.000913 0.007850 102 N 4 X -0.001967 -0.222662 0.004808 0.002383 0.010377 103 N 4 Y 0.000553 -0.154813 0.006966 0.002547 0.053796 104 N 4 Z -0.001841 0.386727 0.011301 -0.006584 0.045728 105 N 4 XX 0.000556 -0.177632 -0.000568 -0.000129 0.002915 106 N 4 YY 0.000631 -0.175220 -0.000427 -0.000063 0.004019 107 N 4 ZZ 0.000639 -0.169353 -0.000745 -0.000156 0.002033 108 N 4 XY -0.000015 0.000839 0.000574 -0.000006 0.003620 109 N 4 XZ 0.000015 0.005942 0.000109 -0.000012 0.000772 110 N 4 YZ -0.000041 -0.004105 -0.000266 0.000039 -0.001893 111 N XXX 0.000190 -0.007916 -0.000087 0.000093 -0.000113 112 N YYY -0.000014 -0.003723 0.000192 0.000095 0.001590 113 N ZZZ -0.000033 0.009002 0.000272 -0.000237 0.001095 114 N XXY 0.000002 -0.002780 0.000046 0.000047 0.000516 115 N XXZ -0.000061 0.006592 0.000132 -0.000132 0.000436 116 N YYX 0.000103 -0.002859 -0.000033 0.000055 0.000029 117 N YYZ -0.000004 0.003740 0.000045 -0.000098 0.000096 118 N ZZX 0.000075 -0.002431 0.000001 0.000035 0.000129 119 N ZZY 0.000032 -0.001056 0.000035 0.000037 0.000616 120 N XYZ 0.000005 0.000238 0.000052 0.000003 0.000334 121 H 5 S -0.000034 0.026774 0.000278 0.000137 0.001411 122 H 5 S 0.000765 0.053417 -0.000327 -0.000986 0.001206 123 H 5 S 0.000622 0.333073 -0.009497 0.005693 -0.037099 124 H 5 X 0.000075 -0.007000 0.000079 -0.000123 0.000605 125 H 5 Y -0.000015 -0.000712 0.000331 -0.000003 0.002055 126 H 5 Z -0.000045 0.009305 0.000026 0.000070 0.000120 127 H 6 S -0.000034 0.026774 0.000278 -0.000137 0.001411 128 H 6 S 0.000765 0.053417 -0.000327 0.000986 0.001206 129 H 6 S 0.000622 0.333073 -0.009497 -0.005693 -0.037099 130 H 6 X -0.000075 0.007000 -0.000079 -0.000123 -0.000605 131 H 6 Y -0.000015 -0.000712 0.000331 0.000003 0.002055 132 H 6 Z -0.000045 0.009305 0.000026 -0.000070 0.000120 133 H 7 S 0.000110 0.020312 0.000212 0.000193 0.001940 134 H 7 S -0.001138 0.043838 0.003166 0.000528 0.013301 135 H 7 S 0.000692 1.084522 0.004751 0.012343 0.009193 136 H 7 X -0.000066 0.005610 0.000064 -0.000020 0.000071 137 H 7 Y 0.000051 0.011008 0.000300 0.000055 0.001991 138 H 7 Z -0.000106 -0.021999 0.000253 -0.000142 0.001441 139 H 8 S 0.000110 0.020312 0.000212 -0.000193 0.001940 140 H 8 S -0.001138 0.043838 0.003166 -0.000528 0.013301 141 H 8 S 0.000692 1.084522 0.004751 -0.012343 0.009193 142 H 8 X 0.000066 -0.005610 -0.000064 -0.000020 -0.000071 143 H 8 Y 0.000051 0.011008 0.000300 -0.000055 0.001991 144 H 8 Z -0.000106 -0.021999 0.000253 0.000142 0.001441 145 NI 9 S -0.003940 0.000013 0.000047 0.000000 0.000090 146 NI 9 S -0.009439 0.000021 0.000093 0.000000 0.000169 147 NI 9 S -0.007162 0.000076 0.000200 0.000000 0.000438 148 NI 9 S -0.003847 0.000052 0.000131 0.000000 0.000292 149 NI 9 S 0.114492 0.000070 -0.000418 0.000000 -0.000375 150 NI 9 S 0.083828 -0.000270 -0.001003 0.000000 -0.001928 151 NI 9 S -0.349790 -0.000442 0.000913 0.000000 0.000259 152 NI 9 S 2.201879 0.021117 0.013902 0.000000 0.045482 153 NI 9 S -12.270782 -0.101221 -0.057378 0.000000 -0.205123 154 NI 9 S 13.403114 0.110640 0.052461 0.000000 0.199950 155 NI 9 X 0.000000 0.000000 0.000000 0.025097 0.000000 156 NI 9 Y 0.000016 0.000031 0.020857 0.000000 -0.014104 157 NI 9 Z 0.000205 -0.000110 0.014051 0.000000 0.020608 158 NI 9 X 0.000000 0.000000 0.000000 0.035214 0.000000 159 NI 9 Y 0.000019 0.000047 0.029252 0.000000 -0.019761 160 NI 9 Z 0.000302 -0.000165 0.019709 0.000000 0.028877 161 NI 9 X 0.000000 0.000000 0.000000 0.003742 0.000000 162 NI 9 Y 0.000011 -0.000004 0.003170 0.000000 -0.002254 163 NI 9 Z -0.000007 0.000013 0.002101 0.000000 0.003242 164 NI 9 X 0.000000 0.000000 0.000000 -0.054927 0.000000 165 NI 9 Y -0.000056 -0.000046 -0.045834 0.000000 0.031369 166 NI 9 Z -0.000339 0.000161 -0.030748 0.000000 -0.045642 167 NI 9 X 0.000000 0.000000 0.000000 -0.155389 0.000000 168 NI 9 Y -0.000020 -0.000261 -0.129082 0.000000 0.087254 169 NI 9 Z -0.001556 0.000899 -0.086781 0.000000 -0.127248 170 NI 9 X 0.000000 0.000000 0.000000 0.066623 0.000000 171 NI 9 Y -0.000235 0.000257 0.055628 0.000000 -0.039149 172 NI 9 Z 0.001390 -0.000841 0.036054 0.000000 0.055219 173 NI 9 X 0.000000 0.000000 0.000000 -0.176381 0.000000 174 NI 9 Y 0.000439 -0.000599 -0.144489 0.000000 0.096888 175 NI 9 Z -0.003937 0.002023 -0.096160 0.000000 -0.139962 176 NI 9 X 0.000000 0.000000 0.000000 1.114026 0.000000 177 NI 9 Y 0.000198 0.001818 0.921550 0.000000 -0.617609 178 NI 9 Z 0.012302 -0.006350 0.621799 0.000000 0.903825 179 NI 9 XX 0.463866 0.001183 0.002023 0.000000 0.005806 180 NI 9 YY 0.115889 0.001310 0.002074 0.000000 0.005548 181 NI 9 ZZ 0.238595 0.001108 -0.000387 0.000000 0.001895 182 NI 9 XY 0.000000 0.000000 0.000000 -0.000077 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 -0.002176 0.000000 184 NI 9 YZ 0.360973 -0.000089 -0.001922 0.000000 0.001459 185 NI 9 XX 1.330127 0.008957 0.006261 0.000000 0.021423 186 NI 9 YY 1.147395 0.009017 0.006372 0.000000 0.021154 187 NI 9 ZZ 1.212508 0.008858 0.004301 0.000000 0.018291 188 NI 9 XY 0.000000 0.000000 0.000000 0.000030 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 -0.001735 0.000000 190 NI 9 YZ 0.191294 -0.000027 -0.001432 0.000000 0.001220 191 NI 9 XX -2.959438 -0.028171 -0.015639 0.000000 -0.053903 192 NI 9 YY -3.089075 -0.028089 -0.015981 0.000000 -0.053618 193 NI 9 ZZ -3.044475 -0.027895 -0.012434 0.000000 -0.048750 194 NI 9 XY 0.000000 0.000000 0.000000 -0.000353 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.002722 0.000000 196 NI 9 YZ 0.136817 -0.000157 0.001821 0.000000 -0.002175 36 37 38 39 40 0.0558 0.0563 0.0670 0.0973 0.1791 A' A'' A' A'' A' 1 O 1 S 0.001504 0.000000 0.003552 0.000000 -0.017827 2 O 1 S 0.003648 0.000000 0.011243 0.000000 -0.045663 3 O 1 S -0.028968 0.000000 -0.148867 0.000000 0.392558 4 O 1 S 0.054241 0.000000 0.300159 0.000000 -0.746025 5 O 1 S -0.044949 0.000000 -0.205217 0.000000 0.726243 6 O 1 X 0.000000 0.088199 0.000000 -0.001899 0.000000 7 O 1 Y -0.267733 0.000000 0.011466 0.000000 0.042983 8 O 1 Z -0.064524 0.000000 -0.051858 0.000000 0.071182 9 O 1 X 0.000000 0.104985 0.000000 0.009835 0.000000 10 O 1 Y -0.189116 0.000000 0.008493 0.000000 0.003496 11 O 1 Z -0.048435 0.000000 -0.033761 0.000000 -0.009331 12 O 1 X 0.000000 -0.035972 0.000000 -0.023554 0.000000 13 O 1 Y -0.399286 0.000000 0.015587 0.000000 0.165445 14 O 1 Z -0.081772 0.000000 -0.041530 0.000000 0.098630 15 O 1 XX -0.013438 0.000000 -0.070609 0.000000 0.178166 16 O 1 YY -0.008052 0.000000 -0.071724 0.000000 0.184337 17 O 1 ZZ -0.019129 0.000000 -0.074147 0.000000 0.180239 18 O 1 XY 0.000000 -0.000070 0.000000 -0.000706 0.000000 19 O 1 XZ 0.000000 0.000281 0.000000 0.005846 0.000000 20 O 1 YZ -0.009536 0.000000 0.001208 0.000000 -0.000759 21 O XXX 0.000000 -0.007334 0.000000 -0.001771 0.000000 22 O YYY -0.003748 0.000000 -0.000558 0.000000 0.004971 23 O ZZZ 0.002075 0.000000 0.001203 0.000000 0.012844 24 O XXY -0.001823 0.000000 -0.000086 0.000000 0.002383 25 O XXZ -0.000361 0.000000 0.000395 0.000000 0.003044 26 O YYX 0.000000 -0.003042 0.000000 -0.001162 0.000000 27 O YYZ -0.002596 0.000000 0.000744 0.000000 0.003311 28 O ZZX 0.000000 -0.003347 0.000000 -0.002452 0.000000 29 O ZZY 0.001393 0.000000 -0.000348 0.000000 0.002633 30 O XYZ 0.000000 0.000030 0.000000 0.000354 0.000000 31 C 2 S -0.001992 0.000000 -0.006243 0.000000 -0.036819 32 C 2 S -0.003309 0.000000 -0.009906 0.000000 -0.063012 33 C 2 S 0.039461 0.000000 -0.063773 0.000000 0.195836 34 C 2 S -0.095311 0.000000 0.187111 0.000000 -0.277204 35 C 2 S 0.288275 0.000000 0.242138 0.000000 3.409608 36 C 2 X 0.000000 -0.089664 0.000000 -0.092078 0.000000 37 C 2 Y 0.459234 0.000000 -0.002770 0.000000 0.062586 38 C 2 Z 0.115937 0.000000 -0.049438 0.000000 -0.100551 39 C 2 X 0.000000 -0.101470 0.000000 -0.069817 0.000000 40 C 2 Y 0.612724 0.000000 -0.024723 0.000000 0.417321 41 C 2 Z 0.124820 0.000000 -0.021394 0.000000 -0.471351 42 C 2 X 0.000000 0.873573 0.000000 0.466227 0.000000 43 C 2 Y 0.441847 0.000000 -0.077533 0.000000 -0.481731 44 C 2 Z 0.065930 0.000000 0.197390 0.000000 -1.870245 45 C 2 XX 0.015885 0.000000 -0.067346 0.000000 0.052224 46 C 2 YY 0.031591 0.000000 -0.027524 0.000000 0.088640 47 C 2 ZZ 0.007526 0.000000 -0.004085 0.000000 0.084387 48 C 2 XY 0.000000 0.001097 0.000000 0.007188 0.000000 49 C 2 XZ 0.000000 0.010678 0.000000 -0.017063 0.000000 50 C 2 YZ -0.017559 0.000000 -0.005897 0.000000 0.002140 51 C XXX 0.000000 -0.002079 0.000000 -0.011747 0.000000 52 C YYY -0.035219 0.000000 0.003039 0.000000 -0.053670 53 C ZZZ -0.006716 0.000000 -0.006144 0.000000 0.038590 54 C XXY -0.013066 0.000000 0.001540 0.000000 -0.019569 55 C XXZ -0.001344 0.000000 0.000478 0.000000 0.007725 56 C YYX 0.000000 -0.001085 0.000000 -0.000402 0.000000 57 C YYZ -0.002772 0.000000 -0.000205 0.000000 0.009413 58 C ZZX 0.000000 -0.001112 0.000000 0.007651 0.000000 59 C ZZY -0.016333 0.000000 0.002117 0.000000 -0.022863 60 C XYZ 0.000000 -0.001258 0.000000 -0.002360 0.000000 61 N 3 S 0.001494 0.031134 0.017574 0.007397 0.014300 62 N 3 S 0.005763 0.063810 0.034913 0.011630 0.046986 63 N 3 S -0.103263 -0.361208 -0.163835 0.039273 -0.719684 64 N 3 S 0.222228 0.609801 0.251451 -0.136985 1.540708 65 N 3 S -0.175291 -0.800654 -0.385882 0.017998 -1.419000 66 N 3 X -0.012958 0.117538 0.079773 -0.121747 -0.054394 67 N 3 Y -0.163217 -0.040757 0.045516 -0.040899 0.078031 68 N 3 Z -0.049604 0.041427 -0.149325 0.147137 0.000816 69 N 3 X -0.021992 -0.011845 0.002506 -0.031875 0.112129 70 N 3 Y -0.081109 -0.008926 0.003778 0.007504 0.078991 71 N 3 Z -0.038234 -0.003246 -0.011091 -0.020160 0.030587 72 N 3 X -0.055930 0.493896 0.348917 -0.607390 -1.455393 73 N 3 Y -0.369691 -0.155474 0.222782 -0.265333 0.260361 74 N 3 Z -0.107964 0.236764 -0.743357 0.914519 -0.377607 75 N 3 XX -0.049254 -0.166737 -0.060320 0.017043 -0.326637 76 N 3 YY -0.055993 -0.170446 -0.078071 0.020707 -0.348029 77 N 3 ZZ -0.044305 -0.159956 -0.083148 0.030920 -0.361675 78 N 3 XY 0.021419 0.000088 -0.000147 -0.003415 -0.005651 79 N 3 XZ 0.005373 -0.002474 -0.007986 0.010997 0.015293 80 N 3 YZ 0.012018 -0.004600 0.002944 -0.005719 0.004451 81 N XXX 0.000772 0.014681 0.009597 -0.012524 -0.032350 82 N YYY -0.009590 -0.004481 0.005476 -0.006808 -0.005054 83 N ZZZ -0.002033 0.003430 -0.021487 0.023916 -0.009480 84 N XXY -0.003407 -0.002322 0.002974 -0.003681 -0.000198 85 N XXZ -0.000189 0.004515 -0.007408 0.012393 -0.000389 86 N YYX 0.000964 0.008022 0.004306 -0.004884 -0.016964 87 N YYZ 0.000994 0.002017 -0.008874 0.009869 -0.005956 88 N ZZX 0.001035 0.006814 0.005174 -0.006809 -0.016020 89 N ZZY -0.004898 -0.000193 0.003145 -0.002553 -0.001663 90 N XYZ 0.002123 -0.000163 -0.000729 0.001290 0.001137 91 N 4 S 0.001494 -0.031134 0.017574 -0.007397 0.014300 92 N 4 S 0.005763 -0.063810 0.034913 -0.011630 0.046986 93 N 4 S -0.103263 0.361208 -0.163835 -0.039273 -0.719684 94 N 4 S 0.222228 -0.609801 0.251451 0.136985 1.540708 95 N 4 S -0.175291 0.800654 -0.385882 -0.017998 -1.419000 96 N 4 X 0.012958 0.117538 -0.079773 -0.121747 0.054394 97 N 4 Y -0.163217 0.040757 0.045516 0.040899 0.078031 98 N 4 Z -0.049604 -0.041427 -0.149325 -0.147137 0.000816 99 N 4 X 0.021992 -0.011845 -0.002506 -0.031875 -0.112129 100 N 4 Y -0.081109 0.008926 0.003778 -0.007504 0.078991 101 N 4 Z -0.038234 0.003246 -0.011091 0.020160 0.030587 102 N 4 X 0.055930 0.493896 -0.348917 -0.607390 1.455393 103 N 4 Y -0.369691 0.155474 0.222782 0.265333 0.260361 104 N 4 Z -0.107964 -0.236764 -0.743357 -0.914519 -0.377607 105 N 4 XX -0.049254 0.166737 -0.060320 -0.017043 -0.326637 106 N 4 YY -0.055993 0.170446 -0.078071 -0.020707 -0.348029 107 N 4 ZZ -0.044305 0.159956 -0.083148 -0.030920 -0.361675 108 N 4 XY -0.021419 0.000088 0.000147 -0.003415 0.005651 109 N 4 XZ -0.005373 -0.002474 0.007986 0.010997 -0.015293 110 N 4 YZ 0.012018 0.004600 0.002944 0.005719 0.004451 111 N XXX -0.000772 0.014681 -0.009597 -0.012524 0.032350 112 N YYY -0.009590 0.004481 0.005476 0.006808 -0.005054 113 N ZZZ -0.002033 -0.003430 -0.021487 -0.023916 -0.009480 114 N XXY -0.003407 0.002322 0.002974 0.003681 -0.000198 115 N XXZ -0.000189 -0.004515 -0.007408 -0.012393 -0.000389 116 N YYX -0.000964 0.008022 -0.004306 -0.004884 0.016964 117 N YYZ 0.000994 -0.002017 -0.008874 -0.009869 -0.005956 118 N ZZX -0.001035 0.006814 -0.005174 -0.006809 0.016020 119 N ZZY -0.004898 0.000193 0.003145 0.002553 -0.001663 120 N XYZ -0.002123 -0.000163 0.000729 0.001290 -0.001137 121 H 5 S -0.007827 0.015515 0.029874 -0.012910 0.008784 122 H 5 S -0.024945 -0.024189 0.069655 -0.108275 -0.098966 123 H 5 S 0.041448 1.170219 1.453337 -1.405402 -0.431334 124 H 5 X -0.002968 -0.018266 -0.022837 0.013380 -0.013329 125 H 5 Y -0.012160 -0.001288 0.001844 -0.000408 0.005013 126 H 5 Z -0.001027 0.013971 0.009041 -0.008154 -0.012973 127 H 6 S -0.007827 -0.015515 0.029874 0.012910 0.008784 128 H 6 S -0.024945 0.024189 0.069655 0.108275 -0.098966 129 H 6 S 0.041448 -1.170219 1.453337 1.405402 -0.431334 130 H 6 X 0.002968 -0.018266 0.022837 0.013380 0.013329 131 H 6 Y -0.012160 0.001288 0.001844 0.000408 0.005013 132 H 6 Z -0.001027 -0.013971 0.009041 0.008154 -0.012973 133 H 7 S -0.014154 0.030053 -0.006932 0.021198 -0.026202 134 H 7 S -0.042777 0.015778 -0.058796 0.067648 -0.140533 135 H 7 S 0.098245 1.089533 -1.009118 1.699913 -0.301885 136 H 7 X 0.001176 -0.001581 0.001978 -0.009555 -0.013126 137 H 7 Y -0.011881 0.007667 -0.004832 0.008830 0.003286 138 H 7 Z -0.008190 -0.018851 0.009180 -0.018728 -0.002222 139 H 8 S -0.014154 -0.030053 -0.006932 -0.021198 -0.026202 140 H 8 S -0.042777 -0.015778 -0.058796 -0.067648 -0.140533 141 H 8 S 0.098245 -1.089533 -1.009118 -1.699913 -0.301885 142 H 8 X -0.001176 -0.001581 -0.001978 -0.009555 0.013126 143 H 8 Y -0.011881 -0.007667 -0.004832 -0.008830 0.003286 144 H 8 Z -0.008190 0.018851 0.009180 0.018728 -0.002222 145 NI 9 S 0.000019 0.000000 0.000017 0.000000 -0.000217 146 NI 9 S 0.000034 0.000000 0.000026 0.000000 -0.000260 147 NI 9 S 0.000096 0.000000 0.000121 0.000000 -0.001926 148 NI 9 S 0.000064 0.000000 0.000084 0.000000 -0.001350 149 NI 9 S -0.000037 0.000000 0.000238 0.000000 -0.006235 150 NI 9 S -0.000401 0.000000 -0.000367 0.000000 0.004675 151 NI 9 S -0.000096 0.000000 -0.001095 0.000000 0.024782 152 NI 9 S 0.013544 0.000000 0.034621 0.000000 -0.557899 153 NI 9 S -0.062745 0.000000 -0.167677 0.000000 2.734783 154 NI 9 S 0.064208 0.000000 0.181690 0.000000 -2.926489 155 NI 9 X 0.000000 -0.000158 0.000000 -0.000062 0.000000 156 NI 9 Y -0.001802 0.000000 -0.000194 0.000000 0.000179 157 NI 9 Z 0.003830 0.000000 0.000584 0.000000 -0.000598 158 NI 9 X 0.000000 -0.000221 0.000000 -0.000082 0.000000 159 NI 9 Y -0.002526 0.000000 -0.000269 0.000000 0.000221 160 NI 9 Z 0.005365 0.000000 0.000806 0.000000 -0.000739 161 NI 9 X 0.000000 -0.000025 0.000000 -0.000023 0.000000 162 NI 9 Y -0.000286 0.000000 -0.000042 0.000000 0.000113 163 NI 9 Z 0.000608 0.000000 0.000126 0.000000 -0.000376 164 NI 9 X 0.000000 0.000350 0.000000 0.000174 0.000000 165 NI 9 Y 0.004004 0.000000 0.000462 0.000000 -0.000634 166 NI 9 Z -0.008496 0.000000 -0.001386 0.000000 0.002107 167 NI 9 X 0.000000 0.000963 0.000000 0.000284 0.000000 168 NI 9 Y 0.011195 0.000000 0.001132 0.000000 -0.000492 169 NI 9 Z -0.023592 0.000000 -0.003352 0.000000 0.001605 170 NI 9 X 0.000000 -0.000383 0.000000 0.000092 0.000000 171 NI 9 Y -0.005185 0.000000 -0.000380 0.000000 -0.001074 172 NI 9 Z 0.010070 0.000000 0.000914 0.000000 0.003805 173 NI 9 X 0.000000 0.001022 0.000000 -0.000170 0.000000 174 NI 9 Y 0.012630 0.000000 0.000919 0.000000 0.002685 175 NI 9 Z -0.025685 0.000000 -0.002459 0.000000 -0.009274 176 NI 9 X 0.000000 -0.006891 0.000000 -0.002034 0.000000 177 NI 9 Y -0.079019 0.000000 -0.007969 0.000000 0.002991 178 NI 9 Z 0.167726 0.000000 0.023839 0.000000 -0.009813 179 NI 9 XX 0.001360 0.000000 0.002356 0.000000 -0.044789 180 NI 9 YY 0.001346 0.000000 0.002426 0.000000 -0.045169 181 NI 9 ZZ 0.000618 0.000000 0.002145 0.000000 -0.043541 182 NI 9 XY 0.000000 -0.000005 0.000000 -0.000011 0.000000 183 NI 9 XZ 0.000000 0.000040 0.000000 0.000053 0.000000 184 NI 9 YZ 0.000157 0.000000 -0.000013 0.000000 -0.000028 185 NI 9 XX 0.006161 0.000000 0.015227 0.000000 -0.255395 186 NI 9 YY 0.006137 0.000000 0.015257 0.000000 -0.255511 187 NI 9 ZZ 0.005557 0.000000 0.015024 0.000000 -0.254041 188 NI 9 XY 0.000000 -0.000005 0.000000 -0.000010 0.000000 189 NI 9 XZ 0.000000 0.000035 0.000000 0.000049 0.000000 190 NI 9 YZ 0.000140 0.000000 0.000019 0.000000 -0.000220 191 NI 9 XX -0.016826 0.000000 -0.045794 0.000000 0.727978 192 NI 9 YY -0.016797 0.000000 -0.045735 0.000000 0.727289 193 NI 9 ZZ -0.015808 0.000000 -0.045337 0.000000 0.723883 194 NI 9 XY 0.000000 0.000014 0.000000 0.000026 0.000000 195 NI 9 XZ 0.000000 -0.000061 0.000000 -0.000103 0.000000 196 NI 9 YZ -0.000298 0.000000 -0.000184 0.000000 0.001774 **** BETA SET **** 1 2 3 4 5 -299.7178 -35.6427 -31.0879 -31.0620 -31.0602 A' A' A' A' A'' 1 O 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 1 S 0.000000 0.000001 -0.000001 0.000001 0.000000 3 O 1 S -0.000001 -0.000047 0.000036 -0.000026 0.000000 4 O 1 S 0.000003 0.000101 -0.000077 0.000056 0.000000 5 O 1 S -0.000001 -0.000028 0.000022 -0.000016 0.000000 6 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 1 Y 0.000000 0.000001 0.000000 0.000001 0.000000 11 O 1 Z 0.000000 -0.000004 0.000002 -0.000001 0.000000 12 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 1 Y 0.000000 -0.000003 0.000002 -0.000002 0.000000 14 O 1 Z 0.000000 0.000010 -0.000007 0.000005 0.000000 15 O 1 XX -0.000001 -0.000024 0.000018 -0.000013 0.000000 16 O 1 YY -0.000001 -0.000024 0.000018 -0.000013 0.000000 17 O 1 ZZ -0.000001 -0.000023 0.000018 -0.000013 0.000000 18 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 O XXX 0.000000 0.000000 0.000000 0.000000 0.000000 22 O YYY 0.000000 0.000000 0.000000 0.000000 0.000000 23 O ZZZ 0.000000 0.000000 0.000000 0.000000 0.000000 24 O XXY 0.000000 0.000000 0.000000 0.000000 0.000000 25 O XXZ 0.000000 0.000001 0.000000 0.000000 0.000000 26 O YYX 0.000000 0.000000 0.000000 0.000000 0.000000 27 O YYZ 0.000000 0.000001 0.000000 0.000000 0.000000 28 O ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 29 O ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 2 S 0.000000 -0.000006 0.000006 -0.000004 0.000000 34 C 2 S 0.000000 0.000015 -0.000013 0.000010 0.000000 35 C 2 S 0.000000 0.000010 -0.000005 0.000003 0.000000 36 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 2 Z 0.000000 -0.000001 0.000001 -0.000001 0.000000 39 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 40 C 2 Y 0.000000 -0.000003 0.000002 -0.000002 0.000000 41 C 2 Z 0.000000 0.000012 -0.000009 0.000007 0.000000 42 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.000001 43 C 2 Y 0.000000 -0.000001 0.000001 -0.000001 0.000000 44 C 2 Z 0.000000 0.000003 -0.000004 0.000003 0.000000 45 C 2 XX 0.000000 -0.000003 0.000003 -0.000002 0.000000 46 C 2 YY 0.000000 -0.000003 0.000003 -0.000002 0.000000 47 C 2 ZZ 0.000000 -0.000005 0.000004 -0.000003 0.000000 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 51 C XXX 0.000000 0.000000 0.000000 0.000000 0.000000 52 C YYY 0.000000 0.000001 0.000000 0.000000 0.000000 53 C ZZZ 0.000000 -0.000003 0.000002 -0.000002 0.000000 54 C XXY 0.000000 0.000000 0.000000 0.000000 0.000000 55 C XXZ 0.000000 -0.000001 0.000001 -0.000001 0.000000 56 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 57 C YYZ 0.000000 -0.000001 0.000001 -0.000001 0.000000 58 C ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 59 C ZZY 0.000000 0.000001 0.000000 0.000000 0.000000 60 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 62 N 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 63 N 3 S 0.000000 0.000000 -0.000002 0.000002 -0.000001 64 N 3 S 0.000000 -0.000001 0.000005 -0.000004 0.000002 65 N 3 S 0.000000 0.000002 -0.000004 0.000003 -0.000001 66 N 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 67 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 68 N 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 69 N 3 X 0.000000 0.000003 -0.000002 0.000002 0.000000 70 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 71 N 3 Z 0.000000 -0.000001 0.000001 0.000000 0.000000 72 N 3 X 0.000000 0.000000 -0.000001 0.000001 0.000000 73 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 74 N 3 Z 0.000000 -0.000001 0.000001 -0.000001 -0.000001 75 N 3 XX 0.000000 0.000000 -0.000001 0.000001 0.000000 76 N 3 YY 0.000000 0.000000 -0.000001 0.000001 0.000000 77 N 3 ZZ 0.000000 0.000000 -0.000001 0.000001 0.000000 78 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 79 N 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 80 N 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 81 N XXX 0.000000 -0.000001 0.000000 0.000000 0.000000 82 N YYY 0.000000 0.000000 0.000000 0.000000 0.000000 83 N ZZZ 0.000000 0.000000 0.000000 0.000000 0.000000 84 N XXY 0.000000 0.000000 0.000000 0.000000 0.000000 85 N XXZ 0.000000 0.000000 0.000000 0.000000 0.000000 86 N YYX 0.000000 0.000000 0.000000 0.000000 0.000000 87 N YYZ 0.000000 0.000000 0.000000 0.000000 0.000000 88 N ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 89 N ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 90 N XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 91 N 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 92 N 4 S 0.000000 0.000000 0.000000 0.000000 0.000000 93 N 4 S 0.000000 0.000000 -0.000002 0.000002 0.000001 94 N 4 S 0.000000 -0.000001 0.000005 -0.000004 -0.000002 95 N 4 S 0.000000 0.000002 -0.000004 0.000003 0.000001 96 N 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 97 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000 98 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 99 N 4 X 0.000000 -0.000003 0.000002 -0.000002 0.000000 100 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000 101 N 4 Z 0.000000 -0.000001 0.000001 0.000000 0.000000 102 N 4 X 0.000000 0.000000 0.000001 -0.000001 0.000000 103 N 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000 104 N 4 Z 0.000000 -0.000001 0.000001 -0.000001 0.000001 105 N 4 XX 0.000000 0.000000 -0.000001 0.000001 0.000000 106 N 4 YY 0.000000 0.000000 -0.000001 0.000001 0.000000 107 N 4 ZZ 0.000000 0.000000 -0.000001 0.000001 0.000000 108 N 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000 109 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 110 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 111 N XXX 0.000000 0.000001 0.000000 0.000000 0.000000 112 N YYY 0.000000 0.000000 0.000000 0.000000 0.000000 113 N ZZZ 0.000000 0.000000 0.000000 0.000000 0.000000 114 N XXY 0.000000 0.000000 0.000000 0.000000 0.000000 115 N XXZ 0.000000 0.000000 0.000000 0.000000 0.000000 116 N YYX 0.000000 0.000000 0.000000 0.000000 0.000000 117 N YYZ 0.000000 0.000000 0.000000 0.000000 0.000000 118 N ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 119 N ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 120 N XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 121 H 5 S 0.000000 0.000000 0.000000 0.000000 0.000000 122 H 5 S 0.000000 0.000001 -0.000001 0.000001 0.000000 123 H 5 S 0.000000 -0.000001 0.000000 0.000000 0.000000 124 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 125 H 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000 126 H 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 127 H 6 S 0.000000 0.000000 0.000000 0.000000 0.000000 128 H 6 S 0.000000 0.000001 -0.000001 0.000001 0.000000 129 H 6 S 0.000000 -0.000001 0.000000 0.000000 0.000000 130 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 131 H 6 Y 0.000000 0.000000 0.000000 0.000000 0.000000 132 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 133 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 134 H 7 S 0.000000 -0.000001 0.000001 -0.000001 0.000000 135 H 7 S 0.000000 0.000000 0.000000 0.000000 0.000000 136 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000 137 H 7 Y 0.000000 0.000000 0.000000 0.000000 0.000000 138 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000 139 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 140 H 8 S 0.000000 -0.000001 0.000001 -0.000001 0.000000 141 H 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 142 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000 143 H 8 Y 0.000000 0.000000 0.000000 0.000000 0.000000 144 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000 145 NI 9 S 0.199248 -0.064201 -0.000002 0.000001 0.000000 146 NI 9 S 0.325594 -0.128947 -0.000003 0.000002 0.000000 147 NI 9 S 0.404093 -0.219486 -0.000006 0.000003 0.000000 148 NI 9 S 0.194056 -0.113039 -0.000003 0.000001 0.000000 149 NI 9 S 0.013089 0.530251 0.000016 -0.000008 0.000000 150 NI 9 S -0.002349 0.585425 0.000013 -0.000007 0.000000 151 NI 9 S 0.001426 0.078054 0.000003 -0.000001 0.000000 152 NI 9 S 0.000298 -0.004311 0.000002 -0.000001 0.000000 153 NI 9 S -0.000107 -0.005743 -0.000005 0.000004 0.000000 154 NI 9 S -0.000366 -0.013945 0.000006 -0.000005 0.000000 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.380067 156 NI 9 Y 0.000000 -0.000004 0.293434 0.241356 0.000000 157 NI 9 Z 0.000000 0.000009 -0.241231 0.293586 0.000000 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.431216 159 NI 9 Y 0.000000 -0.000005 0.332973 0.273840 0.000000 160 NI 9 Z 0.000000 0.000010 -0.273736 0.333100 0.000000 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.296389 162 NI 9 Y 0.000000 -0.000004 0.229258 0.188225 0.000000 163 NI 9 Z 0.000000 0.000010 -0.188472 0.228957 0.000000 164 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.051906 165 NI 9 Y 0.000000 0.000000 0.040108 0.032971 0.000000 166 NI 9 Z 0.000000 0.000001 -0.032973 0.040105 0.000000 167 NI 9 X 0.000000 0.000000 0.000000 0.000000 -0.003483 168 NI 9 Y 0.000000 0.000000 -0.002727 -0.002214 0.000000 169 NI 9 Z 0.000000 0.000000 0.002242 -0.002693 0.000000 170 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.001811 171 NI 9 Y 0.000000 0.000000 0.001408 0.001150 0.000000 172 NI 9 Z 0.000000 0.000000 -0.001158 0.001399 0.000000 173 NI 9 X 0.000000 0.000000 0.000000 0.000000 -0.000774 174 NI 9 Y 0.000000 0.000000 -0.000588 -0.000493 0.000000 175 NI 9 Z 0.000000 0.000000 0.000484 -0.000599 0.000000 176 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000249 177 NI 9 Y 0.000000 0.000000 0.000195 0.000158 0.000000 178 NI 9 Z 0.000000 0.000000 -0.000160 0.000192 0.000000 179 NI 9 XX -0.000491 -0.009556 0.000001 -0.000001 0.000000 180 NI 9 YY -0.000490 -0.009021 -0.000001 -0.000001 0.000000 181 NI 9 ZZ -0.000490 -0.009179 -0.000002 0.000003 0.000000 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 -0.000001 183 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000002 184 NI 9 YZ -0.000001 -0.000462 0.000003 0.000000 0.000000 185 NI 9 XX 0.000115 0.006074 0.000000 0.000000 0.000000 186 NI 9 YY 0.000114 0.005852 0.000000 0.000000 0.000000 187 NI 9 ZZ 0.000114 0.005917 0.000001 -0.000001 0.000000 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 -0.000001 190 NI 9 YZ 0.000001 0.000192 -0.000001 0.000000 0.000000 191 NI 9 XX 0.000108 0.004065 -0.000001 0.000001 0.000000 192 NI 9 YY 0.000108 0.004139 -0.000002 0.000001 0.000000 193 NI 9 ZZ 0.000108 0.004117 -0.000002 0.000001 0.000000 194 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 196 NI 9 YZ 0.000000 -0.000064 0.000000 0.000000 0.000000 6 7 8 9 10 -19.0823 -14.3400 -14.3400 -10.3030 -3.8925 A' A'' A' A' A' 1 O 1 S 0.549031 0.000000 -0.000003 -0.000108 0.000000 2 O 1 S 0.473077 0.000000 0.000029 -0.000105 -0.000002 3 O 1 S 0.048393 0.000000 -0.001298 0.000306 0.000061 4 O 1 S 0.026914 0.000000 0.002585 -0.000232 -0.000132 5 O 1 S 0.001310 0.000000 -0.000360 -0.000665 0.000043 6 O 1 X 0.000000 0.000010 0.000000 0.000000 0.000000 7 O 1 Y 0.000365 0.000000 -0.000021 0.000120 0.000000 8 O 1 Z -0.001377 0.000000 0.000081 -0.000454 0.000000 9 O 1 X 0.000000 0.000009 0.000000 0.000000 0.000000 10 O 1 Y 0.000051 0.000000 0.000012 -0.000114 -0.000001 11 O 1 Z -0.000195 0.000000 -0.000113 0.000465 0.000005 12 O 1 X 0.000000 -0.000232 0.000000 0.000000 0.000000 13 O 1 Y 0.000126 0.000000 -0.000027 -0.000087 0.000004 14 O 1 Z -0.000483 0.000000 0.000108 0.000265 -0.000017 15 O 1 XX -0.011009 0.000000 -0.000608 0.000040 0.000031 16 O 1 YY -0.011114 0.000000 -0.000713 0.000169 0.000030 17 O 1 ZZ -0.012147 0.000000 -0.000827 0.000705 0.000029 18 O 1 XY 0.000000 -0.000010 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000040 0.000000 0.000000 0.000000 20 O 1 YZ 0.000339 0.000000 0.000042 -0.000175 0.000000 21 O XXX 0.000000 -0.000019 0.000000 0.000000 0.000000 22 O YYY -0.000375 0.000000 -0.000040 0.000143 0.000000 23 O ZZZ 0.001888 0.000000 0.000187 -0.000496 -0.000001 24 O XXY -0.000157 0.000000 0.000012 0.000039 0.000000 25 O XXZ 0.000593 0.000000 -0.000036 -0.000157 -0.000001 26 O YYX 0.000000 -0.000042 0.000000 0.000000 0.000000 27 O YYZ 0.000666 0.000000 0.000076 -0.000242 -0.000001 28 O ZZX 0.000000 -0.000038 0.000000 0.000000 0.000000 29 O ZZY -0.000342 0.000000 -0.000027 0.000045 0.000000 30 O XYZ 0.000000 -0.000003 0.000000 0.000000 0.000000 31 C 2 S -0.000001 0.000000 -0.000022 0.575766 0.000000 32 C 2 S 0.000033 0.000000 0.000177 0.446895 0.000000 33 C 2 S -0.000053 0.000000 -0.000175 0.040491 0.000011 34 C 2 S -0.000214 0.000000 -0.000500 0.051116 -0.000025 35 C 2 S -0.001022 0.000000 -0.000193 -0.004983 -0.000015 36 C 2 X 0.000000 -0.000162 0.000000 0.000000 0.000000 37 C 2 Y -0.000095 0.000000 0.000012 0.000026 0.000000 38 C 2 Z 0.000355 0.000000 -0.000078 -0.000406 0.000002 39 C 2 X 0.000000 0.000978 0.000000 0.000000 0.000000 40 C 2 Y 0.000209 0.000000 -0.000001 -0.000018 0.000005 41 C 2 Z -0.000772 0.000000 0.000204 0.000014 -0.000020 42 C 2 X 0.000000 0.000791 0.000000 0.000000 0.000000 43 C 2 Y 0.000080 0.000000 -0.000015 -0.000083 0.000002 44 C 2 Z -0.000261 0.000000 0.000045 0.000501 -0.000005 45 C 2 XX -0.000073 0.000000 0.001727 -0.018104 0.000005 46 C 2 YY -0.000005 0.000000 -0.000004 -0.017305 0.000005 47 C 2 ZZ 0.002152 0.000000 0.000795 -0.017663 0.000007 48 C 2 XY 0.000000 -0.000313 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.001215 0.000000 0.000000 0.000000 50 C 2 YZ -0.000705 0.000000 -0.000250 0.000097 0.000000 51 C XXX 0.000000 -0.001198 0.000000 0.000000 0.000000 52 C YYY 0.000020 0.000000 -0.000043 -0.000010 -0.000001 53 C ZZZ 0.001892 0.000000 0.000094 0.000007 0.000004 54 C XXY 0.000073 0.000000 0.000360 -0.000188 0.000000 55 C XXZ -0.000271 0.000000 -0.001402 0.000904 0.000002 56 C YYX 0.000000 0.000003 0.000000 0.000000 0.000000 57 C YYZ 0.000097 0.000000 0.000042 0.000065 0.000002 58 C ZZX 0.000000 -0.000688 0.000000 0.000000 0.000000 59 C ZZY -0.000732 0.000000 -0.000012 0.000072 -0.000001 60 C XYZ 0.000000 0.000210 0.000000 0.000000 0.000000 61 N 3 S -0.000001 0.394357 0.394354 -0.000065 0.000000 62 N 3 S 0.000003 0.327681 0.327708 -0.000043 0.000000 63 N 3 S -0.000068 0.034083 0.033225 0.001083 -0.000001 64 N 3 S 0.000077 0.023373 0.025221 -0.002498 0.000003 65 N 3 S -0.000068 0.000223 -0.000771 0.000468 -0.000005 66 N 3 X -0.000031 -0.000041 -0.000059 0.000332 0.000000 67 N 3 Y 0.000004 0.000323 0.000337 -0.000049 0.000000 68 N 3 Z -0.000022 0.000022 -0.000021 0.000204 0.000000 69 N 3 X -0.000070 0.000505 0.000265 -0.000885 -0.000005 70 N 3 Y 0.000021 0.000042 -0.000034 0.000171 0.000000 71 N 3 Z -0.000046 0.000196 0.000326 -0.000508 0.000002 72 N 3 X 0.000009 0.000294 0.000028 0.000508 -0.000001 73 N 3 Y -0.000054 -0.000122 -0.000042 -0.000130 -0.000001 74 N 3 Z 0.000144 0.000336 0.000078 0.000225 0.000002 75 N 3 XX -0.000123 -0.009634 -0.010056 0.001237 0.000000 76 N 3 YY -0.000034 -0.008933 -0.009345 0.000540 0.000000 77 N 3 ZZ -0.000018 -0.009340 -0.009839 0.000780 0.000000 78 N 3 XY 0.000011 0.000074 0.000095 -0.000128 0.000000 79 N 3 XZ -0.000048 -0.000205 -0.000338 0.000550 0.000000 80 N 3 YZ -0.000005 0.000154 0.000186 -0.000059 0.000000 81 N XXX -0.000038 -0.000516 -0.000434 0.000646 0.000001 82 N YYY -0.000018 -0.000166 -0.000112 -0.000068 0.000000 83 N ZZZ 0.000084 -0.000064 -0.000135 0.000289 0.000000 84 N XXY 0.000018 -0.000006 0.000020 -0.000102 0.000000 85 N XXZ -0.000078 -0.000513 -0.000606 0.000415 0.000000 86 N YYX -0.000028 -0.000153 -0.000110 0.000173 0.000000 87 N YYZ 0.000027 0.000001 -0.000066 0.000120 0.000000 88 N ZZX 0.000011 -0.000198 -0.000257 0.000346 0.000000 89 N ZZY -0.000026 -0.000157 -0.000176 -0.000054 0.000000 90 N XYZ -0.000017 0.000020 0.000052 -0.000043 0.000000 91 N 4 S -0.000001 -0.394357 0.394354 -0.000065 0.000000 92 N 4 S 0.000003 -0.327681 0.327708 -0.000043 0.000000 93 N 4 S -0.000068 -0.034083 0.033225 0.001083 -0.000001 94 N 4 S 0.000077 -0.023373 0.025221 -0.002498 0.000003 95 N 4 S -0.000068 -0.000223 -0.000771 0.000468 -0.000005 96 N 4 X 0.000031 -0.000041 0.000059 -0.000332 0.000000 97 N 4 Y 0.000004 -0.000323 0.000337 -0.000049 0.000000 98 N 4 Z -0.000022 -0.000022 -0.000021 0.000204 0.000000 99 N 4 X 0.000070 0.000505 -0.000265 0.000885 0.000005 100 N 4 Y 0.000021 -0.000042 -0.000034 0.000171 0.000000 101 N 4 Z -0.000046 -0.000196 0.000326 -0.000508 0.000002 102 N 4 X -0.000009 0.000294 -0.000028 -0.000508 0.000001 103 N 4 Y -0.000054 0.000122 -0.000042 -0.000130 -0.000001 104 N 4 Z 0.000144 -0.000336 0.000078 0.000225 0.000002 105 N 4 XX -0.000123 0.009634 -0.010056 0.001237 0.000000 106 N 4 YY -0.000034 0.008933 -0.009345 0.000540 0.000000 107 N 4 ZZ -0.000018 0.009340 -0.009839 0.000780 0.000000 108 N 4 XY -0.000011 0.000074 -0.000095 0.000128 0.000000 109 N 4 XZ 0.000048 -0.000205 0.000338 -0.000550 0.000000 110 N 4 YZ -0.000005 -0.000154 0.000186 -0.000059 0.000000 111 N XXX 0.000038 -0.000516 0.000434 -0.000646 -0.000001 112 N YYY -0.000018 0.000166 -0.000112 -0.000068 0.000000 113 N ZZZ 0.000084 0.000064 -0.000135 0.000289 0.000000 114 N XXY 0.000018 0.000006 0.000020 -0.000102 0.000000 115 N XXZ -0.000078 0.000513 -0.000606 0.000415 0.000000 116 N YYX 0.000028 -0.000153 0.000110 -0.000173 0.000000 117 N YYZ 0.000027 -0.000001 -0.000066 0.000120 0.000000 118 N ZZX -0.000011 -0.000198 0.000257 -0.000346 0.000000 119 N ZZY -0.000026 0.000157 -0.000176 -0.000054 0.000000 120 N XYZ 0.000017 0.000020 -0.000052 0.000043 0.000000 121 H 5 S 0.000032 0.000331 0.000315 0.000046 0.000000 122 H 5 S -0.000044 0.000178 0.000128 -0.000154 -0.000002 123 H 5 S 0.000050 0.000195 0.000001 0.000371 0.000001 124 H 5 X 0.000016 0.000398 0.000353 -0.000020 0.000000 125 H 5 Y -0.000004 0.000018 0.000031 0.000001 0.000000 126 H 5 Z 0.000001 -0.000253 -0.000255 0.000035 0.000000 127 H 6 S 0.000032 -0.000331 0.000315 0.000046 0.000000 128 H 6 S -0.000044 -0.000178 0.000128 -0.000154 -0.000002 129 H 6 S 0.000050 -0.000195 0.000001 0.000371 0.000001 130 H 6 X -0.000016 0.000398 -0.000353 0.000020 0.000000 131 H 6 Y -0.000004 -0.000018 0.000031 0.000001 0.000000 132 H 6 Z 0.000001 0.000253 -0.000255 0.000035 0.000000 133 H 7 S 0.000025 0.000310 0.000325 0.000046 0.000000 134 H 7 S 0.000026 0.000154 0.000297 -0.000098 0.000002 135 H 7 S 0.000036 0.000229 0.000039 0.000331 0.000000 136 H 7 X -0.000018 -0.000030 0.000032 0.000027 0.000000 137 H 7 Y -0.000009 -0.000169 -0.000181 0.000006 0.000000 138 H 7 Z 0.000012 0.000404 0.000427 0.000014 0.000000 139 H 8 S 0.000025 -0.000310 0.000325 0.000046 0.000000 140 H 8 S 0.000026 -0.000154 0.000297 -0.000098 0.000002 141 H 8 S 0.000036 -0.000229 0.000039 0.000331 0.000000 142 H 8 X 0.000018 -0.000030 -0.000032 -0.000027 0.000000 143 H 8 Y -0.000009 0.000169 -0.000181 0.000006 0.000000 144 H 8 Z 0.000012 -0.000404 0.000427 0.000014 0.000000 145 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.024450 146 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.050878 147 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.087927 148 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.055461 149 NI 9 S -0.000003 0.000000 0.000001 0.000002 -0.330136 150 NI 9 S 0.000000 0.000000 0.000000 0.000000 -0.467723 151 NI 9 S 0.000013 0.000000 -0.000002 -0.000006 0.646653 152 NI 9 S 0.000119 0.000000 -0.000021 -0.000080 0.528247 153 NI 9 S -0.000448 0.000000 0.000083 0.000323 0.049645 154 NI 9 S 0.000552 0.000000 -0.000102 -0.000391 0.031321 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 156 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000002 157 NI 9 Z 0.000000 0.000000 0.000000 0.000000 -0.000009 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 159 NI 9 Y 0.000000 0.000000 0.000000 0.000000 -0.000002 160 NI 9 Z 0.000000 0.000000 0.000000 0.000000 -0.000010 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 162 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000002 163 NI 9 Z 0.000001 0.000000 0.000000 -0.000001 -0.000009 164 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 165 NI 9 Y 0.000001 0.000000 0.000000 0.000000 -0.000006 166 NI 9 Z -0.000002 0.000000 0.000000 0.000001 0.000038 167 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 168 NI 9 Y -0.000001 0.000000 0.000000 0.000001 0.000010 169 NI 9 Z 0.000004 0.000000 -0.000001 -0.000003 0.000021 170 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 171 NI 9 Y 0.000002 0.000000 0.000000 -0.000001 0.000025 172 NI 9 Z -0.000007 0.000000 0.000001 0.000005 -0.000018 173 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 174 NI 9 Y -0.000003 0.000000 0.000000 0.000002 -0.000003 175 NI 9 Z 0.000010 0.000000 -0.000002 -0.000007 0.000016 176 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 177 NI 9 Y 0.000002 0.000000 0.000000 -0.000001 0.000000 178 NI 9 Z -0.000007 0.000000 0.000001 0.000005 -0.000003 179 NI 9 XX -0.000016 0.000000 0.000003 0.000008 0.020208 180 NI 9 YY -0.000016 0.000000 0.000003 0.000008 0.025413 181 NI 9 ZZ -0.000016 0.000000 0.000003 0.000008 0.024061 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 184 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 -0.003895 185 NI 9 XX 0.000028 0.000000 -0.000005 -0.000022 -0.012041 186 NI 9 YY 0.000028 0.000000 -0.000005 -0.000022 -0.012109 187 NI 9 ZZ 0.000027 0.000000 -0.000005 -0.000021 -0.011992 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 190 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 0.000394 191 NI 9 XX -0.000141 0.000000 0.000026 0.000099 -0.009493 192 NI 9 YY -0.000140 0.000000 0.000026 0.000099 -0.009400 193 NI 9 ZZ -0.000140 0.000000 0.000026 0.000099 -0.009452 194 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 196 NI 9 YZ 0.000000 0.000000 0.000000 0.000000 -0.000152 11 12 13 14 15 -2.5033 -2.4761 -2.4722 -1.0461 -0.9234 A' A' A'' A' A' 1 O 1 S 0.000000 0.000000 0.000000 -0.092362 -0.065607 2 O 1 S -0.000003 0.000002 0.000000 -0.154156 -0.109624 3 O 1 S 0.000097 -0.000071 0.000000 0.031034 0.010746 4 O 1 S -0.000211 0.000155 0.000000 0.447836 0.351928 5 O 1 S 0.000071 -0.000053 0.000000 0.200174 0.141402 6 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 Y 0.000000 0.000000 0.000000 0.030319 0.015749 8 O 1 Z 0.000000 0.000000 0.000000 -0.114403 -0.059211 9 O 1 X 0.000000 0.000000 0.000001 0.000000 0.000000 10 O 1 Y -0.000001 0.000002 0.000000 0.013977 0.006388 11 O 1 Z 0.000004 -0.000003 0.000000 -0.052196 -0.024599 12 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 1 Y 0.000005 -0.000005 0.000000 0.002069 -0.000967 14 O 1 Z -0.000022 0.000017 0.000000 -0.008401 0.005236 15 O 1 XX 0.000048 -0.000036 0.000000 -0.022172 -0.020907 16 O 1 YY 0.000048 -0.000036 0.000000 -0.020347 -0.018916 17 O 1 ZZ 0.000047 -0.000035 0.000000 -0.004245 -0.010992 18 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 YZ 0.000000 0.000000 0.000000 -0.005268 -0.002608 21 O XXX 0.000000 0.000000 0.000000 0.000000 0.000000 22 O YYY 0.000000 -0.000001 0.000000 -0.000390 0.000276 23 O ZZZ 0.000000 0.000000 0.000000 -0.005914 -0.004322 24 O XXY 0.000000 0.000000 0.000000 -0.000185 0.000000 25 O XXZ -0.000001 0.000001 0.000000 0.000671 0.000084 26 O YYX 0.000000 0.000000 0.000000 0.000000 0.000000 27 O YYZ -0.000001 0.000000 0.000000 0.000104 -0.000622 28 O ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 29 O ZZY 0.000000 0.000000 0.000000 0.002518 0.001417 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000000 0.000000 0.000000 -0.082855 0.018981 32 C 2 S 0.000000 0.000000 0.000000 -0.126193 0.029118 33 C 2 S 0.000021 -0.000016 0.000000 0.068251 -0.009357 34 C 2 S -0.000051 0.000039 0.000000 0.269307 -0.079115 35 C 2 S -0.000010 0.000008 0.000000 0.044814 0.005150 36 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 2 Y -0.000001 0.000000 0.000000 -0.026285 -0.050406 38 C 2 Z 0.000003 -0.000002 0.000000 0.096750 0.190597 39 C 2 X 0.000000 0.000000 -0.000001 0.000000 0.000000 40 C 2 Y 0.000008 -0.000006 0.000000 -0.007110 -0.021154 41 C 2 Z -0.000030 0.000023 0.000000 0.030256 0.079902 42 C 2 X 0.000000 0.000000 -0.000005 0.000000 0.000000 43 C 2 Y 0.000005 -0.000004 0.000000 -0.002878 -0.001299 44 C 2 Z -0.000018 0.000014 0.000000 0.012004 0.005449 45 C 2 XX 0.000010 -0.000008 0.000000 0.007664 -0.017822 46 C 2 YY 0.000011 -0.000008 0.000000 -0.006613 0.004240 47 C 2 ZZ 0.000012 -0.000009 0.000000 0.032647 0.014228 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 50 C 2 YZ 0.000000 0.000000 0.000000 -0.012894 -0.003292 51 C XXX 0.000000 0.000000 0.000000 0.000000 0.000000 52 C YYY -0.000001 0.000001 0.000000 0.001338 0.002772 53 C ZZZ 0.000005 -0.000004 0.000000 0.004724 -0.000340 54 C XXY -0.000001 0.000000 0.000000 0.001993 0.000290 55 C XXZ 0.000002 -0.000002 0.000000 -0.008354 -0.000502 56 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 57 C YYZ 0.000002 -0.000002 0.000000 -0.001735 -0.003976 58 C ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 59 C ZZY -0.000001 0.000000 0.000000 -0.003253 -0.002644 60 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 61 N 3 S 0.000000 0.000000 0.000000 -0.035644 0.070097 62 N 3 S 0.000000 0.000000 0.000000 -0.057558 0.113669 63 N 3 S -0.000010 0.000007 -0.000004 0.016664 -0.032848 64 N 3 S 0.000023 -0.000016 0.000008 0.148603 -0.303446 65 N 3 S -0.000017 0.000012 -0.000004 0.077931 -0.155109 66 N 3 X 0.000001 0.000000 0.000000 0.026519 -0.028798 67 N 3 Y 0.000000 0.000000 0.000000 -0.001104 -0.014301 68 N 3 Z 0.000000 0.000000 0.000000 0.023844 0.003019 69 N 3 X -0.000006 0.000004 0.000000 0.016720 -0.012311 70 N 3 Y -0.000001 0.000000 0.000000 0.000355 -0.009428 71 N 3 Z 0.000002 -0.000001 0.000001 0.011911 0.003715 72 N 3 X -0.000005 0.000004 -0.000001 0.007828 -0.003519 73 N 3 Y -0.000002 0.000002 0.000001 0.000790 -0.002696 74 N 3 Z 0.000005 -0.000004 -0.000003 -0.000432 0.001770 75 N 3 XX -0.000005 0.000003 -0.000002 0.000764 -0.005291 76 N 3 YY -0.000005 0.000004 -0.000002 -0.005714 0.009582 77 N 3 ZZ -0.000005 0.000003 -0.000002 0.001025 0.001120 78 N 3 XY 0.000000 0.000000 0.000000 -0.000681 0.000417 79 N 3 XZ 0.000000 0.000000 0.000000 0.002305 -0.000093 80 N 3 YZ 0.000000 0.000000 0.000000 -0.002401 0.004094 81 N XXX 0.000001 -0.000001 0.000000 -0.001158 -0.003068 82 N YYY 0.000000 0.000000 0.000000 0.000200 0.000325 83 N ZZZ 0.000000 0.000000 0.000000 -0.000075 0.001818 84 N XXY 0.000000 0.000000 0.000000 -0.000147 0.000149 85 N XXZ 0.000000 0.000000 0.000000 0.001264 -0.003191 86 N YYX 0.000001 0.000000 0.000000 -0.000805 0.000152 87 N YYZ 0.000000 0.000000 0.000000 -0.000736 0.000359 88 N ZZX 0.000001 0.000000 0.000000 0.000478 0.000726 89 N ZZY 0.000000 0.000000 0.000000 0.000163 -0.001864 90 N XYZ 0.000000 0.000000 0.000000 -0.000588 0.000038 91 N 4 S 0.000000 0.000000 0.000000 -0.035644 0.070097 92 N 4 S 0.000000 0.000000 0.000000 -0.057558 0.113669 93 N 4 S -0.000010 0.000007 0.000004 0.016664 -0.032848 94 N 4 S 0.000023 -0.000016 -0.000008 0.148603 -0.303446 95 N 4 S -0.000017 0.000012 0.000004 0.077931 -0.155109 96 N 4 X -0.000001 0.000000 0.000000 -0.026519 0.028798 97 N 4 Y 0.000000 0.000000 0.000000 -0.001104 -0.014301 98 N 4 Z 0.000000 0.000000 0.000000 0.023844 0.003019 99 N 4 X 0.000006 -0.000004 0.000000 -0.016720 0.012311 100 N 4 Y -0.000001 0.000000 0.000000 0.000355 -0.009428 101 N 4 Z 0.000002 -0.000001 -0.000001 0.011911 0.003715 102 N 4 X 0.000005 -0.000004 -0.000001 -0.007828 0.003519 103 N 4 Y -0.000002 0.000002 -0.000001 0.000790 -0.002696 104 N 4 Z 0.000005 -0.000004 0.000003 -0.000432 0.001770 105 N 4 XX -0.000005 0.000003 0.000002 0.000764 -0.005291 106 N 4 YY -0.000005 0.000004 0.000002 -0.005714 0.009582 107 N 4 ZZ -0.000005 0.000003 0.000002 0.001025 0.001120 108 N 4 XY 0.000000 0.000000 0.000000 0.000681 -0.000417 109 N 4 XZ 0.000000 0.000000 0.000000 -0.002305 0.000093 110 N 4 YZ 0.000000 0.000000 0.000000 -0.002401 0.004094 111 N XXX -0.000001 0.000001 0.000000 0.001158 0.003068 112 N YYY 0.000000 0.000000 0.000000 0.000200 0.000325 113 N ZZZ 0.000000 0.000000 0.000000 -0.000075 0.001818 114 N XXY 0.000000 0.000000 0.000000 -0.000147 0.000149 115 N XXZ 0.000000 0.000000 0.000000 0.001264 -0.003191 116 N YYX -0.000001 0.000000 0.000000 0.000805 -0.000152 117 N YYZ 0.000000 0.000000 0.000000 -0.000736 0.000359 118 N ZZX -0.000001 0.000000 0.000000 -0.000478 -0.000726 119 N ZZY 0.000000 0.000000 0.000000 0.000163 -0.001864 120 N XYZ 0.000000 0.000000 0.000000 0.000588 -0.000038 121 H 5 S 0.000000 0.000000 0.000000 0.020134 -0.042193 122 H 5 S -0.000004 0.000003 0.000001 0.016574 -0.035561 123 H 5 S 0.000001 0.000000 -0.000001 0.002192 -0.001667 124 H 5 X 0.000000 0.000000 0.000000 0.003476 -0.005073 125 H 5 Y 0.000000 0.000000 0.000000 -0.000210 -0.000267 126 H 5 Z 0.000000 0.000000 0.000000 -0.000791 0.003455 127 H 6 S 0.000000 0.000000 0.000000 0.020134 -0.042193 128 H 6 S -0.000004 0.000003 -0.000001 0.016574 -0.035561 129 H 6 S 0.000001 0.000000 0.000001 0.002192 -0.001667 130 H 6 X 0.000000 0.000000 0.000000 -0.003476 0.005073 131 H 6 Y 0.000000 0.000000 0.000000 -0.000210 -0.000267 132 H 6 Z 0.000000 0.000000 0.000000 -0.000791 0.003455 133 H 7 S 0.000000 0.000000 0.000000 0.017330 -0.053509 134 H 7 S 0.000005 -0.000004 0.000000 0.011658 -0.043701 135 H 7 S -0.000001 0.000001 -0.000002 0.000786 -0.004142 136 H 7 X 0.000000 0.000000 0.000000 0.000435 -0.001777 137 H 7 Y 0.000000 0.000000 0.000000 -0.000980 0.002525 138 H 7 Z 0.000000 0.000000 0.000000 0.002355 -0.006337 139 H 8 S 0.000000 0.000000 0.000000 0.017330 -0.053509 140 H 8 S 0.000005 -0.000004 0.000000 0.011658 -0.043701 141 H 8 S -0.000001 0.000001 0.000002 0.000786 -0.004142 142 H 8 X 0.000000 0.000000 0.000000 -0.000435 0.001777 143 H 8 Y 0.000000 0.000000 0.000000 -0.000980 0.002525 144 H 8 Z 0.000000 0.000000 0.000000 0.002355 -0.006337 145 NI 9 S -0.000001 -0.000001 0.000000 0.000000 0.000000 146 NI 9 S -0.000001 -0.000002 0.000000 0.000000 0.000000 147 NI 9 S -0.000002 -0.000004 0.000000 0.000000 0.000000 148 NI 9 S -0.000001 -0.000002 0.000000 0.000000 0.000000 149 NI 9 S 0.000005 0.000016 0.000000 0.000001 0.000003 150 NI 9 S 0.000019 0.000017 0.000000 0.000000 0.000000 151 NI 9 S -0.000053 -0.000017 0.000000 -0.000008 -0.000013 152 NI 9 S 0.000060 -0.000073 0.000000 0.000985 0.000610 153 NI 9 S 0.000062 0.000014 0.000000 -0.004633 -0.002923 154 NI 9 S -0.000103 0.000038 0.000000 0.005360 0.003336 155 NI 9 X 0.000000 0.000000 -0.150687 0.000000 0.000000 156 NI 9 Y -0.116858 -0.095491 0.000000 0.000000 0.000000 157 NI 9 Z 0.095736 -0.116564 0.000000 0.000000 0.000000 158 NI 9 X 0.000000 0.000000 -0.196618 0.000000 0.000000 159 NI 9 Y -0.152361 -0.124598 0.000000 0.000000 0.000000 160 NI 9 Z 0.124822 -0.152094 0.000000 -0.000001 0.000000 161 NI 9 X 0.000000 0.000000 -0.064326 0.000000 0.000000 162 NI 9 Y -0.050564 -0.040777 0.000000 -0.000001 0.000000 163 NI 9 Z 0.041426 -0.049778 0.000000 0.000002 0.000001 164 NI 9 X 0.000000 0.000000 0.362370 0.000000 0.000000 165 NI 9 Y 0.282217 0.229590 0.000000 0.000002 0.000001 166 NI 9 Z -0.231212 0.280263 0.000000 -0.000006 -0.000004 167 NI 9 X 0.000000 0.000000 0.543842 0.000000 0.000000 168 NI 9 Y 0.422167 0.344772 0.000000 -0.000004 -0.000002 169 NI 9 Z -0.345862 0.420857 0.000000 0.000015 0.000009 170 NI 9 X 0.000000 0.000000 0.237347 0.000000 0.000000 171 NI 9 Y 0.179903 0.150396 0.000000 0.000009 0.000006 172 NI 9 Z -0.147367 0.183561 0.000000 -0.000035 -0.000021 173 NI 9 X 0.000000 0.000000 0.012154 0.000000 0.000000 174 NI 9 Y 0.009849 0.007568 0.000000 -0.000017 -0.000011 175 NI 9 Z -0.008060 0.009231 0.000000 0.000064 0.000041 176 NI 9 X 0.000000 0.000000 0.001656 0.000000 0.000000 177 NI 9 Y 0.001560 0.001037 0.000000 0.000016 0.000011 178 NI 9 Z -0.001278 0.001266 0.000000 -0.000062 -0.000041 179 NI 9 XX -0.000013 0.000006 0.000000 0.000006 0.000015 180 NI 9 YY 0.000000 -0.000007 0.000000 0.000006 0.000015 181 NI 9 ZZ -0.000021 0.000017 0.000000 0.000007 0.000016 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000015 0.000000 0.000000 184 NI 9 YZ 0.000000 0.000023 0.000000 0.000000 0.000000 185 NI 9 XX -0.000010 -0.000004 0.000000 0.000371 0.000243 186 NI 9 YY 0.000022 0.000016 0.000000 0.000371 0.000243 187 NI 9 ZZ 0.000006 -0.000025 0.000000 0.000369 0.000241 188 NI 9 XY 0.000000 0.000000 0.000022 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 -0.000016 0.000000 0.000000 190 NI 9 YZ -0.000028 0.000010 0.000000 0.000000 0.000001 191 NI 9 XX 0.000028 -0.000010 0.000000 -0.001349 -0.000837 192 NI 9 YY 0.000025 -0.000013 0.000000 -0.001348 -0.000837 193 NI 9 ZZ -0.000001 0.000008 0.000000 -0.001344 -0.000830 194 NI 9 XY 0.000000 0.000000 -0.000002 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000012 0.000000 0.000000 196 NI 9 YZ 0.000020 0.000004 0.000000 -0.000001 -0.000002 16 17 18 19 20 -0.8859 -0.6242 -0.5613 -0.5489 -0.4808 A'' A' A'' A' A'' 1 O 1 S 0.000000 0.029108 0.000000 0.030383 0.000000 2 O 1 S 0.000000 0.049192 0.000000 0.051778 0.000000 3 O 1 S 0.000000 -0.006421 0.000000 -0.008049 0.000000 4 O 1 S 0.000000 -0.161409 0.000000 -0.164892 0.000000 5 O 1 S 0.000000 -0.092970 0.000000 -0.149461 0.000000 6 O 1 X -0.024581 0.000000 0.102095 0.000000 -0.055630 7 O 1 Y 0.000000 0.005026 0.000000 0.014449 0.000000 8 O 1 Z 0.000000 -0.035662 0.000000 -0.065466 0.000000 9 O 1 X -0.011662 0.000000 0.065211 0.000000 -0.034987 10 O 1 Y 0.000000 0.003393 0.000000 0.004510 0.000000 11 O 1 Z 0.000000 -0.023025 0.000000 -0.029125 0.000000 12 O 1 X -0.002730 0.000000 0.022490 0.000000 -0.012477 13 O 1 Y 0.000000 0.001698 0.000000 0.004703 0.000000 14 O 1 Z 0.000000 -0.018307 0.000000 -0.012811 0.000000 15 O 1 XX 0.000000 0.006403 0.000000 0.007018 0.000000 16 O 1 YY 0.000000 0.006105 0.000000 0.005047 0.000000 17 O 1 ZZ 0.000000 0.007887 0.000000 0.011213 0.000000 18 O 1 XY -0.001093 0.000000 0.002727 0.000000 -0.001262 19 O 1 XZ 0.004054 0.000000 -0.010563 0.000000 0.005042 20 O 1 YZ 0.000000 0.000039 0.000000 -0.001762 0.000000 21 O XXX -0.000235 0.000000 -0.000426 0.000000 0.000628 22 O YYY 0.000000 -0.000575 0.000000 0.000595 0.000000 23 O ZZZ 0.000000 0.001953 0.000000 -0.002341 0.000000 24 O XXY 0.000000 -0.000199 0.000000 0.000315 0.000000 25 O XXZ 0.000000 0.000699 0.000000 -0.000616 0.000000 26 O YYX -0.000207 0.000000 0.000162 0.000000 -0.000126 27 O YYZ 0.000000 0.000958 0.000000 -0.000535 0.000000 28 O ZZX -0.001783 0.000000 0.003242 0.000000 -0.001458 29 O ZZY 0.000000 -0.000335 0.000000 0.000682 0.000000 30 O XYZ 0.000530 0.000000 -0.000963 0.000000 0.000423 31 C 2 S 0.000000 -0.071424 0.000000 -0.019162 0.000000 32 C 2 S 0.000000 -0.112131 0.000000 -0.030084 0.000000 33 C 2 S 0.000000 0.048724 0.000000 0.002335 0.000000 34 C 2 S 0.000000 0.304154 0.000000 0.113462 0.000000 35 C 2 S 0.000000 0.076904 0.000000 0.056345 0.000000 36 C 2 X -0.154767 0.000000 0.256252 0.000000 -0.206895 37 C 2 Y 0.000000 0.026292 0.000000 -0.015157 0.000000 38 C 2 Z 0.000000 -0.154200 0.000000 0.029817 0.000000 39 C 2 X -0.063387 0.000000 0.140331 0.000000 -0.084933 40 C 2 Y 0.000000 0.018309 0.000000 -0.015243 0.000000 41 C 2 Z 0.000000 -0.078375 0.000000 0.038801 0.000000 42 C 2 X -0.002347 0.000000 0.011190 0.000000 -0.018214 43 C 2 Y 0.000000 0.009287 0.000000 0.009552 0.000000 44 C 2 Z 0.000000 -0.020920 0.000000 -0.038056 0.000000 45 C 2 XX 0.000000 0.012503 0.000000 0.019313 0.000000 46 C 2 YY 0.000000 -0.004416 0.000000 -0.007580 0.000000 47 C 2 ZZ 0.000000 0.006532 0.000000 -0.021674 0.000000 48 C 2 XY -0.004019 0.000000 -0.000272 0.000000 -0.005020 49 C 2 XZ 0.015893 0.000000 -0.003669 0.000000 0.023603 50 C 2 YZ 0.000000 -0.002988 0.000000 0.005445 0.000000 51 C XXX -0.001299 0.000000 0.000437 0.000000 0.004798 52 C YYY 0.000000 -0.002421 0.000000 0.001756 0.000000 53 C ZZZ 0.000000 0.005263 0.000000 0.000047 0.000000 54 C XXY 0.000000 0.000897 0.000000 0.001061 0.000000 55 C XXZ 0.000000 -0.005558 0.000000 -0.003533 0.000000 56 C YYX 0.002612 0.000000 -0.005770 0.000000 0.001762 57 C YYZ 0.000000 0.003499 0.000000 -0.001610 0.000000 58 C ZZX -0.001419 0.000000 -0.001918 0.000000 -0.010163 59 C ZZY 0.000000 -0.000395 0.000000 -0.001777 0.000000 60 C XYZ 0.001354 0.000000 -0.000888 0.000000 0.003885 61 N 3 S -0.085347 0.023068 -0.005826 -0.004078 -0.007020 62 N 3 S -0.138422 0.038086 -0.009365 -0.006165 -0.011850 63 N 3 S 0.031400 -0.014386 -0.010916 -0.018261 0.006523 64 N 3 S 0.393433 -0.099347 0.056050 0.066563 0.028784 65 N 3 S 0.189397 -0.086809 0.039155 0.004148 0.030455 66 N 3 X -0.006135 0.223797 -0.079493 -0.107318 0.272933 67 N 3 Y 0.013437 -0.043119 0.082285 -0.070386 0.015083 68 N 3 Z 0.016217 0.071885 -0.239289 0.230759 -0.093303 69 N 3 X -0.006766 0.132760 -0.036460 -0.063627 0.168419 70 N 3 Y 0.010003 -0.025361 0.046743 -0.041963 0.009828 71 N 3 Z 0.003773 0.038642 -0.132571 0.140665 -0.055018 72 N 3 X -0.004797 0.050677 -0.029362 -0.052662 0.097562 73 N 3 Y 0.003779 -0.013459 0.023307 -0.020461 -0.000704 74 N 3 Z -0.003291 0.021025 -0.063203 0.067400 -0.022289 75 N 3 XX -0.003579 0.005140 -0.013466 -0.004274 -0.007108 76 N 3 YY -0.015052 -0.000338 -0.005028 -0.012522 0.002988 77 N 3 ZZ -0.001399 -0.007233 -0.004485 -0.013950 0.006744 78 N 3 XY -0.001343 0.000616 0.000641 -0.001597 0.000832 79 N 3 XZ 0.000238 0.009725 -0.005666 -0.004250 0.013438 80 N 3 YZ -0.005633 0.003636 -0.005705 0.006105 -0.004337 81 N XXX -0.000363 0.004544 -0.002662 -0.003388 0.001053 82 N YYY -0.000219 0.000803 -0.001168 0.001458 -0.000145 83 N ZZZ -0.000385 0.000600 -0.005484 0.002219 -0.001127 84 N XXY -0.000313 -0.000879 0.001124 -0.000377 -0.000744 85 N XXZ 0.004294 -0.000336 -0.002934 0.001962 -0.000673 86 N YYX 0.000892 -0.002513 -0.000181 0.001064 -0.002056 87 N YYZ -0.000481 0.000071 0.000279 -0.001494 0.000222 88 N ZZX 0.000801 0.000361 -0.002385 -0.001873 0.003177 89 N ZZY 0.001570 -0.001238 0.003552 -0.002749 0.000833 90 N XYZ -0.000182 -0.001395 0.001089 0.000662 -0.001986 91 N 4 S 0.085347 0.023068 0.005826 -0.004078 0.007020 92 N 4 S 0.138422 0.038086 0.009365 -0.006165 0.011850 93 N 4 S -0.031400 -0.014386 0.010916 -0.018261 -0.006523 94 N 4 S -0.393433 -0.099347 -0.056050 0.066563 -0.028784 95 N 4 S -0.189397 -0.086809 -0.039155 0.004148 -0.030455 96 N 4 X -0.006135 -0.223797 -0.079493 0.107318 0.272933 97 N 4 Y -0.013437 -0.043119 -0.082285 -0.070386 -0.015083 98 N 4 Z -0.016217 0.071885 0.239289 0.230759 0.093303 99 N 4 X -0.006766 -0.132760 -0.036460 0.063627 0.168419 100 N 4 Y -0.010003 -0.025361 -0.046743 -0.041963 -0.009828 101 N 4 Z -0.003773 0.038642 0.132571 0.140665 0.055018 102 N 4 X -0.004797 -0.050677 -0.029362 0.052662 0.097562 103 N 4 Y -0.003779 -0.013459 -0.023307 -0.020461 0.000704 104 N 4 Z 0.003291 0.021025 0.063203 0.067400 0.022289 105 N 4 XX 0.003579 0.005140 0.013466 -0.004274 0.007108 106 N 4 YY 0.015052 -0.000338 0.005028 -0.012522 -0.002988 107 N 4 ZZ 0.001399 -0.007233 0.004485 -0.013950 -0.006744 108 N 4 XY -0.001343 -0.000616 0.000641 0.001597 0.000832 109 N 4 XZ 0.000238 -0.009725 -0.005666 0.004250 0.013438 110 N 4 YZ 0.005633 0.003636 0.005705 0.006105 0.004337 111 N XXX -0.000363 -0.004544 -0.002662 0.003388 0.001053 112 N YYY 0.000219 0.000803 0.001168 0.001458 0.000145 113 N ZZZ 0.000385 0.000600 0.005484 0.002219 0.001127 114 N XXY 0.000313 -0.000879 -0.001124 -0.000377 0.000744 115 N XXZ -0.004294 -0.000336 0.002934 0.001962 0.000673 116 N YYX 0.000892 0.002513 -0.000181 -0.001064 -0.002056 117 N YYZ 0.000481 0.000071 -0.000279 -0.001494 -0.000222 118 N ZZX 0.000801 -0.000361 -0.002385 0.001873 0.003177 119 N ZZY -0.001570 -0.001238 -0.003552 -0.002749 -0.000833 120 N XYZ -0.000182 0.001395 0.001089 -0.000662 -0.001986 121 H 5 S 0.067051 -0.084565 -0.018846 0.097304 -0.130517 122 H 5 S 0.055845 -0.087408 -0.026123 0.104436 -0.163729 123 H 5 S 0.005260 -0.021957 -0.008473 0.016519 -0.047543 124 H 5 X 0.007772 -0.004562 -0.005921 0.008860 -0.007747 125 H 5 Y 0.000282 -0.001527 0.002199 -0.000970 -0.000688 126 H 5 Z -0.004076 0.007918 -0.005493 -0.000931 0.008148 127 H 6 S -0.067051 -0.084565 0.018846 0.097304 0.130517 128 H 6 S -0.055845 -0.087408 0.026123 0.104436 0.163729 129 H 6 S -0.005260 -0.021957 0.008473 0.016519 0.047543 130 H 6 X 0.007772 0.004562 -0.005921 -0.008860 -0.007747 131 H 6 Y -0.000282 -0.001527 -0.002199 -0.000970 0.000688 132 H 6 Z 0.004076 0.007918 0.005493 -0.000931 -0.008148 133 H 7 S 0.061370 -0.061234 0.116519 -0.106545 0.050159 134 H 7 S 0.050968 -0.066166 0.135749 -0.129854 0.068679 135 H 7 S 0.002454 -0.017478 0.031484 -0.042575 0.025170 136 H 7 X -0.000088 0.005587 -0.001697 -0.005151 0.006907 137 H 7 Y -0.002860 0.002284 -0.004437 0.004030 -0.002365 138 H 7 Z 0.007217 -0.005812 0.009858 -0.008570 0.003743 139 H 8 S -0.061370 -0.061234 -0.116519 -0.106545 -0.050159 140 H 8 S -0.050968 -0.066166 -0.135749 -0.129854 -0.068679 141 H 8 S -0.002454 -0.017478 -0.031484 -0.042575 -0.025170 142 H 8 X -0.000088 -0.005587 -0.001697 0.005151 0.006907 143 H 8 Y 0.002860 0.002284 0.004437 0.004030 0.002365 144 H 8 Z -0.007217 -0.005812 -0.009858 -0.008570 -0.003743 145 NI 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 146 NI 9 S 0.000000 0.000000 0.000000 0.000001 0.000000 147 NI 9 S 0.000000 -0.000002 0.000000 -0.000002 0.000000 148 NI 9 S 0.000000 -0.000001 0.000000 -0.000002 0.000000 149 NI 9 S 0.000000 -0.000013 0.000000 -0.000022 0.000000 150 NI 9 S 0.000000 0.000000 0.000000 -0.000001 0.000000 151 NI 9 S 0.000000 0.000049 0.000000 0.000082 0.000000 152 NI 9 S 0.000000 -0.001112 0.000000 -0.002152 0.000000 153 NI 9 S 0.000000 0.005491 0.000000 0.010544 0.000000 154 NI 9 S 0.000000 -0.006125 0.000000 -0.011834 0.000000 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 156 NI 9 Y 0.000000 0.000000 0.000000 0.000000 0.000000 157 NI 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000 158 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 159 NI 9 Y 0.000000 0.000000 0.000000 -0.000001 0.000000 160 NI 9 Z 0.000000 0.000001 0.000000 0.000002 0.000000 161 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000000 162 NI 9 Y 0.000000 0.000001 0.000000 0.000001 0.000000 163 NI 9 Z 0.000000 -0.000003 0.000000 -0.000005 0.000000 164 NI 9 X 0.000000 0.000000 0.000001 0.000000 0.000000 165 NI 9 Y 0.000000 -0.000002 0.000000 -0.000003 0.000000 166 NI 9 Z 0.000000 0.000007 0.000000 0.000012 0.000000 167 NI 9 X 0.000000 0.000000 -0.000002 0.000000 0.000001 168 NI 9 Y 0.000000 0.000005 0.000000 0.000009 0.000000 169 NI 9 Z 0.000000 -0.000019 0.000000 -0.000035 0.000000 170 NI 9 X 0.000000 0.000000 0.000005 0.000000 -0.000001 171 NI 9 Y 0.000000 -0.000012 0.000000 -0.000020 0.000000 172 NI 9 Z 0.000000 0.000043 0.000000 0.000078 0.000000 173 NI 9 X 0.000001 0.000000 -0.000011 0.000000 0.000003 174 NI 9 Y 0.000000 0.000024 0.000000 0.000041 0.000000 175 NI 9 Z 0.000000 -0.000088 0.000000 -0.000159 0.000000 176 NI 9 X -0.000001 0.000000 0.000013 0.000000 -0.000003 177 NI 9 Y 0.000000 -0.000027 0.000000 -0.000048 0.000000 178 NI 9 Z 0.000000 0.000101 0.000000 0.000184 0.000000 179 NI 9 XX 0.000000 -0.000060 0.000000 -0.000098 0.000000 180 NI 9 YY 0.000000 -0.000061 0.000000 -0.000100 0.000000 181 NI 9 ZZ 0.000000 -0.000064 0.000000 -0.000106 0.000000 182 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 184 NI 9 YZ 0.000000 0.000002 0.000000 0.000003 0.000000 185 NI 9 XX 0.000000 -0.000485 0.000000 -0.000916 0.000000 186 NI 9 YY 0.000000 -0.000485 0.000000 -0.000916 0.000000 187 NI 9 ZZ 0.000000 -0.000480 0.000000 -0.000911 0.000000 188 NI 9 XY 0.000000 0.000000 0.000000 0.000000 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 190 NI 9 YZ 0.000000 -0.000001 0.000000 -0.000001 0.000000 191 NI 9 XX 0.000000 0.001528 0.000000 0.002953 0.000000 192 NI 9 YY 0.000000 0.001526 0.000000 0.002950 0.000000 193 NI 9 ZZ 0.000000 0.001504 0.000000 0.002919 0.000000 194 NI 9 XY 0.000000 0.000000 0.000001 0.000000 0.000000 195 NI 9 XZ 0.000000 0.000000 -0.000002 0.000000 0.000001 196 NI 9 YZ 0.000000 0.000008 0.000000 0.000010 0.000000 21 22 23 24 25 -0.4320 -0.4145 -0.2837 -0.2733 -0.2670 A' A' A'' A' A'' 1 O 1 S 0.011618 -0.049754 0.000000 0.000141 0.000000 2 O 1 S 0.019699 -0.083224 0.000000 0.000209 0.000000 3 O 1 S 0.000641 -0.038120 0.000000 0.001305 0.000000 4 O 1 S -0.071233 0.379390 0.000000 -0.002561 0.000000 5 O 1 S -0.062980 0.273485 0.000000 -0.020891 0.000000 6 O 1 X 0.000000 0.000000 -0.151488 0.000000 0.461224 7 O 1 Y 0.238006 -0.054650 0.000000 0.374446 0.000000 8 O 1 Z -0.017218 0.399291 0.000000 0.090466 0.000000 9 O 1 X 0.000000 0.000000 -0.110173 0.000000 0.326108 10 O 1 Y 0.160611 -0.022834 0.000000 0.268763 0.000000 11 O 1 Z -0.002912 0.220021 0.000000 0.074804 0.000000 12 O 1 X 0.000000 0.000000 -0.075612 0.000000 0.248747 13 O 1 Y 0.081345 -0.021926 0.000000 0.204541 0.000000 14 O 1 Z -0.004053 0.150386 0.000000 0.044695 0.000000 15 O 1 XX 0.002879 -0.028346 0.000000 0.000657 0.000000 16 O 1 YY 0.010109 -0.028878 0.000000 0.006845 0.000000 17 O 1 ZZ 0.000840 -0.055316 0.000000 -0.005151 0.000000 18 O 1 XY 0.000000 0.000000 -0.003271 0.000000 0.002829 19 O 1 XZ 0.000000 0.000000 0.004545 0.000000 -0.012877 20 O 1 YZ -0.015448 0.004929 0.000000 -0.012227 0.000000 21 O XXX 0.000000 0.000000 0.001432 0.000000 -0.002497 22 O YYY -0.000787 -0.000037 0.000000 -0.001141 0.000000 23 O ZZZ 0.000696 0.006428 0.000000 -0.001111 0.000000 24 O XXY -0.000998 0.000209 0.000000 -0.001357 0.000000 25 O XXZ 0.000163 -0.001640 0.000000 -0.000861 0.000000 26 O YYX 0.000000 0.000000 0.000062 0.000000 -0.000432 27 O YYZ -0.001508 -0.000173 0.000000 -0.001264 0.000000 28 O ZZX 0.000000 0.000000 0.000314 0.000000 0.000360 29 O ZZY 0.002442 -0.002071 0.000000 0.000373 0.000000 30 O XYZ 0.000000 0.000000 0.000709 0.000000 -0.000003 31 C 2 S -0.011316 0.031025 0.000000 0.002371 0.000000 32 C 2 S -0.018081 0.049599 0.000000 0.003955 0.000000 33 C 2 S 0.012675 0.024015 0.000000 -0.015190 0.000000 34 C 2 S 0.040346 -0.266475 0.000000 0.021389 0.000000 35 C 2 S 0.024818 -0.022839 0.000000 0.015684 0.000000 36 C 2 X 0.000000 0.000000 -0.019698 0.000000 -0.014168 37 C 2 Y 0.294877 0.130181 0.000000 0.052934 0.000000 38 C 2 Z 0.121008 -0.254123 0.000000 0.025336 0.000000 39 C 2 X 0.000000 0.000000 -0.025157 0.000000 0.106216 40 C 2 Y 0.187348 0.074245 0.000000 0.053399 0.000000 41 C 2 Z 0.071225 -0.120275 0.000000 0.035851 0.000000 42 C 2 X 0.000000 0.000000 -0.014276 0.000000 0.058704 43 C 2 Y 0.056016 -0.007690 0.000000 0.051159 0.000000 44 C 2 Z -0.012495 0.082438 0.000000 0.035220 0.000000 45 C 2 XX 0.000281 0.040190 0.000000 -0.007756 0.000000 46 C 2 YY -0.000856 0.022784 0.000000 -0.028421 0.000000 47 C 2 ZZ 0.009326 -0.001971 0.000000 0.017586 0.000000 48 C 2 XY 0.000000 0.000000 -0.028192 0.000000 -0.025630 49 C 2 XZ 0.000000 0.000000 -0.027177 0.000000 0.054635 50 C 2 YZ 0.003681 0.010784 0.000000 0.044636 0.000000 51 C XXX 0.000000 0.000000 0.004771 0.000000 -0.018772 52 C YYY -0.006611 -0.003594 0.000000 -0.003426 0.000000 53 C ZZZ 0.007777 -0.005412 0.000000 0.002345 0.000000 54 C XXY 0.004994 0.000255 0.000000 -0.006482 0.000000 55 C XXZ 0.000136 0.001731 0.000000 -0.002118 0.000000 56 C YYX 0.000000 0.000000 -0.001036 0.000000 -0.005273 57 C YYZ -0.008287 0.000695 0.000000 -0.006380 0.000000 58 C ZZX 0.000000 0.000000 -0.000142 0.000000 0.007556 59 C ZZY 0.007132 0.005791 0.000000 0.004767 0.000000 60 C XYZ 0.000000 0.000000 0.006703 0.000000 -0.002129 61 N 3 S 0.006742 -0.005192 0.013802 -0.005677 -0.015558 62 N 3 S 0.011369 -0.009315 0.022817 -0.009308 -0.027314 63 N 3 S -0.005971 0.025078 0.011620 -0.008234 0.037395 64 N 3 S -0.027816 -0.024222 -0.112712 0.054098 0.012544 65 N 3 S -0.028360 0.051287 -0.077106 0.022311 0.222504 66 N 3 X 0.004114 0.039067 -0.006444 -0.010910 0.083327 67 N 3 Y 0.185520 0.007278 0.323712 -0.219908 0.084228 68 N 3 Z 0.047225 0.093289 0.075170 -0.073635 0.111241 69 N 3 X 0.003564 0.018860 -0.014178 -0.001804 0.086504 70 N 3 Y 0.131569 0.009890 0.243380 -0.164088 0.065446 71 N 3 Z 0.034834 0.058381 0.056296 -0.054650 0.095263 72 N 3 X -0.003751 0.038845 0.017823 -0.000197 0.053107 73 N 3 Y 0.081769 0.006471 0.224118 -0.174262 0.069782 74 N 3 Z 0.031150 0.021833 0.061529 -0.084423 0.060542 75 N 3 XX -0.003029 0.018685 0.007629 -0.005630 0.014787 76 N 3 YY -0.000845 0.009367 0.012335 -0.008890 0.014637 77 N 3 ZZ 0.001410 0.005085 0.011863 -0.003951 0.008738 78 N 3 XY 0.008744 0.002517 -0.000386 -0.001106 0.001288 79 N 3 XZ 0.002449 -0.001947 0.000969 0.000355 -0.002782 80 N 3 YZ 0.005249 0.004437 0.001018 0.001301 0.003543 81 N XXX -0.000746 0.003954 0.002142 -0.000585 -0.005734 82 N YYY -0.003352 -0.000534 -0.005092 0.003120 -0.001267 83 N ZZZ 0.001386 -0.000436 0.002300 -0.001136 -0.003834 84 N XXY 0.003301 0.000367 0.001748 -0.002639 0.000819 85 N XXZ 0.001013 0.000788 0.001432 -0.001849 -0.001447 86 N YYX -0.000797 0.000283 -0.000094 -0.000422 -0.002545 87 N YYZ -0.002976 -0.000913 -0.004253 0.002360 -0.002900 88 N ZZX 0.000492 -0.001324 0.001472 0.000529 -0.004205 89 N ZZY 0.001555 -0.000026 0.001439 0.000114 0.001434 90 N XYZ 0.000887 0.000508 -0.000518 0.001439 -0.000096 91 N 4 S 0.006742 -0.005192 -0.013802 -0.005677 0.015558 92 N 4 S 0.011369 -0.009315 -0.022817 -0.009308 0.027314 93 N 4 S -0.005971 0.025078 -0.011620 -0.008234 -0.037395 94 N 4 S -0.027816 -0.024222 0.112712 0.054098 -0.012544 95 N 4 S -0.028360 0.051287 0.077106 0.022311 -0.222504 96 N 4 X -0.004114 -0.039067 -0.006444 0.010910 0.083327 97 N 4 Y 0.185520 0.007278 -0.323712 -0.219908 -0.084228 98 N 4 Z 0.047225 0.093289 -0.075170 -0.073635 -0.111241 99 N 4 X -0.003564 -0.018860 -0.014178 0.001804 0.086504 100 N 4 Y 0.131569 0.009890 -0.243380 -0.164088 -0.065446 101 N 4 Z 0.034834 0.058381 -0.056296 -0.054650 -0.095263 102 N 4 X 0.003751 -0.038845 0.017823 0.000197 0.053107 103 N 4 Y 0.081769 0.006471 -0.224118 -0.174262 -0.069782 104 N 4 Z 0.031150 0.021833 -0.061529 -0.084423 -0.060542 105 N 4 XX -0.003029 0.018685 -0.007629 -0.005630 -0.014787 106 N 4 YY -0.000845 0.009367 -0.012335 -0.008890 -0.014637 107 N 4 ZZ 0.001410 0.005085 -0.011863 -0.003951 -0.008738 108 N 4 XY -0.008744 -0.002517 -0.000386 0.001106 0.001288 109 N 4 XZ -0.002449 0.001947 0.000969 -0.000355 -0.002782 110 N 4 YZ 0.005249 0.004437 -0.001018 0.001301 -0.003543 111 N XXX 0.000746 -0.003954 0.002142 0.000585 -0.005734 112 N YYY -0.003352 -0.000534 0.005092 0.003120 0.001267 113 N ZZZ 0.001386 -0.000436 -0.002300 -0.001136 0.003834 114 N XXY 0.003301 0.000367 -0.001748 -0.002639 -0.000819 115 N XXZ 0.001013 0.000788 -0.001432 -0.001849 0.001447 116 N YYX 0.000797 -0.000283 -0.000094 0.000422 -0.002545 117 N YYZ -0.002976 -0.000913 0.004253 0.002360 0.002900 118 N ZZX -0.000492 0.001324 0.001472 -0.000529 -0.004205 119 N ZZY 0.001555 -0.000026 -0.001439 0.000114 -0.001434 120 N XYZ -0.000887 -0.000508 -0.000518 -0.001439 -0.000096 121 H 5 S -0.000131 0.018262 0.007606 -0.007095 0.002461 122 H 5 S -0.008011 0.027141 0.007134 0.007795 -0.012062 123 H 5 S -0.006745 0.029586 0.016556 0.008104 -0.017768 124 H 5 X 0.000019 0.002034 0.000936 0.000655 0.000949 125 H 5 Y 0.006228 0.000415 0.013009 -0.007580 0.004188 126 H 5 Z 0.002099 0.001422 0.003601 -0.002588 0.001417 127 H 6 S -0.000131 0.018262 -0.007606 -0.007095 -0.002461 128 H 6 S -0.008011 0.027141 -0.007134 0.007795 0.012062 129 H 6 S -0.006745 0.029586 -0.016556 0.008104 0.017768 130 H 6 X -0.000019 -0.002034 0.000936 -0.000655 0.000949 131 H 6 Y 0.006228 0.000415 -0.013009 -0.007580 -0.004188 132 H 6 Z 0.002099 0.001422 -0.003601 -0.002588 -0.001417 133 H 7 S 0.007745 -0.043214 0.021257 -0.006657 -0.029677 134 H 7 S 0.009674 -0.071319 0.027336 -0.012608 -0.071328 135 H 7 S 0.001813 -0.016975 0.018825 -0.015859 -0.036715 136 H 7 X 0.000607 0.001437 -0.000539 -0.000983 0.002752 137 H 7 Y 0.005977 0.003024 0.011950 -0.009575 0.005628 138 H 7 Z 0.002716 -0.002891 0.005359 -0.004442 -0.000772 139 H 8 S 0.007745 -0.043214 -0.021257 -0.006657 0.029677 140 H 8 S 0.009674 -0.071319 -0.027336 -0.012608 0.071328 141 H 8 S 0.001813 -0.016975 -0.018825 -0.015859 0.036715 142 H 8 X -0.000607 -0.001437 -0.000539 0.000983 0.002752 143 H 8 Y 0.005977 0.003024 -0.011950 -0.009575 -0.005628 144 H 8 Z 0.002716 -0.002891 -0.005359 -0.004442 0.000772 145 NI 9 S 0.000000 -0.000001 0.000000 0.000000 0.000000 146 NI 9 S 0.000001 -0.000006 0.000000 0.000000 0.000000 147 NI 9 S -0.000004 0.000020 0.000000 0.000000 0.000000 148 NI 9 S -0.000003 0.000015 0.000000 0.000000 0.000000 149 NI 9 S -0.000035 0.000203 0.000000 -0.000003 0.000000 150 NI 9 S -0.000003 0.000018 0.000000 0.000000 0.000000 151 NI 9 S 0.000127 -0.000734 0.000000 0.000010 0.000000 152 NI 9 S -0.002846 0.016108 0.000000 -0.000412 0.000000 153 NI 9 S 0.014060 -0.079678 0.000000 0.001975 0.000000 154 NI 9 S -0.015679 0.088842 0.000000 -0.002224 0.000000 155 NI 9 X 0.000000 0.000000 0.000000 0.000000 0.000001 156 NI 9 Y 0.000000 0.000001 0.000000 0.000001 0.000000 157 NI 9 Z 0.000001 -0.000004 0.000000 0.000000 0.000000 158 NI 9 X 0.000000 0.000000 -0.000001 0.000000 0.000004 159 NI 9 Y 0.000000 0.000005 0.000000 0.000003 0.000000 160 NI 9 Z 0.000003 -0.000017 0.000000 0.000001 0.000000 161 NI 9 X 0.000000 0.000000 0.000001 0.000000 -0.000005 162 NI 9 Y 0.000000 -0.000008 0.000000 -0.000004 0.000000 163 NI 9 Z -0.000006 0.000031 0.000000 -0.000002 0.000000 164 NI 9 X 0.000000 0.000000 -0.000003 0.000000 0.000011 165 NI 9 Y -0.000001 0.000020 0.000000 0.000008 0.000000 166 NI 9 Z 0.000015 -0.000075 0.000000 0.000004 0.000000 167 NI 9 X 0.000000 0.000000 0.000013 0.000000 -0.000043 168 NI 9 Y 0.000003 -0.000068 0.000000 -0.000032 0.000000 169 NI 9 Z -0.000048 0.000249 0.000000 -0.000015 0.000000 170 NI 9 X 0.000000 0.000000 -0.000027 0.000000 0.000089 171 NI 9 Y -0.000006 0.000147 0.000000 0.000066 0.000000 172 NI 9 Z 0.000104 -0.000541 0.000000 0.000032 0.000000 173 NI 9 X 0.000000 0.000000 0.000058 0.000000 -0.000191 174 NI 9 Y 0.000013 -0.000306 0.000000 -0.000142 0.000000 175 NI 9 Z -0.000219 0.001135 0.000000 -0.000068 0.000000 176 NI 9 X 0.000000 0.000000 -0.000077 0.000000 0.000262 177 NI 9 Y -0.000017 0.000379 0.000000 0.000195 0.000000 178 NI 9 Z 0.000268 -0.001402 0.000000 0.000088 0.000000 179 NI 9 XX -0.000150 0.000859 0.000000 -0.000010 0.000000 180 NI 9 YY -0.000154 0.000889 0.000000 -0.000004 0.000000 181 NI 9 ZZ -0.000168 0.000958 0.000000 -0.000025 0.000000 182 NI 9 XY 0.000000 0.000000 -0.000003 0.000000 0.000011 183 NI 9 XZ 0.000000 0.000000 0.000007 0.000000 -0.000030 184 NI 9 YZ 0.000007 -0.000054 0.000000 -0.000013 0.000000 185 NI 9 XX -0.001240 0.007029 0.000000 -0.000168 0.000000 186 NI 9 YY -0.001242 0.007041 0.000000 -0.000168 0.000000 187 NI 9 ZZ -0.001236 0.007016 0.000000 -0.000172 0.000000 188 NI 9 XY 0.000000 0.000000 -0.000001 0.000000 0.000003 189 NI 9 XZ 0.000000 0.000000 0.000001 0.000000 -0.000007 190 NI 9 YZ 0.000002 -0.000008 0.000000 -0.000001 0.000000 191 NI 9 XX 0.003900 -0.022092 0.000000 0.000555 0.000000 192 NI 9 YY 0.003900 -0.022066 0.000000 0.000569 0.000000 193 NI 9 ZZ 0.003845 -0.021816 0.000000 0.000536 0.000000 194 NI 9 XY 0.000000 0.000000 -0.000003 0.000000 0.000012 195 NI 9 XZ 0.000000 0.000000 0.000013 0.000000 -0.000044 196 NI 9 YZ 0.000008 -0.000092 0.000000 -0.000030 0.000000 26 27 28 29 30 -0.1867 -0.1825 -0.1648 -0.1638 -0.1524 A' A'' A' A'' A' 1 O 1 S -0.000013 0.000000 -0.000007 0.000000 0.000110 2 O 1 S -0.000144 0.000000 -0.000067 0.000000 0.000709 3 O 1 S 0.003407 0.000000 0.001541 0.000000 -0.014478 4 O 1 S -0.007330 0.000000 -0.003314 0.000000 0.030859 5 O 1 S 0.003559 0.000000 0.001653 0.000000 -0.016169 6 O 1 X 0.000000 -0.000030 0.000000 0.000019 0.000000 7 O 1 Y -0.000027 0.000000 -0.000017 0.000000 0.000110 8 O 1 Z 0.000082 0.000000 0.000036 0.000000 -0.000487 9 O 1 X 0.000000 -0.000068 0.000000 0.000051 0.000000 10 O 1 Y -0.000099 0.000000 -0.000070 0.000000 0.000435 11 O 1 Z 0.000270 0.000000 0.000119 0.000000 -0.001865 12 O 1 X 0.000000 0.000010 0.000000 -0.000010 0.000000 13 O 1 Y 0.000387 0.000000 0.000206 0.000000 -0.001894 14 O 1 Z -0.001361 0.000000 -0.000635 0.000000 0.007373 15 O 1 XX 0.001672 0.000000 0.000755 0.000000 -0.007079 16 O 1 YY 0.001669 0.000000 0.000753 0.000000 -0.007065 17 O 1 ZZ 0.001636 0.000000 0.000739 0.000000 -0.006875 18 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000002 0.000000 -0.000001 0.000000 20 O 1 YZ 0.000011 0.000000 0.000006 0.000000 -0.000060 21 O XXX 0.000000 0.000011 0.000000 -0.000009 0.000000 22 O YYY 0.000025 0.000000 0.000016 0.000000 -0.000105 23 O ZZZ -0.000038 0.000000 -0.000017 0.000000 0.000265 24 O XXY 0.000012 0.000000 0.000008 0.000000 -0.000048 25 O XXZ -0.000034 0.000000 -0.000015 0.000000 0.000201 26 O YYX 0.000000 0.000005 0.000000 -0.000004 0.000000 27 O YYZ -0.000030 0.000000 -0.000013 0.000000 0.000183 28 O ZZX 0.000000 0.000004 0.000000 -0.000003 0.000000 29 O ZZY -0.000002 0.000000 0.000001 0.000000 0.000014 30 O XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 2 S 0.000013 0.000000 0.000006 0.000000 -0.000078 32 C 2 S 0.000017 0.000000 0.000008 0.000000 -0.000113 33 C 2 S 0.000977 0.000000 0.000453 0.000000 -0.004530 34 C 2 S -0.002465 0.000000 -0.001144 0.000000 0.011533 35 C 2 S -0.000700 0.000000 -0.000329 0.000000 0.004636 36 C 2 X 0.000000 -0.000006 0.000000 0.000005 0.000000 37 C 2 Y -0.000009 0.000000 -0.000007 0.000000 -0.000010 38 C 2 Z 0.000025 0.000000 0.000010 0.000000 -0.000035 39 C 2 X 0.000000 0.000012 0.000000 -0.000010 0.000000 40 C 2 Y 0.000373 0.000000 0.000153 0.000000 -0.001856 41 C 2 Z -0.001492 0.000000 -0.000702 0.000000 0.006804 42 C 2 X 0.000000 0.000351 0.000000 -0.000283 0.000000 43 C 2 Y 0.000342 0.000000 0.000171 0.000000 -0.001359 44 C 2 Z -0.001226 0.000000 -0.000583 0.000000 0.005023 45 C 2 XX 0.000461 0.000000 0.000214 0.000000 -0.002144 46 C 2 YY 0.000477 0.000000 0.000221 0.000000 -0.002209 47 C 2 ZZ 0.000504 0.000000 0.000233 0.000000 -0.002378 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 -0.000001 0.000000 50 C 2 YZ -0.000009 0.000000 -0.000004 0.000000 0.000056 51 C XXX 0.000000 -0.000001 0.000000 0.000001 0.000000 52 C YYY -0.000044 0.000000 -0.000016 0.000000 0.000227 53 C ZZZ 0.000178 0.000000 0.000083 0.000000 -0.000833 54 C XXY -0.000019 0.000000 -0.000008 0.000000 0.000101 55 C XXZ 0.000087 0.000000 0.000041 0.000000 -0.000404 56 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000 57 C YYZ 0.000080 0.000000 0.000037 0.000000 -0.000365 58 C ZZX 0.000000 0.000001 0.000000 -0.000001 0.000000 59 C ZZY -0.000020 0.000000 -0.000007 0.000000 0.000112 60 C XYZ 0.000000 -0.000001 0.000000 0.000000 0.000000 61 N 3 S -0.000004 0.000002 -0.000002 -0.000001 0.000023 62 N 3 S 0.000006 -0.000001 0.000003 0.000001 -0.000002 63 N 3 S -0.000356 0.000143 -0.000171 -0.000111 0.001093 64 N 3 S 0.000841 -0.000336 0.000402 0.000261 -0.002679 65 N 3 S -0.000775 0.000173 -0.000368 -0.000138 0.002679 66 N 3 X 0.000028 -0.000004 0.000013 0.000002 -0.000128 67 N 3 Y 0.000002 -0.000002 0.000004 0.000002 0.000014 68 N 3 Z 0.000010 0.000000 0.000005 -0.000001 -0.000056 69 N 3 X -0.000216 -0.000023 -0.000101 0.000018 0.000880 70 N 3 Y -0.000026 0.000018 -0.000004 -0.000014 0.000149 71 N 3 Z 0.000095 -0.000047 0.000046 0.000036 -0.000353 72 N 3 X -0.000336 0.000044 -0.000159 -0.000036 0.001351 73 N 3 Y -0.000108 -0.000071 -0.000054 0.000057 0.000427 74 N 3 Z 0.000331 0.000211 0.000157 -0.000170 -0.001376 75 N 3 XX -0.000162 0.000072 -0.000078 -0.000056 0.000476 76 N 3 YY -0.000174 0.000070 -0.000083 -0.000054 0.000532 77 N 3 ZZ -0.000175 0.000071 -0.000084 -0.000055 0.000535 78 N 3 XY -0.000003 0.000000 -0.000001 0.000000 0.000012 79 N 3 XZ 0.000002 -0.000001 0.000001 0.000001 -0.000011 80 N 3 YZ 0.000008 0.000000 0.000004 0.000000 -0.000031 81 N XXX 0.000037 0.000003 0.000017 -0.000002 -0.000158 82 N YYY 0.000003 -0.000004 0.000000 0.000003 -0.000016 83 N ZZZ 0.000004 0.000011 0.000002 -0.000008 -0.000022 84 N XXY 0.000000 -0.000002 -0.000001 0.000001 0.000000 85 N XXZ 0.000009 0.000005 0.000004 -0.000004 -0.000047 86 N YYX 0.000020 0.000002 0.000009 -0.000001 -0.000085 87 N YYZ -0.000001 0.000004 -0.000001 -0.000003 -0.000002 88 N ZZX 0.000016 0.000001 0.000007 -0.000001 -0.000063 89 N ZZY -0.000007 -0.000002 -0.000004 0.000002 0.000023 90 N XYZ 0.000001 0.000000 0.000000 0.000000 -0.000004 91 N 4 S -0.000004 -0.000002 -0.000002 0.000001 0.000023 92 N 4 S 0.000006 0.000001 0.000003 -0.000001 -0.000002 93 N 4 S -0.000356 -0.000143 -0.000171 0.000111 0.001093 94 N 4 S 0.000841 0.000336 0.000402 -0.000261 -0.002679 95 N 4 S -0.000775 -0.000173 -0.000368 0.000138 0.002679 96 N 4 X -0.000028 -0.000004 -0.000013 0.000002 0.000128 97 N 4 Y 0.000002 0.000002 0.000004 -0.000002 0.000014 98 N 4 Z 0.000010 0.000000 0.000005 0.000001 -0.000056 99 N 4 X 0.000216 -0.000023 0.000101 0.000018 -0.000880 100 N 4 Y -0.000026 -0.000018 -0.000004 0.000014 0.000149 101 N 4 Z 0.000095 0.000047 0.000046 -0.000036 -0.000353 102 N 4 X 0.000336 0.000044 0.000159 -0.000036 -0.001351 103 N 4 Y -0.000108 0.000071 -0.000054 -0.000057 0.000427 104 N 4 Z 0.000331 -0.000211 0.000157 0.000170 -0.001376 105 N 4 XX -0.000162 -0.000072 -0.000078 0.000056 0.000476 106 N 4 YY -0.000174 -0.000070 -0.000083 0.000054 0.000532 107 N 4 ZZ -0.000175 -0.000071 -0.000084 0.000055 0.000535 108 N 4 XY 0.000003 0.000000 0.000001 0.000000 -0.000012 109 N 4 XZ -0.000002 -0.000001 -0.000001 0.000001 0.000011 110 N 4 YZ 0.000008 0.000000 0.000004 0.000000 -0.000031 111 N XXX -0.000037 0.000003 -0.000017 -0.000002 0.000158 112 N YYY 0.000003 0.000004 0.000000 -0.000003 -0.000016 113 N ZZZ 0.000004 -0.000011 0.000002 0.000008 -0.000022 114 N XXY 0.000000 0.000002 -0.000001 -0.000001 0.000000 115 N XXZ 0.000009 -0.000005 0.000004 0.000004 -0.000047 116 N YYX -0.000020 0.000002 -0.000009 -0.000001 0.000085 117 N YYZ -0.000001 -0.000004 -0.000001 0.000003 -0.000002 118 N ZZX -0.000016 0.000001 -0.000007 -0.000001 0.000063 119 N ZZY -0.000007 0.000002 -0.000004 -0.000002 0.000023 120 N XYZ -0.000001 0.000000 0.000000 0.000000 0.000004 121 H 5 S 0.000004 0.000004 0.000002 -0.000003 -0.000025 122 H 5 S -0.000155 -0.000047 -0.000073 0.000038 0.000607 123 H 5 S -0.000024 0.000065 -0.000012 -0.000053 0.000253 124 H 5 X -0.000015 -0.000002 -0.000007 0.000002 0.000062 125 H 5 Y 0.000003 0.000000 0.000002 0.000000 -0.000012 126 H 5 Z 0.000010 0.000000 0.000005 0.000000 -0.000040 127 H 6 S 0.000004 -0.000004 0.000002 0.000003 -0.000025 128 H 6 S -0.000155 0.000047 -0.000073 -0.000038 0.000607 129 H 6 S -0.000024 -0.000065 -0.000012 0.000053 0.000253 130 H 6 X 0.000015 -0.000002 0.000007 0.000002 -0.000062 131 H 6 Y 0.000003 0.000000 0.000002 0.000000 -0.000012 132 H 6 Z 0.000010 0.000000 0.000005 0.000000 -0.000040 133 H 7 S -0.000016 0.000000 -0.000008 0.000000 0.000078 134 H 7 S 0.000247 0.000022 0.000116 -0.000017 -0.000900 135 H 7 S -0.000098 0.000178 -0.000046 -0.000144 0.000396 136 H 7 X 0.000012 0.000000 0.000005 0.000000 -0.000051 137 H 7 Y -0.000010 -0.000001 -0.000005 0.000001 0.000039 138 H 7 Z 0.000020 0.000000 0.000010 0.000000 -0.000078 139 H 8 S -0.000016 0.000000 -0.000008 0.000000 0.000078 140 H 8 S 0.000247 -0.000022 0.000116 0.000017 -0.000900 141 H 8 S -0.000098 -0.000178 -0.000046 0.000144 0.000396 142 H 8 X -0.000012 0.000000 -0.000005 0.000000 0.000051 143 H 8 Y -0.000010 0.000001 -0.000005 -0.000001 0.000039 144 H 8 Z 0.000020 0.000000 0.000010 0.000000 -0.000078 145 NI 9 S -0.000030 0.000000 0.000041 0.000000 -0.003235 146 NI 9 S -0.000071 0.000000 0.000090 0.000000 -0.007590 147 NI 9 S -0.000061 0.000000 0.000126 0.000000 -0.006850 148 NI 9 S -0.000035 0.000000 0.000084 0.000000 -0.003984 149 NI 9 S 0.000821 0.000000 -0.000769 0.000000 0.086176 150 NI 9 S 0.000633 0.000000 -0.000835 0.000000 0.068453 151 NI 9 S -0.002459 0.000000 0.002043 0.000000 -0.258164 152 NI 9 S 0.013660 0.000000 -0.005230 0.000000 1.441760 153 NI 9 S -0.077880 0.000000 0.034741 0.000000 -8.226563 154 NI 9 S 0.085173 0.000000 -0.039616 0.000000 9.061700 155 NI 9 X 0.000000 -0.000013 0.000000 0.000042 0.000000 156 NI 9 Y 0.000022 0.000000 -0.000024 0.000000 -0.000037 157 NI 9 Z -0.000045 0.000000 -0.000040 0.000000 0.000163 158 NI 9 X 0.000000 -0.000020 0.000000 0.000058 0.000000 159 NI 9 Y 0.000030 0.000000 -0.000033 0.000000 -0.000055 160 NI 9 Z -0.000063 0.000000 -0.000055 0.000000 0.000238 161 NI 9 X 0.000000 0.000001 0.000000 0.000009 0.000000 162 NI 9 Y 0.000007 0.000000 -0.000005 0.000000 0.000003 163 NI 9 Z -0.000006 0.000000 -0.000007 0.000000 0.000000 164 NI 9 X 0.000000 0.000017 0.000000 -0.000098 0.000000 165 NI 9 Y -0.000061 0.000000 0.000056 0.000000 0.000055 166 NI 9 Z 0.000092 0.000000 0.000090 0.000000 -0.000292 167 NI 9 X 0.000000 0.000097 0.000000 -0.000237 0.000000 168 NI 9 Y -0.000106 0.000000 0.000132 0.000000 0.000289 169 NI 9 Z 0.000270 0.000000 0.000229 0.000000 -0.001184 170 NI 9 X 0.000000 -0.000029 0.000000 0.000036 0.000000 171 NI 9 Y 0.000002 0.000000 -0.000015 0.000000 -0.000263 172 NI 9 Z -0.000064 0.000000 -0.000054 0.000000 0.000942 173 NI 9 X 0.000000 0.000397 0.000000 -0.000201 0.000000 174 NI 9 Y 0.000117 0.000000 0.000090 0.000000 0.000986 175 NI 9 Z 0.000481 0.000000 0.000229 0.000000 -0.002795 176 NI 9 X 0.000000 -0.001378 0.000000 0.001781 0.000000 177 NI 9 Y 0.000377 0.000000 -0.000961 0.000000 -0.002867 178 NI 9 Z -0.002482 0.000000 -0.001720 0.000000 0.009690 179 NI 9 XX 0.000688 0.000000 0.608984 0.000000 -0.063336 180 NI 9 YY 0.594731 0.000000 -0.254974 0.000000 0.385017 181 NI 9 ZZ -0.589958 0.000000 -0.356347 0.000000 0.233930 182 NI 9 XY 0.000000 0.537863 0.000000 0.432499 0.000000 183 NI 9 XZ 0.000000 -0.439530 0.000000 0.529544 0.000000 184 NI 9 YZ 0.128288 0.000000 -0.305422 0.000000 -0.480596 185 NI 9 XX 0.007312 0.000000 0.324042 0.000000 0.694517 186 NI 9 YY 0.318885 0.000000 -0.139877 0.000000 0.932083 187 NI 9 ZZ -0.302532 0.000000 -0.194605 0.000000 0.852066 188 NI 9 XY 0.000000 0.282814 0.000000 0.233151 0.000000 189 NI 9 XZ 0.000000 -0.231079 0.000000 0.285428 0.000000 190 NI 9 YZ 0.067432 0.000000 -0.165136 0.000000 -0.255607 191 NI 9 XX -0.019629 0.000000 0.224136 0.000000 -2.111949 192 NI 9 YY 0.173877 0.000000 -0.081220 0.000000 -1.959179 193 NI 9 ZZ -0.211359 0.000000 -0.116820 0.000000 -2.012051 194 NI 9 XY 0.000000 0.177101 0.000000 0.153868 0.000000 195 NI 9 XZ 0.000000 -0.144425 0.000000 0.187999 0.000000 196 NI 9 YZ 0.041826 0.000000 -0.108733 0.000000 -0.163515 31 32 33 34 35 -0.0904 0.0068 0.0532 0.0535 0.0557 A' A' A' A'' A' 1 O 1 S 0.000162 0.009888 -0.000347 0.000000 -0.001160 2 O 1 S 0.000958 0.019773 -0.001581 0.000000 -0.004955 3 O 1 S -0.018793 -0.078576 0.027059 0.000000 0.081361 4 O 1 S 0.039955 0.100350 -0.056986 0.000000 -0.170642 5 O 1 S -0.021610 -0.097319 0.034731 0.000000 0.105318 6 O 1 X 0.000000 0.000000 0.000000 0.000257 0.000000 7 O 1 Y 0.000157 0.025007 0.006706 0.000000 0.044376 8 O 1 Z -0.000589 0.033624 0.002676 0.000000 0.013997 9 O 1 X 0.000000 0.000000 0.000000 -0.000455 0.000000 10 O 1 Y 0.000710 0.020987 0.003282 0.000000 0.030094 11 O 1 Z -0.002496 0.024944 0.003822 0.000000 0.016478 12 O 1 X 0.000000 0.000000 0.000000 0.000480 0.000000 13 O 1 Y -0.002730 0.025488 0.015292 0.000000 0.076565 14 O 1 Z 0.010105 0.025932 -0.010668 0.000000 -0.024142 15 O 1 XX -0.009173 -0.033173 0.013100 0.000000 0.039326 16 O 1 YY -0.009154 -0.035408 0.012922 0.000000 0.038357 17 O 1 ZZ -0.008905 -0.035506 0.012993 0.000000 0.039518 18 O 1 XY 0.000000 0.000000 0.000000 -0.000008 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000038 0.000000 20 O 1 YZ -0.000082 0.001328 0.000353 0.000000 0.001809 21 O XXX 0.000000 0.000000 0.000000 0.000158 0.000000 22 O YYY -0.000165 -0.000598 0.000467 0.000000 0.001034 23 O ZZZ 0.000361 -0.000265 -0.000414 0.000000 -0.001528 24 O XXY -0.000076 -0.000215 0.000217 0.000000 0.000493 25 O XXZ 0.000268 0.000431 -0.000260 0.000000 -0.000795 26 O YYX 0.000000 0.000000 0.000000 0.000068 0.000000 27 O YYZ 0.000244 0.000739 -0.000164 0.000000 -0.000340 28 O ZZX 0.000000 0.000000 0.000000 0.000053 0.000000 29 O ZZY 0.000007 -0.000158 0.000032 0.000000 -0.000281 30 O XYZ 0.000000 0.000000 0.000000 0.000004 0.000000 31 C 2 S -0.000107 -0.008190 0.000196 0.000000 0.000769 32 C 2 S -0.000154 -0.011177 0.000288 0.000000 0.001168 33 C 2 S -0.005980 -0.283972 0.006340 0.000000 0.014688 34 C 2 S 0.015277 0.760413 -0.016588 0.000000 -0.039273 35 C 2 S 0.006387 -0.733995 -0.016571 0.000000 -0.075024 36 C 2 X 0.000000 0.000000 0.000000 -0.000804 0.000000 37 C 2 Y -0.000001 -0.047208 -0.012234 0.000000 -0.076887 38 C 2 Z -0.000043 -0.036282 -0.003076 0.000000 -0.019210 39 C 2 X 0.000000 0.000000 0.000000 -0.001000 0.000000 40 C 2 Y -0.002340 -0.047041 -0.013970 0.000000 -0.092808 41 C 2 Z 0.009001 -0.074825 -0.015902 0.000000 -0.056159 42 C 2 X 0.000000 0.000000 0.000000 0.012180 0.000000 43 C 2 Y -0.001932 -0.026257 -0.006083 0.000000 -0.060149 44 C 2 Z 0.007045 0.175132 -0.018895 0.000000 -0.062560 45 C 2 XX -0.002823 -0.129399 0.003206 0.000000 0.007946 46 C 2 YY -0.002904 -0.131429 0.002685 0.000000 0.004842 47 C 2 ZZ -0.003148 -0.146883 0.003482 0.000000 0.009247 48 C 2 XY 0.000000 0.000000 0.000000 0.000017 0.000000 49 C 2 XZ 0.000000 0.000000 0.000000 0.000068 0.000000 50 C 2 YZ 0.000082 0.009543 0.000407 0.000000 0.002793 51 C XXX 0.000000 0.000000 0.000000 0.000013 0.000000 52 C YYY 0.000275 0.002703 0.000774 0.000000 0.004847 53 C ZZZ -0.001098 0.003903 0.001573 0.000000 0.004975 54 C XXY 0.000124 -0.000810 0.000259 0.000000 0.001725 55 C XXZ -0.000525 0.003920 0.000666 0.000000 0.001968 56 C YYX 0.000000 0.000000 0.000000 0.000020 0.000000 57 C YYZ -0.000476 0.002625 0.000658 0.000000 0.002098 58 C ZZX 0.000000 0.000000 0.000000 0.000056 0.000000 59 C ZZY 0.000138 0.001601 0.000356 0.000000 0.002203 60 C XYZ 0.000000 0.000000 0.000000 -0.000021 0.000000 61 N 3 S 0.000039 0.035936 -0.000062 0.000215 -0.000375 62 N 3 S 0.000018 0.072155 -0.000064 0.000364 -0.000820 63 N 3 S 0.001293 -0.379288 -0.001196 0.000065 0.006260 64 N 3 S -0.003259 0.619051 0.003307 -0.001609 -0.010978 65 N 3 S 0.003269 -0.844366 -0.003703 -0.002098 0.006241 66 N 3 X -0.000152 0.037592 0.000223 0.000494 0.001496 67 N 3 Y -0.000001 -0.036847 0.003924 -0.000338 0.025979 68 N 3 Z -0.000067 0.092840 0.002513 0.000519 0.012440 69 N 3 X 0.001066 -0.022575 -0.000270 -0.000353 0.001411 70 N 3 Y 0.000149 -0.006142 0.002098 0.000252 0.012485 71 N 3 Z -0.000433 0.005627 0.001549 -0.000913 0.007850 72 N 3 X 0.001967 0.222662 -0.004808 0.002383 -0.010377 73 N 3 Y 0.000553 -0.154813 0.006966 -0.002547 0.053797 74 N 3 Z -0.001841 0.386727 0.011301 0.006584 0.045728 75 N 3 XX 0.000556 -0.177632 -0.000568 0.000129 0.002915 76 N 3 YY 0.000631 -0.175220 -0.000427 0.000063 0.004019 77 N 3 ZZ 0.000639 -0.169353 -0.000745 0.000156 0.002033 78 N 3 XY 0.000015 -0.000839 -0.000574 -0.000006 -0.003620 79 N 3 XZ -0.000015 -0.005942 -0.000109 -0.000012 -0.000772 80 N 3 YZ -0.000041 -0.004105 -0.000266 -0.000039 -0.001893 81 N XXX -0.000190 0.007916 0.000087 0.000093 0.000113 82 N YYY -0.000014 -0.003723 0.000192 -0.000095 0.001590 83 N ZZZ -0.000033 0.009002 0.000272 0.000237 0.001095 84 N XXY 0.000002 -0.002780 0.000046 -0.000047 0.000516 85 N XXZ -0.000061 0.006592 0.000132 0.000132 0.000436 86 N YYX -0.000103 0.002859 0.000033 0.000055 -0.000029 87 N YYZ -0.000004 0.003740 0.000045 0.000098 0.000096 88 N ZZX -0.000075 0.002431 -0.000001 0.000035 -0.000129 89 N ZZY 0.000032 -0.001056 0.000035 -0.000037 0.000616 90 N XYZ -0.000005 -0.000238 -0.000052 0.000003 -0.000334 91 N 4 S 0.000039 0.035936 -0.000062 -0.000215 -0.000375 92 N 4 S 0.000018 0.072155 -0.000064 -0.000364 -0.000820 93 N 4 S 0.001293 -0.379288 -0.001196 -0.000065 0.006260 94 N 4 S -0.003259 0.619051 0.003307 0.001609 -0.010978 95 N 4 S 0.003269 -0.844366 -0.003703 0.002098 0.006241 96 N 4 X 0.000152 -0.037592 -0.000223 0.000494 -0.001496 97 N 4 Y -0.000001 -0.036847 0.003924 0.000338 0.025979 98 N 4 Z -0.000067 0.092840 0.002513 -0.000519 0.012440 99 N 4 X -0.001066 0.022575 0.000270 -0.000353 -0.001411 100 N 4 Y 0.000149 -0.006142 0.002098 -0.000252 0.012485 101 N 4 Z -0.000433 0.005627 0.001549 0.000913 0.007850 102 N 4 X -0.001967 -0.222662 0.004808 0.002383 0.010377 103 N 4 Y 0.000553 -0.154813 0.006966 0.002547 0.053797 104 N 4 Z -0.001841 0.386727 0.011301 -0.006584 0.045728 105 N 4 XX 0.000556 -0.177632 -0.000568 -0.000129 0.002915 106 N 4 YY 0.000631 -0.175220 -0.000427 -0.000063 0.004019 107 N 4 ZZ 0.000639 -0.169353 -0.000745 -0.000156 0.002033 108 N 4 XY -0.000015 0.000839 0.000574 -0.000006 0.003620 109 N 4 XZ 0.000015 0.005942 0.000109 -0.000012 0.000772 110 N 4 YZ -0.000041 -0.004105 -0.000266 0.000039 -0.001893 111 N XXX 0.000190 -0.007916 -0.000087 0.000093 -0.000113 112 N YYY -0.000014 -0.003723 0.000192 0.000095 0.001590 113 N ZZZ -0.000033 0.009002 0.000272 -0.000237 0.001095 114 N XXY 0.000002 -0.002780 0.000046 0.000047 0.000516 115 N XXZ -0.000061 0.006592 0.000132 -0.000132 0.000436 116 N YYX 0.000103 -0.002859 -0.000033 0.000055 0.000029 117 N YYZ -0.000004 0.003740 0.000045 -0.000098 0.000096 118 N ZZX 0.000075 -0.002431 0.000001 0.000035 0.000129 119 N ZZY 0.000032 -0.001056 0.000035 0.000037 0.000616 120 N XYZ 0.000005 0.000238 0.000052 0.000003 0.000334 121 H 5 S -0.000034 0.026774 0.000278 0.000137 0.001411 122 H 5 S 0.000765 0.053417 -0.000327 -0.000986 0.001207 123 H 5 S 0.000622 0.333073 -0.009497 0.005693 -0.037099 124 H 5 X 0.000075 -0.007000 0.000079 -0.000123 0.000605 125 H 5 Y -0.000015 -0.000712 0.000331 -0.000003 0.002055 126 H 5 Z -0.000045 0.009305 0.000026 0.000070 0.000120 127 H 6 S -0.000034 0.026774 0.000278 -0.000137 0.001411 128 H 6 S 0.000765 0.053417 -0.000327 0.000986 0.001207 129 H 6 S 0.000622 0.333073 -0.009497 -0.005693 -0.037099 130 H 6 X -0.000075 0.007000 -0.000079 -0.000123 -0.000605 131 H 6 Y -0.000015 -0.000712 0.000331 0.000003 0.002055 132 H 6 Z -0.000045 0.009305 0.000026 -0.000070 0.000120 133 H 7 S 0.000110 0.020312 0.000212 0.000193 0.001940 134 H 7 S -0.001138 0.043838 0.003166 0.000528 0.013301 135 H 7 S 0.000692 1.084522 0.004751 0.012343 0.009192 136 H 7 X -0.000066 0.005610 0.000064 -0.000020 0.000071 137 H 7 Y 0.000051 0.011008 0.000300 0.000055 0.001991 138 H 7 Z -0.000106 -0.021999 0.000253 -0.000142 0.001441 139 H 8 S 0.000110 0.020312 0.000212 -0.000193 0.001940 140 H 8 S -0.001138 0.043838 0.003166 -0.000528 0.013301 141 H 8 S 0.000692 1.084522 0.004751 -0.012343 0.009192 142 H 8 X 0.000066 -0.005610 -0.000064 -0.000020 -0.000071 143 H 8 Y 0.000051 0.011008 0.000300 -0.000055 0.001991 144 H 8 Z -0.000106 -0.021999 0.000253 0.000142 0.001441 145 NI 9 S -0.003940 0.000013 0.000047 0.000000 0.000090 146 NI 9 S -0.009439 0.000021 0.000093 0.000000 0.000169 147 NI 9 S -0.007162 0.000076 0.000200 0.000000 0.000438 148 NI 9 S -0.003847 0.000052 0.000131 0.000000 0.000292 149 NI 9 S 0.114492 0.000070 -0.000418 0.000000 -0.000375 150 NI 9 S 0.083828 -0.000270 -0.001003 0.000000 -0.001928 151 NI 9 S -0.349790 -0.000442 0.000913 0.000000 0.000259 152 NI 9 S 2.201879 0.021117 0.013902 0.000000 0.045482 153 NI 9 S -12.270781 -0.101221 -0.057377 0.000000 -0.205123 154 NI 9 S 13.403113 0.110640 0.052461 0.000000 0.199950 155 NI 9 X 0.000000 0.000000 0.000000 0.025097 0.000000 156 NI 9 Y 0.000016 0.000031 0.020857 0.000000 -0.014104 157 NI 9 Z 0.000205 -0.000110 0.014051 0.000000 0.020608 158 NI 9 X 0.000000 0.000000 0.000000 0.035214 0.000000 159 NI 9 Y 0.000019 0.000047 0.029252 0.000000 -0.019761 160 NI 9 Z 0.000302 -0.000165 0.019709 0.000000 0.028877 161 NI 9 X 0.000000 0.000000 0.000000 0.003742 0.000000 162 NI 9 Y 0.000011 -0.000004 0.003170 0.000000 -0.002254 163 NI 9 Z -0.000007 0.000013 0.002101 0.000000 0.003242 164 NI 9 X 0.000000 0.000000 0.000000 -0.054927 0.000000 165 NI 9 Y -0.000056 -0.000046 -0.045834 0.000000 0.031369 166 NI 9 Z -0.000339 0.000161 -0.030748 0.000000 -0.045642 167 NI 9 X 0.000000 0.000000 0.000000 -0.155389 0.000000 168 NI 9 Y -0.000020 -0.000261 -0.129083 0.000000 0.087254 169 NI 9 Z -0.001556 0.000899 -0.086781 0.000000 -0.127248 170 NI 9 X 0.000000 0.000000 0.000000 0.066623 0.000000 171 NI 9 Y -0.000235 0.000257 0.055628 0.000000 -0.039149 172 NI 9 Z 0.001390 -0.000841 0.036054 0.000000 0.055219 173 NI 9 X 0.000000 0.000000 0.000000 -0.176381 0.000000 174 NI 9 Y 0.000439 -0.000599 -0.144490 0.000000 0.096887 175 NI 9 Z -0.003937 0.002023 -0.096160 0.000000 -0.139962 176 NI 9 X 0.000000 0.000000 0.000000 1.114026 0.000000 177 NI 9 Y 0.000198 0.001818 0.921551 0.000000 -0.617608 178 NI 9 Z 0.012302 -0.006350 0.621798 0.000000 0.903825 179 NI 9 XX 0.463866 0.001183 0.002023 0.000000 0.005806 180 NI 9 YY 0.115888 0.001310 0.002074 0.000000 0.005548 181 NI 9 ZZ 0.238595 0.001108 -0.000387 0.000000 0.001895 182 NI 9 XY 0.000000 0.000000 0.000000 -0.000077 0.000000 183 NI 9 XZ 0.000000 0.000000 0.000000 -0.002176 0.000000 184 NI 9 YZ 0.360973 -0.000089 -0.001922 0.000000 0.001459 185 NI 9 XX 1.330127 0.008957 0.006261 0.000000 0.021423 186 NI 9 YY 1.147395 0.009017 0.006372 0.000000 0.021154 187 NI 9 ZZ 1.212508 0.008858 0.004301 0.000000 0.018291 188 NI 9 XY 0.000000 0.000000 0.000000 0.000030 0.000000 189 NI 9 XZ 0.000000 0.000000 0.000000 -0.001735 0.000000 190 NI 9 YZ 0.191294 -0.000027 -0.001432 0.000000 0.001220 191 NI 9 XX -2.959438 -0.028171 -0.015639 0.000000 -0.053903 192 NI 9 YY -3.089075 -0.028089 -0.015981 0.000000 -0.053618 193 NI 9 ZZ -3.044475 -0.027895 -0.012434 0.000000 -0.048750 194 NI 9 XY 0.000000 0.000000 0.000000 -0.000353 0.000000 195 NI 9 XZ 0.000000 0.000000 0.000000 0.002722 0.000000 196 NI 9 YZ 0.136817 -0.000157 0.001821 0.000000 -0.002175 36 37 38 39 40 0.0558 0.0563 0.0670 0.0973 0.1791 A' A'' A' A'' A' 1 O 1 S 0.001504 0.000000 0.003552 0.000000 -0.017827 2 O 1 S 0.003648 0.000000 0.011243 0.000000 -0.045663 3 O 1 S -0.028968 0.000000 -0.148867 0.000000 0.392558 4 O 1 S 0.054241 0.000000 0.300159 0.000000 -0.746025 5 O 1 S -0.044948 0.000000 -0.205217 0.000000 0.726243 6 O 1 X 0.000000 0.088199 0.000000 -0.001899 0.000000 7 O 1 Y -0.267733 0.000000 0.011466 0.000000 0.042983 8 O 1 Z -0.064524 0.000000 -0.051858 0.000000 0.071182 9 O 1 X 0.000000 0.104985 0.000000 0.009835 0.000000 10 O 1 Y -0.189116 0.000000 0.008493 0.000000 0.003496 11 O 1 Z -0.048435 0.000000 -0.033761 0.000000 -0.009331 12 O 1 X 0.000000 -0.035972 0.000000 -0.023554 0.000000 13 O 1 Y -0.399286 0.000000 0.015587 0.000000 0.165445 14 O 1 Z -0.081772 0.000000 -0.041530 0.000000 0.098630 15 O 1 XX -0.013438 0.000000 -0.070609 0.000000 0.178166 16 O 1 YY -0.008052 0.000000 -0.071724 0.000000 0.184337 17 O 1 ZZ -0.019129 0.000000 -0.074147 0.000000 0.180239 18 O 1 XY 0.000000 -0.000070 0.000000 -0.000706 0.000000 19 O 1 XZ 0.000000 0.000281 0.000000 0.005846 0.000000 20 O 1 YZ -0.009536 0.000000 0.001208 0.000000 -0.000759 21 O XXX 0.000000 -0.007334 0.000000 -0.001771 0.000000 22 O YYY -0.003748 0.000000 -0.000558 0.000000 0.004971 23 O ZZZ 0.002075 0.000000 0.001203 0.000000 0.012844 24 O XXY -0.001823 0.000000 -0.000086 0.000000 0.002383 25 O XXZ -0.000361 0.000000 0.000395 0.000000 0.003044 26 O YYX 0.000000 -0.003042 0.000000 -0.001162 0.000000 27 O YYZ -0.002596 0.000000 0.000744 0.000000 0.003311 28 O ZZX 0.000000 -0.003347 0.000000 -0.002452 0.000000 29 O ZZY 0.001393 0.000000 -0.000348 0.000000 0.002633 30 O XYZ 0.000000 0.000030 0.000000 0.000354 0.000000 31 C 2 S -0.001992 0.000000 -0.006243 0.000000 -0.036819 32 C 2 S -0.003309 0.000000 -0.009906 0.000000 -0.063012 33 C 2 S 0.039461 0.000000 -0.063773 0.000000 0.195836 34 C 2 S -0.095311 0.000000 0.187111 0.000000 -0.277204 35 C 2 S 0.288275 0.000000 0.242138 0.000000 3.409608 36 C 2 X 0.000000 -0.089664 0.000000 -0.092078 0.000000 37 C 2 Y 0.459234 0.000000 -0.002770 0.000000 0.062586 38 C 2 Z 0.115937 0.000000 -0.049438 0.000000 -0.100551 39 C 2 X 0.000000 -0.101470 0.000000 -0.069817 0.000000 40 C 2 Y 0.612724 0.000000 -0.024723 0.000000 0.417321 41 C 2 Z 0.124819 0.000000 -0.021394 0.000000 -0.471351 42 C 2 X 0.000000 0.873573 0.000000 0.466227 0.000000 43 C 2 Y 0.441847 0.000000 -0.077533 0.000000 -0.481731 44 C 2 Z 0.065930 0.000000 0.197390 0.000000 -1.870245 45 C 2 XX 0.015885 0.000000 -0.067346 0.000000 0.052224 46 C 2 YY 0.031591 0.000000 -0.027524 0.000000 0.088640 47 C 2 ZZ 0.007526 0.000000 -0.004085 0.000000 0.084387 48 C 2 XY 0.000000 0.001097 0.000000 0.007188 0.000000 49 C 2 XZ 0.000000 0.010678 0.000000 -0.017063 0.000000 50 C 2 YZ -0.017559 0.000000 -0.005897 0.000000 0.002140 51 C XXX 0.000000 -0.002079 0.000000 -0.011747 0.000000 52 C YYY -0.035219 0.000000 0.003039 0.000000 -0.053670 53 C ZZZ -0.006716 0.000000 -0.006144 0.000000 0.038590 54 C XXY -0.013066 0.000000 0.001540 0.000000 -0.019569 55 C XXZ -0.001344 0.000000 0.000478 0.000000 0.007725 56 C YYX 0.000000 -0.001085 0.000000 -0.000402 0.000000 57 C YYZ -0.002772 0.000000 -0.000205 0.000000 0.009413 58 C ZZX 0.000000 -0.001112 0.000000 0.007651 0.000000 59 C ZZY -0.016333 0.000000 0.002117 0.000000 -0.022863 60 C XYZ 0.000000 -0.001258 0.000000 -0.002360 0.000000 61 N 3 S 0.001494 0.031134 0.017574 0.007397 0.014300 62 N 3 S 0.005763 0.063810 0.034913 0.011630 0.046986 63 N 3 S -0.103263 -0.361208 -0.163835 0.039273 -0.719684 64 N 3 S 0.222228 0.609801 0.251451 -0.136985 1.540708 65 N 3 S -0.175291 -0.800654 -0.385882 0.017998 -1.419000 66 N 3 X -0.012958 0.117538 0.079773 -0.121747 -0.054394 67 N 3 Y -0.163217 -0.040757 0.045516 -0.040899 0.078031 68 N 3 Z -0.049604 0.041427 -0.149325 0.147137 0.000816 69 N 3 X -0.021992 -0.011845 0.002506 -0.031875 0.112129 70 N 3 Y -0.081109 -0.008926 0.003778 0.007504 0.078991 71 N 3 Z -0.038234 -0.003246 -0.011091 -0.020160 0.030587 72 N 3 X -0.055930 0.493896 0.348917 -0.607390 -1.455393 73 N 3 Y -0.369691 -0.155474 0.222782 -0.265333 0.260361 74 N 3 Z -0.107964 0.236764 -0.743357 0.914519 -0.377607 75 N 3 XX -0.049254 -0.166737 -0.060320 0.017043 -0.326637 76 N 3 YY -0.055993 -0.170446 -0.078071 0.020707 -0.348029 77 N 3 ZZ -0.044305 -0.159956 -0.083148 0.030920 -0.361675 78 N 3 XY 0.021419 0.000088 -0.000147 -0.003415 -0.005651 79 N 3 XZ 0.005373 -0.002474 -0.007986 0.010997 0.015293 80 N 3 YZ 0.012018 -0.004600 0.002944 -0.005719 0.004451 81 N XXX 0.000772 0.014681 0.009597 -0.012524 -0.032350 82 N YYY -0.009590 -0.004481 0.005476 -0.006808 -0.005054 83 N ZZZ -0.002033 0.003430 -0.021487 0.023916 -0.009480 84 N XXY -0.003407 -0.002322 0.002974 -0.003681 -0.000198 85 N XXZ -0.000189 0.004515 -0.007408 0.012393 -0.000389 86 N YYX 0.000964 0.008022 0.004306 -0.004884 -0.016964 87 N YYZ 0.000994 0.002017 -0.008874 0.009869 -0.005956 88 N ZZX 0.001035 0.006814 0.005174 -0.006809 -0.016020 89 N ZZY -0.004898 -0.000193 0.003145 -0.002553 -0.001663 90 N XYZ 0.002123 -0.000163 -0.000729 0.001290 0.001137 91 N 4 S 0.001494 -0.031134 0.017574 -0.007397 0.014300 92 N 4 S 0.005763 -0.063810 0.034913 -0.011630 0.046986 93 N 4 S -0.103263 0.361208 -0.163835 -0.039273 -0.719684 94 N 4 S 0.222228 -0.609801 0.251451 0.136985 1.540708 95 N 4 S -0.175291 0.800654 -0.385882 -0.017998 -1.419000 96 N 4 X 0.012958 0.117538 -0.079773 -0.121747 0.054394 97 N 4 Y -0.163217 0.040757 0.045516 0.040899 0.078031 98 N 4 Z -0.049604 -0.041427 -0.149325 -0.147137 0.000816 99 N 4 X 0.021992 -0.011845 -0.002506 -0.031875 -0.112129 100 N 4 Y -0.081109 0.008926 0.003778 -0.007504 0.078991 101 N 4 Z -0.038234 0.003246 -0.011091 0.020160 0.030587 102 N 4 X 0.055930 0.493896 -0.348917 -0.607390 1.455393 103 N 4 Y -0.369691 0.155474 0.222782 0.265333 0.260361 104 N 4 Z -0.107964 -0.236764 -0.743357 -0.914519 -0.377607 105 N 4 XX -0.049254 0.166737 -0.060320 -0.017043 -0.326637 106 N 4 YY -0.055993 0.170446 -0.078071 -0.020707 -0.348029 107 N 4 ZZ -0.044305 0.159956 -0.083148 -0.030920 -0.361675 108 N 4 XY -0.021419 0.000088 0.000147 -0.003415 0.005651 109 N 4 XZ -0.005373 -0.002474 0.007986 0.010997 -0.015293 110 N 4 YZ 0.012018 0.004600 0.002944 0.005719 0.004451 111 N XXX -0.000772 0.014681 -0.009597 -0.012524 0.032350 112 N YYY -0.009590 0.004481 0.005476 0.006808 -0.005054 113 N ZZZ -0.002033 -0.003430 -0.021487 -0.023916 -0.009480 114 N XXY -0.003407 0.002322 0.002974 0.003681 -0.000198 115 N XXZ -0.000189 -0.004515 -0.007408 -0.012393 -0.000389 116 N YYX -0.000964 0.008022 -0.004306 -0.004884 0.016964 117 N YYZ 0.000994 -0.002017 -0.008874 -0.009869 -0.005956 118 N ZZX -0.001035 0.006814 -0.005174 -0.006809 0.016020 119 N ZZY -0.004898 0.000193 0.003145 0.002553 -0.001663 120 N XYZ -0.002123 -0.000163 0.000729 0.001290 -0.001137 121 H 5 S -0.007827 0.015515 0.029874 -0.012910 0.008784 122 H 5 S -0.024945 -0.024189 0.069655 -0.108275 -0.098966 123 H 5 S 0.041448 1.170219 1.453337 -1.405402 -0.431334 124 H 5 X -0.002968 -0.018266 -0.022837 0.013380 -0.013329 125 H 5 Y -0.012160 -0.001288 0.001844 -0.000408 0.005013 126 H 5 Z -0.001027 0.013971 0.009041 -0.008154 -0.012973 127 H 6 S -0.007827 -0.015515 0.029874 0.012910 0.008784 128 H 6 S -0.024945 0.024189 0.069655 0.108275 -0.098966 129 H 6 S 0.041448 -1.170219 1.453337 1.405402 -0.431334 130 H 6 X 0.002968 -0.018266 0.022837 0.013380 0.013329 131 H 6 Y -0.012160 0.001288 0.001844 0.000408 0.005013 132 H 6 Z -0.001027 -0.013971 0.009041 0.008154 -0.012973 133 H 7 S -0.014154 0.030053 -0.006932 0.021198 -0.026202 134 H 7 S -0.042777 0.015778 -0.058796 0.067648 -0.140533 135 H 7 S 0.098245 1.089533 -1.009118 1.699913 -0.301885 136 H 7 X 0.001176 -0.001581 0.001978 -0.009555 -0.013126 137 H 7 Y -0.011881 0.007667 -0.004832 0.008830 0.003286 138 H 7 Z -0.008190 -0.018851 0.009180 -0.018728 -0.002222 139 H 8 S -0.014154 -0.030053 -0.006932 -0.021198 -0.026202 140 H 8 S -0.042777 -0.015778 -0.058796 -0.067648 -0.140533 141 H 8 S 0.098245 -1.089533 -1.009118 -1.699913 -0.301885 142 H 8 X -0.001176 -0.001581 -0.001978 -0.009555 0.013126 143 H 8 Y -0.011881 -0.007667 -0.004832 -0.008830 0.003286 144 H 8 Z -0.008190 0.018851 0.009180 0.018728 -0.002222 145 NI 9 S 0.000019 0.000000 0.000017 0.000000 -0.000217 146 NI 9 S 0.000034 0.000000 0.000026 0.000000 -0.000260 147 NI 9 S 0.000096 0.000000 0.000121 0.000000 -0.001926 148 NI 9 S 0.000064 0.000000 0.000084 0.000000 -0.001350 149 NI 9 S -0.000037 0.000000 0.000238 0.000000 -0.006235 150 NI 9 S -0.000401 0.000000 -0.000367 0.000000 0.004675 151 NI 9 S -0.000096 0.000000 -0.001095 0.000000 0.024782 152 NI 9 S 0.013544 0.000000 0.034621 0.000000 -0.557899 153 NI 9 S -0.062745 0.000000 -0.167677 0.000000 2.734783 154 NI 9 S 0.064208 0.000000 0.181690 0.000000 -2.926489 155 NI 9 X 0.000000 -0.000158 0.000000 -0.000062 0.000000 156 NI 9 Y -0.001802 0.000000 -0.000194 0.000000 0.000179 157 NI 9 Z 0.003830 0.000000 0.000584 0.000000 -0.000598 158 NI 9 X 0.000000 -0.000221 0.000000 -0.000082 0.000000 159 NI 9 Y -0.002526 0.000000 -0.000269 0.000000 0.000221 160 NI 9 Z 0.005365 0.000000 0.000806 0.000000 -0.000739 161 NI 9 X 0.000000 -0.000025 0.000000 -0.000023 0.000000 162 NI 9 Y -0.000286 0.000000 -0.000042 0.000000 0.000113 163 NI 9 Z 0.000608 0.000000 0.000126 0.000000 -0.000376 164 NI 9 X 0.000000 0.000350 0.000000 0.000174 0.000000 165 NI 9 Y 0.004004 0.000000 0.000462 0.000000 -0.000634 166 NI 9 Z -0.008496 0.000000 -0.001386 0.000000 0.002107 167 NI 9 X 0.000000 0.000963 0.000000 0.000284 0.000000 168 NI 9 Y 0.011195 0.000000 0.001132 0.000000 -0.000492 169 NI 9 Z -0.023592 0.000000 -0.003352 0.000000 0.001605 170 NI 9 X 0.000000 -0.000383 0.000000 0.000092 0.000000 171 NI 9 Y -0.005185 0.000000 -0.000380 0.000000 -0.001074 172 NI 9 Z 0.010070 0.000000 0.000914 0.000000 0.003805 173 NI 9 X 0.000000 0.001022 0.000000 -0.000170 0.000000 174 NI 9 Y 0.012630 0.000000 0.000919 0.000000 0.002685 175 NI 9 Z -0.025685 0.000000 -0.002459 0.000000 -0.009274 176 NI 9 X 0.000000 -0.006891 0.000000 -0.002034 0.000000 177 NI 9 Y -0.079020 0.000000 -0.007969 0.000000 0.002991 178 NI 9 Z 0.167727 0.000000 0.023839 0.000000 -0.009813 179 NI 9 XX 0.001360 0.000000 0.002356 0.000000 -0.044789 180 NI 9 YY 0.001346 0.000000 0.002426 0.000000 -0.045169 181 NI 9 ZZ 0.000618 0.000000 0.002145 0.000000 -0.043541 182 NI 9 XY 0.000000 -0.000005 0.000000 -0.000011 0.000000 183 NI 9 XZ 0.000000 0.000040 0.000000 0.000053 0.000000 184 NI 9 YZ 0.000157 0.000000 -0.000013 0.000000 -0.000028 185 NI 9 XX 0.006161 0.000000 0.015227 0.000000 -0.255395 186 NI 9 YY 0.006137 0.000000 0.015257 0.000000 -0.255511 187 NI 9 ZZ 0.005557 0.000000 0.015024 0.000000 -0.254041 188 NI 9 XY 0.000000 -0.000005 0.000000 -0.000010 0.000000 189 NI 9 XZ 0.000000 0.000035 0.000000 0.000049 0.000000 190 NI 9 YZ 0.000140 0.000000 0.000019 0.000000 -0.000220 191 NI 9 XX -0.016827 0.000000 -0.045794 0.000000 0.727978 192 NI 9 YY -0.016797 0.000000 -0.045735 0.000000 0.727289 193 NI 9 ZZ -0.015808 0.000000 -0.045337 0.000000 0.723883 194 NI 9 XY 0.000000 0.000014 0.000000 0.000026 0.000000 195 NI 9 XZ 0.000000 -0.000061 0.000000 -0.000103 0.000000 196 NI 9 YZ -0.000298 0.000000 -0.000184 0.000000 0.001774 ---------------------------------- properties for the U-B3LYP density ---------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -2780.7281092675 TWO ELECTRON ENERGY = 858.3053071132 NUCLEAR REPULSION ENERGY = 188.7928365166 ------------------ TOTAL ENERGY = -1733.6299656378 ELECTRON-ELECTRON POTENTIAL ENERGY = 858.3053071132 NUCLEUS-ELECTRON POTENTIAL ENERGY = -4511.3662796471 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 188.7928365166 ------------------ TOTAL POTENTIAL ENERGY = -3464.2681360174 TOTAL KINETIC ENERGY = 1730.6381703795 VIRIAL RATIO (V/T) = 2.0017287237 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL ALPHA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 9 1.000000 1.000000 1.000000 1.000000 1.000000 6 7 8 9 10 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.999733 0.000005 -0.000005 -0.000091 0.000000 2 0.000259 -0.000019 0.000170 0.999915 0.000000 3 0.000004 0.499913 0.499837 0.000067 0.000000 4 0.000004 0.499913 0.499837 0.000067 0.000000 5 0.000000 0.000049 0.000034 0.000011 0.000000 6 0.000000 0.000049 0.000034 0.000011 0.000000 7 0.000000 0.000046 0.000048 0.000009 0.000000 8 0.000000 0.000046 0.000048 0.000009 0.000000 9 0.000000 0.000000 0.000000 0.000000 1.000000 11 12 13 14 15 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.493239 0.206460 2 0.000000 0.000000 0.000000 0.313565 0.179669 3 0.000000 0.000000 0.000000 0.087471 0.257455 4 0.000000 0.000000 0.000000 0.087471 0.257455 5 0.000000 0.000000 0.000000 0.005682 0.018862 6 0.000000 0.000000 0.000000 0.005682 0.018862 7 0.000000 0.000000 0.000000 0.003445 0.030618 8 0.000000 0.000000 0.000000 0.003445 0.030618 9 1.000000 1.000000 1.000000 0.000000 0.000000 16 17 18 19 20 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.003590 0.046873 0.046553 0.061552 0.010577 2 0.112133 0.236845 0.197473 0.019911 0.099478 3 0.359521 0.263664 0.264911 0.287933 0.289701 4 0.359521 0.263664 0.264911 0.287933 0.289701 5 0.045817 0.061344 0.004238 0.071250 0.136228 6 0.045817 0.061344 0.004238 0.071250 0.136228 7 0.036800 0.033133 0.108838 0.100085 0.019043 8 0.036800 0.033133 0.108838 0.100085 0.019043 9 0.000000 0.000000 0.000000 0.000000 0.000000 21 22 23 24 25 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.240651 0.695970 0.081262 0.525748 0.742329 2 0.394204 0.196719 0.015450 0.023958 0.055065 3 0.180775 0.033018 0.443129 0.222415 0.087235 4 0.180775 0.033018 0.443129 0.222415 0.087235 5 0.000706 0.003679 0.003297 0.001008 0.002669 6 0.000706 0.003679 0.003297 0.001008 0.002669 7 0.001091 0.016955 0.005218 0.001724 0.011399 8 0.001091 0.016955 0.005218 0.001724 0.011399 9 0.000000 0.000006 0.000000 0.000000 0.000000 26 27 28 29 30 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.000000 0.000015 2 0.000000 0.000000 0.000000 0.000000 0.000011 3 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.999999 1.000000 1.000000 1.000000 0.999974 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL BETA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 9 1.000000 1.000000 1.000000 1.000000 1.000000 6 7 8 9 10 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.999733 0.000005 -0.000005 -0.000091 0.000000 2 0.000259 -0.000019 0.000170 0.999915 0.000000 3 0.000004 0.499913 0.499837 0.000067 0.000000 4 0.000004 0.499913 0.499837 0.000067 0.000000 5 0.000000 0.000049 0.000034 0.000011 0.000000 6 0.000000 0.000049 0.000034 0.000011 0.000000 7 0.000000 0.000046 0.000048 0.000009 0.000000 8 0.000000 0.000046 0.000048 0.000009 0.000000 9 0.000000 0.000000 0.000000 0.000000 1.000000 11 12 13 14 15 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.493239 0.206460 2 0.000000 0.000000 0.000000 0.313565 0.179669 3 0.000000 0.000000 0.000000 0.087471 0.257455 4 0.000000 0.000000 0.000000 0.087471 0.257455 5 0.000000 0.000000 0.000000 0.005682 0.018862 6 0.000000 0.000000 0.000000 0.005682 0.018862 7 0.000000 0.000000 0.000000 0.003445 0.030618 8 0.000000 0.000000 0.000000 0.003445 0.030618 9 1.000000 1.000000 1.000000 0.000000 0.000000 16 17 18 19 20 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.003590 0.046873 0.046553 0.061552 0.010577 2 0.112133 0.236845 0.197473 0.019911 0.099478 3 0.359521 0.263664 0.264911 0.287933 0.289701 4 0.359521 0.263664 0.264911 0.287933 0.289701 5 0.045817 0.061344 0.004238 0.071250 0.136228 6 0.045817 0.061344 0.004238 0.071250 0.136228 7 0.036800 0.033133 0.108838 0.100085 0.019043 8 0.036800 0.033133 0.108838 0.100085 0.019043 9 0.000000 0.000000 0.000000 0.000000 0.000000 21 22 23 24 25 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.240651 0.695970 0.081262 0.525748 0.742329 2 0.394204 0.196719 0.015450 0.023958 0.055065 3 0.180775 0.033018 0.443129 0.222415 0.087235 4 0.180775 0.033018 0.443129 0.222415 0.087235 5 0.000706 0.003679 0.003297 0.001008 0.002669 6 0.000706 0.003679 0.003297 0.001008 0.002669 7 0.001091 0.016955 0.005218 0.001724 0.011399 8 0.001091 0.016955 0.005218 0.001724 0.011399 9 0.000000 0.000006 0.000000 0.000000 0.000000 26 27 28 29 30 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.000000 0.000000 0.000000 0.000000 0.000015 2 0.000000 0.000000 0.000000 0.000000 0.000011 3 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.999999 1.000000 1.000000 1.000000 0.999974 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 O 0.000000 0.000000 2 C 0.000000 0.000000 3 N 0.000000 0.000000 4 N 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 NI 0.000000 0.000000 ********* ALL ELECTRONS ******** ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.06490 1.04133 2 O 1 S 0.85886 0.81637 3 O 1 S 0.07829 0.31669 4 O 1 S 1.28226 0.38531 5 O 1 S 0.65192 0.39532 6 O 1 X 0.80490 0.58959 7 O 1 Y 0.66303 0.48045 8 O 1 Z 0.65719 0.45679 9 O 1 X 0.63400 0.44830 10 O 1 Y 0.54089 0.38243 11 O 1 Z 0.42472 0.36341 12 O 1 X 0.32917 0.30157 13 O 1 Y 0.27231 0.27758 14 O 1 Z 0.17778 0.22837 15 O 1 XX -0.05647 0.19134 16 O 1 YY -0.05338 0.19397 17 O 1 ZZ -0.03654 0.18814 18 O 1 XY 0.00026 0.00023 19 O 1 XZ 0.00298 0.00192 20 O 1 YZ 0.00447 0.00480 21 O XXX -0.00433 0.21074 22 O YYY -0.00194 0.17465 23 O ZZZ 0.01310 0.20434 24 O XXY -0.00176 0.08027 25 O XXZ -0.00195 0.07175 26 O YYX -0.00038 0.10005 27 O YYZ -0.00022 0.07766 28 O ZZX 0.00196 0.10164 29 O ZZY 0.00282 0.09572 30 O XYZ 0.00008 0.00017 31 C 2 S 1.11342 1.06261 32 C 2 S 0.81076 0.78756 33 C 2 S 0.13153 0.25284 34 C 2 S 0.78759 0.24302 35 C 2 S 0.09781 0.17048 36 C 2 X 0.53577 0.33086 37 C 2 Y 0.42105 0.27191 38 C 2 Z 0.58177 0.36814 39 C 2 X 0.29253 0.23464 40 C 2 Y 0.32961 0.23261 41 C 2 Z 0.23767 0.22388 42 C 2 X 0.03287 0.12638 43 C 2 Y 0.06580 0.12652 44 C 2 Z 0.04163 0.14814 45 C 2 XX 0.03163 0.14640 46 C 2 YY -0.01272 0.09689 47 C 2 ZZ 0.05212 0.17511 48 C 2 XY 0.02275 0.03188 49 C 2 XZ 0.06653 0.09653 50 C 2 YZ 0.03181 0.04403 51 C XXX 0.00103 0.15839 52 C YYY -0.01009 0.09710 53 C ZZZ 0.00690 0.18290 54 C XXY 0.00554 0.06643 55 C XXZ 0.00028 0.08662 56 C YYX -0.00598 0.05286 57 C YYZ -0.00596 0.05513 58 C ZZX 0.01050 0.10980 59 C ZZY 0.01232 0.09110 60 C XYZ 0.00318 0.00900 61 N 3 S 1.07748 1.04223 62 N 3 S 0.84459 0.80464 63 N 3 S 0.11431 0.27856 64 N 3 S 0.96332 0.30914 65 N 3 S 0.47922 0.26895 66 N 3 X 0.57264 0.39485 67 N 3 Y 0.71182 0.52225 68 N 3 Z 0.58998 0.41459 69 N 3 X 0.42731 0.31851 70 N 3 Y 0.60689 0.42804 71 N 3 Z 0.43992 0.34173 72 N 3 X 0.15568 0.18433 73 N 3 Y 0.39542 0.33423 74 N 3 Z 0.17441 0.21169 75 N 3 XX 0.00199 0.16479 76 N 3 YY -0.02495 0.13965 77 N 3 ZZ -0.00219 0.16664 78 N 3 XY 0.00135 0.00137 79 N 3 XZ 0.00615 0.01117 80 N 3 YZ 0.00290 0.00475 81 N XXX 0.00763 0.18277 82 N YYY -0.01084 0.19578 83 N ZZZ 0.00783 0.18617 84 N XXY 0.00532 0.09882 85 N XXZ 0.00527 0.09654 86 N YYX -0.00387 0.06408 87 N YYZ -0.00360 0.07649 88 N ZZX 0.00331 0.09237 89 N ZZY 0.00454 0.10638 90 N XYZ 0.00026 0.00068 91 N 4 S 1.07748 1.04223 92 N 4 S 0.84459 0.80464 93 N 4 S 0.11431 0.27856 94 N 4 S 0.96332 0.30914 95 N 4 S 0.47922 0.26895 96 N 4 X 0.57264 0.39485 97 N 4 Y 0.71182 0.52225 98 N 4 Z 0.58998 0.41459 99 N 4 X 0.42731 0.31851 100 N 4 Y 0.60689 0.42804 101 N 4 Z 0.43992 0.34173 102 N 4 X 0.15568 0.18433 103 N 4 Y 0.39542 0.33423 104 N 4 Z 0.17441 0.21169 105 N 4 XX 0.00199 0.16479 106 N 4 YY -0.02495 0.13965 107 N 4 ZZ -0.00219 0.16664 108 N 4 XY 0.00135 0.00137 109 N 4 XZ 0.00615 0.01117 110 N 4 YZ 0.00290 0.00475 111 N XXX 0.00763 0.18277 112 N YYY -0.01084 0.19578 113 N ZZZ 0.00783 0.18617 114 N XXY 0.00532 0.09882 115 N XXZ 0.00527 0.09654 116 N YYX -0.00387 0.06408 117 N YYZ -0.00360 0.07649 118 N ZZX 0.00331 0.09237 119 N ZZY 0.00454 0.10638 120 N XYZ 0.00026 0.00068 121 H 5 S 0.27587 0.23080 122 H 5 S 0.35691 0.30466 123 H 5 S 0.05188 0.12043 124 H 5 X 0.01012 0.01948 125 H 5 Y 0.00816 0.01681 126 H 5 Z 0.00681 0.01359 127 H 6 S 0.27587 0.23080 128 H 6 S 0.35691 0.30466 129 H 6 S 0.05188 0.12043 130 H 6 X 0.01012 0.01948 131 H 6 Y 0.00816 0.01681 132 H 6 Z 0.00681 0.01359 133 H 7 S 0.27832 0.23570 134 H 7 S 0.37822 0.31391 135 H 7 S 0.05452 0.12089 136 H 7 X 0.00389 0.00648 137 H 7 Y 0.01010 0.02192 138 H 7 Z 0.01185 0.02284 139 H 8 S 0.27832 0.23570 140 H 8 S 0.37822 0.31391 141 H 8 S 0.05452 0.12089 142 H 8 X 0.00389 0.00648 143 H 8 Y 0.01010 0.02192 144 H 8 Z 0.01185 0.02284 145 NI 9 S 0.30852 0.34764 146 NI 9 S 0.66437 0.70223 147 NI 9 S 0.76097 0.66684 148 NI 9 S 0.21840 0.39245 149 NI 9 S 0.97810 0.87676 150 NI 9 S 1.01385 0.94183 151 NI 9 S 1.02703 0.48295 152 NI 9 S 1.05355 0.44018 153 NI 9 S -4.58779 0.17276 154 NI 9 S 9.40537 0.26547 155 NI 9 X 0.68227 0.68830 156 NI 9 Y 0.68220 0.68827 157 NI 9 Z 0.68222 0.68828 158 NI 9 X 0.86355 0.84668 159 NI 9 Y 0.86346 0.84684 160 NI 9 Z 0.86349 0.84679 161 NI 9 X 0.46093 0.48938 162 NI 9 Y 0.46100 0.48965 163 NI 9 Z 0.46098 0.48956 164 NI 9 X 0.58301 0.58351 165 NI 9 Y 0.58562 0.58550 166 NI 9 Z 0.58477 0.58488 167 NI 9 X 1.02575 0.89382 168 NI 9 Y 1.02800 0.89461 169 NI 9 Z 1.02741 0.89443 170 NI 9 X 0.37290 0.42658 171 NI 9 Y 0.36784 0.42393 172 NI 9 Z 0.36943 0.42475 173 NI 9 X 0.01092 0.06641 174 NI 9 Y 0.01112 0.06586 175 NI 9 Z 0.01095 0.06600 176 NI 9 X 0.00067 0.00533 177 NI 9 Y 0.00076 0.00534 178 NI 9 Z 0.00088 0.00545 179 NI 9 XX 0.67547 1.02628 180 NI 9 YY 0.83952 0.99045 181 NI 9 ZZ 0.83262 1.05204 182 NI 9 XY 1.20166 1.15036 183 NI 9 XZ 1.19616 1.14506 184 NI 9 YZ 0.86064 0.82391 185 NI 9 XX 0.36369 0.37408 186 NI 9 YY 1.05885 0.50851 187 NI 9 ZZ 0.83439 0.48506 188 NI 9 XY 0.57597 0.63161 189 NI 9 XZ 0.57787 0.63353 190 NI 9 YZ 0.41605 0.45601 191 NI 9 XX -1.23618 0.17554 192 NI 9 YY -1.95618 0.35995 193 NI 9 ZZ -1.69370 0.29979 194 NI 9 XY 0.22237 0.21803 195 NI 9 XZ 0.22596 0.22140 196 NI 9 YZ 0.16225 0.15902 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 7.7873221 2 0.7274881 4.3689905 3 -0.1127928 0.3305790 6.7543341 4 -0.1127928 0.3305790 -0.1234872 6.7543341 5 0.0047081 -0.0179465 0.3565730 0.0065253 0.3831898 6 0.0047081 -0.0179465 0.0065253 0.3565730 -0.0002919 7 0.0051297 -0.0160699 0.3372242 0.0051427 -0.0229579 8 0.0051297 -0.0160699 0.0051427 0.3372242 -0.0000486 9 0.0000242 0.0000093 0.0000000 0.0000000 0.0000000 6 7 8 9 6 0.3831898 7 -0.0000486 0.4298030 8 -0.0229579 -0.0013201 0.4298030 9 0.0000000 0.0000000 0.0000000 27.9999246 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.308924 -0.308924 8.180900 -0.180900 2 C 5.689613 0.310387 6.079773 -0.079773 3 N 7.554098 -0.554098 7.442205 -0.442205 4 N 7.554098 -0.554098 7.442205 -0.442205 5 H 0.709751 0.290249 0.705768 0.294232 6 H 0.709751 0.290249 0.705768 0.294232 7 H 0.736903 0.263097 0.721730 0.278270 8 H 0.736903 0.263097 0.721730 0.278270 9 NI 27.999958 0.000042 27.999921 0.000079 ------------------------------- 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 1.218 2.049 2 3 1.377 1.109 2 4 1.377 1.109 3 5 1.004 0.895 3 7 1.004 0.901 4 6 1.004 0.895 4 8 1.004 0.901 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 2.183 2.183 0.000 2 C 4.291 4.291 0.000 3 N 2.958 2.958 0.000 4 N 2.958 2.958 0.000 5 H 0.926 0.926 0.000 6 H 0.926 0.926 0.000 7 H 0.930 0.930 0.000 8 H 0.930 0.930 0.000 9 NI 0.000 0.000 0.000 ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- 1 O 8.0 0.0000000 2 C 6.0 0.0000000 3 N 7.0 0.0000000 4 N 7.0 0.0000000 5 H 1.0 0.0000000 6 H 1.0 0.0000000 7 H 1.0 0.0000000 8 H 1.0 0.0000000 9 NI 28.0 -0.0000001 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 1.253676 5.568400 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 2.054202 -4.085749 4.573084 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.17 , TOTAL = 13126.4 SECONDS ( 218.8 MIN) WALL CLOCK TIME: STEP = 0.14 , TOTAL = 13243.5 SECONDS ( 220.7 MIN) CPU UTILIZATION: STEP = 118.98%, TOTAL = 99.12% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.00 , TOTAL = 13126.4 SECONDS ( 218.8 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 13243.5 SECONDS ( 220.7 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.12% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -1733.6299656378 5.293113783E-22 1.213745298E-04 1.178959331E-04 2.475738169E-21-1.226417188E-04 -1.489031527E-04 5.002559757E-05-4.148097604E-05 3.422702589E-05-5.002559757E-05 -4.148097604E-05 3.422702589E-05-4.323358542E-05-2.845122145E-06 2.236157965E-05 4.323358542E-05-2.845122145E-06 2.236157965E-05 1.028672031E-05 4.605538046E-05 -1.956230879E-05-1.028672031E-05 4.605538046E-05-1.956230879E-05 8.059014675E-22 -2.191375518E-06-4.304537388E-05 0.000000000E+00 2.054201962E+00-4.085749374E+00 ......END OF GEOMETRY SEARCH...... CPU TIME: STEP = 0.00 , TOTAL = 13126.4 SECONDS ( 218.8 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 13243.5 SECONDS ( 220.7 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.12% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 179.90000 COORD 2= 0.00000 HAS ENERGY VALUE -1733.6299656378 O 0.00000 1.24511 0.73878 C 0.00000 1.55669 -0.43846 N -1.16169 1.71925 -1.15988 N 1.16169 1.71925 -1.15988 H -2.01570 1.70647 -0.63154 H 2.01570 1.70647 -0.63154 H -1.18260 2.13019 -2.07593 H 1.18260 2.13019 -2.07593 NI 0.00000 -0.27991 6.54174 ---------------------------------- OVERALL RESULTS OF THE RELAXED POTENTIAL SURFACE SCAN ------------------------------------ ICOORD1, | COORD1 | ENERGY ---------------+-------------------- 1 ( 90.00000)| -1733.6303669822 2 ( 98.99000)| -1733.6303138997 3 ( 107.98000)| -1733.6302702409 4 ( 116.97000)| -1733.6302266602 5 ( 125.96000)| -1733.6301832063 6 ( 134.95000)| -1733.6301493227 7 ( 143.94000)| -1733.6301081939 8 ( 152.93000)| -1733.6300697345 9 ( 161.92000)| -1733.6300383546 10 ( 170.91000)| -1733.6299954611 11 ( 179.90000)| -1733.6299656378 ENERGY DELTA MAP(S) (W.R. TO THE LOWEST FOUND) ------------------------------------ ICOORD1, | ENERGY COORD1 | DELTA ---------------+-------------------- 1 ( 90.00000)| 0.0000000000 2 ( 98.99000)| 0.0000530826 3 ( 107.98000)| 0.0000967413 4 ( 116.97000)| 0.0001403220 5 ( 125.96000)| 0.0001837759 6 ( 134.95000)| 0.0002176595 7 ( 143.94000)| 0.0002587883 8 ( 152.93000)| 0.0002972477 9 ( 161.92000)| 0.0003286277 10 ( 170.91000)| 0.0003715211 11 ( 179.90000)| 0.0004013444 ... DONE WITH RELAXED POTENTIAL SURFACE SCAN ... CPU TIME: STEP = 0.00 , TOTAL = 13126.4 SECONDS ( 218.8 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 13243.5 SECONDS ( 220.7 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.12% I/O STATISTICS: DATA READ TOTAL = 695229.904 MB, DATA WRITTEN TOTAL = 11924.812 MB 2705066 WORDS OF DYNAMIC MEMORY USED WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS! PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES! EXECUTION OF PC GAMESS TERMINATED NORMALLY 8:38:24 LT 18-OCT-2009