аЯрЁБс>ўџ ўџџџqћqћqћqћqќrќrќrќ{џџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџ§џџџўџџџ Œ‹ !"#$%&'()*+,-./0123456789:;<=>?@ABCDEFGHIJKLMNOPQRSTUVWXYZ[\]^_`abcdefghijklmnopr§џџџstuvwxyz{|}~€Root EntryџџџџџџџџHpƒžб $JШP^˜: ПХ€Moleculesџџџџџџџџќ ПХP^˜: ПХDocumentџџџџSheet џџџџџџџџА‚ ПХР1LПХўџџџўџџџўџџџ ўџџџ !"#$%&ўџџџ()*+,-./0123456789:;<=ўџџџўџџџ@ABCDEўџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџ@Н НLabelџџџџџџџџРНM001M001PНˆЇя?*\&УПдuAЃњѕъ?щˆеЩ р? оБ6єюПП‹е1ВПїMа3аПР™Й”7ЪПWjуЦЂ:сПKC[ A(ъ?MOAЧ>РѓПьЇ‘0ъGј?БR^GЄП№?# Verbose Mode: 1 # new Keys: 'OPT HF 6-31G* ' # old Keys: '' # new Prop: 'PRINTMO POP MULPOP ' # old Prop: '' # Graphic : 1 # hessian : '' (0) # wavefn : '' (0) # IRS : 0 # prTitlesџџџџўџџџLabelsџџџџџџџџџџџџўџџџCalculatorџџџџџџџџўџџџSheetDataџџџџџџџџџџџџM0001 џџџџџџџџ Hpƒžб $JША‚ ПХP^˜: ПХMoleculeџџџџџџџџџџџџžRules  џџџџўџџџCommands џџџџoduct#: 5 # Avail RAM: 80.00 Mb # Descriptor: OPT HF | PROP # Unix : run. ? mech qchem semiP prop #BEGIN PCtalk RunInitializeJob OPT HF 6-31G* EndStep RunMechanics MMFF94 EXTEND NO_PROPARC NO_NEG_HESS FREQ SECOND PRINTLEV=0 EndStep MarkArchiveIncomplete CopyArchiveToPreviousArchive RunQChem OPT HF 6-31G* EndStep RunSemiempirical AM1 ONLYPROPIN EndStep RunProperty OPT HF 6-31G* EndStep UpdateGraphics # Molecule Mode: 'Pending' [3] Input џџџџџџџџџџџџЊGeometryџџџџџџџџџџџџ'Calculations џџџџ>2Graphics џџџџ0 ПХ0 ПХ OPT HF 6-31G* M001 0 1 1 -0.072582075 -0.004773589 -0.084553480 6 -0.046756583 -0.000518424 1.009633209 1 0.997359797 0.071412241 1.331408715 1 -0.561374424 0.899278027 1.361543944 6 -0.709518673 -1.245762637 1.579745479 1 -1.757665950 -1.271110632 1.262273326 6 0.012065533 -2.514821888 1.122993343 1 1.022078094 -2.539067541 1.549774378 1 0.121797961 -2.498679218 0.031467188 6 -0.739736208 -3.784450335 1.526699571 1 -1.754564156 -3.763293289 1.112695720 1 -0.835034301 -3.842852712 2.616025650 6 -0.026688781 -5.032713902 1.029590205 1 0.982057950 -5.101317897 1.449202264 1 0.054074146 -5.030321536 -0.062106233 1 -0.580100136 -5.928954633 1.326975437 12 -0.653560558 -1.109890137 3.775728117 35 1.664552897 -1.054136345 4.523855677 ENDCART ATOMLABELS "H1" "C1" "H2" "H4" "C2" "H5" "C3" "H3" "H7" "C4" "H9" "H10" "C5" "H8" "H11" "H12" "Mg1" "Br1" ENDATOMLABELS HESSIAN 13 1 13 13 1 13 1 13 13 1 13 13 1 13 13 13 -4 14 1 2 1 2 3 1 2 4 1 5 6 1 2 5 1 7 8 1 7 9 1 5 7 1 10 11 1 10 12 1 7 10 1 13 14 1 13 15 1 13 16 1 10 13 1 5 17 1 17 18 1 ENDHESS BEGINPROPIN PRINTMO POP MULPOP ENDPROPIN НТ PhН1H1&ь'Н”ВП\ЁІxsПиЕLЅЕПН1C1 ЄЗћ–z№ЇП№РПлќ@ПNfк&u'№?Н1H20Н_ъя?€]4—HВ?ЁН|9sMѕ?Н1H4^–Ч~ЧісП\фdЖтЦь?оЮ|MтШѕ?Н1C2 j†3`ДцП”2†ЭЄюѓПlўќ1ЃFљ?Н1H5ВюЕTfќПэxVєПEУƒE2є?Н1C3 ``ьjаЕˆ?€‚№ZРОоЧїё?Н1H3Ћ'LnZ№?[Њ™ЄPРS†Ч7рЫј?Н1H7:9ЄБ&.П?eJЇ‡K§Р€†Ўœw ?Н1C4 >%ЁDыЋчПб[ТхFР„шo‡\mј?Н1H9Аy`нБќПEƒ9РH§џšЭё?Н2H10€єЂк™ИъПЩ)ОР­|"лžэ@Н1C5 ЈЗ›СMT›ПмжЩР!РзјM”3y№?Н1H8Žї_Ыmя?жqљрПgР\šЅЖю/ї?Н2H11h:E›ЏЋ?v™к› РоwacЬЏПН2H12˜ р(.тПXа#т?ЗРŠг‘˜J;ѕ?Н2Mg1 0ъдїщфПВ )ТёПЕШ_ёА4@Н2Br1#O^Ўд7Ђњ?ŽƒvОн№П`ebŸm@ НBond0 НBond1 НBond3 НBond6 НBond8 НBond4 НBond9 НBond11 НBond12   НBond13   НBond14  НBond10   НBond15  НBond16  НBond17   НBond20 НBond18АН2OPT HF 6-31G* PRINTMO POP MULPOPНUЎNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPAROutputџџџџџџџџyЅOutput2џџџџџџџџџџџџч[\ArchiveџџџџšГ‹PropertyArchive џџџџџџџџџџџџgŽDSpartan '04 Mechanics Program: (PC/x86) Release 121 Adjusted 2 (out of 54) low frequency modes Reason for exit: Successful completion QmMm CPU Time : 000:00:00.4 QmMm Wall Time: 000:00:00.8 Spartan '04 Quantum Mechanics Program: (PC/x86) Release 121 Job type: Geometry optimization. Method: RHF Basis set: 6-31G(D) Number of shells: 55 Number of basis functions: 151 SCF model: A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation Optimization: Step Energy Max Grad. Max Dist. 1 -2967.4868994 0.028083 0.092938 2 -2967.4970356 0.025733 0.146416 3 -2967.5064197 0.018522 0.166986 4 -2967.5126744 0.012651 0.188473 5 -2967.5156982 0.005903 0.121467 6 -2967.5165544 0.003203 0.108074 7 -2967.5171773 0.002109 0.074741 7 -2967.5171773 0.004207 0.241485 8 -2967.5173348 0.005685 0.199168 9 -2967.5154720 0.019314 0.199168 10 -2967.5110212 0.042157 0.201336 11 -2967.5164118 0.013500 0.194944 12 -2967.5104117 0.030500 0.136640 13 -2967.5169975 0.009656 0.151006 14 -2967.5133109 0.024600 0.105493 15 -2967.5174878 0.004778 0.178130 16 -2967.5160348 0.016714 0.095691 17 -2967.5175720 0.001841 0.130953 18 -2967.5173263 0.005696 0.076473 19 -2967.5176277 0.001338 0.057706 20 -2967.5176223 0.001203 0.070472 21 -2967.5176404 0.000569 0.034784 22 -2967.5176378 0.000828 0.028139 23 -2967.5176476 0.000260 0.014228 24 -2967.5176494 0.000286 0.020475 25 -2967.5176510 0.000255 0.014890 26 -2967.5176517 0.000132 0.004470 Reason for exit: Sucessful completion Quantum Mechanics Program CPU Time : 001:05:48.1 Quantum Mechanics Program Wall Time: 000:35:09.0 Spartan '04 Semi-Empirical Program: (PC/x86) Release 121 Semi-empirical Property Calculation M001 Parameters for element 12 not available for AM1 -- ABORTING... These semiempirical levels can handle this calculation: PM3(tm) Reason for exit: Ignoring solvation calculation Semi-Empirical Program CPU Time : 000:00:00.3 Semi-Empirical Program Wall Time: 000:00:00.8 Spartan '04 Properties Program: (PC/x86) Release 121 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Electrons: 88 Cartesian Coordinates (Angstroms) Atom X Y Z --------- ------------- ------------- ------------- 1 H H1 2.1628071 -1.9413090 0.4196614 2 C C1 2.3519475 -0.8689261 0.3563099 3 H H2 2.4805369 -0.5137764 1.3767828 4 H H4 3.3073130 -0.7459807 -0.1487683 5 C C2 1.2120786 -0.1330697 -0.3693547 6 H H5 1.1630743 -0.5393224 -1.3831993 7 C C3 -0.1406665 -0.4319701 0.2989521 8 H H3 -0.1118228 -0.1349316 1.3477698 9 H H7 -0.3140369 -1.5106392 0.3064843 10 C C4 -1.3422841 0.2397107 -0.3696017 11 H H9 -1.3476245 -0.0031441 -1.4305178 12 H H10 -1.2412226 1.3268775 -0.3071120 13 C C5 -2.6834446 -0.1572834 0.2470627 14 H H8 -2.7157996 0.0872504 1.3049571 15 H H11 -2.8535293 -1.2252812 0.1499005 16 H H12 -3.5083228 0.3553892 -0.2377312 17 Mg Mg1 1.5641998 1.9450074 -0.6284484 18 Br Br1 2.0167965 4.2513985 -0.9331472 Point Group = C1 Order = 1 Nsymop = 1 Closed-Shell Molecular Orbital Coefficients MO: 1 2 3 4 5 Eigenvalues: -489.99101 -65.15390 -58.51457 -58.51424 -58.51423 (ev): ********** ********** ********** ********** ********** A A A A A 1 H1 S 0.00000 0.00000 -0.00001 0.00000 0.00001 2 H1 S 0.00001 0.00000 0.00000 0.00002 0.00003 3 C1 S 0.00000 0.00000 0.00000 0.00000 0.00000 4 C1 S 0.00000 0.00000 0.00001 0.00000 0.00001 5 C1 PX 0.00000 0.00000 0.00001 0.00000 0.00000 6 C1 PY 0.00000 0.00000 -0.00001 -0.00001 -0.00001 7 C1 PZ 0.00000 0.00000 0.00001 0.00000 0.00000 8 C1 S -0.00002 0.00001 -0.00011 -0.00006 -0.00013 9 C1 PX -0.00001 0.00000 0.00002 0.00002 -0.00001 10 C1 PY 0.00000 0.00000 -0.00011 0.00002 0.00004 11 C1 PZ -0.00001 0.00000 -0.00001 -0.00004 0.00002 12 C1 DXX 0.00000 0.00000 0.00000 0.00000 0.00001 13 C1 DYY 0.00000 0.00000 -0.00001 0.00000 0.00000 14 C1 DZZ 0.00000 0.00000 -0.00001 0.00000 0.00001 15 C1 DXY 0.00000 0.00000 0.00002 0.00000 0.00000 16 C1 DXZ 0.00000 0.00000 0.00001 0.00000 0.00000 17 C1 DYZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 H2 S 0.00000 0.00000 0.00002 -0.00001 -0.00001 19 H2 S 0.00002 0.00000 0.00001 0.00008 0.00003 20 H4 S 0.00000 0.00000 0.00001 0.00000 -0.00002 21 H4 S 0.00002 0.00000 -0.00001 -0.00001 0.00009 22 C2 S 0.00000 0.00000 -0.00004 0.00000 0.00000 23 C2 S -0.00001 0.00001 -0.00022 -0.00001 0.00000 24 C2 PX 0.00000 0.00000 0.00001 0.00000 -0.00001 25 C2 PY 0.00000 0.00000 0.00001 0.00000 0.00000 26 C2 PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 27 C2 S 0.00006 -0.00004 0.00137 0.00006 -0.00002 28 C2 PX 0.00001 0.00000 0.00005 -0.00003 0.00007 29 C2 PY 0.00005 -0.00002 0.00065 -0.00004 -0.00003 30 C2 PZ 0.00001 0.00000 -0.00002 0.00004 -0.00002 31 C2 DXX 0.00000 0.00000 -0.00007 0.00000 0.00000 32 C2 DYY 0.00000 0.00000 0.00003 -0.00001 0.00000 33 C2 DZZ 0.00000 0.00000 -0.00008 -0.00001 0.00000 34 C2 DXY 0.00000 0.00000 0.00002 0.00000 0.00000 35 C2 DXZ 0.00000 0.00000 -0.00001 0.00000 0.00000 36 C2 DYZ 0.00000 0.00000 -0.00001 0.00000 0.00000 37 H5 S -0.00001 0.00000 -0.00004 0.00002 0.00000 38 H5 S 0.00003 -0.00001 -0.00008 -0.00004 -0.00004 39 C3 S 0.00000 0.00000 0.00000 0.00000 0.00000 40 C3 S 0.00000 0.00000 0.00002 0.00001 -0.00001 41 C3 PX 0.00000 0.00000 -0.00002 0.00000 0.00000 42 C3 PY 0.00000 0.00000 -0.00001 -0.00001 0.00001 43 C3 PZ 0.00000 0.00000 0.00001 0.00001 0.00000 44 C3 S -0.00001 0.00001 -0.00023 -0.00011 0.00007 45 C3 PX 0.00001 0.00000 -0.00005 0.00000 0.00002 46 C3 PY -0.00001 0.00000 -0.00015 0.00003 -0.00002 47 C3 PZ -0.00001 0.00000 -0.00001 -0.00003 0.00000 48 C3 DXX 0.00000 0.00000 -0.00001 0.00000 0.00000 49 C3 DYY 0.00000 0.00000 0.00001 0.00000 0.00000 50 C3 DZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 51 C3 DXY 0.00000 0.00000 -0.00001 0.00000 0.00000 52 C3 DXZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 C3 DYZ 0.00000 0.00000 0.00001 0.00000 0.00000 54 H3 S 0.00000 0.00000 0.00003 -0.00001 0.00001 55 H3 S 0.00002 -0.00001 0.00001 0.00009 -0.00005 56 H7 S 0.00000 0.00000 -0.00001 0.00001 0.00000 57 H7 S 0.00001 0.00000 0.00001 0.00003 -0.00003 58 C4 S 0.00000 0.00000 0.00000 0.00000 -0.00001 59 C4 S 0.00000 0.00000 -0.00002 0.00000 -0.00002 60 C4 PX 0.00000 0.00000 0.00001 0.00000 0.00001 61 C4 PY 0.00000 0.00000 -0.00001 0.00000 0.00000 62 C4 PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 63 C4 S 0.00002 -0.00001 0.00017 0.00000 0.00019 64 C4 PX 0.00000 0.00000 -0.00004 -0.00001 -0.00005 65 C4 PY 0.00001 0.00000 0.00007 -0.00003 0.00002 66 C4 PZ 0.00001 -0.00001 0.00012 0.00002 0.00000 67 C4 DXX 0.00000 0.00000 0.00000 0.00000 -0.00001 68 C4 DYY 0.00000 0.00000 0.00000 0.00000 -0.00001 69 C4 DZZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 70 C4 DXY 0.00000 0.00000 0.00001 0.00000 0.00000 71 C4 DXZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 C4 DYZ 0.00000 0.00000 0.00000 0.00000 0.00000 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S 0.00000 0.00000 0.00002 0.00001 -0.00001 94 H11 S 0.00000 0.00000 0.00000 0.00000 0.00000 95 H11 S 0.00000 0.00000 -0.00002 0.00000 0.00001 96 H12 S 0.00000 0.00000 0.00000 0.00000 0.00000 97 H12 S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 Mg1 S 0.00000 0.00000 0.00000 0.00000 0.00000 99 Mg1 S 0.00000 0.00000 -0.00005 0.00001 -0.00001 100 Mg1 PX 0.00000 0.00000 0.00001 0.00000 -0.00001 101 Mg1 PY 0.00000 0.00000 0.00002 0.00000 0.00000 102 Mg1 PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 103 Mg1 S 0.00001 0.00001 0.00004 0.00003 -0.00003 104 Mg1 PX 0.00000 0.00000 0.00005 0.00000 0.00002 105 Mg1 PY 0.00002 0.00001 0.00033 -0.00002 0.00000 106 Mg1 PZ 0.00000 0.00000 -0.00004 0.00002 0.00000 107 Mg1 S 0.00002 0.00000 0.00009 -0.00004 0.00008 108 Mg1 PX 0.00002 0.00000 -0.00001 0.00003 -0.00027 109 Mg1 PY 0.00009 -0.00002 -0.00003 0.00002 0.00000 110 Mg1 PZ -0.00001 0.00000 0.00001 -0.00019 -0.00001 111 Mg1 DXX 0.00001 0.00000 0.00002 0.00000 0.00001 112 Mg1 DYY -0.00007 0.00005 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Br1 PZ 0.00000 -0.00019 0.00033 0.00056 0.00000 130 Br1 S 0.00002 0.00033 -0.00060 -0.00504 0.00077 131 Br1 PX 0.00002 -0.00017 -0.00003 0.00082 0.00084 132 Br1 PY -0.00001 0.00001 0.00023 0.00392 0.00032 133 Br1 PZ 0.00000 0.00009 -0.00016 -0.00054 -0.00020 134 Br1 DXX -0.60087 0.00014 0.00012 0.00092 0.00001 135 Br1 DYY -0.00170 -0.00021 -0.00006 -0.00194 -0.00010 136 Br1 DZZ 0.60257 0.00006 -0.00006 0.00099 0.00002 137 Br1 DXY 0.10789 0.00036 0.00022 -0.00069 -0.00003 138 Br1 DXZ -0.21915 -0.00010 0.00005 0.00009 0.00001 139 Br1 DYZ 0.13565 -0.00022 0.00042 0.00044 0.00002 140 Br1 DXX -0.31239 0.00000 0.00008 0.00064 -0.00026 141 Br1 DYY -0.00088 -0.00012 0.00000 -0.00094 -0.00017 142 Br1 DZZ 0.31327 -0.00002 0.00002 0.00068 -0.00027 143 Br1 DXY 0.05609 0.00013 0.00008 -0.00037 0.00003 144 Br1 DXZ -0.11394 -0.00003 0.00002 0.00005 -0.00001 145 Br1 DYZ 0.07052 -0.00008 0.00015 0.00025 -0.00002 146 Br1 DXX -0.03104 -0.00013 0.00011 0.00012 -0.00060 147 Br1 DYY -0.00008 -0.00017 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-0.00050 33 C2 DZZ 0.00506 -0.00045 0.00028 -0.00482 0.01130 34 C2 DXY -0.00445 0.00012 -0.00779 -0.00476 -0.00069 35 C2 DXZ 0.00321 -0.00003 0.00982 0.00580 0.00301 36 C2 DYZ -0.00191 -0.00025 -0.00208 -0.00244 0.00927 37 H5 S 0.06449 -0.00007 -0.00295 -0.05785 0.15368 38 H5 S 0.01130 0.00283 -0.00273 -0.02233 0.07515 39 C3 S -0.03228 -0.00135 0.10832 0.04643 0.08152 40 C3 S 0.06047 0.00294 -0.20151 -0.08745 -0.15270 41 C3 PX 0.08486 0.00043 0.01082 -0.10662 0.08724 42 C3 PY -0.01200 -0.00045 -0.00563 0.05181 0.06291 43 C3 PZ -0.00266 0.00039 0.00272 -0.03642 -0.13386 44 C3 S 0.05316 -0.00133 -0.20518 -0.10383 -0.19380 45 C3 PX 0.01512 -0.00039 0.00439 -0.02716 0.03045 46 C3 PY -0.00433 -0.00381 -0.00012 0.01613 0.02155 47 C3 PZ 0.00019 -0.00192 -0.00426 -0.01216 -0.05254 48 C3 DXX 0.00260 -0.00006 0.00055 0.00112 0.01061 49 C3 DYY -0.00003 0.00014 -0.00519 -0.00227 -0.00980 50 C3 DZZ 0.00125 0.00001 -0.00521 -0.00274 -0.00671 51 C3 DXY 0.00474 -0.00018 -0.00036 -0.00875 -0.00029 52 C3 DXZ -0.00694 0.00000 -0.00079 0.01008 -0.00658 53 C3 DYZ 0.00111 0.00011 -0.00037 -0.00425 -0.00671 54 H3 S 0.01990 0.00119 -0.07362 -0.04744 -0.12293 55 H3 S 0.00451 0.00355 -0.01906 -0.02155 -0.05845 56 H7 S 0.02023 0.00077 -0.07146 -0.05276 -0.10461 57 H7 S 0.00304 0.00084 -0.01807 -0.02179 -0.05237 58 C4 S 0.07520 0.00023 0.01617 -0.11736 -0.03424 59 C4 S -0.13945 -0.00074 -0.02995 0.21998 0.06528 60 C4 PX 0.05943 0.00109 -0.12487 0.03060 -0.03528 61 C4 PY 0.00177 -0.00074 0.01091 0.06524 0.06850 62 C4 PZ -0.01043 -0.00005 0.00013 -0.07488 -0.09579 63 C4 S -0.12800 0.00251 -0.03310 0.26626 0.08304 64 C4 PX 0.00945 -0.00110 -0.03184 0.01790 -0.00883 65 C4 PY -0.00245 0.00154 0.00248 0.02770 0.02687 66 C4 PZ 0.00058 0.00332 0.00028 -0.03131 -0.03706 67 C4 DXX -0.00362 0.00008 0.00241 -0.00984 -0.00382 68 C4 DYY -0.00203 -0.00005 -0.00232 0.01028 0.00392 69 C4 DZZ -0.00270 -0.00004 -0.00106 0.00818 0.00365 70 C4 DXY -0.00400 -0.00001 0.00810 0.00043 0.00463 71 C4 DXZ 0.00492 0.00008 -0.01025 0.00272 -0.00486 72 C4 DYZ -0.00022 -0.00006 0.00096 0.00550 0.00648 73 H9 S -0.04462 -0.00015 -0.01218 0.11815 0.07051 74 H9 S -0.00812 0.00279 -0.00361 0.04439 0.03685 75 H10 S -0.04636 -0.00061 -0.01213 0.12342 0.06105 76 H10 S -0.00990 -0.00226 -0.00395 0.05193 0.03137 77 C5 S 0.09761 0.00080 -0.11627 0.08636 0.00474 78 C5 S -0.18039 -0.00108 0.21536 -0.16168 -0.01022 79 C5 PX -0.02530 -0.00002 -0.03041 0.10266 -0.00054 80 C5 PY -0.00885 -0.00016 -0.00085 0.04364 0.02885 81 C5 PZ 0.01295 0.00011 0.00398 -0.06087 -0.03920 82 C5 S -0.16727 -0.00406 0.22685 -0.19083 -0.00786 83 C5 PX -0.00402 -0.00108 -0.00896 0.03343 0.00068 84 C5 PY -0.00109 -0.00067 -0.00140 0.01368 0.00962 85 C5 PZ 0.00212 -0.00015 0.00323 -0.02124 -0.01294 86 C5 DXX -0.00622 -0.00007 0.00128 0.00595 0.00137 87 C5 DYY -0.00362 0.00001 0.00684 -0.00899 -0.00123 88 C5 DZZ -0.00394 0.00003 0.00626 -0.00675 -0.00074 89 C5 DXY -0.00094 -0.00009 -0.00189 0.00589 0.00076 90 C5 DXZ 0.00148 0.00000 0.00290 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-0.00294 0.00594 110 Mg1 PZ 0.00027 -0.00184 0.00049 0.00080 -0.00522 111 Mg1 DXX -0.00630 0.01246 -0.00067 0.00484 -0.00750 112 Mg1 DYY 0.00984 -0.03673 -0.00031 -0.00700 0.01690 113 Mg1 DZZ -0.00523 0.01283 -0.00003 0.00124 -0.00780 114 Mg1 DXY 0.00253 -0.01120 -0.00196 -0.00201 0.00556 115 Mg1 DXZ -0.00016 0.00144 0.00076 0.00048 -0.00006 116 Mg1 DYZ -0.00247 0.00760 -0.00013 0.00117 -0.00149 117 Br1 S -0.00042 0.03767 -0.00006 -0.00007 0.00042 118 Br1 S -0.00149 0.13656 -0.00019 -0.00026 0.00148 119 Br1 PX 0.00001 0.00105 0.00003 -0.00005 -0.00013 120 Br1 PY -0.00009 0.00533 -0.00001 0.00000 -0.00042 121 Br1 PZ 0.00002 -0.00070 0.00000 0.00001 -0.00001 122 Br1 S 0.00479 -0.42693 0.00069 0.00076 -0.00491 123 Br1 PX -0.00004 -0.00343 -0.00011 0.00017 0.00043 124 Br1 PY 0.00027 -0.01745 0.00003 0.00000 0.00134 125 Br1 PZ -0.00005 0.00231 -0.00001 -0.00002 0.00004 126 Br1 S -0.01088 0.84079 -0.00130 -0.00058 0.00829 127 Br1 PX 0.00044 0.00593 0.00033 -0.00052 -0.00077 128 Br1 PY 0.00045 0.03017 -0.00015 -0.00069 -0.00152 129 Br1 PZ -0.00002 -0.00400 0.00003 0.00016 -0.00055 130 Br1 S 0.00249 -0.24677 0.00170 0.00148 -0.01005 131 Br1 PX -0.00062 -0.00001 -0.00043 0.00011 0.00080 132 Br1 PY 0.00044 0.00013 -0.00004 -0.00022 0.00093 133 Br1 PZ -0.00015 0.00006 -0.00002 -0.00009 0.00107 134 Br1 DXX 0.00002 -0.00075 0.00000 -0.00002 0.00009 135 Br1 DYY -0.00018 0.00553 0.00000 0.00007 -0.00024 136 Br1 DZZ 0.00002 -0.00088 0.00000 0.00000 0.00011 137 Br1 DXY -0.00004 0.00148 0.00001 0.00000 -0.00010 138 Br1 DXZ 0.00001 -0.00020 0.00000 0.00000 0.00001 139 Br1 DYZ 0.00003 -0.00100 0.00000 -0.00001 0.00004 140 Br1 DXX -0.00042 0.00293 -0.00004 0.00021 -0.00014 141 Br1 DYY -0.00031 0.00533 -0.00006 0.00012 0.00001 142 Br1 DZZ -0.00042 0.00288 -0.00005 0.00021 -0.00013 143 Br1 DXY 0.00004 0.00056 0.00001 -0.00003 0.00004 144 Br1 DXZ 0.00000 -0.00008 0.00000 0.00001 -0.00001 145 Br1 DYZ -0.00002 -0.00038 0.00000 0.00002 -0.00005 146 Br1 DXX -0.00101 0.01128 -0.00024 0.00042 0.00011 147 Br1 DYY -0.00194 -0.00015 -0.00008 0.00117 -0.00121 148 Br1 DZZ -0.00100 0.01152 -0.00020 0.00044 0.00009 149 Br1 DXY -0.00028 -0.00267 -0.00008 0.00021 -0.00035 150 Br1 DXZ 0.00003 0.00036 0.00000 -0.00003 0.00007 151 Br1 DYZ 0.00016 0.00180 -0.00002 -0.00012 0.00033 MO: 31 32 33 34 35 Eigenvalues: -0.64382 -0.59948 -0.57829 -0.55576 -0.55166 (ev): -17.51918 -16.31268 -15.73603 -15.12310 -15.01137 A A A A A 1 H1 S -0.04342 -0.00865 -0.17736 0.10368 -0.06445 2 H1 S -0.03118 -0.00770 -0.13919 0.07925 -0.05112 3 C1 S 0.00381 -0.00143 0.00104 -0.00231 0.00330 4 C1 S -0.00640 0.00159 -0.00347 0.00094 -0.00804 5 C1 PX -0.02402 0.12709 0.07538 0.04294 0.27986 6 C1 PY 0.07323 -0.01712 0.26913 -0.16145 0.03471 7 C1 PZ 0.03560 -0.17046 0.07968 0.15771 -0.13608 8 C1 S -0.01376 0.00889 0.00376 0.01674 -0.00686 9 C1 PX -0.00925 0.06046 0.03923 0.01797 0.14512 10 C1 PY 0.03243 -0.00726 0.14212 -0.08397 0.02463 11 C1 PZ 0.01753 -0.08274 0.03902 0.07983 -0.07328 12 C1 DXX -0.00060 0.00924 0.00377 -0.01000 0.01677 13 C1 DYY -0.00295 -0.00307 -0.01895 0.01031 -0.01181 14 C1 DZZ 0.00284 -0.00563 0.01429 0.00258 -0.00312 15 C1 DXY -0.00394 0.00274 -0.00647 0.00760 0.00527 16 C1 DXZ 0.00160 -0.00832 -0.00039 -0.00110 -0.01823 17 C1 DYZ 0.00149 -0.00670 0.00559 0.00675 -0.00221 18 H2 S 0.03081 -0.09422 0.11118 0.06555 -0.05990 19 H2 S 0.02339 -0.07527 0.08876 0.05091 -0.05283 20 H4 S -0.02068 0.12111 0.03840 -0.03646 0.20833 21 H4 S -0.01307 0.09215 0.02900 -0.03120 0.17465 22 C2 S -0.01678 0.00032 -0.01989 0.01258 0.02018 23 C2 S 0.03238 -0.00291 0.03663 -0.02316 -0.03945 24 C2 PX 0.00620 0.07552 0.04185 -0.19963 -0.05469 25 C2 PY 0.06638 -0.00574 0.12531 0.03894 0.06145 26 C2 PZ 0.08307 -0.17098 0.06939 -0.02741 -0.07908 27 C2 S 0.03611 -0.00011 0.04697 -0.03317 -0.05739 28 C2 PX 0.00838 0.03486 0.01719 -0.09541 -0.02711 29 C2 PY 0.02613 0.00027 0.06388 0.01880 0.02977 30 C2 PZ 0.03678 -0.08799 0.03034 -0.01208 -0.04092 31 C2 DXX 0.00208 -0.00444 0.00524 0.00333 0.00465 32 C2 DYY -0.00136 0.00113 -0.00403 -0.00170 -0.00257 33 C2 DZZ -0.00120 0.00542 -0.00238 -0.00145 -0.00134 34 C2 DXY -0.00299 -0.00318 -0.00061 0.00531 0.00322 35 C2 DXZ -0.00214 0.00352 0.00269 -0.00592 -0.00587 36 C2 DYZ -0.00297 0.01010 -0.00138 0.00223 0.00615 37 H5 S -0.04712 0.09964 -0.05079 0.00142 0.01808 38 H5 S -0.03508 0.07235 -0.04104 0.00388 0.01440 39 C3 S 0.00371 0.00630 0.00459 -0.00968 -0.03396 40 C3 S -0.00771 -0.01175 -0.00657 0.02599 0.06007 41 C3 PX 0.06973 -0.18192 -0.03200 0.02291 -0.02037 42 C3 PY 0.18805 0.02387 0.14238 0.13641 0.03248 43 C3 PZ 0.12963 -0.02564 0.00324 -0.20822 0.00910 44 C3 S -0.00820 -0.02040 -0.01899 0.00191 0.11576 45 C3 PX 0.03206 -0.06958 -0.00790 0.01419 -0.01056 46 C3 PY 0.09124 0.00780 0.07591 0.06800 0.01445 47 C3 PZ 0.05772 -0.01266 0.00528 -0.10406 0.01312 48 C3 DXX 0.00038 0.00101 0.00599 0.00767 -0.00921 49 C3 DYY -0.01157 0.00107 -0.01151 -0.00619 0.00194 50 C3 DZZ 0.01059 -0.00249 0.00466 -0.00485 0.00654 51 C3 DXY -0.00356 -0.00733 0.00030 -0.00382 0.00091 52 C3 DXZ -0.00368 0.00315 0.00464 -0.00046 0.00084 53 C3 DYZ 0.00407 -0.00126 -0.00080 -0.00963 0.00009 54 H3 S 0.10606 -0.02100 0.02403 -0.09303 0.04182 55 H3 S 0.07623 -0.01560 0.02111 -0.07204 0.02117 56 H7 S -0.12228 -0.00313 -0.09157 -0.07604 0.01021 57 H7 S -0.08310 -0.00266 -0.07152 -0.05495 -0.00217 58 C4 S 0.00380 -0.01039 -0.00483 0.01050 0.02161 59 C4 S -0.00888 0.02246 0.01016 -0.02171 -0.04314 60 C4 PX 0.01245 0.05994 0.05234 0.24880 0.12452 61 C4 PY 0.23137 -0.04867 -0.12272 0.01933 0.03859 62 C4 PZ 0.14634 0.19647 -0.01678 -0.04262 -0.06945 63 C4 S -0.01089 0.02799 0.01657 -0.02519 -0.06469 64 C4 PX 0.00949 0.02600 0.02403 0.12948 0.06188 65 C4 PY 0.10671 -0.02497 -0.06482 0.01264 0.01869 66 C4 PZ 0.07078 0.10253 -0.01028 -0.02218 -0.03686 67 C4 DXX -0.00055 0.00350 0.00210 -0.00267 0.00023 68 C4 DYY 0.01407 0.00128 -0.00888 0.00259 0.00082 69 C4 DZZ -0.01347 -0.00744 0.00570 0.00038 -0.00018 70 C4 DXY 0.00304 -0.00294 0.00246 -0.00605 -0.00626 71 C4 DXZ 0.00019 -0.00067 0.00388 0.00659 0.00938 72 C4 DYZ -0.00072 -0.00811 -0.00147 0.00151 0.00238 73 H9 S -0.12176 -0.10194 0.03286 0.01349 0.01757 74 H9 S -0.08229 -0.07298 0.02479 0.01295 0.01626 75 H10 S 0.14680 -0.00955 -0.07323 0.01813 0.01033 76 H10 S 0.10712 -0.00616 -0.05973 0.01614 0.01331 77 C5 S -0.00217 0.00194 -0.00140 -0.00114 0.00274 78 C5 S 0.00359 -0.00237 0.00215 -0.00333 -0.00705 79 C5 PX -0.01624 0.15705 0.04346 -0.14395 -0.25701 80 C5 PY 0.15167 -0.03856 -0.21360 -0.10570 0.07499 81 C5 PZ 0.10435 0.19165 -0.01772 0.18912 -0.10414 82 C5 S 0.00806 -0.01170 0.00565 0.02416 -0.00227 83 C5 PX -0.00713 0.07408 0.02276 -0.06433 -0.13002 84 C5 PY 0.06878 -0.02085 -0.10978 -0.05298 0.04392 85 C5 PZ 0.04525 0.09635 -0.00821 0.09365 -0.06116 86 C5 DXX 0.00054 -0.00526 -0.00570 -0.01375 0.00523 87 C5 DYY -0.00904 -0.00410 0.01333 0.00742 0.00161 88 C5 DZZ 0.00907 0.00824 -0.00759 0.00964 -0.00413 89 C5 DXY 0.00042 0.00862 0.00589 -0.00168 -0.01429 90 C5 DXZ 0.00399 -0.00706 -0.00410 0.00534 0.01509 91 C5 DYZ -0.00015 0.00941 0.00439 0.00805 -0.00741 92 H8 S 0.08439 0.10736 -0.04169 0.10737 -0.05452 93 H8 S 0.05926 0.07995 -0.03300 0.08471 -0.04194 94 H11 S -0.09263 -0.00395 0.13198 0.07100 -0.01963 95 H11 S -0.06524 -0.00318 0.09959 0.05405 -0.01387 96 H12 S 0.02413 -0.14216 -0.08057 -0.01751 0.18304 97 H12 S 0.01580 -0.10535 -0.06218 -0.01390 0.15092 98 Mg1 S 0.00396 0.00100 0.00662 -0.00013 0.00202 99 Mg1 S -0.01989 -0.00583 -0.03390 0.00090 -0.01124 100 Mg1 PX 0.00621 -0.00239 0.00067 0.01028 0.00251 101 Mg1 PY 0.01271 0.00526 0.02366 -0.00294 0.00485 102 Mg1 PZ -0.00633 0.00574 -0.00774 0.00129 0.00188 103 Mg1 S 0.04155 0.00581 0.07122 -0.00070 0.01746 104 Mg1 PX -0.01028 0.00270 -0.00214 -0.01487 -0.00383 105 Mg1 PY -0.02272 -0.00434 -0.03894 0.00427 -0.00670 106 Mg1 PZ 0.00815 -0.00671 0.01117 -0.00189 -0.00239 107 Mg1 S 0.00857 0.00287 0.01084 -0.00195 0.01527 108 Mg1 PX -0.00187 0.00391 0.00625 -0.00090 0.00183 109 Mg1 PY 0.00635 -0.00475 0.00252 0.00186 -0.00836 110 Mg1 PZ 0.00379 -0.00225 0.00268 -0.00056 -0.00135 111 Mg1 DXX -0.00201 -0.00124 -0.01119 0.00390 -0.00093 112 Mg1 DYY 0.00708 0.00226 0.01245 -0.00287 0.00092 113 Mg1 DZZ -0.00605 -0.00138 -0.00883 0.00024 -0.00490 114 Mg1 DXY 0.00413 -0.00166 0.00339 0.00588 0.00133 115 Mg1 DXZ -0.00219 -0.00004 -0.00007 -0.00063 -0.00101 116 Mg1 DYZ -0.00493 0.00425 -0.00667 0.00106 0.00198 117 Br1 S 0.00031 0.00006 0.00041 0.00001 0.00018 118 Br1 S 0.00105 0.00025 0.00145 0.00003 0.00066 119 Br1 PX -0.00039 0.00008 -0.00012 -0.00040 -0.00021 120 Br1 PY -0.00087 -0.00032 -0.00201 -0.00002 -0.00112 121 Br1 PZ 0.00025 -0.00009 0.00042 -0.00003 0.00006 122 Br1 S -0.00370 -0.00058 -0.00472 -0.00016 -0.00197 123 Br1 PX 0.00130 -0.00027 0.00037 0.00134 0.00071 124 Br1 PY 0.00287 0.00106 0.00668 0.00005 0.00374 125 Br1 PZ -0.00085 0.00032 -0.00139 0.00011 -0.00021 126 Br1 S 0.00728 0.00139 0.00956 0.00043 0.00460 127 Br1 PX -0.00280 0.00085 -0.00035 -0.00307 -0.00138 128 Br1 PY -0.00557 -0.00232 -0.01353 -0.00018 -0.00820 129 Br1 PZ 0.00204 -0.00091 0.00311 -0.00025 0.00031 130 Br1 S -0.01005 0.00161 -0.00988 -0.00092 -0.00137 131 Br1 PX -0.00005 -0.00110 -0.00139 -0.00095 -0.00152 132 Br1 PY -0.00068 -0.00064 -0.00328 -0.00001 -0.00184 133 Br1 PZ -0.00093 0.00043 -0.00007 0.00002 0.00055 134 Br1 DXX 0.00010 0.00005 0.00028 -0.00002 0.00011 135 Br1 DYY -0.00023 -0.00008 -0.00051 0.00002 -0.00021 136 Br1 DZZ 0.00015 0.00005 0.00026 0.00001 0.00014 137 Br1 DXY -0.00015 0.00000 -0.00011 -0.00008 -0.00007 138 Br1 DXZ 0.00003 0.00000 0.00002 0.00001 0.00001 139 Br1 DYZ 0.00009 -0.00001 0.00015 -0.00001 0.00004 140 Br1 DXX 0.00019 -0.00007 0.00011 0.00004 0.00005 141 Br1 DYY 0.00021 -0.00013 0.00001 0.00007 -0.00005 142 Br1 DZZ 0.00020 -0.00006 0.00009 0.00007 0.00006 143 Br1 DXY -0.00003 0.00001 0.00001 -0.00008 -0.00004 144 Br1 DXZ 0.00001 -0.00001 0.00001 0.00001 0.00000 145 Br1 DYZ 0.00003 -0.00004 0.00004 -0.00001 -0.00001 146 Br1 DXX 0.00087 -0.00044 0.00013 0.00035 -0.00007 147 Br1 DYY 0.00060 -0.00008 0.00046 0.00017 0.00054 148 Br1 DZZ 0.00084 -0.00047 0.00025 0.00017 -0.00015 149 Br1 DXY 0.00014 -0.00005 -0.00011 0.00049 0.00025 150 Br1 DXZ -0.00005 0.00007 -0.00003 -0.00006 0.00002 151 Br1 DYZ -0.00015 0.00024 -0.00022 0.00003 0.00008 MO: 36 37 38 39 40 Eigenvalues: -0.53105 -0.49438 -0.48000 -0.46116 -0.44678 (ev): -14.45074 -13.45265 -13.06160 -12.54872 -12.15760 A A A A A 1 H1 S -0.13633 0.03572 -0.05489 -0.01177 -0.01140 2 H1 S -0.11018 0.02872 -0.04622 -0.01218 -0.00820 3 C1 S 0.00183 0.00741 0.00289 -0.01691 0.01876 4 C1 S -0.00496 -0.01852 -0.00474 0.03302 -0.03791 5 C1 PX 0.06032 0.05149 0.02051 -0.07905 0.23520 6 C1 PY 0.20124 -0.06624 0.07791 0.04653 -0.05834 7 C1 PZ 0.14738 0.19561 0.07495 -0.17054 0.00552 8 C1 S -0.00382 -0.01248 -0.01819 0.05802 -0.05901 9 C1 PX 0.03365 0.02086 0.01387 -0.04273 0.14164 10 C1 PY 0.11692 -0.03670 0.04538 0.02713 -0.03008 11 C1 PZ 0.07821 0.10883 0.04344 -0.10422 -0.00289 12 C1 DXX -0.00048 -0.01271 -0.00157 0.01155 0.01355 13 C1 DYY -0.01715 0.00287 -0.00790 0.00060 -0.00641 14 C1 DZZ 0.01736 0.01184 0.00950 -0.01478 -0.00417 15 C1 DXY -0.00140 0.00549 0.00114 -0.00646 0.00645 16 C1 DXZ 0.00290 0.00335 0.00287 -0.00198 -0.01524 17 C1 DYZ 0.00880 0.00789 0.00430 -0.00698 0.00374 18 H2 S 0.14252 0.11240 0.06931 -0.10467 -0.01490 19 H2 S 0.12220 0.10645 0.06738 -0.11068 -0.01355 20 H4 S 0.00291 -0.05045 -0.00915 0.03263 0.13303 21 H4 S 0.00044 -0.04843 -0.00920 0.03759 0.13870 22 C2 S 0.00143 -0.00581 0.00834 -0.01199 -0.00998 23 C2 S -0.00358 0.00426 -0.01516 0.03118 0.01997 24 C2 PX -0.01128 -0.10013 0.01862 0.00224 -0.29249 25 C2 PY 0.00626 0.04297 -0.03750 -0.01948 0.04124 26 C2 PZ -0.01220 -0.16294 -0.06896 0.27215 0.05506 27 C2 S -0.00055 0.03209 -0.02569 0.01863 0.02798 28 C2 PX -0.01222 -0.05759 0.01827 0.00600 -0.16503 29 C2 PY -0.00063 0.02574 -0.02267 -0.00717 0.02529 30 C2 PZ -0.00663 -0.09434 -0.03518 0.16710 0.03061 31 C2 DXX 0.00200 -0.00777 -0.00371 0.01992 0.00714 32 C2 DYY -0.00259 -0.00233 0.00112 0.00076 -0.00395 33 C2 DZZ 0.00060 0.01078 0.00427 -0.02353 -0.00407 34 C2 DXY 0.00718 0.00510 0.00391 -0.00445 0.01341 35 C2 DXZ 0.00418 -0.00183 0.00349 0.00065 -0.01693 36 C2 DYZ 0.00035 0.01023 0.00216 -0.01450 0.00025 37 H5 S 0.00571 0.10547 0.04501 -0.18157 -0.03153 38 H5 S 0.00450 0.09674 0.04188 -0.18456 -0.03776 39 C3 S -0.00455 -0.00603 0.00517 -0.01866 -0.00780 40 C3 S 0.00957 0.01303 -0.01087 0.03933 0.01567 41 C3 PX -0.03045 -0.08582 -0.01828 -0.00474 0.31939 42 C3 PY -0.18443 0.10406 -0.20061 0.03245 -0.03991 43 C3 PZ -0.14427 -0.06985 -0.03659 -0.27074 -0.04157 44 C3 S 0.01347 0.01822 -0.01569 0.06342 0.02831 45 C3 PX -0.02342 -0.05003 -0.01074 0.00485 0.18759 46 C3 PY -0.10713 0.06099 -0.12596 0.01533 -0.02225 47 C3 PZ -0.07527 -0.03976 -0.02794 -0.16591 -0.02727 48 C3 DXX 0.00035 0.00714 -0.00776 0.02050 0.00416 49 C3 DYY 0.01529 -0.00728 0.02337 0.00185 -0.00195 50 C3 DZZ -0.01522 -0.00179 -0.01377 -0.02678 -0.00299 51 C3 DXY 0.00422 -0.00490 0.00131 -0.00335 0.01371 52 C3 DXZ 0.00041 -0.00083 -0.00405 0.00231 -0.01723 53 C3 DYZ -0.00569 -0.00156 -0.00335 -0.01029 0.00064 54 H3 S -0.12235 -0.02336 -0.07482 -0.17874 -0.02331 55 H3 S -0.10351 -0.02524 -0.07574 -0.18766 -0.02418 56 H7 S 0.12589 -0.05879 0.14550 -0.00340 0.00278 57 H7 S 0.09549 -0.05677 0.14507 -0.00422 0.00343 58 C4 S 0.00101 -0.00670 0.00784 -0.01502 0.01127 59 C4 S -0.00112 0.02249 -0.01884 0.03307 -0.02251 60 C4 PX -0.00218 -0.05893 0.03047 0.07596 -0.25946 61 C4 PY -0.04288 -0.11513 0.27970 -0.04603 0.05899 62 C4 PZ -0.02590 0.24880 0.10184 0.17798 -0.01808 63 C4 S -0.00462 0.00056 -0.02626 0.04374 -0.03552 64 C4 PX -0.00221 -0.03999 0.02605 0.04541 -0.14594 65 C4 PY -0.02585 -0.06362 0.16568 -0.02425 0.03186 66 C4 PZ -0.02043 0.14474 0.06482 0.10945 -0.00821 67 C4 DXX 0.00012 0.02307 -0.00934 0.01413 0.00484 68 C4 DYY -0.00342 -0.00845 0.03459 0.00207 -0.00078 69 C4 DZZ 0.00343 -0.01785 -0.02399 -0.01873 -0.00368 70 C4 DXY -0.00867 -0.00156 0.00488 -0.00529 0.01109 71 C4 DXZ -0.00550 0.00006 0.00073 0.00194 -0.01486 72 C4 DYZ 0.00098 -0.00748 -0.00361 -0.00492 0.00243 73 H9 S 0.02347 -0.14565 -0.13155 -0.11617 -0.01032 74 H9 S 0.01857 -0.13161 -0.12915 -0.12501 -0.00792 75 H10 S -0.03321 -0.07053 0.21700 -0.00509 0.01278 76 H10 S -0.03068 -0.06915 0.23042 0.00109 0.01752 77 C5 S 0.00036 -0.01206 0.00620 -0.00676 -0.01776 78 C5 S -0.00073 0.02672 -0.01298 0.01144 0.03570 79 C5 PX 0.00053 0.07535 -0.05413 0.00218 0.21827 80 C5 PY 0.23024 0.09772 -0.18964 0.02916 -0.01665 81 C5 PZ 0.14632 -0.23775 -0.06604 -0.07881 -0.01007 82 C5 S -0.00055 0.03206 -0.01628 0.03189 0.05583 83 C5 PX 0.00147 0.02717 -0.02509 -0.00174 0.12907 84 C5 PY 0.13122 0.05639 -0.11632 0.01732 -0.01496 85 C5 PZ 0.08358 -0.13555 -0.04318 -0.05092 0.00113 86 C5 DXX 0.00193 0.01996 -0.00559 0.00853 -0.00393 87 C5 DYY -0.02083 -0.00493 0.02281 -0.00057 0.00003 88 C5 DZZ 0.01873 -0.01752 -0.01625 -0.00908 0.00124 89 C5 DXY -0.00711 -0.00370 0.00847 -0.00224 0.01218 90 C5 DXZ -0.00005 0.00295 0.00377 0.00309 -0.01284 91 C5 DYZ 0.00157 -0.00877 -0.00168 -0.00270 0.00135 92 H8 S 0.13204 -0.14110 -0.08854 -0.05270 0.00546 93 H8 S 0.10904 -0.13687 -0.08690 -0.06216 -0.00089 94 H11 S -0.16351 -0.05003 0.14732 -0.00975 0.00898 95 H11 S -0.13421 -0.05131 0.14854 -0.01289 0.00486 96 H12 S 0.02947 0.08477 -0.02160 0.04386 -0.11157 97 H12 S 0.02538 0.07319 -0.01809 0.04196 -0.11429 98 Mg1 S -0.00004 0.00177 0.00030 -0.00367 -0.00098 99 Mg1 S 0.00002 -0.00983 -0.00166 0.02255 0.00499 100 Mg1 PX -0.00347 0.00308 0.00296 -0.00058 0.00921 101 Mg1 PY 0.00091 0.00746 -0.00687 -0.00021 0.00072 102 Mg1 PZ 0.00037 0.00473 0.00362 -0.01220 -0.00274 103 Mg1 S -0.00061 0.01459 -0.00094 -0.02116 -0.01064 104 Mg1 PX 0.00539 -0.00326 -0.00893 -0.00287 -0.01383 105 Mg1 PY -0.00198 -0.00738 0.01237 -0.01064 -0.00201 106 Mg1 PZ -0.00084 -0.00671 -0.00557 0.01973 0.00422 107 Mg1 S 0.00398 -0.00153 0.01117 -0.04289 -0.00226 108 Mg1 PX 0.00261 0.00603 -0.00336 0.01478 0.00471 109 Mg1 PY -0.00220 -0.00537 0.00058 0.03006 0.00261 110 Mg1 PZ 0.00154 0.00244 0.00050 -0.00014 0.00073 111 Mg1 DXX -0.00189 -0.00535 0.00765 0.00985 0.00366 112 Mg1 DYY 0.00091 0.00262 -0.00056 -0.00405 -0.00446 113 Mg1 DZZ -0.00048 0.00088 -0.00069 0.00246 0.00023 114 Mg1 DXY 0.00012 0.00401 0.00112 -0.00271 0.00527 115 Mg1 DXZ 0.00177 -0.00075 -0.00038 -0.00244 -0.00252 116 Mg1 DYZ -0.00026 0.00381 0.00247 -0.00777 -0.00104 117 Br1 S -0.00001 0.00007 0.00025 -0.00056 -0.00020 118 Br1 S -0.00006 0.00034 0.00085 -0.00218 -0.00077 119 Br1 PX 0.00036 0.00026 -0.00185 0.00194 0.00020 120 Br1 PY 0.00005 -0.00087 -0.00249 0.00806 0.00357 121 Br1 PZ -0.00001 -0.00006 0.00031 -0.00012 -0.00020 122 Br1 S 0.00015 -0.00059 -0.00297 0.00598 0.00220 123 Br1 PX -0.00120 -0.00087 0.00617 -0.00649 -0.00066 124 Br1 PY -0.00015 0.00289 0.00834 -0.02696 -0.01195 125 Br1 PZ 0.00004 0.00020 -0.00105 0.00040 0.00067 126 Br1 S -0.00048 0.00158 0.00694 -0.01539 -0.00569 127 Br1 PX 0.00280 0.00219 -0.01349 0.01468 0.00158 128 Br1 PY 0.00034 -0.00607 -0.01848 0.05916 0.02615 129 Br1 PZ -0.00003 -0.00041 0.00230 -0.00061 -0.00139 130 Br1 S -0.00027 0.00409 -0.00913 0.00187 0.00265 131 Br1 PX 0.00007 -0.00107 -0.00587 0.00238 -0.00153 132 Br1 PY 0.00070 -0.00304 -0.00460 0.02023 0.00995 133 Br1 PZ -0.00048 -0.00086 0.00041 -0.00025 -0.00056 134 Br1 DXX 0.00002 0.00013 0.00010 -0.00061 -0.00026 135 Br1 DYY -0.00001 -0.00019 -0.00027 0.00108 0.00045 136 Br1 DZZ -0.00002 0.00007 0.00024 -0.00065 -0.00026 137 Br1 DXY 0.00007 0.00001 -0.00030 0.00046 0.00012 138 Br1 DXZ -0.00002 0.00000 0.00005 -0.00003 0.00000 139 Br1 DYZ 0.00000 0.00001 0.00008 -0.00014 -0.00008 140 Br1 DXX -0.00001 -0.00022 0.00030 -0.00005 -0.00012 141 Br1 DYY 0.00002 -0.00030 0.00020 0.00052 0.00017 142 Br1 DZZ -0.00001 -0.00020 0.00037 -0.00010 -0.00010 143 Br1 DXY 0.00001 -0.00003 -0.00015 0.00012 -0.00004 144 Br1 DXZ 0.00000 -0.00001 0.00002 0.00001 0.00001 145 Br1 DYZ -0.00001 -0.00004 0.00000 0.00003 -0.00001 146 Br1 DXX 0.00004 -0.00103 0.00107 0.00146 0.00054 147 Br1 DYY -0.00013 -0.00058 0.00191 -0.00246 -0.00144 148 Br1 DZZ 0.00007 -0.00112 0.00065 0.00177 0.00042 149 Br1 DXY -0.00012 0.00014 0.00095 -0.00091 0.00018 150 Br1 DXZ 0.00001 0.00005 -0.00011 -0.00002 -0.00005 151 Br1 DYZ 0.00006 0.00022 -0.00006 -0.00012 0.00009 MO: 41 42 43 44 45 Eigenvalues: -0.44367 -0.39634 -0.39627 -0.33878 0.05266 (ev): -12.07289 -10.78485 -10.78296 -9.21861 1.43301 A A A A A 1 H1 S -0.02785 0.00052 0.00161 0.10945 -0.00782 2 H1 S -0.02996 0.00041 0.00390 0.15298 -0.02949 3 C1 S -0.00108 0.00030 0.00082 0.01496 0.00893 4 C1 S 0.00314 -0.00034 -0.00115 -0.03029 -0.00620 5 C1 PX 0.00470 0.00108 0.00155 0.01409 -0.04414 6 C1 PY 0.03562 -0.00131 -0.00407 -0.12995 -0.00143 7 C1 PZ 0.01649 0.00128 0.00232 0.01973 -0.01426 8 C1 S -0.00517 -0.00671 -0.01516 -0.04263 -0.11946 9 C1 PX 0.00134 0.00636 0.00763 0.00027 -0.05134 10 C1 PY 0.01501 -0.00349 -0.00341 -0.08457 -0.01962 11 C1 PZ 0.00830 -0.00357 0.00824 0.01360 -0.01947 12 C1 DXX 0.00084 -0.00058 -0.00034 -0.01222 0.00246 13 C1 DYY -0.00500 -0.00015 -0.00031 0.02377 -0.00153 14 C1 DZZ 0.00409 0.00039 -0.00021 -0.00981 0.00020 15 C1 DXY 0.00037 0.00044 0.00051 -0.00079 0.00466 16 C1 DXZ 0.00157 0.00013 -0.00021 -0.00470 0.00067 17 C1 DYZ 0.00185 -0.00021 0.00043 -0.00649 0.00289 18 H2 S 0.02404 0.00145 0.00063 -0.04577 0.00107 19 H2 S 0.03262 -0.00045 -0.00530 -0.06190 0.02473 20 H4 S 0.00106 -0.00088 0.00002 -0.03205 -0.00032 21 H4 S 0.00572 -0.00196 -0.00573 -0.03958 0.02116 22 C2 S 0.00038 -0.00005 0.00025 -0.02882 0.04001 23 C2 S -0.00596 -0.00054 -0.00119 0.04420 -0.06156 24 C2 PX 0.00073 0.00149 -0.00466 0.07288 -0.03146 25 C2 PY -0.05490 -0.00062 -0.00053 0.39492 -0.14662 26 C2 PZ -0.03433 -0.00786 -0.00316 0.00657 0.03056 27 C2 S 0.02905 0.00207 0.00178 0.12157 -0.27372 28 C2 PX 0.00017 -0.00499 0.02458 0.05836 -0.03818 29 C2 PY -0.01889 -0.00138 -0.00187 0.31946 -0.20885 30 C2 PZ -0.01930 0.02436 0.00688 0.00248 0.05679 31 C2 DXX -0.00153 0.00002 -0.00002 -0.00503 0.00256 32 C2 DYY -0.00123 0.00017 -0.00005 0.01221 0.00474 33 C2 DZZ 0.00374 -0.00017 -0.00004 -0.00774 0.00013 34 C2 DXY -0.00039 -0.00024 0.00082 0.00343 0.00221 35 C2 DXZ 0.00076 0.00016 0.00027 -0.00080 -0.00147 36 C2 DYZ 0.00263 0.00106 0.00019 -0.00613 -0.00205 37 H5 S 0.03658 0.00565 0.00205 -0.08424 0.00191 38 H5 S 0.04458 0.02094 0.00773 -0.11286 0.00997 39 C3 S 0.00004 0.00046 -0.00007 0.01480 -0.00261 40 C3 S 0.00066 -0.00112 -0.00098 -0.03132 0.01280 41 C3 PX -0.00141 -0.00316 0.00384 -0.06886 0.02549 42 C3 PY 0.02434 -0.00097 -0.00131 -0.11493 0.01033 43 C3 PZ 0.02416 0.00252 0.00103 0.01664 -0.02901 44 C3 S -0.00875 -0.00906 0.01397 -0.03846 -0.03052 45 C3 PX -0.00242 -0.01318 0.00341 -0.04616 0.02064 46 C3 PY 0.00850 0.00045 -0.00455 -0.07812 -0.00604 47 C3 PZ 0.01075 0.00048 -0.01122 0.01568 -0.05602 48 C3 DXX -0.00098 -0.00089 -0.00019 -0.00733 0.00268 49 C3 DYY -0.00319 -0.00024 0.00049 0.01900 -0.00334 50 C3 DZZ 0.00411 0.00033 0.00019 -0.00930 0.00075 51 C3 DXY -0.00275 -0.00033 0.00013 0.01409 -0.00592 52 C3 DXZ -0.00019 0.00007 -0.00055 0.00306 0.00161 53 C3 DYZ 0.00167 0.00003 -0.00033 -0.00577 0.00345 54 H3 S 0.02438 0.00231 0.00025 -0.03985 0.00216 55 H3 S 0.03347 -0.00263 0.00739 -0.05714 0.03412 56 H7 S -0.02077 0.00011 0.00099 0.10708 -0.02568 57 H7 S -0.02219 0.00062 -0.00093 0.15025 -0.07293 58 C4 S -0.00135 0.00033 -0.00032 0.01055 0.00680 59 C4 S 0.00203 -0.00007 0.00162 -0.02135 -0.00772 60 C4 PX 0.01466 -0.00065 0.00078 -0.03434 0.00717 61 C4 PY 0.01498 -0.00312 0.01092 0.00010 -0.04577 62 C4 PZ -0.00716 -0.00159 -0.00121 -0.01702 0.01632 63 C4 S 0.00945 -0.00698 -0.00825 -0.04491 -0.06401 64 C4 PX 0.00404 0.00079 0.00132 -0.01476 -0.01059 65 C4 PY 0.01161 0.00199 0.01017 0.00289 -0.05691 66 C4 PZ 0.00317 -0.00356 0.00155 -0.02547 0.05106 67 C4 DXX -0.00123 -0.00016 -0.00027 -0.00191 0.00275 68 C4 DYY 0.00081 -0.00024 0.00110 0.00245 -0.00259 69 C4 DZZ 0.00093 0.00029 -0.00007 -0.00089 -0.00003 70 C4 DXY 0.00014 -0.00003 0.00035 0.00140 0.00085 71 C4 DXZ 0.00110 0.00002 0.00006 -0.00229 -0.00104 72 C4 DYZ 0.00043 0.00014 0.00015 -0.00144 -0.00047 73 H9 S 0.00500 0.00151 -0.00115 -0.00020 -0.00366 74 H9 S 0.01303 0.00266 0.00711 -0.00923 0.02846 75 H10 S 0.00881 -0.00167 0.00636 0.00298 -0.01165 76 H10 S 0.00372 -0.00545 0.01161 0.01259 0.00724 77 C5 S 0.00167 0.00006 0.00035 0.00052 -0.00315 78 C5 S -0.00256 -0.00027 -0.00107 -0.00098 0.00946 79 C5 PX -0.01456 -0.00006 -0.00216 0.00720 0.01183 80 C5 PY -0.01444 0.00103 -0.00436 0.01739 0.00011 81 C5 PZ 0.00310 0.00032 0.00112 0.00261 -0.00648 82 C5 S -0.01121 0.00297 0.00123 0.00259 0.00171 83 C5 PX -0.01077 0.00005 0.00095 0.01239 -0.00350 84 C5 PY -0.00947 0.00122 -0.00307 0.01042 -0.00374 85 C5 PZ 0.00149 -0.00089 0.00015 0.00315 -0.01371 86 C5 DXX -0.00089 0.00014 -0.00030 0.00006 0.00077 87 C5 DYY 0.00144 -0.00015 0.00048 -0.00112 -0.00051 88 C5 DZZ -0.00016 0.00012 -0.00013 0.00098 0.00020 89 C5 DXY 0.00015 -0.00012 0.00030 -0.00120 -0.00120 90 C5 DXZ 0.00062 -0.00005 -0.00005 -0.00046 0.00028 91 C5 DYZ 0.00014 0.00001 0.00002 -0.00028 0.00092 92 H8 S -0.00108 0.00054 -0.00047 0.00478 -0.00026 93 H8 S 0.00130 0.00032 0.00028 0.00396 0.00624 94 H11 S 0.01019 -0.00095 0.00327 -0.01263 -0.00243 95 H11 S 0.01004 -0.00135 0.00408 -0.00684 -0.02518 96 H12 S 0.00031 0.00037 -0.00144 0.00137 0.00180 97 H12 S 0.00073 -0.00063 -0.00053 0.00389 0.00035 98 Mg1 S -0.02284 0.00001 -0.00002 0.02340 0.01834 99 Mg1 S 0.11504 -0.00005 0.00026 -0.12107 -0.16214 100 Mg1 PX 0.01301 0.00685 -0.02911 0.02000 -0.01954 101 Mg1 PY 0.06574 -0.00521 0.00452 0.11270 -0.02571 102 Mg1 PZ -0.00722 -0.02939 -0.00757 -0.01624 0.00513 103 Mg1 S -0.25164 0.00015 0.00058 0.26440 -0.12109 104 Mg1 PX -0.02640 -0.01306 0.05374 -0.04128 0.03276 105 Mg1 PY -0.13097 0.00875 -0.00766 -0.23195 0.10714 106 Mg1 PZ 0.01531 0.05534 0.01389 0.03365 -0.01437 107 Mg1 S -0.04815 0.00250 -0.00328 0.08990 1.47768 108 Mg1 PX 0.00193 -0.00676 0.02836 -0.00323 0.25426 109 Mg1 PY 0.01176 0.00218 -0.00125 -0.00293 0.27172 110 Mg1 PZ -0.00206 0.02525 0.00633 -0.00351 -0.07748 111 Mg1 DXX 0.03007 -0.00404 0.01654 -0.01179 0.01709 112 Mg1 DYY -0.09159 0.01604 -0.01505 0.03873 -0.02282 113 Mg1 DZZ 0.03214 -0.01201 -0.00232 -0.01154 0.02420 114 Mg1 DXY -0.02789 -0.00947 0.04693 0.00988 -0.00794 115 Mg1 DXZ 0.00410 0.01073 -0.00356 -0.00181 -0.00129 116 Mg1 DYZ 0.02031 0.04765 0.01433 -0.00947 0.00957 117 Br1 S -0.00512 0.00000 0.00000 0.00035 0.00725 118 Br1 S -0.01858 0.00001 -0.00001 0.00120 0.02142 119 Br1 PX 0.01744 -0.02223 0.09468 0.00458 0.00096 120 Br1 PY 0.08910 0.01692 -0.01530 0.02353 0.02341 121 Br1 PZ -0.01187 0.09504 0.02487 -0.00306 -0.00244 122 Br1 S 0.05785 0.00004 -0.00006 -0.00441 -0.09319 123 Br1 PX -0.05828 0.07443 -0.31697 -0.01534 -0.00322 124 Br1 PY -0.29777 -0.05666 0.05122 -0.07886 -0.07856 125 Br1 PZ 0.03967 -0.31818 -0.08326 0.01026 0.00820 126 Br1 S -0.13998 -0.00017 0.00022 0.00139 0.18161 127 Br1 PX 0.12700 -0.16495 0.70261 0.03445 0.00747 128 Br1 PY 0.64897 0.12564 -0.11363 0.17756 0.16613 129 Br1 PZ -0.08649 0.70511 0.18454 -0.02327 -0.01753 130 Br1 S 0.13922 0.00100 -0.00121 -0.00422 -0.66699 131 Br1 PX 0.04348 -0.08116 0.34525 0.01641 0.01671 132 Br1 PY 0.22248 0.06187 -0.05597 0.08067 0.35225 133 Br1 PZ -0.02968 0.34755 0.09085 -0.00918 -0.03672 134 Br1 DXX -0.00610 -0.00049 0.00209 -0.00061 0.00171 135 Br1 DYY 0.01116 0.00190 -0.00171 0.00091 -0.00296 136 Br1 DZZ -0.00647 -0.00141 -0.00037 -0.00065 0.00114 137 Br1 DXY 0.00407 -0.00123 0.00596 0.00036 0.00100 138 Br1 DXZ -0.00054 0.00141 -0.00050 -0.00005 -0.00017 139 Br1 DYZ -0.00275 0.00604 0.00175 -0.00025 0.00031 140 Br1 DXX -0.00338 -0.00030 0.00104 -0.00097 0.01178 141 Br1 DYY 0.00115 0.00082 -0.00073 -0.00002 0.01226 142 Br1 DZZ -0.00347 -0.00072 -0.00008 -0.00100 0.01159 143 Br1 DXY 0.00106 -0.00056 0.00274 0.00024 0.00069 144 Br1 DXZ -0.00014 0.00065 -0.00023 -0.00003 -0.00010 145 Br1 DYZ -0.00073 0.00278 0.00080 -0.00013 -0.00022 146 Br1 DXX 0.00115 0.00144 -0.00681 -0.00001 0.05006 147 Br1 DYY -0.03177 -0.00677 0.00621 -0.00910 0.04679 148 Br1 DZZ 0.00182 0.00456 0.00150 0.00026 0.05149 149 Br1 DXY -0.00773 0.00414 -0.02012 -0.00226 -0.00503 150 Br1 DXZ 0.00104 -0.00475 0.00168 0.00027 0.00076 151 Br1 DYZ 0.00532 -0.02042 -0.00592 0.00132 0.00152 MO: 46 47 48 49 50 Eigenvalues: 0.06414 0.07590 0.15512 0.21895 0.24290 (ev): 1.74526 2.06523 4.22102 5.95790 6.60972 A A A A A 1 H1 S 0.00820 0.02416 0.00273 -0.02537 0.01904 2 H1 S 0.03823 0.08695 0.04272 -0.34965 0.00014 3 C1 S 0.01126 0.02511 -0.02871 -0.02680 -0.02121 4 C1 S -0.01697 -0.04268 0.00935 0.01963 -0.00553 5 C1 PX 0.01744 -0.01320 0.05510 -0.01087 0.06698 6 C1 PY -0.01844 -0.02758 -0.01857 -0.02339 -0.02596 7 C1 PZ -0.02840 0.01979 0.03219 -0.00818 0.02102 8 C1 S -0.09908 -0.18301 0.42160 0.45658 0.39617 9 C1 PX 0.04789 -0.01848 0.00819 -0.05800 0.20118 10 C1 PY -0.02159 -0.02072 0.09440 -0.09548 0.10067 11 C1 PZ -0.06235 0.04011 0.03148 0.00770 0.07932 12 C1 DXX -0.00036 -0.00417 -0.00278 0.00341 -0.00385 13 C1 DYY 0.00295 0.00702 -0.00437 -0.01099 -0.00118 14 C1 DZZ -0.00173 -0.00168 -0.00181 0.00169 -0.00605 15 C1 DXY 0.00092 0.00206 -0.00357 0.00399 0.00096 16 C1 DXZ 0.00074 0.00098 0.00466 0.00223 0.00112 17 C1 DYZ 0.00103 -0.00196 -0.00474 0.00126 -0.00196 18 H2 S -0.00421 -0.00487 -0.00581 0.01354 -0.00738 19 H2 S 0.00281 -0.03774 0.05318 -0.06129 -0.23437 20 H4 S -0.00160 -0.01494 -0.01436 0.00721 -0.01284 21 H4 S -0.02234 -0.04287 0.06164 -0.06926 -0.25988 22 C2 S -0.00333 -0.00444 -0.04287 0.01468 -0.00242 23 C2 S 0.01003 0.00474 0.06827 -0.05922 -0.00363 24 C2 PX 0.00076 0.00228 0.01186 -0.00618 -0.03247 25 C2 PY -0.01731 0.02448 0.04840 -0.12637 -0.05522 26 C2 PZ -0.04354 -0.00971 -0.08072 -0.05710 -0.01511 27 C2 S -0.01514 0.02960 0.39807 0.11386 0.07097 28 C2 PX 0.00003 0.00576 0.00022 -0.04126 0.06377 29 C2 PY -0.04080 0.03160 0.09125 -0.03545 -0.07979 30 C2 PZ 0.00254 -0.02860 -0.15773 -0.30070 -0.12822 31 C2 DXX -0.00226 0.00074 -0.00279 -0.00537 0.00218 32 C2 DYY 0.00423 -0.00220 -0.00818 0.00661 -0.00153 33 C2 DZZ 0.00126 0.00010 0.00077 -0.00646 -0.00390 34 C2 DXY 0.00039 0.00743 -0.00056 -0.00139 0.01573 35 C2 DXZ 0.00234 -0.00465 0.00027 -0.00053 -0.00412 36 C2 DYZ 0.01079 0.00184 0.00259 -0.00617 -0.00158 37 H5 S 0.02839 0.00290 -0.00434 -0.01494 -0.01233 38 H5 S 0.14989 -0.00899 0.18575 -0.27215 -0.23454 39 C3 S 0.01489 -0.00733 -0.02252 -0.02440 -0.02107 40 C3 S -0.02491 0.01179 0.00095 0.01824 0.03001 41 C3 PX -0.01857 0.02377 -0.02092 0.01602 0.02697 42 C3 PY -0.01365 0.00597 -0.01595 -0.06356 0.00430 43 C3 PZ -0.02053 0.00434 0.05346 0.03591 -0.06065 44 C3 S -0.13230 0.07133 0.39315 0.37641 0.32090 45 C3 PX -0.03703 0.03343 0.03857 0.11554 -0.03593 46 C3 PY -0.00191 0.01734 0.02458 -0.26749 -0.10095 47 C3 PZ -0.06576 0.00157 0.08377 0.27043 -0.26855 48 C3 DXX -0.00196 -0.00074 -0.00255 -0.00600 0.00563 49 C3 DYY 0.00261 -0.00025 -0.00636 -0.00448 -0.00650 50 C3 DZZ -0.00049 0.00062 0.00106 0.00237 0.00294 51 C3 DXY 0.00143 -0.00278 0.00321 -0.00540 -0.00592 52 C3 DXZ 0.00006 0.00073 -0.00569 -0.00029 -0.00386 53 C3 DYZ 0.00189 -0.00141 -0.00295 0.00004 0.00430 54 H3 S 0.00241 -0.00005 0.00531 0.02088 0.01505 55 H3 S 0.02010 0.01353 0.10132 -0.19176 0.14665 56 H7 S 0.00716 -0.00015 -0.00155 -0.01002 -0.03378 57 H7 S 0.04476 0.01829 0.01381 -0.45180 -0.29263 58 C4 S 0.00196 -0.02684 -0.01336 -0.02833 0.00839 59 C4 S -0.00236 0.04746 0.01389 0.01964 -0.00773 60 C4 PX -0.00470 0.01258 -0.02069 -0.00265 -0.00813 61 C4 PY -0.02219 0.08772 0.01768 -0.01222 0.01691 62 C4 PZ -0.02214 -0.01948 -0.04815 -0.06788 0.03053 63 C4 S -0.04238 0.19481 0.11195 0.50405 -0.12362 64 C4 PX -0.01303 0.02482 0.09598 0.28907 -0.36904 65 C4 PY -0.03729 0.09665 0.03376 0.00766 0.08881 66 C4 PZ -0.00541 -0.02221 -0.15285 -0.32213 0.23347 67 C4 DXX -0.00162 -0.00249 -0.00545 0.00140 -0.00112 68 C4 DYY 0.00009 0.00506 -0.00017 -0.00446 0.00332 69 C4 DZZ 0.00082 0.00027 0.00155 -0.00257 0.00063 70 C4 DXY 0.00036 -0.00275 -0.00302 0.00253 -0.00598 71 C4 DXZ 0.00098 0.00212 0.00481 -0.00006 0.00132 72 C4 DYZ 0.00344 0.00300 -0.00123 -0.00256 0.00269 73 H9 S 0.00935 0.00451 0.00218 -0.00398 0.00289 74 H9 S 0.03348 0.01103 0.01950 -0.48328 0.21882 75 H10 S 0.00246 0.01621 -0.00290 -0.00824 0.01249 76 H10 S 0.01242 0.07103 0.16376 -0.01687 -0.12705 77 C5 S 0.00467 0.00165 -0.00299 -0.04953 0.05996 78 C5 S -0.00526 -0.00953 -0.01854 0.02640 -0.02998 79 C5 PX -0.00534 -0.02802 -0.02103 -0.02582 0.01836 80 C5 PY -0.00170 -0.00532 -0.00796 -0.02054 -0.00822 81 C5 PZ -0.00420 0.01543 0.01181 0.00232 -0.01803 82 C5 S -0.05774 0.02780 0.16546 0.95974 -1.17556 83 C5 PX -0.01061 -0.04181 0.05105 -0.09988 0.02345 84 C5 PY 0.00755 0.00467 -0.01522 -0.11246 0.01620 85 C5 PZ -0.02358 0.02003 0.02402 0.02594 -0.08143 86 C5 DXX -0.00005 -0.00141 -0.00058 -0.00159 -0.00010 87 C5 DYY 0.00001 0.00113 -0.00273 -0.00651 0.00838 88 C5 DZZ 0.00092 -0.00052 -0.00001 -0.00238 0.00349 89 C5 DXY -0.00095 0.00379 0.00194 0.00144 0.00195 90 C5 DXZ -0.00049 -0.00114 -0.00345 -0.00461 0.00305 91 C5 DYZ 0.00042 -0.00149 -0.00179 -0.00157 0.00139 92 H8 S 0.00157 0.00102 0.00274 0.00883 -0.00539 93 H8 S 0.04123 -0.01194 -0.00566 -0.28189 0.47385 94 H11 S -0.00185 0.01088 -0.00162 -0.00660 0.01964 95 H11 S 0.01233 0.03144 -0.03277 -0.49118 0.45631 96 H12 S 0.00063 -0.00668 -0.00602 -0.00094 -0.01462 97 H12 S -0.00104 -0.04059 0.00662 -0.35346 0.36016 98 Mg1 S 0.00128 -0.00418 -0.00711 0.03481 0.01536 99 Mg1 S -0.00822 0.03325 0.07666 -0.02799 -0.02164 100 Mg1 PX 0.00695 -0.09552 -0.00990 0.04022 -0.19814 101 Mg1 PY -0.01453 0.02250 0.01856 -0.03228 0.01913 102 Mg1 PZ -0.09300 -0.01125 0.01654 0.06454 0.04670 103 Mg1 S 0.00922 0.01007 0.09557 1.23919 0.50788 104 Mg1 PX -0.00944 0.12971 -0.02821 -0.21065 1.05672 105 Mg1 PY 0.01217 -0.04001 -0.28606 0.18871 -0.08214 106 Mg1 PZ 0.12491 0.01622 -0.03852 -0.33067 -0.23618 107 Mg1 S 0.07758 -0.28956 -0.24599 -1.28528 -0.39840 108 Mg1 PX -0.07696 1.01979 0.55667 0.15478 -0.86600 109 Mg1 PY 0.17907 -0.32325 2.20009 -0.26478 -0.03651 110 Mg1 PZ 1.00975 0.14120 -0.23904 0.33228 0.17550 111 Mg1 DXX -0.00412 0.00590 0.00783 0.19828 0.05261 112 Mg1 DYY 0.01045 -0.00640 0.13864 -0.11880 -0.05212 113 Mg1 DZZ -0.00459 -0.01301 -0.04214 0.14641 0.07801 114 Mg1 DXY 0.00122 0.01790 0.03486 -0.06907 0.00562 115 Mg1 DXZ 0.00123 -0.00700 0.00359 0.02029 -0.00767 116 Mg1 DYZ 0.01214 0.00130 -0.02855 0.04848 0.00080 117 Br1 S 0.00044 -0.00177 0.00668 0.00141 0.00090 118 Br1 S 0.00134 -0.00528 0.01584 0.00929 0.00490 119 Br1 PX 0.00188 -0.02190 -0.00375 0.00456 -0.00123 120 Br1 PY -0.00162 -0.00085 -0.00537 0.01975 0.01040 121 Br1 PZ -0.02029 -0.00186 0.00133 -0.00303 0.00028 122 Br1 S -0.00572 0.02279 -0.09478 -0.00727 -0.00700 123 Br1 PX -0.00631 0.07355 0.01270 -0.01542 0.00413 124 Br1 PY 0.00542 0.00284 0.01834 -0.06676 -0.03518 125 Br1 PZ 0.06808 0.00623 -0.00455 0.01025 -0.00096 126 Br1 S 0.00997 -0.04436 0.15492 0.05001 0.02677 127 Br1 PX 0.01347 -0.15770 -0.03203 0.03713 -0.00860 128 Br1 PY -0.01084 -0.00551 -0.05610 0.15893 0.08282 129 Br1 PZ -0.14413 -0.01351 0.01300 -0.02521 0.00268 130 Br1 S -0.04270 0.17131 -1.16331 0.36854 0.13801 131 Br1 PX 0.02584 -0.28726 0.01479 0.01133 0.01102 132 Br1 PY -0.01852 -0.02987 0.22259 0.08572 0.08353 133 Br1 PZ -0.27109 -0.02108 -0.03015 -0.02228 -0.00366 134 Br1 DXX -0.00024 0.00384 -0.00485 0.00872 0.01145 135 Br1 DYY 0.00269 -0.00335 0.00824 -0.01933 -0.01767 136 Br1 DZZ -0.00253 -0.00046 -0.00498 0.01200 0.00666 137 Br1 DXY -0.00063 0.01186 0.00515 -0.01022 0.01208 138 Br1 DXZ 0.00235 -0.00130 -0.00096 0.00055 -0.00252 139 Br1 DYZ 0.01108 0.00158 -0.00309 0.00134 -0.00129 140 Br1 DXX 0.00036 -0.00156 0.01611 -0.00558 0.00021 141 Br1 DYY 0.00142 -0.00403 0.02242 -0.01543 -0.00941 142 Br1 DZZ -0.00029 -0.00276 0.01606 -0.00436 -0.00161 143 Br1 DXY -0.00012 0.00328 0.00218 -0.00366 0.00459 144 Br1 DXZ 0.00065 -0.00035 -0.00038 0.00018 -0.00093 145 Br1 DYZ 0.00306 0.00053 -0.00134 0.00040 -0.00054 146 Br1 DXX 0.00317 -0.02082 0.09083 -0.05510 -0.04465 147 Br1 DYY -0.00468 -0.00230 0.04119 0.02491 0.03495 148 Br1 DZZ 0.00800 -0.01181 0.09119 -0.06490 -0.03002 149 Br1 DXY 0.00089 -0.02462 -0.01697 0.02957 -0.03698 150 Br1 DXZ -0.00485 0.00265 0.00299 -0.00149 0.00750 151 Br1 DYZ -0.02284 -0.00394 0.01049 -0.00331 0.00426 MO: 51 52 53 54 55 Eigenvalues: 0.24686 0.26001 0.28400 0.29431 0.30616 (ev): 6.71752 7.07519 7.72792 8.00866 8.33111 A A A A A 1 H1 S 0.00873 -0.02175 -0.01644 0.00107 -0.00710 2 H1 S 0.11310 -0.39113 0.77309 -0.81773 0.98127 3 C1 S -0.02294 -0.04336 0.00690 -0.07407 0.08962 4 C1 S -0.00393 0.03450 -0.00436 0.05642 -0.06820 5 C1 PX 0.06159 -0.01578 0.05253 -0.02005 -0.05101 6 C1 PY 0.00627 -0.00672 0.12419 -0.04379 0.07963 7 C1 PZ 0.06548 0.02911 -0.06680 0.00494 0.05520 8 C1 S 0.41477 0.70418 -0.19995 1.42003 -1.60637 9 C1 PX 0.21852 -0.02328 0.08715 -0.02562 -0.18198 10 C1 PY 0.18915 -0.06402 0.54677 -0.22685 0.35968 11 C1 PZ 0.09861 0.12729 -0.32264 0.04760 0.26702 12 C1 DXX -0.00572 0.00009 0.00290 0.00103 0.01092       !"#$%&'()*+,-./0123456789:;<=>?@ABCDEFGHIJKLMNOPQRSTUVWXYZ[\]^_`abcdefghijklmnopr§џџџstuvwxyz{|}~€ 13 C1 DYY -0.00231 -0.00988 -0.00321 -0.00418 0.00273 14 C1 DZZ -0.00389 -0.00041 0.00265 -0.00710 0.00369 15 C1 DXY -0.00002 0.00128 0.00330 -0.00024 0.00031 16 C1 DXZ 0.00117 0.00380 -0.00092 -0.00128 0.00185 17 C1 DYZ 0.00185 0.00282 0.00359 0.00153 -0.00193 18 H2 S -0.00392 0.01222 0.00470 -0.00565 -0.00888 19 H2 S -0.30266 -0.32743 0.27520 -0.63443 0.20792 20 H4 S -0.01130 0.00916 0.01254 0.01419 0.00147 21 H4 S -0.25779 -0.11787 -0.24012 -0.46031 1.01206 22 C2 S 0.02214 -0.01322 0.03432 0.01927 -0.01794 23 C2 S -0.02255 -0.01208 -0.03809 0.00545 0.01293 24 C2 PX 0.00173 -0.05412 0.00689 -0.03105 0.01417 25 C2 PY -0.01448 -0.05354 -0.00732 0.03586 -0.04587 26 C2 PZ 0.02177 -0.00340 -0.00136 0.04739 0.03802 27 C2 S -0.32510 0.36510 -0.51250 -0.36664 0.28248 28 C2 PX -0.00781 -0.28873 -0.12129 -0.29551 0.14561 29 C2 PY -0.04920 -0.10853 -0.08997 0.24682 -0.21807 30 C2 PZ 0.25530 0.01728 0.06082 0.07193 -0.06931 31 C2 DXX -0.00435 -0.00550 0.00434 0.00452 -0.00793 32 C2 DYY 0.00303 0.00371 0.00150 0.00082 -0.00091 33 C2 DZZ 0.00252 -0.00366 -0.00309 0.00407 0.00682 34 C2 DXY 0.00483 -0.00714 -0.00291 -0.00525 0.00462 35 C2 DXZ 0.00080 0.00352 0.00288 0.00277 -0.00483 36 C2 DYZ 0.01179 0.00176 0.00584 -0.01290 -0.00090 37 H5 S 0.05691 0.00734 -0.00493 -0.02443 0.01301 38 H5 S 0.54739 -0.00943 0.40575 0.24950 0.06468 39 C3 S -0.02982 0.03489 0.05522 -0.01263 -0.01568 40 C3 S 0.00386 -0.04211 -0.01180 0.00497 -0.00924 41 C3 PX -0.01190 -0.02458 0.04525 -0.00563 0.02789 42 C3 PY 0.00868 0.04790 0.15818 0.00477 0.06522 43 C3 PZ 0.09678 0.01932 -0.02673 0.07991 0.12669 44 C3 S 0.52152 -0.59824 -1.29383 0.29836 0.52227 45 C3 PX -0.02005 -0.24070 0.37248 -0.17741 0.13966 46 C3 PY 0.12966 0.37816 0.57844 -0.16967 0.27985 47 C3 PZ 0.22451 0.00871 -0.12854 0.28460 0.56305 48 C3 DXX -0.00647 0.00131 -0.00865 -0.00130 0.01410 49 C3 DYY -0.00235 -0.00105 0.01100 0.00542 -0.01254 50 C3 DZZ -0.00361 0.00003 0.00838 -0.00575 -0.00602 51 C3 DXY -0.00149 0.00284 -0.00367 0.00014 -0.00808 52 C3 DXZ -0.00103 -0.00666 -0.00059 -0.00436 -0.00014 53 C3 DYZ 0.00259 0.00152 0.00147 -0.00143 0.00028 54 H3 S -0.00226 -0.00906 0.01268 -0.01319 -0.02467 55 H3 S -0.49051 0.21811 0.42219 -0.65149 -0.95903 56 H7 S 0.00879 -0.00750 0.01938 0.02367 -0.04403 57 H7 S -0.01085 0.58254 1.33338 -0.14722 0.14307 58 C4 S 0.00190 0.03957 -0.02925 0.04043 -0.00130 59 C4 S 0.01037 -0.03063 -0.00254 -0.02660 0.02286 60 C4 PX -0.00753 -0.03315 0.03171 0.01302 0.02055 61 C4 PY 0.04968 -0.02900 0.11205 0.10232 -0.04756 62 C4 PZ 0.03494 0.02646 -0.00164 0.13620 0.08071 63 C4 S -0.09160 -0.84829 0.63161 -0.73740 -0.08568 64 C4 PX -0.05897 0.01136 0.34466 0.21872 -0.08778 65 C4 PY 0.14048 -0.22813 0.16123 0.51129 -0.17307 66 C4 PZ 0.09332 0.11832 0.14019 0.43015 0.02383 67 C4 DXX -0.00157 -0.00156 0.00797 0.00007 -0.00865 68 C4 DYY -0.00036 0.00199 -0.01270 -0.00327 -0.00027 69 C4 DZZ 0.00460 0.00426 -0.00383 0.00875 0.01607 70 C4 DXY 0.00009 0.00337 -0.00049 -0.00064 0.00091 71 C4 DXZ 0.00027 0.00339 -0.00058 -0.00598 0.00098 72 C4 DYZ -0.00264 0.00376 0.00812 -0.00122 -0.00410 73 H9 S 0.01763 0.00004 0.00542 0.02511 0.03640 74 H9 S 0.27366 0.49435 0.06873 1.13541 0.33055 75 H10 S 0.00007 -0.01483 -0.04038 -0.02792 -0.01079 76 H10 S -0.15207 0.70149 -0.69522 -0.54139 0.20614 77 C5 S -0.02907 0.08147 -0.02257 -0.02994 0.02424 78 C5 S 0.01825 -0.06754 0.02368 0.00989 -0.02556 79 C5 PX -0.02257 0.08718 -0.02725 0.02932 0.07162 80 C5 PY 0.00219 0.04712 0.13580 0.05916 -0.02693 81 C5 PZ 0.05798 -0.03039 -0.02159 0.09608 0.15643 82 C5 S 0.53634 -1.39109 0.34569 0.63938 -0.39095 83 C5 PX -0.11721 0.44994 -0.12779 0.20323 0.29022 84 C5 PY -0.03448 0.18055 0.50256 0.19593 -0.08157 85 C5 PZ 0.21356 -0.21475 -0.10351 0.25426 0.67981 86 C5 DXX -0.00182 0.00692 -0.00421 0.00142 0.00724 87 C5 DYY -0.00210 0.00474 0.00179 0.00194 -0.00101 88 C5 DZZ -0.00276 0.00767 -0.00106 -0.00791 -0.00305 89 C5 DXY 0.00202 -0.00366 0.00412 0.00373 -0.00314 90 C5 DXZ 0.00026 0.00198 -0.00081 0.00696 0.00148 91 C5 DYZ -0.00101 0.00022 -0.00025 -0.00091 -0.00090 92 H8 S 0.00099 0.00174 -0.00263 -0.02570 -0.01877 93 H8 S -0.48015 0.72924 -0.19473 -0.78640 -0.69033 94 H11 S 0.00291 -0.01932 0.01254 0.01686 -0.00649 95 H11 S -0.19072 0.76597 0.53253 0.20653 0.15502 96 H12 S -0.00286 0.01056 -0.00332 0.00977 0.01730 97 H12 S -0.16652 0.75592 -0.63754 0.01788 0.95309 98 Mg1 S 0.01193 0.01525 0.00967 -0.00597 0.00652 99 Mg1 S 0.01138 0.02901 0.03635 -0.03662 0.03069 100 Mg1 PX -0.04499 0.09099 -0.00380 0.00962 -0.00171 101 Mg1 PY -0.03812 -0.04740 -0.02219 0.02449 -0.01934 102 Mg1 PZ -0.19665 -0.03021 0.04585 0.08654 0.05374 103 Mg1 S 0.53618 0.77243 0.57556 -0.43543 0.43164 104 Mg1 PX 0.22175 -0.56066 0.02045 -0.03781 0.02139 105 Mg1 PY 0.10678 0.20319 -0.05363 -0.06575 0.03684 106 Mg1 PZ 1.02033 0.17767 -0.20634 -0.55128 -0.29835 107 Mg1 S -0.52129 -0.91842 -0.59904 0.56600 -0.49443 108 Mg1 PX -0.14329 0.85765 -0.02019 0.05550 -0.09914 109 Mg1 PY 0.12109 0.08018 0.53725 -0.23453 0.29180 110 Mg1 PZ -0.72501 -0.20781 -0.00447 0.68505 0.24404 111 Mg1 DXX 0.04191 0.12984 -0.01236 -0.06747 0.08227 112 Mg1 DYY 0.02621 -0.03138 0.02385 -0.03853 0.03978 113 Mg1 DZZ 0.05142 -0.00167 0.12363 0.04679 -0.07635 114 Mg1 DXY 0.01096 -0.00610 0.04531 0.11318 -0.12019 115 Mg1 DXZ 0.02934 -0.02973 0.01312 0.08893 0.04680 116 Mg1 DYZ 0.07078 0.01171 -0.08927 0.06398 -0.05535 117 Br1 S 0.00199 0.00171 0.00411 -0.00141 0.00183 118 Br1 S 0.00953 0.00788 0.02054 -0.00656 0.00859 119 Br1 PX 0.00031 -0.00642 0.00108 -0.00627 0.00778 120 Br1 PY 0.00578 0.00925 0.00299 -0.00169 0.00045 121 Br1 PZ -0.00719 -0.00067 0.00475 -0.00845 -0.00213 122 Br1 S -0.01844 -0.01658 -0.03633 0.01362 -0.01748 123 Br1 PX -0.00106 0.02197 -0.00359 0.02141 -0.02654 124 Br1 PY -0.01952 -0.03132 -0.00990 0.00565 -0.00131 125 Br1 PZ 0.02433 0.00222 -0.01617 0.02899 0.00735 126 Br1 S 0.05091 0.04385 0.10849 -0.03364 0.04608 127 Br1 PX 0.00192 -0.06377 0.00565 -0.05969 0.07231 128 Br1 PY 0.04452 0.07455 0.01246 -0.00971 -0.00810 129 Br1 PZ -0.05810 -0.00332 0.04363 -0.08790 -0.02443 130 Br1 S 0.03652 0.03889 0.01711 0.01445 -0.00427 131 Br1 PX 0.01710 -0.01731 0.04374 -0.02056 0.03870 132 Br1 PY 0.08730 0.10108 0.16355 -0.07233 0.11517 133 Br1 PZ -0.04232 -0.01291 0.00797 0.01369 0.01037 134 Br1 DXX 0.00539 0.00312 0.00503 0.00035 -0.00033 135 Br1 DYY -0.00427 -0.00891 -0.00879 0.00287 -0.00638 136 Br1 DZZ -0.00069 0.00605 0.00501 -0.00333 0.00700 137 Br1 DXY 0.00149 -0.00666 -0.00262 0.00574 -0.00914 138 Br1 DXZ 0.00351 0.00192 -0.00208 -0.00293 -0.00053 139 Br1 DYZ 0.02150 0.00519 -0.00732 -0.00449 -0.00387 140 Br1 DXX -0.00442 -0.00377 -0.01289 0.00463 -0.00583 141 Br1 DYY -0.00678 -0.00678 -0.01593 0.00452 -0.00673 142 Br1 DZZ -0.00663 -0.00250 -0.01317 0.00335 -0.00314 143 Br1 DXY 0.00078 -0.00232 -0.00068 0.00142 -0.00255 144 Br1 DXZ 0.00119 0.00072 -0.00075 -0.00116 -0.00032 145 Br1 DYZ 0.00740 0.00173 -0.00259 -0.00196 -0.00154 146 Br1 DXX -0.03453 -0.02070 -0.06189 0.01169 -0.01471 147 Br1 DYY -0.01431 0.00560 -0.03470 0.01119 -0.00488 148 Br1 DZZ -0.01655 -0.03097 -0.05997 0.02229 -0.03724 149 Br1 DXY -0.00615 0.01965 0.00569 -0.01263 0.02241 150 Br1 DXZ -0.00976 -0.00596 0.00628 0.00957 0.00253 151 Br1 DYZ -0.06063 -0.01446 0.02168 0.01618 0.01288 MO: 56 57 58 59 60 Eigenvalues: 0.31700 0.32063 0.33034 0.33585 0.34468 (ev): 8.62613 8.72489 8.98908 9.13894 9.37912 A A A A A 1 H1 S -0.02313 -0.00703 -0.02957 0.02349 0.00491 2 H1 S -0.57588 -0.40699 -0.40757 0.70193 -0.12672 3 C1 S 0.02164 0.00663 -0.01924 0.00289 -0.04442 4 C1 S -0.00787 -0.00611 -0.00162 -0.00091 0.01994 5 C1 PX 0.02622 -0.05115 -0.10025 0.04772 0.12599 6 C1 PY -0.11532 -0.04507 -0.00039 0.10937 0.01856 7 C1 PZ -0.12378 0.12153 0.17129 0.02259 0.02146 8 C1 S -0.42559 -0.06623 0.44252 -0.00514 0.87291 9 C1 PX 0.17137 -0.24217 -0.73085 0.36490 0.45081 10 C1 PY -0.64759 -0.31759 -0.03501 0.46147 0.01371 11 C1 PZ -0.55848 0.50006 0.74674 0.02072 -0.12737 12 C1 DXX 0.00112 0.00051 0.01209 0.00037 -0.00498 13 C1 DYY -0.00185 -0.00123 -0.00960 0.00688 -0.00156 14 C1 DZZ 0.00387 0.00257 -0.00731 -0.00449 -0.00539 15 C1 DXY -0.00520 -0.00219 -0.00084 0.00060 -0.00210 16 C1 DXZ 0.00077 -0.00155 -0.01140 0.00268 -0.00258 17 C1 DYZ 0.00403 -0.00388 -0.00131 0.00167 0.00627 18 H2 S 0.02342 0.00322 -0.04183 -0.00680 0.00829 19 H2 S 1.09482 -0.45845 -1.03422 -0.38420 -0.40249 20 H4 S -0.00277 0.00227 0.07932 -0.02015 -0.01054 21 H4 S -0.30383 0.62960 1.21018 -0.45686 -0.94670 22 C2 S -0.02239 0.01359 0.01544 0.01538 0.04745 23 C2 S 0.01592 0.00578 0.00230 -0.00236 -0.01639 24 C2 PX 0.00789 0.06630 -0.05096 0.01609 0.00022 25 C2 PY -0.00757 0.02165 0.02462 0.01163 0.04762 26 C2 PZ 0.00620 0.02968 0.04733 0.06063 0.11166 27 C2 S 0.38670 -0.41336 -0.37320 -0.26587 -0.98990 28 C2 PX 0.11306 0.51491 -0.11792 -0.09781 0.17645 29 C2 PY 0.04185 0.14646 0.29712 -0.07195 0.13065 30 C2 PZ 0.19931 -0.04042 0.00627 0.22865 0.53825 31 C2 DXX -0.00295 -0.00781 -0.01094 0.00555 -0.00213 32 C2 DYY 0.00214 -0.00008 0.00107 -0.00207 0.00160 33 C2 DZZ -0.00192 0.00967 0.01376 0.00414 0.00916 34 C2 DXY -0.00540 0.00106 0.00363 0.00212 -0.00106 35 C2 DXZ -0.00749 -0.00678 0.00594 -0.00107 -0.00725 36 C2 DYZ 0.00063 -0.00392 -0.00758 -0.00211 0.00547 37 H5 S -0.00161 0.02084 0.02484 0.01135 0.04681 38 H5 S -0.15293 0.32292 0.40402 0.40930 1.17868 39 C3 S -0.02259 -0.04993 0.06700 -0.04577 -0.00804 40 C3 S 0.01934 0.04007 -0.06330 0.04899 -0.01272 41 C3 PX -0.01276 0.00276 0.01755 -0.00773 0.06151 42 C3 PY -0.03244 0.01118 -0.02139 -0.00532 0.05870 43 C3 PZ 0.01213 0.06308 -0.02723 0.06635 0.05161 44 C3 S 0.49066 0.86294 -0.98454 0.73630 0.24925 45 C3 PX -0.19595 0.39167 0.20955 -0.14376 0.18913 46 C3 PY -0.14553 0.19576 -0.26644 -0.13209 0.51447 47 C3 PZ 0.11265 0.14572 -0.04779 0.28636 0.07611 48 C3 DXX 0.00555 -0.00220 0.01334 -0.00397 0.00328 49 C3 DYY -0.00026 -0.00226 -0.00047 0.00619 -0.00239 50 C3 DZZ -0.00744 -0.00449 -0.00164 -0.00969 -0.00326 51 C3 DXY 0.00102 -0.00154 -0.00617 -0.00531 0.01243 52 C3 DXZ 0.00036 0.00907 0.00474 -0.00394 0.00859 53 C3 DYZ -0.00394 0.00482 -0.00880 0.00011 0.00559 54 H3 S -0.02969 -0.00140 -0.02726 -0.03451 0.00344 55 H3 S -0.29661 -0.68609 0.50678 -0.77879 -0.39008 56 H7 S 0.01323 0.00747 -0.01092 0.02304 0.01062 57 H7 S -0.32096 -0.11606 0.22289 -0.34832 0.46556 58 C4 S -0.06786 -0.02262 -0.07514 -0.01642 -0.02466 59 C4 S 0.04860 0.01649 0.04971 0.01194 0.01666 60 C4 PX -0.03908 -0.03872 0.05216 -0.04127 -0.04388 61 C4 PY 0.09666 -0.03364 0.04519 0.09199 -0.10635 62 C4 PZ -0.02190 -0.01556 -0.01191 0.06046 -0.13263 63 C4 S 1.30713 0.41636 1.49815 0.32359 0.44795 64 C4 PX -0.39114 -0.32691 0.26824 -0.13914 -0.38170 65 C4 PY 0.49601 -0.58713 0.33152 0.61852 -0.65560 66 C4 PZ -0.31083 0.21636 -0.07080 0.37558 -0.63745 67 C4 DXX -0.00680 0.00425 -0.00492 0.00349 -0.00642 68 C4 DYY -0.00323 -0.00403 -0.00003 -0.00068 0.00485 69 C4 DZZ 0.00239 -0.00207 -0.00280 -0.00332 -0.00337 70 C4 DXY -0.00657 -0.00972 0.00482 0.00639 0.00541 71 C4 DXZ -0.00052 0.00734 -0.00579 0.01277 0.00007 72 C4 DYZ -0.00519 0.01023 -0.00227 -0.00297 -0.00049 73 H9 S 0.00471 0.02129 -0.01563 -0.01519 -0.00962 74 H9 S -0.62589 -0.10972 -0.61444 0.38875 -1.07526 75 H10 S -0.02633 -0.00127 -0.00383 -0.00600 0.03929 76 H10 S -1.08744 0.31841 -0.95017 -0.73896 0.71516 77 C5 S 0.06427 0.03136 0.02080 0.03595 0.01522 78 C5 S -0.03248 -0.00734 -0.00440 -0.02030 0.00369 79 C5 PX 0.03920 -0.11648 0.03736 -0.01793 0.04051 80 C5 PY 0.04773 0.16402 -0.05788 -0.12072 -0.07185 81 C5 PZ 0.06894 -0.04715 -0.01873 -0.16149 0.07223 82 C5 S -1.23204 -0.72611 -0.39878 -0.66818 -0.38479 83 C5 PX 0.04526 -0.79725 0.13716 -0.25095 0.07133 84 C5 PY 0.03686 0.89588 -0.41222 -0.74039 -0.18603 85 C5 PZ 0.48823 -0.22785 0.06894 -0.86231 0.58576 86 C5 DXX 0.00583 -0.00630 0.00950 0.00224 -0.00042 87 C5 DYY 0.00552 0.00564 -0.00235 -0.00442 -0.00166 88 C5 DZZ 0.00113 0.00251 -0.00168 0.00971 0.00516 89 C5 DXY 0.00518 0.00497 0.00008 0.00823 -0.00913 90 C5 DXZ -0.00226 -0.00889 0.00149 0.00060 -0.00978 91 C5 DYZ -0.00627 0.00683 -0.00400 0.00001 -0.00230 92 H8 S -0.01685 0.01866 -0.01967 0.04127 0.00672 93 H8 S -0.12233 0.29963 0.20567 1.50447 -0.34894 94 H11 S 0.01113 0.03243 -0.01781 -0.02411 -0.02136 95 H11 S 0.71663 1.17753 -0.28007 -0.72773 -0.18265 96 H12 S -0.00583 -0.06283 0.03389 -0.02672 0.00709 97 H12 S 0.67703 -1.17028 0.58502 -0.05621 0.66755 98 Mg1 S 0.00387 0.00039 0.00070 -0.00054 -0.00458 99 Mg1 S -0.04797 -0.01717 -0.01943 -0.00545 0.00861 100 Mg1 PX 0.03307 0.01803 -0.02184 0.05760 -0.00722 101 Mg1 PY -0.02086 -0.00497 0.00493 -0.01490 0.01636 102 Mg1 PZ -0.02662 0.01759 -0.01142 0.04057 0.05572 103 Mg1 S -0.08270 -0.06351 -0.07766 -0.05759 -0.14762 104 Mg1 PX -0.12380 -0.09375 0.18857 -0.31647 -0.01312 105 Mg1 PY 0.20632 0.08672 0.00284 0.03715 -0.16065 106 Mg1 PZ 0.13207 -0.12624 0.03451 -0.26317 -0.35132 107 Mg1 S 0.35814 0.06985 0.07968 0.22714 0.04612 108 Mg1 PX -0.16402 -0.04001 -0.32927 0.12077 0.12995 109 Mg1 PY -0.22244 -0.05297 0.14411 -0.11266 -0.03460 110 Mg1 PZ -0.13297 0.19213 0.06670 0.29341 0.28793 111 Mg1 DXX -0.28851 -0.07291 -0.09278 -0.13061 -0.03531 112 Mg1 DYY 0.01101 0.02132 -0.01144 0.07863 -0.07637 113 Mg1 DZZ 0.23655 -0.00286 0.09973 0.09550 0.10682 114 Mg1 DXY 0.04419 -0.12773 0.07010 -0.04063 0.01010 115 Mg1 DXZ 0.06054 -0.17081 -0.01732 0.13414 -0.22486 116 Mg1 DYZ 0.03503 0.08758 0.12347 -0.02798 -0.06853 117 Br1 S 0.00141 -0.00003 0.00160 0.00054 -0.00161 118 Br1 S 0.00745 0.00015 0.00977 0.00286 -0.00746 119 Br1 PX 0.00582 0.00672 0.00415 0.00199 -0.00415 120 Br1 PY 0.00063 -0.00098 -0.00390 -0.00092 0.00249 121 Br1 PZ 0.00202 -0.00496 -0.00539 -0.00399 -0.00007 122 Br1 S -0.01151 0.00088 -0.00999 -0.00454 0.01565 123 Br1 PX -0.01977 -0.02293 -0.01423 -0.00662 0.01413 124 Br1 PY -0.00200 0.00337 0.01346 0.00316 -0.00870 125 Br1 PZ -0.00699 0.01701 0.01840 0.01375 0.00049 126 Br1 S 0.04009 0.00073 0.05297 0.01161 -0.04044 127 Br1 PX 0.04993 0.06323 0.04302 0.00916 -0.03675 128 Br1 PY -0.00217 -0.01006 -0.04431 -0.01032 0.03577 129 Br1 PZ 0.02461 -0.05029 -0.05025 -0.04485 -0.01347 130 Br1 S 0.05179 0.02433 0.09357 0.01293 0.02465 131 Br1 PX 0.05346 0.01819 -0.00900 0.07251 -0.04418 132 Br1 PY 0.09225 -0.00671 0.03672 0.04450 -0.13972 133 Br1 PZ -0.03191 0.00436 -0.02292 0.02304 0.08786 134 Br1 DXX 0.00443 -0.00239 0.00337 -0.00164 -0.00068 135 Br1 DYY -0.00117 0.00273 0.00191 0.00177 0.00152 136 Br1 DZZ -0.00260 -0.00023 -0.00387 -0.00008 -0.00109 137 Br1 DXY -0.01000 -0.00860 0.00322 -0.01340 0.00633 138 Br1 DXZ 0.00077 0.00482 0.00144 -0.00134 -0.00009 139 Br1 DYZ 0.00305 0.00072 0.00660 -0.00404 -0.01607 140 Br1 DXX -0.00393 -0.00112 -0.00711 -0.00335 0.00479 141 Br1 DYY -0.00511 0.00028 -0.00797 -0.00138 0.00384 142 Br1 DZZ -0.00718 -0.00040 -0.00997 -0.00319 0.00458 143 Br1 DXY -0.00355 -0.00283 0.00079 -0.00451 0.00184 144 Br1 DXZ 0.00018 0.00189 0.00052 -0.00072 0.00035 145 Br1 DYZ 0.00086 0.00004 0.00206 -0.00171 -0.00531 146 Br1 DXX -0.03303 0.00450 -0.04254 -0.00397 0.01379 147 Br1 DYY -0.02175 -0.00756 -0.03552 -0.02020 0.01901 148 Br1 DZZ -0.00671 -0.00165 -0.01860 -0.00616 0.01549 149 Br1 DXY 0.02976 0.02434 -0.00779 0.03898 -0.01633 150 Br1 DXZ -0.00168 -0.01569 -0.00437 0.00580 -0.00234 151 Br1 DYZ -0.00779 -0.00059 -0.01798 0.01449 0.04662 MO: 61 62 63 64 65 Eigenvalues: 0.35078 0.36315 0.37622 0.40111 0.40230 (ev): 9.54514 9.88189 10.23734 10.91487 10.94712 A A A A A 1 H1 S 0.06555 0.03423 -0.00590 0.00008 0.02997 2 H1 S 0.78081 0.38584 -0.17444 0.11956 -0.03286 3 C1 S -0.03208 0.00583 0.00385 -0.02082 -0.02110 4 C1 S 0.01649 -0.02739 -0.02262 -0.02223 0.05107 5 C1 PX 0.01688 0.05246 -0.10130 0.04528 -0.03247 6 C1 PY 0.12586 0.04141 -0.03100 0.04563 0.04904 7 C1 PZ 0.03908 0.02677 -0.07848 -0.07953 0.02230 8 C1 S 0.68674 0.04838 -0.03256 0.58325 0.27723 9 C1 PX 0.16182 0.18760 -0.57361 -0.40409 -0.00581 10 C1 PY 0.85317 0.18260 -0.09467 0.21358 0.07472 11 C1 PZ 0.23824 -0.01301 -0.67723 -0.59282 0.14912 12 C1 DXX -0.00586 0.00051 -0.00108 -0.00728 -0.01043 13 C1 DYY 0.00996 0.01290 0.00077 -0.00564 0.01015 14 C1 DZZ -0.00750 -0.01326 -0.00051 0.00850 0.00748 15 C1 DXY 0.00827 -0.00899 -0.00203 0.00853 0.00074 16 C1 DXZ 0.00238 -0.00408 -0.01034 -0.00888 0.00292 17 C1 DYZ -0.00332 -0.00194 0.00727 -0.00433 -0.00474 18 H2 S -0.03346 -0.05353 0.01187 0.04508 0.02360 19 H2 S -0.96608 -0.21508 0.85972 0.47313 -0.43783 20 H4 S -0.02395 0.00347 0.01231 0.00108 -0.03471 21 H4 S -0.50209 -0.16467 0.41340 -0.33336 -0.18795 22 C2 S 0.00895 0.00279 0.05703 0.08663 -0.00074 23 C2 S -0.03656 0.02829 -0.04084 -0.04441 0.06825 24 C2 PX -0.03452 0.01751 -0.03597 0.04424 0.00703 25 C2 PY -0.03942 0.06491 0.09550 0.06509 0.07088 26 C2 PZ -0.07487 0.09894 0.09136 -0.05190 -0.03234 27 C2 S 0.15373 -0.34911 -1.08433 -1.84361 -0.20340 28 C2 PX -0.50552 -0.10045 -0.36778 0.33523 0.09187 29 C2 PY -0.16170 0.35587 0.66502 0.70723 -0.11977 30 C2 PZ -0.44734 0.64766 0.49791 -0.45249 -0.19342 31 C2 DXX 0.01332 -0.00001 0.00381 0.00984 0.02235 32 C2 DYY -0.00809 -0.00376 -0.00081 -0.00042 -0.02301 33 C2 DZZ -0.00267 0.00347 0.00090 -0.00966 0.00370 34 C2 DXY 0.00873 0.01545 -0.00598 0.00713 -0.01009 35 C2 DXZ 0.00509 0.00914 0.00202 -0.01274 -0.00138 36 C2 DYZ -0.00278 0.00214 -0.00465 -0.01171 -0.00231 37 H5 S -0.00634 0.01660 0.00174 -0.07432 -0.02228 38 H5 S -0.66162 0.95623 1.32905 0.39524 -0.40694 39 C3 S -0.02021 0.01387 -0.01739 -0.03251 -0.03561 40 C3 S 0.05873 -0.01059 0.01517 0.02723 0.03728 41 C3 PX 0.00463 -0.03399 -0.01812 0.18590 -0.01519 42 C3 PY 0.00039 -0.19628 -0.00055 -0.03865 0.10142 43 C3 PZ -0.02413 -0.10028 0.05851 -0.07275 -0.05712 44 C3 S 0.17690 -0.35595 0.30555 0.56006 0.83163 45 C3 PX -0.28870 -0.06210 -0.04781 1.19918 -0.45354 46 C3 PY -0.20476 -0.94549 -0.39309 -0.37279 0.41395 47 C3 PZ 0.31651 -0.76934 0.34890 -0.35399 -0.08951 48 C3 DXX -0.00610 0.00273 -0.00459 -0.00991 0.00105 49 C3 DYY -0.00943 -0.01117 -0.00264 0.00265 0.00588 50 C3 DZZ 0.01953 0.00356 0.00508 0.00494 0.00728 51 C3 DXY -0.00455 0.00303 0.00758 -0.00858 0.00702 52 C3 DXZ 0.00134 0.00358 0.00783 0.00413 -0.00132 53 C3 DYZ -0.00186 0.00816 -0.00748 -0.00266 -0.00568 54 H3 S 0.05811 0.04191 0.00411 0.01010 0.01083 55 H3 S -0.17882 1.33332 -0.36474 0.28627 -0.33986 56 H7 S -0.04796 -0.04585 -0.02401 -0.00593 0.02013 57 H7 S -0.43906 -1.09293 -0.43597 -0.33503 0.13006 58 C4 S -0.00980 -0.00525 0.02075 -0.00434 0.03771 59 C4 S 0.00386 0.00854 -0.02516 -0.01307 -0.00890 60 C4 PX -0.00849 -0.02359 0.03935 0.06278 0.00776 61 C4 PY -0.01483 -0.00479 -0.05614 0.03752 0.03763 62 C4 PZ -0.09891 0.06038 -0.03921 0.04531 -0.10450 63 C4 S 0.33986 -0.00108 -0.34057 0.26862 -0.80296 64 C4 PX 0.09964 -0.07150 0.58748 0.44589 -0.28897 65 C4 PY 0.02415 -0.11257 -0.18696 0.02354 0.35142 66 C4 PZ -0.78426 0.50288 -0.46634 0.53186 -0.74857 67 C4 DXX 0.00959 -0.01131 0.00848 0.01336 0.00674 68 C4 DYY -0.00742 0.01513 0.00181 -0.00513 -0.00397 69 C4 DZZ -0.00198 -0.00190 -0.01053 -0.00687 -0.00244 70 C4 DXY -0.00913 -0.01706 0.00006 0.00154 -0.00259 71 C4 DXZ -0.00930 -0.00982 -0.00234 -0.00938 0.00217 72 C4 DYZ -0.00565 0.00486 -0.00566 0.00579 -0.00648 73 H9 S -0.03670 0.00421 -0.06926 -0.00401 -0.02631 74 H9 S -0.97532 0.48140 -0.42183 0.46502 -0.53283 75 H10 S -0.04012 0.04923 0.00708 -0.01453 -0.02117 76 H10 S -0.20644 0.36186 0.43003 -0.14938 -0.16441 77 C5 S 0.01564 0.00773 -0.00007 0.00713 -0.02347 78 C5 S -0.00089 -0.01557 -0.01516 0.02685 0.01637 79 C5 PX 0.07092 -0.03894 0.05577 0.15293 0.02438 80 C5 PY 0.11344 0.01234 0.04742 -0.03022 -0.01013 81 C5 PZ 0.00951 0.07726 -0.09266 0.02346 -0.00849 82 C5 S -0.27132 -0.11164 0.14187 -0.38138 0.43181 83 C5 PX 0.32747 -0.23801 0.39807 0.35519 0.42838 84 C5 PY 0.59234 0.18186 0.40077 -0.09792 -0.01045 85 C5 PZ 0.29966 0.30074 -0.39833 -0.11797 0.07871 86 C5 DXX 0.00019 0.00336 -0.00148 -0.00576 -0.01148 87 C5 DYY 0.00860 0.00494 0.00223 0.00753 0.00469 88 C5 DZZ 0.00068 -0.01187 0.00284 0.00378 0.00598 89 C5 DXY -0.00105 0.00608 -0.00527 0.00760 -0.00371 90 C5 DXZ -0.00322 0.00148 -0.00251 0.00095 0.00126 91 C5 DYZ -0.00377 0.00022 0.00281 0.00483 -0.00488 92 H8 S -0.01978 -0.04405 0.01938 0.02057 0.01512 93 H8 S -0.31250 -0.47944 0.44209 0.17490 -0.15665 94 H11 S 0.03442 0.03211 0.01021 0.02801 0.01846 95 H11 S 0.94441 0.28913 0.41363 0.07041 -0.10369 96 H12 S -0.00405 -0.00431 -0.00392 -0.02210 0.00084 97 H12 S 0.14669 -0.02680 -0.13287 0.61890 0.10143 98 Mg1 S -0.00867 0.00672 0.00132 -0.00007 -0.00358 99 Mg1 S -0.03824 0.03533 0.03393 -0.00082 0.03334 100 Mg1 PX 0.03127 0.04409 -0.04428 0.02400 -0.02720 101 Mg1 PY 0.01851 -0.04349 0.00628 0.03271 -0.13341 102 Mg1 PZ -0.02034 0.02186 0.00419 -0.01553 0.02592 103 Mg1 S -0.56870 0.47685 0.23150 -0.02171 0.03886 104 Mg1 PX -0.13817 -0.27273 0.29082 -0.17502 0.25411 105 Mg1 PY -0.14334 0.33412 -0.00987 -0.21802 1.23796 106 Mg1 PZ 0.13515 -0.16781 -0.06902 0.13087 -0.21462 107 Mg1 S 0.66766 -0.51325 -0.56225 -0.47231 1.09846 108 Mg1 PX -0.05880 0.42984 -0.06373 0.14153 -0.18198 109 Mg1 PY -0.47207 0.24569 0.43772 0.30727 -0.67126 110 Mg1 PZ 0.04012 -0.00519 0.01986 -0.06843 0.18662 111 Mg1 DXX 0.02772 -0.19001 0.23041 0.11080 -0.25083 112 Mg1 DYY -0.06715 0.17934 -0.03496 0.03742 0.69571 113 Mg1 DZZ -0.00681 0.03883 -0.18314 -0.14254 -0.34716 114 Mg1 DXY -0.16691 -0.12063 0.18943 -0.27235 0.14514 115 Mg1 DXZ 0.32656 0.07924 0.41303 -0.23798 -0.11218 116 Mg1 DYZ 0.08126 -0.17319 -0.02202 0.42319 0.06524 117 Br1 S -0.00492 0.00454 0.00277 0.00107 0.00536 118 Br1 S -0.02595 0.02313 0.01721 0.01359 0.01229 119 Br1 PX 0.00477 -0.00538 -0.00370 0.00062 -0.00207 120 Br1 PY 0.00585 -0.00696 -0.00880 -0.00538 -0.02719 121 Br1 PZ -0.00522 0.00553 -0.00237 -0.00705 -0.00426 122 Br1 S 0.04142 -0.04021 -0.01732 0.00937 -0.08321 123 Br1 PX -0.01629 0.01881 0.01249 -0.00196 0.00735 124 Br1 PY -0.02049 0.02430 0.03043 0.01826 0.09460 125 Br1 PZ 0.01787 -0.01890 0.00811 0.02397 0.01442 126 Br1 S -0.12149 0.10688 0.08171 0.06924 0.03159 127 Br1 PX 0.04539 -0.07550 -0.02680 -0.00166 -0.03936 128 Br1 PY 0.08754 -0.09860 -0.10416 -0.03998 -0.36930 129 Br1 PZ -0.05115 0.05418 -0.02191 -0.06026 -0.02918 130 Br1 S -0.04505 -0.00011 0.14851 0.43085 -0.84007 131 Br1 PX -0.01725 0.18873 -0.05867 0.02843 0.28439 132 Br1 PY -0.37835 0.40501 0.15831 -0.25023 1.44966 133 Br1 PZ 0.01773 -0.02077 -0.02404 -0.06354 -0.20594 134 Br1 DXX -0.01183 0.00422 0.00410 -0.01283 0.02570 135 Br1 DYY 0.02019 -0.01400 -0.00649 0.02628 -0.06012 136 Br1 DZZ -0.00950 0.01039 0.00422 -0.00942 0.02719 137 Br1 DXY -0.00623 -0.02222 0.01549 -0.00630 -0.02404 138 Br1 DXZ -0.00233 -0.00085 -0.00959 0.01325 0.00828 139 Br1 DYZ 0.00683 -0.00716 0.00703 0.02003 0.02533 140 Br1 DXX 0.01924 -0.01882 -0.01631 -0.02213 0.00493 141 Br1 DYY 0.02554 -0.02029 -0.01860 -0.01237 -0.00626 142 Br1 DZZ 0.02012 -0.01715 -0.01551 -0.02033 0.00519 143 Br1 DXY -0.00285 -0.00610 0.00556 -0.00276 -0.00385 144 Br1 DXZ -0.00122 -0.00063 -0.00420 0.00529 0.00248 145 Br1 DYZ 0.00301 -0.00313 0.00218 0.00689 0.00539 146 Br1 DXX 0.10443 -0.07147 -0.07006 -0.03622 -0.03087 147 Br1 DYY 0.04163 -0.05032 -0.04676 -0.13096 0.10638 148 Br1 DZZ 0.09684 -0.08708 -0.07550 -0.05105 -0.03368 149 Br1 DXY 0.02383 0.05686 -0.04866 0.02376 0.04333 150 Br1 DXZ 0.00974 0.00478 0.03522 -0.04583 -0.02285 151 Br1 DYZ -0.02501 0.02621 -0.01969 -0.06191 -0.05495 MO: 66 67 68 69 70 Eigenvalues: 0.43253 0.43957 0.45575 0.46205 0.47695 (ev): 11.76982 11.96126 12.40152 12.57296 12.97846 A A A A A 1 H1 S 0.01890 -0.05464 -0.04895 -0.00568 -0.04190 2 H1 S -0.01382 0.95908 -0.39193 -0.19089 0.09920 3 C1 S 0.01781 0.03401 0.04420 0.00310 0.01739 4 C1 S 0.00502 0.04465 -0.01778 -0.00493 0.06580 5 C1 PX -0.10129 -0.01045 0.13686 -0.05107 -0.02801 6 C1 PY -0.01308 0.22051 -0.08007 -0.02537 0.08217 7 C1 PZ 0.07543 -0.04871 0.03705 0.01344 -0.01236 8 C1 S -0.65356 -0.97046 -0.82649 -0.18006 -0.72200 9 C1 PX -0.12954 0.27194 1.29146 -0.34684 0.58179 10 C1 PY -0.20268 0.28415 -0.86536 -0.19080 -0.36665 11 C1 PZ 0.17948 0.04362 0.68353 0.06075 -0.03224 12 C1 DXX -0.01723 0.02051 0.00992 -0.00530 0.00738 13 C1 DYY 0.00918 -0.01329 -0.00175 -0.00109 -0.00132 14 C1 DZZ 0.00439 0.00722 -0.00675 0.00357 0.00489 15 C1 DXY -0.00254 -0.00523 -0.01877 -0.00085 -0.01143 16 C1 DXZ 0.00473 0.00022 0.01445 -0.00156 0.00753 17 C1 DYZ 0.00100 0.00670 -0.01485 -0.00210 0.00333 18 H2 S 0.02615 0.00861 -0.06917 0.00910 0.02724 19 H2 S 0.05115 0.08568 -0.25132 0.17366 0.15526 20 H4 S -0.05336 0.04112 -0.05256 0.00754 -0.03921 21 H4 S 0.65691 0.04981 -0.52564 0.50153 -0.20744 22 C2 S 0.01348 -0.02757 -0.06181 0.01443 -0.05044 23 C2 S -0.07036 -0.01652 0.01571 -0.02398 0.01405 24 C2 PX 0.03108 0.01375 0.22142 0.02581 -0.03924 25 C2 PY -0.01932 -0.05113 -0.08995 -0.00026 0.00485 26 C2 PZ 0.05632 0.04734 0.15030 -0.00205 0.20214 27 C2 S 0.18521 0.80763 1.56258 -0.29601 1.21141 28 C2 PX 0.26860 -0.01304 0.96068 0.38212 -0.04566 29 C2 PY -0.01956 0.00737 -0.43203 0.25110 0.07117 30 C2 PZ 0.52743 0.24998 0.71190 0.01693 1.07343 31 C2 DXX 0.00698 -0.00058 0.00805 -0.00068 0.01865 32 C2 DYY 0.00269 -0.00187 -0.00426 -0.00369 0.00151 33 C2 DZZ -0.01163 0.00201 0.00423 -0.00208 -0.00816 34 C2 DXY -0.00002 -0.01448 -0.00036 0.00629 -0.00828 35 C2 DXZ 0.00382 0.01242 -0.00786 -0.00583 0.00304 36 C2 DYZ 0.00685 -0.01272 -0.00870 -0.00821 -0.02249 37 H5 S 0.00930 -0.01638 -0.00126 -0.03092 -0.06494 38 H5 S 0.63096 0.01322 0.12156 0.24978 0.61730 39 C3 S -0.05490 0.00061 0.03641 -0.02634 0.02130 40 C3 S 0.00530 -0.01144 0.01011 0.02758 0.02744 41 C3 PX -0.12224 -0.05507 0.16624 0.00089 -0.06124 42 C3 PY 0.01352 -0.11133 -0.02216 0.18370 0.06028 43 C3 PZ -0.10955 0.04232 0.04164 -0.08934 -0.05498 44 C3 S 1.32874 -0.01446 -0.95957 0.54690 -0.55754 45 C3 PX -1.12759 -0.21904 0.32198 -0.03753 -1.05045 46 C3 PY 0.15800 -0.50818 -0.26607 0.73974 0.00126 47 C3 PZ -0.57597 0.31755 0.26978 -0.63729 -0.36385 48 C3 DXX -0.00681 -0.00171 0.00637 0.01046 0.01673 49 C3 DYY 0.00560 -0.00341 -0.00107 -0.01291 -0.00540 50 C3 DZZ -0.00054 -0.00128 -0.00187 0.00998 -0.00222 51 C3 DXY 0.00252 0.00583 -0.00732 -0.00575 0.00742 52 C3 DXZ -0.00326 -0.00099 0.01106 0.00673 -0.01137 53 C3 DYZ -0.00001 -0.00598 -0.00300 0.01222 0.00549 54 H3 S -0.00452 -0.01838 -0.00853 0.05209 0.01910 55 H3 S 0.23918 -0.09150 0.00555 0.31296 0.46995 56 H7 S 0.01881 -0.02022 -0.00932 -0.03560 -0.01808 57 H7 S -0.36640 -0.67974 0.12644 0.72869 0.14324 58 C4 S 0.07705 0.02517 -0.00623 0.06023 -0.02013 59 C4 S -0.01193 -0.03836 0.03517 -0.01930 0.01906 60 C4 PX 0.06603 0.06474 0.25136 0.03455 -0.19205 61 C4 PY 0.17974 -0.05616 0.00869 -0.01722 0.02159 62 C4 PZ -0.13785 -0.03627 -0.02632 -0.02750 0.03793 63 C4 S -1.93121 -0.55027 -0.20540 -1.52712 0.35120 64 C4 PX -0.00552 0.62785 1.40137 -0.56594 -0.75186 65 C4 PY 1.21807 -0.14032 -0.06825 -0.28843 0.42577 66 C4 PZ -0.94770 -0.15168 -0.10034 -0.25974 -0.13001 67 C4 DXX 0.00120 -0.00827 -0.01047 -0.00647 -0.00446 68 C4 DYY -0.00558 0.00377 0.00463 0.01286 0.00138 69 C4 DZZ -0.00029 -0.00279 0.00289 -0.00837 0.00195 70 C4 DXY -0.01099 -0.00206 0.00985 -0.01304 -0.00482 71 C4 DXZ 0.00533 -0.00169 -0.00775 0.01312 0.00451 72 C4 DYZ -0.01015 -0.00217 0.00544 0.00388 -0.00640 73 H9 S -0.01929 0.00211 0.01234 -0.03687 -0.01860 74 H9 S -0.07877 0.00574 -0.12419 0.19367 -0.11546 75 H10 S -0.05141 0.01879 0.02474 0.05834 -0.01224 76 H10 S -0.62919 0.43413 -0.10989 1.11305 -0.46677 77 C5 S -0.04116 -0.01220 -0.03170 -0.02548 0.01926 78 C5 S -0.00487 -0.02266 0.01021 -0.01131 -0.03157 79 C5 PX 0.04501 0.00968 0.05961 -0.06212 -0.11608 80 C5 PY 0.04707 0.03477 0.03165 -0.09619 0.03005 81 C5 PZ -0.02605 -0.02254 -0.05857 0.03713 0.00179 82 C5 S 0.96315 0.43212 0.77944 0.44395 -0.19229 83 C5 PX 1.10144 0.36730 0.81972 0.20947 -0.56667 84 C5 PY 0.08450 0.39368 0.38230 -0.08593 -0.30806 85 C5 PZ -0.27272 -0.28111 -0.57258 0.06275 0.38901 86 C5 DXX -0.02142 -0.00161 0.00309 -0.02063 0.01651 87 C5 DYY 0.01090 0.00167 0.00233 0.00227 -0.00922 88 C5 DZZ 0.00829 -0.00374 -0.00284 0.00435 -0.00619 89 C5 DXY -0.00091 -0.00729 -0.01279 -0.00613 0.00499 90 C5 DXZ 0.01343 0.00522 0.01462 -0.00066 -0.00767 91 C5 DYZ -0.00975 0.00438 0.00949 0.00123 -0.01394 92 H8 S 0.03635 0.00342 0.01648 0.03395 -0.05553 93 H8 S -0.01300 0.07250 0.25423 -0.15907 -0.21853 94 H11 S 0.04963 0.02135 0.01572 0.01514 -0.05221 95 H11 S 0.06979 0.31511 0.18371 -0.41255 -0.17773 96 H12 S 0.02157 0.01787 0.07624 -0.01624 0.00947 97 H12 S 0.14281 -0.15623 0.01096 0.01318 -0.21075 98 Mg1 S 0.00265 -0.00011 -0.00248 0.00309 0.00150 99 Mg1 S -0.00911 0.00792 -0.01349 0.02339 -0.05735 100 Mg1 PX 0.00670 0.00510 -0.01572 -0.01195 0.00519 101 Mg1 PY 0.03042 -0.01061 -0.02415 0.00620 -0.02877 102 Mg1 PZ -0.00068 0.00703 0.00995 0.01439 0.04365 103 Mg1 S 0.05962 0.03890 -0.17104 0.25982 -0.21637 104 Mg1 PX -0.09354 -0.03257 0.01124 -0.04149 -0.02574 105 Mg1 PY -0.42547 0.08148 0.23375 -0.14158 0.09061 106 Mg1 PZ -0.02332 -0.05066 -0.11833 -0.04684 -0.29676 107 Mg1 S -0.58533 -0.28993 0.30042 -0.94411 -0.11435 108 Mg1 PX -0.03684 0.11638 -0.01272 0.26205 -0.09113 109 Mg1 PY 0.23670 0.07408 -0.20716 0.32433 -0.27372 110 Mg1 PZ 0.05389 -0.00204 0.07886 -0.03846 0.18361 111 Mg1 DXX 0.13942 -0.21107 0.01569 -0.47597 0.43799 112 Mg1 DYY -0.28241 -0.24770 0.02571 -0.11797 -0.23765 113 Mg1 DZZ 0.09295 0.39841 -0.10210 0.51345 -0.41154 114 Mg1 DXY -0.27193 0.51785 -0.07802 -0.21178 -0.04790 115 Mg1 DXZ -0.30123 -0.34631 0.20344 0.45342 0.08414 116 Mg1 DYZ -0.12983 0.41084 0.12362 0.38328 0.65497 117 Br1 S 0.00023 0.00025 -0.00002 0.00057 0.00143 118 Br1 S 0.01287 0.00301 -0.00208 0.01069 0.01916 119 Br1 PX 0.00830 -0.01061 -0.00087 -0.01108 0.00733 120 Br1 PY 0.00882 0.00402 0.00257 0.01012 0.01786 121 Br1 PZ -0.00173 -0.00270 -0.00379 -0.00224 -0.01254 122 Br1 S 0.02571 0.00240 -0.00399 0.01385 0.01630 123 Br1 PX -0.02854 0.03617 0.00312 0.03852 -0.02540 124 Br1 PY -0.03068 -0.01375 -0.00878 -0.03510 -0.06171 125 Br1 PZ 0.00624 0.00910 0.01295 0.00747 0.04288 126 Br1 S 0.07851 0.02540 -0.00518 0.07010 0.12300 127 Br1 PX 0.08973 -0.09313 -0.01720 -0.13914 0.08978 128 Br1 PY 0.12085 0.03977 0.02320 0.12929 0.21272 129 Br1 PZ -0.03599 -0.01841 -0.03546 -0.01064 -0.11728 130 Br1 S 0.68805 0.12321 -0.08464 0.47188 0.76220 131 Br1 PX -0.10271 -0.13756 0.06723 0.15905 -0.17039 132 Br1 PY -0.55022 -0.07580 0.03980 -0.43253 -0.49965 133 Br1 PZ 0.18129 -0.06296 -0.03280 -0.07075 -0.07130 134 Br1 DXX -0.01435 0.02160 -0.00161 0.00034 -0.01010 135 Br1 DYY 0.02487 -0.00626 -0.00065 0.02663 0.02157 136 Br1 DZZ -0.00437 -0.01392 0.00166 -0.02240 -0.00422 137 Br1 DXY -0.00089 0.03454 -0.00884 -0.01699 0.01370 138 Br1 DXZ 0.00334 0.00612 -0.00095 -0.00233 0.00754 139 Br1 DYZ -0.02426 0.01277 0.01116 0.01798 0.03822 140 Br1 DXX -0.02287 0.00622 0.00354 -0.01094 -0.02606 141 Br1 DYY -0.01642 -0.00615 0.00433 -0.00858 -0.02005 142 Br1 DZZ -0.01901 -0.00780 0.00503 -0.02127 -0.02171 143 Br1 DXY -0.00193 0.01084 -0.00299 -0.00699 0.00329 144 Br1 DXZ 0.00212 0.00302 -0.00084 -0.00172 0.00279 145 Br1 DYZ -0.00714 0.00398 0.00359 0.00666 0.01352 146 Br1 DXX -0.04351 -0.08782 0.02348 -0.07245 -0.05796 147 Br1 DYY -0.11717 0.02041 0.01773 -0.10950 -0.12479 148 Br1 DZZ -0.07777 0.03637 0.01057 0.01693 -0.09256 149 Br1 DXY 0.01394 -0.10142 0.02809 0.06353 -0.03437 150 Br1 DXZ -0.01702 -0.02554 0.00646 0.01339 -0.02567 151 Br1 DYZ 0.06802 -0.03791 -0.03394 -0.06130 -0.12626 MO: 71 72 73 74 75 Eigenvalues: 0.51438 0.53848 0.54656 0.55978 0.56362 (ev): 13.99698 14.65275 14.87260 15.23229 15.33696 A A A A A 1 H1 S -0.03547 -0.00556 -0.00467 0.06265 -0.01181 2 H1 S -0.03973 -0.05561 -0.06029 -0.21059 -0.09971 3 C1 S 0.01349 -0.00351 -0.00159 -0.02250 0.00189 4 C1 S 0.05292 0.01524 -0.00640 0.04700 0.00661 5 C1 PX -0.01571 0.01492 0.02988 0.02498 -0.00283 6 C1 PY 0.06843 0.08696 -0.00499 -0.01791 0.03242 7 C1 PZ 0.06536 -0.05005 -0.02547 -0.01083 0.01101 8 C1 S -0.68294 0.17970 0.15568 0.57254 0.03082 9 C1 PX 0.28931 -0.52694 0.07525 0.03628 -0.01303 10 C1 PY -0.37825 -0.18569 0.00208 0.02262 -0.11454 11 C1 PZ 0.78890 -0.12289 -0.00085 0.08186 0.19539 12 C1 DXX -0.00896 -0.00428 0.00089 -0.00175 0.00280 13 C1 DYY -0.00360 0.00459 -0.00118 0.01565 0.00026 14 C1 DZZ 0.01940 0.01045 0.00114 -0.00276 0.00175 15 C1 DXY -0.00080 -0.01183 0.00089 0.00006 -0.00347 16 C1 DXZ 0.01026 -0.01564 0.00379 -0.00314 -0.00256 17 C1 DYZ -0.00995 -0.00930 -0.00099 -0.00599 -0.00674 18 H2 S 0.00892 -0.00065 0.00697 -0.04604 -0.01908 19 H2 S -0.54684 0.19535 -0.03930 -0.46540 -0.27433 20 H4 S -0.04513 0.04352 -0.00758 -0.02075 0.01960 21 H4 S 0.20547 0.22147 -0.24948 -0.47009 0.02394 22 C2 S 0.03658 -0.02494 -0.02196 -0.03559 -0.01418 23 C2 S -0.03752 0.03403 0.01428 0.02211 0.00000 24 C2 PX 0.26940 0.05980 -0.05000 -0.04951 0.04395 25 C2 PY -0.03152 0.18760 -0.05409 0.03531 -0.00948 26 C2 PZ -0.08771 -0.06524 -0.01822 -0.07184 -0.04905 27 C2 S -0.73770 0.11382 0.54687 0.70980 0.33991 28 C2 PX 1.83867 0.36633 -0.20076 -0.11288 0.07783 29 C2 PY -0.29230 1.38535 -0.02996 0.59766 0.18578 30 C2 PZ -0.31805 -0.46923 -0.34735 -0.47406 -0.27472 31 C2 DXX -0.00131 0.00631 0.00515 0.00717 0.00187 32 C2 DYY 0.00554 -0.02492 0.00396 -0.01346 -0.00607 33 C2 DZZ -0.00874 0.00935 -0.00217 0.01064 0.00524 34 C2 DXY -0.01983 -0.00784 0.00285 -0.00063 -0.00505 35 C2 DXZ 0.00638 0.00177 -0.00263 -0.00211 0.00010 36 C2 DYZ 0.00083 0.00952 0.00021 0.00207 0.00139 37 H5 S -0.01691 0.05995 -0.03171 0.03771 0.02816 38 H5 S -0.19399 0.08460 -0.73177 -0.76117 -0.49827 39 C3 S -0.06983 -0.00991 0.01644 0.00523 -0.00924 40 C3 S -0.00318 0.02616 -0.00018 0.03411 0.03327 41 C3 PX 0.02013 0.02270 0.01939 0.05093 -0.02058 42 C3 PY -0.03421 0.04029 0.01190 0.00514 -0.01027 43 C3 PZ -0.11335 -0.06932 -0.00349 0.03495 -0.00026 44 C3 S 1.79294 0.31828 -0.34896 -0.18599 0.21053 45 C3 PX 0.79680 0.59849 -0.06431 0.08751 0.03725 46 C3 PY 0.61392 -0.31641 -0.08628 -0.19084 -0.05074 47 C3 PZ -1.23024 -0.17820 0.32977 0.43370 0.26578 48 C3 DXX -0.02204 -0.00199 0.00771 0.00418 0.00136 49 C3 DYY 0.02363 0.00815 -0.00733 0.00100 0.01207 50 C3 DZZ -0.00715 0.00521 0.00425 0.00417 -0.00523 51 C3 DXY -0.00065 0.00980 0.00066 0.01112 -0.00051 52 C3 DXZ 0.01166 0.00956 -0.00421 -0.00108 0.00454 53 C3 DYZ 0.01645 -0.01319 -0.00269 -0.00905 -0.00720 54 H3 S 0.04847 -0.01793 -0.00025 -0.02614 -0.05393 55 H3 S 0.45876 0.19236 -0.16133 -0.50476 -0.46269 56 H7 S 0.09424 0.02976 -0.03044 0.01189 0.04242 57 H7 S -0.00563 -0.11268 0.00602 -0.12375 -0.15198 58 C4 S 0.00670 0.00021 -0.00489 0.00561 -0.01246 59 C4 S -0.03782 0.00613 0.00329 -0.01559 0.01434 60 C4 PX -0.11605 0.04248 -0.00913 0.03310 -0.03088 61 C4 PY 0.00842 0.04562 -0.05896 -0.00739 -0.04447 62 C4 PZ 0.00073 0.02961 0.00976 -0.01826 -0.00117 63 C4 S -0.04866 0.17295 0.18688 -0.01468 0.48112 64 C4 PX -0.78581 0.05510 0.04530 0.14556 -0.09746 65 C4 PY 0.26325 -0.03875 -0.21585 -0.36823 0.17618 66 C4 PZ 0.12526 0.23332 -0.07377 0.05595 -0.13469 67 C4 DXX 0.01619 0.01698 -0.00038 -0.00316 0.01618 68 C4 DYY -0.01198 0.00188 0.00544 0.00810 -0.01059 69 C4 DZZ -0.01488 -0.00679 -0.00149 -0.00309 0.00324 70 C4 DXY 0.00297 -0.00688 0.00239 0.00392 0.00317 71 C4 DXZ 0.00159 -0.00168 -0.00276 -0.00249 -0.00199 72 C4 DYZ 0.00160 0.00135 -0.00213 0.00356 -0.00880 73 H9 S -0.04122 -0.02186 -0.01471 0.01368 -0.01146 74 H9 S 0.16696 0.18370 -0.23872 -0.10990 -0.33601 75 H10 S -0.05478 0.00583 0.02362 0.06210 -0.06467 76 H10 S -0.28270 -0.00006 0.17464 0.33620 -0.47254 77 C5 S 0.00999 -0.00237 0.00286 -0.00284 0.00478 78 C5 S 0.04867 0.02216 -0.00578 0.00097 0.02743 79 C5 PX 0.12475 0.04439 -0.02454 -0.01318 0.04182 80 C5 PY -0.02116 -0.03018 0.01274 -0.02114 0.01709 81 C5 PZ 0.09087 0.01412 -0.02871 0.00087 -0.02278 82 C5 S -0.58841 -0.10487 -0.00390 0.03871 -0.15670 83 C5 PX -0.16348 0.00231 -0.11818 -0.01638 -0.14866 84 C5 PY -0.26772 -0.04725 0.03812 0.09215 -0.05026 85 C5 PZ 0.27529 -0.05556 0.05835 -0.04471 0.12573 86 C5 DXX -0.01438 -0.00887 0.00799 -0.00097 0.00527 87 C5 DYY 0.00736 0.00573 -0.00425 -0.00055 0.00160 88 C5 DZZ 0.01528 0.00292 -0.00357 -0.00189 0.00162 89 C5 DXY 0.01796 0.00587 -0.00578 -0.00840 0.00411 90 C5 DXZ -0.01643 -0.00029 -0.00166 0.00328 -0.00569 91 C5 DYZ 0.00000 0.00302 0.00000 0.00448 -0.00317 92 H8 S 0.05216 0.02064 -0.01925 0.00185 -0.01552 93 H8 S -0.15912 0.05423 -0.01585 -0.00701 -0.05002 94 H11 S 0.02417 0.01994 -0.02312 -0.00867 0.00158 95 H11 S -0.03920 -0.06677 0.01716 -0.01796 0.03292 96 H12 S -0.10147 -0.03223 0.01842 0.01849 -0.02116 97 H12 S 0.41732 0.11024 -0.11390 -0.06157 0.00332 98 Mg1 S 0.00004 -0.00325 -0.00597 -0.01552 -0.00928 99 Mg1 S -0.00562 -0.09418 -0.02799 -0.08041 -0.05890 100 Mg1 PX 0.06047 -0.02991 -0.00790 -0.00924 -0.02467 101 Mg1 PY 0.01799 -0.19585 0.01076 -0.08381 -0.02699 102 Mg1 PZ -0.00697 0.00247 -0.02725 0.01125 0.00294 103 Mg1 S -0.03654 -0.59770 -0.43899 -1.16504 -0.75708 104 Mg1 PX -0.45131 0.23475 0.03401 0.07462 0.14420 105 Mg1 PY -0.16124 1.58805 -0.14251 0.54288 0.20900 106 Mg1 PZ 0.06164 -0.06725 0.14408 -0.04291 -0.00950 107 Mg1 S -0.00967 0.17135 -0.17344 -0.16967 0.26105 108 Mg1 PX 0.12922 0.03346 -0.23738 -0.05077 -0.79559 109 Mg1 PY -0.22051 0.09770 -1.00085 -1.80040 -1.02456 110 Mg1 PZ 0.01105 -0.15117 -0.28736 0.41490 0.30100 111 Mg1 DXX 0.28849 0.10320 0.03725 0.16795 0.21668 112 Mg1 DYY -0.22068 -0.56515 -0.25331 -0.61076 -0.25925 113 Mg1 DZZ -0.03530 0.09149 0.17948 0.30548 0.00873 114 Mg1 DXY 0.65164 -0.05221 -0.14029 -0.18790 -0.11103 115 Mg1 DXZ 0.20683 -0.00540 -0.02177 0.02016 -0.02100 116 Mg1 DYZ -0.12559 -0.14175 -0.11670 0.03439 -0.03944 117 Br1 S 0.00113 -0.00036 0.00447 0.00800 0.00421 118 Br1 S 0.01538 -0.02174 0.05763 0.09415 0.05082 119 Br1 PX 0.00527 0.00573 -0.01099 0.04924 -0.08479 120 Br1 PY -0.01114 0.06239 -0.02321 0.00251 0.01836 121 Br1 PZ -0.00364 -0.02875 -0.08442 0.03659 0.02791 122 Br1 S 0.01168 -0.03769 0.04133 0.05588 0.03196 123 Br1 PX -0.01872 -0.01969 0.03808 -0.17094 0.29435 124 Br1 PY 0.03847 -0.21517 0.08019 -0.00877 -0.06385 125 Br1 PZ 0.01271 0.09973 0.29310 -0.12693 -0.09683 126 Br1 S 0.06709 -0.02559 0.30230 0.54178 0.28496 127 Br1 PX 0.09227 0.05940 -0.12973 0.60569 -1.03518 128 Br1 PY -0.12429 0.68598 -0.25372 0.04921 0.23850 129 Br1 PZ -0.04863 -0.34870 -1.03675 0.43960 0.33593 130 Br1 S 0.53643 -0.99178 2.05953 3.24471 1.77665 131 Br1 PX -0.33085 -0.01252 0.07026 -0.83969 1.16657 132 Br1 PY 0.03415 -0.35160 -0.19064 -0.68553 -0.61254 133 Br1 PZ 0.09423 0.41323 1.31252 -0.39857 -0.32692 134 Br1 DXX 0.00895 0.01374 -0.00751 -0.00124 -0.01178 135 Br1 DYY -0.00419 -0.03713 0.02857 0.03849 0.02670 136 Br1 DZZ -0.00068 0.01895 -0.00352 -0.00741 0.00101 137 Br1 DXY 0.04191 -0.00672 0.00386 0.01768 -0.00568 138 Br1 DXZ -0.01639 -0.00388 -0.00517 -0.00341 0.00106 139 Br1 DYZ -0.00421 -0.01038 -0.03068 -0.00995 -0.00614 140 Br1 DXX -0.02056 0.05481 -0.08035 -0.11684 -0.06957 141 Br1 DYY -0.02488 0.03422 -0.07287 -0.11250 -0.05948 142 Br1 DZZ -0.02329 0.05689 -0.07907 -0.11924 -0.06402 143 Br1 DXY 0.01360 -0.00315 0.00026 0.00425 -0.00329 144 Br1 DXZ -0.00662 -0.00136 -0.00168 -0.00097 0.00063 145 Br1 DYZ -0.00111 -0.00306 -0.01019 -0.00193 -0.00136 146 Br1 DXX -0.11463 0.13380 -0.27680 -0.45266 -0.20407 147 Br1 DYY -0.07230 0.32751 -0.36171 -0.51855 -0.31463 148 Br1 DZZ -0.08656 0.11402 -0.29072 -0.42886 -0.25648 149 Br1 DXY -0.13371 0.02902 -0.00467 -0.04860 0.03241 150 Br1 DXZ 0.06091 0.01325 0.01743 0.01002 -0.00622 151 Br1 DYZ 0.01194 0.03202 0.10441 0.02126 0.01444 MO: 76 77 78 79 80 Eigenvalues: 0.71897 0.73139 0.74910 0.75834 0.79298 (ev): 19.56409 19.90201 20.38394 20.63557 21.57820 A A A A A 1 H1 S 0.09122 0.05747 -0.05246 -0.02542 0.09796 2 H1 S 0.05782 -0.04254 0.03706 -0.07595 0.03662 3 C1 S 0.00091 0.00249 -0.00004 -0.00092 -0.00263 4 C1 S 0.10755 0.03903 0.05460 -0.00994 0.09131 5 C1 PX -0.40990 -0.19494 -0.08193 -0.04758 -0.17562 6 C1 PY 0.01435 -0.03020 -0.04492 0.01940 0.05576 7 C1 PZ 0.12036 -0.34273 -0.14718 -0.17102 -0.17089 8 C1 S -0.41306 0.15183 0.09023 0.22530 -0.18582 9 C1 PX 0.56548 0.22294 0.45307 -0.03566 -0.01425 10 C1 PY 0.06204 0.03435 0.18453 -0.10468 -0.05820 11 C1 PZ -0.30679 0.48094 0.17782 0.25526 0.09107 12 C1 DXX -0.04739 0.03182 0.05433 0.01074 -0.00288 13 C1 DYY 0.03731 0.02257 -0.00237 -0.00002 0.02637 14 C1 DZZ 0.02640 -0.03228 -0.02691 -0.00626 -0.00791 15 C1 DXY 0.00124 -0.02098 0.00028 -0.01593 -0.01080 16 C1 DXZ 0.03715 0.00349 0.01101 0.00076 -0.02090 17 C1 DYZ 0.01564 -0.03675 0.00122 -0.02285 -0.00571 18 H2 S 0.15631 -0.27185 -0.12861 -0.10309 -0.08539 19 H2 S 0.09990 0.11588 -0.08065 0.06358 0.23093 20 H4 S -0.26515 0.02991 0.07660 0.00959 0.00301 21 H4 S 0.21456 0.06305 -0.37173 0.07086 0.17130 22 C2 S 0.00585 -0.00442 -0.01745 0.00659 -0.00847 23 C2 S -0.08163 -0.07278 0.04691 -0.08209 0.06080 24 C2 PX 0.08420 0.20440 0.11018 0.12242 -0.17681 25 C2 PY 0.09212 -0.12437 0.04588 -0.05580 -0.05436 26 C2 PZ -0.04400 0.04016 -0.01120 0.10172 -0.00320 27 C2 S 0.44285 0.73063 -0.07651 0.43115 0.24805 28 C2 PX -0.33028 -0.43913 -0.80390 -0.11975 0.31258 29 C2 PY -0.39633 0.62924 -0.76595 0.50582 0.83522 30 C2 PZ 0.27060 -0.04701 0.23916 -0.25242 0.01432 31 C2 DXX 0.04674 0.02555 -0.04263 0.02498 0.00987 32 C2 DYY -0.00708 -0.03910 0.04790 -0.02795 -0.03797 33 C2 DZZ -0.02992 0.00825 -0.00423 -0.00450 0.04331 34 C2 DXY -0.01437 -0.02136 -0.01356 -0.01253 -0.03006 35 C2 DXZ 0.01602 0.04363 0.06029 0.00058 0.02124 36 C2 DYZ -0.01517 -0.00387 -0.00641 -0.00163 0.00467 37 H5 S -0.14109 0.06467 -0.02875 0.01470 0.17306 38 H5 S 0.02104 0.17492 -0.27474 0.21214 0.21565 39 C3 S -0.00406 -0.00307 0.02353 -0.00835 0.00590 40 C3 S 0.04204 0.04584 -0.01509 0.04467 0.01143 41 C3 PX 0.30320 -0.12732 -0.43203 0.01013 0.00370 42 C3 PY -0.13794 0.16176 0.00117 0.13789 -0.18084 43 C3 PZ 0.26815 -0.02176 0.30327 -0.19223 0.02336 44 C3 S -0.95011 -0.40305 -1.00126 0.04068 -0.38019 45 C3 PX -0.30737 0.08159 0.31045 0.02020 0.38654 46 C3 PY 0.13557 -0.41238 0.01989 -0.20260 0.25595 47 C3 PZ -0.23039 0.23401 ‚ƒ„…†‡ˆ‰Š‹ŒŽ‘’“”•–—˜™š›œžŸ ЁЂЃЄЅІЇЈЉЊЋЌ­ЎЏАБВГДЕЖЗИЙКЛМНОПРСТУФХЦЧШЩЪЫЬЭЮЯабвгдежзийклмнопрстуфхцчшщъыьэюя№ёђѓєѕіїјљњќ§џџџ§ўџ-0.08375 0.36184 -0.19440 48 C3 DXX -0.09230 -0.04101 -0.05063 -0.01034 -0.00942 49 C3 DYY 0.01437 -0.01129 0.00483 0.01609 0.03399 50 C3 DZZ 0.03692 0.03507 0.02560 -0.00587 -0.03043 51 C3 DXY 0.03705 0.02031 -0.01599 -0.00866 0.04399 52 C3 DXZ -0.03087 0.02275 0.01130 -0.00496 -0.02848 53 C3 DYZ 0.03827 -0.00119 0.01851 -0.01727 0.00446 54 H3 S 0.24584 0.12062 0.19019 -0.12056 -0.09578 55 H3 S -0.06390 -0.01852 -0.16107 -0.01184 0.24614 56 H7 S 0.10893 -0.03939 0.04401 0.05575 0.24307 57 H7 S 0.03846 -0.01165 0.15875 0.05984 0.08130 58 C4 S -0.00445 0.01772 -0.00866 0.02270 -0.02901 59 C4 S -0.09952 -0.07839 -0.04395 -0.06113 -0.01048 60 C4 PX -0.29560 -0.16128 0.09203 -0.12284 -0.05232 61 C4 PY 0.18753 0.08791 0.04837 -0.22135 0.22725 62 C4 PZ -0.19823 0.21528 -0.13006 0.03122 -0.29825 63 C4 S 0.26178 0.44164 0.46273 0.10672 0.17661 64 C4 PX 0.66095 0.31572 -0.01579 0.18177 0.14859 65 C4 PY -0.55934 -0.16168 -0.41223 0.27413 -0.48913 66 C4 PZ 0.47724 -0.32647 0.32122 -0.14543 0.88062 67 C4 DXX -0.00939 0.07011 0.01855 0.04678 -0.05905 68 C4 DYY -0.00337 0.01524 -0.01067 -0.06856 -0.00219 69 C4 DZZ -0.00976 -0.06412 -0.00452 0.03496 0.02947 70 C4 DXY 0.04451 0.00683 -0.01892 -0.02110 -0.00626 71 C4 DXZ -0.06169 -0.01727 0.00849 -0.02244 0.03131 72 C4 DYZ 0.02959 -0.03084 0.00103 -0.00714 0.04758 73 H9 S 0.07772 -0.30395 -0.02570 0.17090 0.21161 74 H9 S 0.02235 0.11273 -0.16126 0.07720 0.09039 75 H10 S 0.10383 0.11415 -0.05877 -0.28992 0.00999 76 H10 S 0.14565 0.12227 0.05695 0.33230 -0.07513 77 C5 S 0.00170 -0.00156 -0.00277 -0.00311 0.00829 78 C5 S 0.09415 0.07451 0.06633 0.02356 -0.07285 79 C5 PX 0.22512 0.30091 0.17228 0.11648 -0.18965 80 C5 PY -0.01046 0.21735 -0.38402 -0.26704 -0.22799 81 C5 PZ -0.16211 0.01217 0.12735 -0.47087 0.31030 82 C5 S -0.10612 0.05692 -0.35569 0.19394 -0.26693 83 C5 PX -0.39019 -0.46568 -0.36022 -0.14251 0.09018 84 C5 PY 0.13789 -0.38662 0.77543 0.50826 0.43300 85 C5 PZ 0.13429 -0.06879 -0.28968 0.89990 -0.62598 86 C5 DXX 0.03958 0.01341 -0.05743 0.02150 -0.03747 87 C5 DYY 0.00526 -0.03352 0.05266 0.06609 0.01397 88 C5 DZZ -0.01573 0.04288 0.00464 -0.07741 -0.00075 89 C5 DXY -0.00446 0.00869 0.02783 0.02276 0.01417 90 C5 DXZ -0.00547 -0.03237 -0.02313 -0.01113 0.01311 91 C5 DYZ 0.00082 -0.00094 0.03864 -0.02735 0.03200 92 H8 S -0.13197 0.14454 0.08108 -0.42724 0.10813 93 H8 S 0.06153 -0.00376 0.03948 -0.10033 0.13540 94 H11 S -0.03934 -0.22332 0.28395 0.28343 0.14901 95 H11 S 0.04921 -0.05941 0.07337 -0.02360 0.06608 96 H12 S 0.06381 -0.11758 -0.28943 -0.03401 -0.04050 97 H12 S -0.05503 0.01893 0.01599 -0.00221 -0.01509 98 Mg1 S -0.00202 -0.01466 0.01300 -0.00482 -0.02116 99 Mg1 S 0.02724 0.07805 -0.06773 0.04029 0.10536 100 Mg1 PX -0.02794 -0.02270 -0.01376 -0.00571 -0.00187 101 Mg1 PY -0.01656 -0.00018 0.00860 -0.00179 -0.01371 102 Mg1 PZ 0.00066 -0.00655 0.00965 -0.01274 0.00631 103 Mg1 S 0.03053 -0.43007 0.38444 -0.05931 -0.65091 104 Mg1 PX 0.16233 0.22966 0.06146 0.06789 0.12274 105 Mg1 PY -0.09779 0.39082 -0.52518 0.29209 0.63285 106 Mg1 PZ 0.00378 -0.01423 0.00024 0.05789 -0.09130 107 Mg1 S -0.04957 -0.28484 0.30939 -0.39906 -0.25395 108 Mg1 PX -0.15568 0.05867 -0.12635 0.27296 -0.06067 109 Mg1 PY 0.08998 0.29690 -0.45954 0.31176 0.29710 110 Mg1 PZ -0.02255 -0.03305 0.01334 -0.07239 -0.17118 111 Mg1 DXX -0.16300 0.30060 -0.36701 0.11525 0.66805 112 Mg1 DYY 0.20699 -0.19627 0.37471 -0.26783 -0.41790 113 Mg1 DZZ 0.08062 0.43874 -0.45434 0.26812 0.52132 114 Mg1 DXY -0.01333 -0.28441 0.01623 -0.17833 -0.21135 115 Mg1 DXZ 0.00423 -0.10149 -0.04332 -0.00675 0.10478 116 Mg1 DYZ -0.02425 0.08145 -0.02448 0.01287 0.19643 117 Br1 S 0.00079 -0.00244 0.00294 -0.00170 -0.00401 118 Br1 S 0.00449 -0.02223 0.02839 -0.01573 -0.03439 119 Br1 PX -0.00215 -0.00102 0.00789 0.00562 -0.01174 120 Br1 PY 0.01303 -0.02574 0.02423 -0.01722 -0.03824 121 Br1 PZ -0.00206 0.00501 -0.00790 0.00355 -0.00169 122 Br1 S -0.00562 -0.00252 0.00696 -0.00212 -0.00045 123 Br1 PX 0.00752 0.00365 -0.02748 -0.01955 0.04106 124 Br1 PY -0.04547 0.08995 -0.08483 0.06027 0.13382 125 Br1 PZ 0.00721 -0.01746 0.02752 -0.01238 0.00579 126 Br1 S 0.02663 -0.13952 0.18178 -0.09710 -0.24563 127 Br1 PX -0.02997 -0.01923 0.10003 0.06978 -0.15711 128 Br1 PY 0.16846 -0.34158 0.33030 -0.23313 -0.51617 129 Br1 PZ -0.02760 0.06418 -0.10082 0.04496 -0.01706 130 Br1 S -0.01230 -0.49568 0.70956 -0.35660 -0.68911 131 Br1 PX 0.08836 0.03838 -0.08509 -0.11150 0.18915 132 Br1 PY -0.12433 0.36262 -0.38159 0.22802 0.54347 133 Br1 PZ 0.02892 -0.06257 0.10663 -0.03087 0.03614 134 Br1 DXX 0.01017 -0.00695 -0.00666 -0.00018 -0.03115 135 Br1 DYY -0.00472 0.00819 0.00604 0.00467 0.02198 136 Br1 DZZ -0.00481 -0.00779 0.00953 -0.00910 -0.00206 137 Br1 DXY -0.01538 -0.01037 -0.01876 -0.00216 0.00492 138 Br1 DXZ 0.00102 0.01381 0.01230 0.00071 -0.01253 139 Br1 DYZ -0.00396 -0.01096 0.01265 -0.01275 0.01190 140 Br1 DXX 0.00025 0.02281 -0.03542 0.01878 0.02157 141 Br1 DYY -0.00392 0.02500 -0.02657 0.01706 0.03723 142 Br1 DZZ -0.00656 0.02216 -0.02873 0.01481 0.03402 143 Br1 DXY -0.00544 -0.00452 -0.00626 -0.00129 0.00028 144 Br1 DXZ 0.00028 0.00605 0.00493 0.00045 -0.00507 145 Br1 DYZ -0.00210 -0.00382 0.00426 -0.00438 0.00565 146 Br1 DXX -0.05210 0.10430 -0.07252 0.05272 0.23354 147 Br1 DYY -0.00724 0.07637 -0.16198 0.06502 0.05646 148 Br1 DZZ 0.01563 0.10979 -0.14206 0.09325 0.10168 149 Br1 DXY 0.05796 0.04775 0.06808 0.01360 -0.00619 150 Br1 DXZ -0.00325 -0.06147 -0.05157 -0.00437 0.05421 151 Br1 DYZ 0.02066 0.04043 -0.04608 0.04789 -0.05970 MO: 81 82 83 84 85 Eigenvalues: 0.84654 0.85734 0.86015 0.86923 0.88293 (ev): 23.03562 23.32939 23.40586 23.65301 24.02579 A A A A A 1 H1 S 0.22313 -0.24582 0.00340 -0.23460 0.20198 2 H1 S 0.10651 -0.20995 0.03471 -0.24072 0.10443 3 C1 S -0.00212 -0.01040 -0.00414 -0.01762 0.02308 4 C1 S 0.03321 0.07482 0.04236 0.09110 -0.10125 5 C1 PX -0.09120 -0.01509 -0.03828 -0.09402 0.22492 6 C1 PY -0.22516 0.31842 0.01524 0.30533 -0.29329 7 C1 PZ -0.43261 0.01544 -0.22873 -0.13414 0.24370 8 C1 S -0.16598 0.16025 -0.02994 0.25598 -0.24203 9 C1 PX 0.00625 -0.08009 0.01595 0.05037 -0.31284 10 C1 PY 0.64699 -0.73496 0.08099 -0.67457 0.46885 11 C1 PZ 1.04474 -0.03552 0.50098 0.29816 -0.46843 12 C1 DXX 0.01327 0.00830 0.02230 0.01052 -0.02063 13 C1 DYY 0.03549 -0.03793 -0.00071 -0.03356 0.02764 14 C1 DZZ -0.04755 0.04633 -0.01381 0.03834 -0.01678 15 C1 DXY 0.04289 -0.01723 0.01405 -0.00948 0.00069 16 C1 DXZ -0.01223 0.00303 -0.01115 0.00540 0.00285 17 C1 DYZ -0.04624 0.00258 -0.01738 -0.01179 0.00442 18 H2 S -0.30783 0.10837 -0.13085 0.02633 0.07118 19 H2 S -0.26841 -0.07050 -0.13143 -0.19969 0.23383 20 H4 S 0.10318 -0.01264 0.07918 -0.04514 0.02543 21 H4 S 0.16553 -0.02146 -0.00389 -0.04685 0.13945 22 C2 S 0.05225 -0.00220 0.02467 0.01538 -0.04510 23 C2 S -0.12592 0.00685 -0.07190 -0.01475 0.16449 24 C2 PX 0.07768 -0.00984 -0.01313 -0.04783 0.09580 25 C2 PY -0.05694 0.02987 -0.05236 0.03279 0.09325 26 C2 PZ -0.06423 0.01281 0.00552 0.07564 -0.04958 27 C2 S -0.60157 0.26795 -0.23679 0.15353 -0.06574 28 C2 PX 0.42640 0.09359 0.10457 0.24488 0.00383 29 C2 PY -0.47172 0.42437 -0.26055 0.33579 0.16135 30 C2 PZ -0.30340 -0.25151 -0.15898 -0.47909 0.27859 31 C2 DXX 0.01142 0.03171 -0.00009 0.05084 -0.03023 32 C2 DYY -0.00673 0.01099 0.00236 0.01220 -0.00137 33 C2 DZZ -0.00521 -0.02187 -0.00625 -0.03085 0.02379 34 C2 DXY 0.01076 -0.01266 -0.00893 -0.02110 0.04240 35 C2 DXZ -0.00140 0.01056 0.01135 0.01525 -0.01886 36 C2 DYZ -0.01870 -0.02748 -0.01014 -0.04298 0.03623 37 H5 S 0.02247 -0.16941 0.01239 -0.19792 0.03848 38 H5 S -0.08430 -0.04817 -0.03400 -0.04112 -0.05588 39 C3 S -0.03808 -0.00355 -0.01619 -0.00539 0.00763 40 C3 S -0.00935 0.03506 -0.03674 0.03991 -0.01063 41 C3 PX 0.21879 0.02861 -0.02586 0.08296 -0.03056 42 C3 PY 0.05605 0.15041 -0.04550 0.16332 0.08797 43 C3 PZ 0.03870 0.04446 -0.04398 0.01227 0.25961 44 C3 S 0.86076 0.05105 0.34258 0.13860 0.03832 45 C3 PX 0.02403 0.10312 0.07507 0.21126 -0.14836 46 C3 PY 0.26584 -0.42099 0.21041 -0.46191 -0.13749 47 C3 PZ -0.33477 0.04201 0.04159 0.11863 -0.56338 48 C3 DXX 0.00791 0.00301 -0.01083 0.01507 0.02310 49 C3 DYY -0.02650 -0.03583 0.00721 -0.03946 -0.04929 50 C3 DZZ 0.00504 0.04054 -0.01536 0.03574 0.03825 51 C3 DXY -0.00349 -0.00230 0.00476 -0.00390 -0.00421 52 C3 DXZ 0.00561 -0.00628 -0.00979 -0.01546 0.02591 53 C3 DYZ 0.03422 -0.00265 0.00563 -0.00422 0.02098 54 H3 S 0.01301 0.10682 -0.06921 0.07644 0.20424 55 H3 S -0.21178 -0.13846 -0.12910 -0.18150 0.12855 56 H7 S -0.14856 -0.17834 0.02137 -0.20121 -0.17754 57 H7 S 0.05370 -0.09029 -0.03052 -0.09837 0.09631 58 C4 S -0.01320 -0.00576 0.00986 -0.02760 -0.00925 59 C4 S 0.04262 0.01243 -0.06478 0.09414 0.13619 60 C4 PX -0.11430 -0.03179 -0.06513 -0.14076 0.09989 61 C4 PY 0.16813 0.12093 -0.00228 0.11594 0.28707 62 C4 PZ -0.04353 0.07800 -0.11936 0.07692 0.25435 63 C4 S -0.37122 0.10924 -0.03967 0.08113 -0.23259 64 C4 PX -0.29914 0.11059 -0.05337 0.28500 -0.25545 65 C4 PY -0.15587 -0.26549 0.04595 -0.19075 -0.34830 66 C4 PZ -0.11953 -0.14969 0.12637 -0.10407 -0.56099 67 C4 DXX -0.05464 -0.00660 -0.00244 -0.03220 -0.00053 68 C4 DYY 0.03275 0.03218 -0.01192 0.03688 0.04934 69 C4 DZZ -0.00044 -0.02547 0.00528 -0.01109 -0.02557 70 C4 DXY -0.01464 -0.01928 0.00628 -0.03522 -0.01473 71 C4 DXZ 0.02153 0.00202 0.00319 0.03030 -0.01613 72 C4 DYZ 0.02115 -0.00201 0.00116 0.00993 -0.01298 73 H9 S 0.01003 -0.09958 0.05693 -0.08830 -0.16665 74 H9 S -0.12724 -0.04319 0.00480 -0.13030 -0.07989 75 H10 S 0.09539 0.10666 -0.00196 0.06022 0.09014 76 H10 S -0.15048 -0.03917 0.03955 -0.22420 -0.15198 77 C5 S 0.01518 0.00380 -0.00124 0.01680 0.00296 78 C5 S -0.09999 -0.03809 0.01137 -0.13710 0.01248 79 C5 PX -0.39724 -0.09264 -0.00155 -0.31973 -0.05498 80 C5 PY -0.06274 -0.12944 0.12096 -0.19967 -0.22728 81 C5 PZ -0.08220 -0.03643 -0.02980 0.13129 -0.20027 82 C5 S -0.13290 0.03924 -0.05040 0.10754 -0.07318 83 C5 PX 0.65186 0.12766 0.04600 0.43289 0.16454 84 C5 PY 0.01305 0.29789 -0.28482 0.39642 0.55353 85 C5 PZ 0.37098 0.12172 0.06115 -0.17243 0.51861 86 C5 DXX 0.00981 -0.00275 0.00439 -0.00246 -0.00687 87 C5 DYY 0.00146 0.01123 -0.01277 0.00350 0.04410 88 C5 DZZ -0.02296 -0.01348 0.00845 -0.01430 -0.03137 89 C5 DXY -0.02997 -0.00898 -0.00757 0.00124 -0.01063 90 C5 DXZ 0.01466 -0.01056 0.01143 -0.01601 -0.01743 91 C5 DYZ -0.03128 -0.00125 -0.01176 0.00099 -0.00665 92 H8 S -0.08365 -0.02318 -0.00686 0.03862 -0.09006 93 H8 S -0.03562 -0.03634 -0.00699 0.04157 -0.11335 94 H11 S 0.01379 0.04782 -0.07212 0.09060 0.14587 95 H11 S 0.05585 0.07160 -0.04476 0.11047 0.12504 96 H12 S 0.25233 0.01120 0.07715 0.02454 0.00001 97 H12 S 0.15457 0.00118 0.04923 0.03863 0.06173 98 Mg1 S 0.01425 0.00736 0.00770 0.01137 -0.01468 99 Mg1 S -0.07228 -0.07396 -0.04046 -0.10418 0.08711 100 Mg1 PX 0.03743 -0.00371 -0.00691 0.00171 0.04009 101 Mg1 PY 0.01225 0.01427 0.01294 0.01667 -0.03098 102 Mg1 PZ -0.00441 -0.02991 -0.00146 -0.03998 0.01839 103 Mg1 S 0.43045 0.06669 0.22104 0.14723 -0.38091 104 Mg1 PX -0.27177 0.06988 -0.00581 0.03553 -0.17051 105 Mg1 PY -0.36577 0.20564 -0.25681 0.15604 0.33568 106 Mg1 PZ 0.09565 0.13245 0.05164 0.21492 -0.15870 107 Mg1 S 0.19431 0.26239 0.07552 0.39937 -0.07312 108 Mg1 PX -0.11425 -0.02161 -0.00968 -0.10833 -0.08031 109 Mg1 PY -0.05375 -0.14812 -0.04389 -0.19979 0.03922 110 Mg1 PZ -0.04679 0.09913 -0.01830 0.09758 0.02287 111 Mg1 DXX -0.29692 -0.11936 -0.21431 -0.02796 0.44878 112 Mg1 DYY 0.15526 -0.38698 0.17606 -0.38594 -0.13522 113 Mg1 DZZ -0.39245 0.00466 -0.23946 -0.28578 0.31488 114 Mg1 DXY 0.25803 -0.08080 0.05543 -0.05768 -0.05662 115 Mg1 DXZ -0.05915 -0.02183 -0.11511 -0.00789 -0.12076 116 Mg1 DYZ -0.09110 -0.03750 -0.04645 -0.10030 0.12646 117 Br1 S 0.00192 -0.00125 0.00147 -0.00086 -0.00207 118 Br1 S 0.01536 -0.00831 0.01184 -0.00516 -0.01666 119 Br1 PX -0.00456 -0.00087 0.00365 -0.00308 -0.01202 120 Br1 PY 0.02036 -0.01278 0.01331 -0.00835 -0.01678 121 Br1 PZ -0.00401 0.00943 -0.00243 0.01023 0.00038 122 Br1 S -0.00172 0.00557 -0.00104 0.00542 0.00086 123 Br1 PX 0.01582 0.00311 -0.01277 0.01081 0.04196 124 Br1 PY -0.07128 0.04483 -0.04665 0.02936 0.05881 125 Br1 PZ 0.01402 -0.03288 0.00850 -0.03566 -0.00139 126 Br1 S 0.12393 -0.06087 0.09704 -0.03481 -0.14919 127 Br1 PX -0.05436 -0.01436 0.04884 -0.04279 -0.15811 128 Br1 PY 0.27591 -0.17703 0.18291 -0.11798 -0.23088 129 Br1 PZ -0.05393 0.12144 -0.03293 0.13174 0.00739 130 Br1 S 0.25966 -0.04863 0.20649 0.01087 -0.30242 131 Br1 PX 0.07434 0.00084 -0.05368 0.04340 0.21222 132 Br1 PY -0.30037 0.12962 -0.19768 0.06213 0.27768 133 Br1 PZ 0.06805 -0.14066 0.03984 -0.15870 -0.00796 134 Br1 DXX -0.01016 -0.15182 0.02367 0.10688 0.03323 135 Br1 DYY -0.03483 0.00651 0.00045 0.00022 0.00563 136 Br1 DZZ 0.05048 0.14310 -0.01980 -0.10812 -0.04561 137 Br1 DXY 0.05005 0.01622 -0.04624 -0.03118 0.06095 138 Br1 DXZ 0.04296 -0.05251 -0.19620 -0.00386 -0.06517 139 Br1 DYZ -0.00079 -0.02184 0.03757 -0.08963 0.03393 140 Br1 DXX -0.01736 -0.05297 -0.00048 0.04697 0.02481 141 Br1 DYY -0.02363 0.00637 -0.00740 0.00187 0.01197 142 Br1 DZZ 0.00716 0.06443 -0.01783 -0.03779 -0.00578 143 Br1 DXY 0.02014 0.00563 -0.01774 -0.01319 0.02298 144 Br1 DXZ 0.01726 -0.02072 -0.07803 -0.00132 -0.02530 145 Br1 DYZ -0.00081 -0.00768 0.01458 -0.03444 0.01351 146 Br1 DXX 0.01598 0.69190 -0.12994 -0.47395 -0.12011 147 Br1 DYY 0.09403 0.01575 -0.04716 0.03227 0.02392 148 Br1 DZZ -0.25656 -0.62969 0.06558 0.49031 0.23279 149 Br1 DXY -0.22586 -0.06517 0.20163 0.14771 -0.26684 150 Br1 DXZ -0.19220 0.23370 0.88020 0.01569 0.29179 151 Br1 DYZ 0.00811 0.08945 -0.16516 0.39459 -0.15524 MO: 86 87 88 89 90 Eigenvalues: 0.91029 0.94009 0.96836 0.98100 0.99734 (ev): 24.77017 25.58108 26.35056 26.69451 27.13890 A A A A A 1 H1 S 0.20580 -0.09572 -0.05517 -0.13742 0.20293 2 H1 S 0.11357 -0.16120 -0.24813 -0.02284 0.17165 3 C1 S -0.01459 -0.01688 -0.02915 -0.01881 0.02128 4 C1 S 0.01138 0.13972 0.20216 0.08168 0.07082 5 C1 PX -0.43269 -0.10754 -0.23644 -0.16805 0.14741 6 C1 PY -0.14092 0.27160 0.31254 0.03492 -0.07952 7 C1 PZ 0.01287 -0.05454 -0.12507 -0.23313 -0.04488 8 C1 S 0.22090 -0.33214 -0.25735 -0.30252 -0.47558 9 C1 PX 0.86318 0.21185 0.38536 0.37477 -0.49614 10 C1 PY 0.53963 -0.59444 -0.68648 -0.06344 0.27760 11 C1 PZ -0.26240 -0.00282 0.18365 0.59903 0.14533 12 C1 DXX -0.04974 -0.01096 -0.00905 0.00661 0.01643 13 C1 DYY 0.05801 -0.00209 0.00802 -0.01000 0.02247 14 C1 DZZ -0.02189 0.01792 0.01000 -0.00867 -0.00887 15 C1 DXY 0.00983 -0.00374 0.01119 0.03711 -0.00351 16 C1 DXZ 0.04847 -0.02490 -0.03343 -0.02739 -0.00406 17 C1 DYZ 0.02330 0.02038 0.02275 0.00438 -0.01243 18 H2 S 0.01188 -0.01015 -0.07014 -0.07147 0.01880 19 H2 S -0.02057 0.03535 -0.05918 -0.18296 0.11823 20 H4 S -0.34272 0.01905 -0.07522 0.06318 0.12157 21 H4 S -0.14701 -0.04707 -0.16006 -0.07379 0.31580 22 C2 S 0.01862 0.01536 0.01603 -0.01032 -0.00902 23 C2 S -0.13488 -0.20240 -0.11012 -0.01964 0.16384 24 C2 PX -0.05382 0.14008 -0.49374 -0.05152 -0.05482 25 C2 PY -0.01168 0.10624 -0.15830 0.73962 -0.17486 26 C2 PZ 0.05529 -0.46035 -0.18827 -0.06886 0.19603 27 C2 S 0.59414 0.26612 0.44458 0.10694 -0.72034 28 C2 PX -0.54241 0.08249 0.72800 0.28643 0.52124 29 C2 PY -0.18599 -0.05743 0.45669 -1.17943 0.19043 30 C2 PZ 0.09087 0.86889 0.35565 0.11946 -0.21953 31 C2 DXX 0.03167 -0.03249 -0.00300 -0.01317 -0.05959 32 C2 DYY -0.02236 -0.01231 -0.00285 0.03134 0.00069 33 C2 DZZ -0.00717 0.02135 0.01641 -0.01533 0.05127 34 C2 DXY -0.00909 -0.02764 -0.02032 -0.00332 0.00213 35 C2 DXZ -0.00089 0.02686 0.02742 0.04214 -0.00779 36 C2 DYZ -0.02136 0.00981 -0.01527 -0.02940 -0.00751 37 H5 S 0.00694 0.17160 0.12060 -0.10624 0.08897 38 H5 S 0.11927 0.09018 0.07579 -0.06320 -0.03763 39 C3 S 0.04417 -0.00920 0.01506 0.00039 0.01492 40 C3 S -0.01770 -0.13019 -0.01007 -0.15625 -0.21798 41 C3 PX 0.34550 0.15871 0.03141 -0.01868 0.08205 42 C3 PY -0.02950 -0.19483 -0.00834 -0.03323 -0.36253 43 C3 PZ -0.10316 0.20419 0.00328 0.29029 0.30244 44 C3 S -0.48825 0.58704 0.32305 0.65966 1.12895 45 C3 PX -0.49906 -0.29048 -0.00313 -0.10585 -0.14574 46 C3 PY -0.20098 0.50793 0.16107 0.16634 1.13659 47 C3 PZ 0.58080 -0.62318 -0.12933 -0.95821 -1.04727 48 C3 DXX 0.02126 -0.01744 0.01695 -0.01411 0.05076 49 C3 DYY 0.00127 0.01609 -0.00032 -0.01005 -0.00032 50 C3 DZZ 0.00737 -0.02107 0.00832 0.00905 -0.03939 51 C3 DXY -0.03921 -0.02221 0.00242 -0.05253 -0.00666 52 C3 DXZ 0.04117 0.07776 0.00111 0.01665 0.03076 53 C3 DYZ -0.05143 0.01342 -0.03530 0.01308 0.01918 54 H3 S 0.01769 0.01018 0.00546 0.11866 0.06528 55 H3 S 0.05084 0.09952 -0.00181 0.26362 0.31407 56 H7 S 0.05889 0.06303 0.07331 -0.06063 0.14536 57 H7 S 0.12604 0.02593 0.07160 -0.00405 0.38504 58 C4 S -0.04406 -0.02002 0.01249 -0.00458 -0.00865 59 C4 S 0.29381 0.14583 -0.00029 0.07052 -0.00432 60 C4 PX 0.19427 0.12413 0.54171 0.27495 0.42614 61 C4 PY -0.41258 -0.11506 0.25122 -0.31279 0.03386 62 C4 PZ 0.42380 0.33397 0.00984 -0.12708 0.12898 63 C4 S -0.16175 -0.55789 0.22146 -0.25862 -0.28674 64 C4 PX 0.15766 -0.63587 -0.94162 -0.81048 -1.40701 65 C4 PY 0.55676 0.23922 -0.53609 1.04216 -0.00184 66 C4 PZ -0.65304 -0.79171 -0.04035 0.40827 -0.41466 67 C4 DXX 0.00066 -0.03203 0.03002 -0.01074 -0.02381 68 C4 DYY 0.00305 0.03407 0.00743 -0.04116 0.00563 69 C4 DZZ 0.01355 -0.01503 -0.00757 0.05354 -0.01063 70 C4 DXY -0.00258 0.01021 0.02763 -0.00111 0.04299 71 C4 DXZ 0.00381 -0.00314 -0.03248 -0.01567 -0.03491 72 C4 DYZ 0.00628 0.00605 -0.01037 0.00795 0.00581 73 H9 S -0.12586 -0.11100 0.01882 0.11986 -0.05452 74 H9 S -0.19250 -0.20856 -0.03487 0.16834 -0.15750 75 H10 S -0.16330 0.01486 0.06335 -0.14036 -0.02131 76 H10 S -0.12520 -0.12483 0.19806 -0.29113 0.00059 77 C5 S 0.01221 0.01605 -0.02961 -0.00051 -0.01181 78 C5 S -0.12242 -0.02462 0.15709 0.07273 0.08575 79 C5 PX -0.17328 -0.28330 0.34451 0.00302 0.04427 80 C5 PY -0.16402 -0.02786 0.03165 0.30526 0.04188 81 C5 PZ 0.25791 -0.13730 -0.22970 0.00292 -0.20376 82 C5 S 0.40917 -0.18978 -0.36617 -0.39581 -0.48857 83 C5 PX 0.13396 0.59258 -0.68675 0.06754 -0.17021 84 C5 PY 0.33855 -0.04379 -0.00377 -0.95643 -0.21136 85 C5 PZ -0.50881 0.56788 0.56337 -0.01155 0.71481 86 C5 DXX 0.01747 0.02234 -0.03301 -0.00267 -0.02288 87 C5 DYY -0.01370 0.00533 0.02379 -0.00204 0.01483 88 C5 DZZ -0.00465 -0.01585 -0.00041 0.01196 0.00127 89 C5 DXY 0.03072 -0.02671 -0.03239 0.00656 -0.02656 90 C5 DXZ -0.02880 -0.00162 0.02589 0.04945 0.01430 91 C5 DYZ 0.02525 -0.03393 0.01010 -0.02753 -0.01289 92 H8 S 0.09665 -0.05193 -0.09143 -0.02025 -0.06492 93 H8 S 0.10086 -0.10732 -0.23363 0.19477 -0.24239 94 H11 S 0.07357 0.02027 -0.06660 -0.02651 -0.04019 95 H11 S 0.08091 0.11190 -0.05329 -0.35536 -0.04743 96 H12 S -0.18764 0.17523 -0.06023 0.11041 0.00647 97 H12 S -0.14739 0.21351 -0.15693 0.17657 0.09670 98 Mg1 S 0.00137 0.00189 0.03556 -0.02328 0.00097 99 Mg1 S 0.01419 -0.00925 -0.23601 0.20924 -0.00359 100 Mg1 PX 0.01208 -0.02917 0.02913 0.00516 -0.00363 101 Mg1 PY -0.00281 0.00887 0.02903 -0.04242 -0.00367 102 Mg1 PZ -0.00710 0.02896 0.00336 -0.00036 -0.01828 103 Mg1 S 0.14183 0.06910 0.92476 -0.31059 0.03867 104 Mg1 PX -0.04960 0.16876 -0.16563 -0.12140 0.00448 105 Mg1 PY -0.10315 -0.03497 0.10993 -0.06927 0.06274 106 Mg1 PZ 0.05088 -0.24532 -0.09138 0.04843 0.11715 107 Mg1 S -0.20365 0.10098 0.43734 -0.24128 -0.10276 108 Mg1 PX 0.01304 0.00798 -0.05093 0.03652 0.01804 109 Mg1 PY 0.20455 -0.11938 -0.22159 -0.01771 0.11094 110 Mg1 PZ -0.02990 0.03853 0.06051 -0.02656 -0.04706 111 Mg1 DXX -0.11646 0.08232 -0.58732 0.44470 0.12424 112 Mg1 DYY 0.08737 -0.15144 -0.76406 0.55159 -0.07262 113 Mg1 DZZ 0.01274 -0.04099 -0.70441 0.47716 -0.11989 114 Mg1 DXY 0.01116 0.08614 -0.15540 -0.10927 0.23671 115 Mg1 DXZ -0.12013 -0.01578 0.07261 0.04319 0.08963 116 Mg1 DYZ 0.02170 -0.06330 -0.03392 0.06299 0.40958 117 Br1 S 0.00056 -0.00037 -0.00016 -0.00107 -0.00016 118 Br1 S 0.00298 -0.00206 0.00050 -0.00897 -0.00197 119 Br1 PX -0.00097 0.00554 -0.00565 -0.00249 0.00157 120 Br1 PY 0.00730 -0.00661 -0.00478 -0.00717 -0.00022 121 Br1 PZ 0.00004 -0.00456 0.00009 0.00114 0.00345 122 Br1 S -0.00369 0.00232 0.00675 -0.00310 -0.00126 123 Br1 PX 0.00338 -0.01935 0.01989 0.00870 -0.00553 124 Br1 PY -0.02554 0.02316 0.01709 0.02487 0.00084 125 Br1 PZ -0.00013 0.01595 -0.00037 -0.00398 -0.01220 126 Br1 S 0.03293 -0.01912 0.04642 -0.13217 -0.01107 127 Br1 PX -0.01240 0.07613 -0.08353 -0.03642 0.02721 128 Br1 PY 0.09853 -0.09189 -0.08027 -0.08914 -0.00593 129 Br1 PZ 0.00030 -0.06304 0.00202 0.01659 0.05955 130 Br1 S -0.01840 0.01867 0.18830 -0.23905 -0.06129 131 Br1 PX 0.03085 -0.16384 0.13228 0.12360 -0.11651 132 Br1 PY -0.11215 0.11584 -0.08938 0.26491 -0.01244 133 Br1 PZ -0.00840 0.13234 0.03749 -0.06456 -0.21443 134 Br1 DXX -0.00303 -0.02978 0.03228 -0.00095 -0.01946 135 Br1 DYY -0.02132 0.06287 -0.00839 0.00673 -0.00969 136 Br1 DZZ 0.02548 -0.03374 -0.02110 -0.01217 0.02852 137 Br1 DXY 0.01876 -0.08876 0.07492 0.06098 -0.07335 138 Br1 DXZ -0.03617 0.03153 0.00209 -0.01172 -0.01222 139 Br1 DYZ -0.00474 0.07946 0.01979 -0.03179 -0.13347 140 Br1 DXX -0.00154 -0.01044 0.01794 -0.00194 -0.00454 141 Br1 DYY -0.00787 0.02402 -0.00325 0.00421 -0.00140 142 Br1 DZZ 0.00922 -0.01166 -0.00152 -0.00626 0.01364 143 Br1 DXY 0.00755 -0.03425 0.02659 0.02364 -0.02777 144 Br1 DXZ -0.01383 0.01204 0.00085 -0.00455 -0.00462 145 Br1 DYZ -0.00207 0.03040 0.00842 -0.01251 -0.04965 146 Br1 DXX 0.01600 0.13688 -0.14341 0.00104 0.10001 147 Br1 DYY 0.09175 -0.27993 0.09830 -0.06354 0.05922 148 Br1 DZZ -0.11163 0.15294 0.09906 0.05419 -0.12698 149 Br1 DXY -0.08779 0.41042 -0.33275 -0.29074 0.34712 150 Br1 DXZ 0.16328 -0.14480 -0.01048 0.05586 0.05768 151 Br1 DYZ 0.02351 -0.36553 -0.10041 0.15308 0.62454 MO: 91 92 93 94 95 Eigenvalues: 1.03169 1.06748 1.07853 1.11411 1.13344 (ev): 28.07373 29.04768 29.34837 30.31650 30.84244 A A A A A 1 H1 S 0.16143 -0.07507 -0.07963 0.23122 -0.25649 2 H1 S 0.15929 0.37620 0.19775 0.11784 0.63747 3 C1 S 0.02078 -0.01356 -0.01298 0.00151 0.01392 4 C1 S 0.14904 -0.08962 -0.05195 0.13125 0.22626 5 C1 PX 0.09055 -0.17894 -0.35899 -0.11521 -0.04944 6 C1 PY -0.06860 -0.27931 -0.03766 -0.16108 -0.23234 7 C1 PZ 0.06165 -0.14950 0.41421 0.06282 -0.09150 8 C1 S -0.11366 0.17030 0.12589 -0.62628 -0.30350 9 C1 PX -0.38021 0.58940 1.21490 0.51964 -0.16667 10 C1 PY 0.36333 0.77412 0.12796 0.41977 0.44642 11 C1 PZ -0.45679 0.48415 -1.15663 0.08142 0.02891 12 C1 DXX 0.02126 -0.01549 0.04905 -0.01468 0.05903 13 C1 DYY 0.03846 -0.02703 -0.00387 0.05739 -0.06450 14 C1 DZZ 0.00091 0.00818 -0.07060 -0.02871 0.06974 15 C1 DXY -0.02105 0.05167 -0.01056 0.04173 -0.03487 16 C1 DXZ 0.02182 0.03020 -0.02941 0.01137 0.00090 17 C1 DYZ -0.00801 0.01547 0.06798 0.00328 0.01440 18 H2 S 0.06787 0.03833 -0.17097 -0.08987 0.21631 19 H2 S 0.23414 -0.55681 0.53575 0.01273 -0.18524 20 H4 S 0.10780 -0.12894 0.06116 -0.15803 0.20557 21 H4 S 0.14428 -0.16667 -1.05313 -0.08256 -0.01827 22 C2 S -0.00388 0.00891 0.00458 -0.00894 -0.00419 23 C2 S 0.06415 -0.04959 -0.24536 0.19575 0.14900 24 C2 PX 0.57076 -0.03219 0.27414 -0.35644 0.22450 25 C2 PY 0.03832 0.41063 0.10869 0.16691 0.05937 26 C2 PZ -0.09971 0.07725 -0.53587 0.10883 0.07555 27 C2 S 0.58898 0.22042 0.60081 -0.24531 0.00540 28 C2 PX -1.47452 -0.08054 -1.17160 1.15166 -0.72459 29 C2 PY 0.50479 -1.30961 -0.45209 -0.07762 -0.16158 30 C2 PZ 0.40052 -0.52071 1.58396 -0.27736 -0.24620 31 C2 DXX 0.03499 0.02664 -0.06249 0.00788 -0.00076 32 C2 DYY 0.01170 0.02776 -0.01783 0.02908 0.03557 33 C2 DZZ 0.01407 -0.03845 0.05694 0.00600 0.00925 34 C2 DXY 0.04181 -0.00826 -0.00351 -0.01023 0.00110 35 C2 DXZ -0.03921 -0.04089 0.00816 0.01140 0.00818 36 C2 DYZ -0.00762 -0.02129 -0.00576 0.01206 -0.01962 37 H5 S 0.08025 -0.11349 0.20174 0.03262 0.03019 38 H5 S 0.10835 -0.27778 0.25792 -0.09686 -0.06548 39 C3 S -0.00873 -0.01210 -0.01312 0.01575 0.00902 40 C3 S 0.27344 0.08145 0.28424 0.32529 0.13364 41 C3 PX 0.43371 0.02110 -0.20370 -0.41384 -0.03848 42 C3 PY 0.30604 -0.16355 0.19010 0.14589 -0.63276 43 C3 PZ -0.00344 -0.55127 -0.27058 -0.03667 -0.31665 44 C3 S -1.07422 -0.09075 -1.68875 -0.37279 -0.55689 45 C3 PX -1.02413 0.11756 0.18396 1.21280 -0.06336 46 C3 PY -0.97945 0.46518 -0.40470 -0.26354 1.37102 47 C3 PZ 0.09526 1.37804 0.80728 -0.24023 0.79667 48 C3 DXX -0.03523 0.00107 -0.05529 0.06285 -0.01277 49 C3 DYY 0.01652 -0.04571 0.07382 -0.01531 0.00241 50 C3 DZZ 0.03370 0.04242 -0.03299 0.03743 0.03651 51 C3 DXY -0.03644 -0.00992 0.00196 0.01940 -0.00902 52 C3 DXZ 0.04761 -0.00578 0.05945 -0.02840 0.02026 53 C3 DYZ -0.01276 -0.02707 0.00908 0.00780 0.01806 54 H3 S -0.03920 0.03436 -0.17011 0.13117 0.17998 55 H3 S 0.10245 -0.80750 -0.00665 0.19800 -0.70621 56 H7 S -0.06351 -0.33660 0.12184 0.00048 0.00016 57 H7 S -0.38973 0.40108 -0.21382 0.22208 0.83987 58 C4 S -0.00551 0.00507 0.01555 0.02874 -0.00014 59 C4 S 0.03262 -0.20504 -0.04663 0.21893 0.24931 60 C4 PX 0.25276 0.34099 -0.06805 -0.22260 -0.13076 61 C4 PY -0.07062 0.37332 0.19577 -0.18554 -0.15489 62 C4 PZ -0.39903 -0.09114 0.03645 0.07563 -0.01936 63 C4 S 0.14803 0.89031 0.51222 -0.04806 -0.65857 64 C4 PX -0.44615 -0.53999 0.26719 0.65191 0.15656 65 C4 PY 0.40146 -1.03557 -0.70304 0.21324 -0.07511 66 C4 PZ 0.95236 -0.00943 0.05134 0.26142 -0.24960 67 C4 DXX 0.03784 0.01178 0.03528 0.01011 0.03251 68 C4 DYY -0.02340 0.01901 0.00340 0.03577 0.04404 69 C4 DZZ 0.00721 -0.03686 -0.00211 0.03337 -0.03520 70 C4 DXY -0.01110 -0.00481 -0.02245 -0.04119 0.03687 71 C4 DXZ -0.02345 0.01671 0.05185 0.02391 0.01225 72 C4 DYZ 0.01910 -0.00728 -0.00512 -0.02007 -0.01064 73 H9 S -0.02911 -0.00864 0.10298 0.20427 -0.14695 74 H9 S 0.36171 -0.11764 -0.07362 0.19699 0.23388 75 H10 S -0.08817 0.09959 0.07643 0.22164 0.04961 76 H10 S -0.14609 0.14296 0.35006 -0.18617 0.02422 77 C5 S -0.01791 -0.02805 0.00974 0.03342 0.01650 78 C5 S -0.03451 -0.08195 0.04035 0.29562 0.14228 79 C5 PX 0.12971 0.17936 -0.02657 -0.00153 -0.12081 80 C5 PY 0.05503 -0.17082 -0.03395 0.17206 -0.33116 81 C5 PZ 0.21515 -0.12252 -0.04858 -0.10488 -0.29057 82 C5 S -0.04006 0.01612 -0.27189 -0.64233 -0.26043 83 C5 PX -0.70401 -0.67414 0.09775 0.58474 0.36361 84 C5 PY -0.30587 0.48613 0.15467 -0.31688 0.54881 85 C5 PZ -0.48512 0.42721 0.18574 -0.01615 0.46228 86 C5 DXX -0.01524 -0.05584 -0.00476 0.02210 0.02801 87 C5 DYY -0.00754 -0.00257 0.00638 0.03722 -0.08110 88 C5 DZZ -0.00906 -0.00008 0.00549 0.02520 0.10170 89 C5 DXY 0.00840 -0.04489 -0.02538 0.01316 -0.02472 90 C5 DXZ 0.03816 0.01571 0.01011 0.00086 -0.03774 91 C5 DYZ 0.00914 0.02291 -0.01175 -0.00876 0.00299 92 H8 S -0.11148 -0.06030 0.01944 0.18266 0.33329 93 H8 S 0.19907 -0.39165 -0.06986 0.21148 -0.57817 94 H11 S -0.09615 -0.11805 0.00724 0.23550 -0.25984 95 H11 S -0.28202 0.15064 0.15891 -0.02971 0.77418 96 H12 S -0.10896 -0.10558 0.15484 0.24174 0.06614 97 H12 S -0.37518 -0.34356 0.03662 0.48790 0.18443 98 Mg1 S 0.04449 -0.01817 -0.00598 0.04194 0.02429 99 Mg1 S -0.23218 0.15271 0.06554 -0.18535 -0.09500 100 Mg1 PX 0.00309 0.01246 0.00099 -0.00150 -0.02324 101 Mg1 PY -0.01285 -0.00671 0.00837 -0.04840 -0.04018 102 Mg1 PZ 0.00121 0.00370 0.00519 0.00646 0.01205 103 Mg1 S 1.56060 -0.34322 -0.05331 1.69647 1.08289 104 Mg1 PX 0.14953 -0.12898 0.02539 -0.03949 0.19305 105 Mg1 PY 0.31367 -0.38734 -0.33494 0.45554 0.25451 106 Mg1 PZ -0.06735 0.08297 -0.10200 -0.03760 -0.06668 107 Mg1 S 0.42620 -0.03908 -0.05620 0.28051 0.20953 108 Mg1 PX -0.08269 -0.11888 0.01743 -0.04397 0.00672 109 Mg1 PY -0.22720 -0.06576 -0.05074 0.04461 -0.05330 110 Mg1 PZ 0.01849 0.01242 -0.04846 -0.01526 0.05511 111 Mg1 DXX -0.69410 0.49770 0.07579 -0.69433 -0.64728 112 Mg1 DYY -1.12598 0.49785 0.50831 -1.10282 -0.42048 113 Mg1 DZZ -0.80918 0.29836 -0.07098 -0.74861 -0.49174 114 Mg1 DXY -0.05048 0.48609 -0.08500 0.37069 -0.39197 115 Mg1 DXZ -0.06183 -0.08814 0.07655 -0.06725 0.08408 116 Mg1 DYZ 0.07567 -0.15591 0.51375 0.04336 0.00729 117 Br1 S -0.00116 0.00022 0.00037 -0.00080 -0.00018 118 Br1 S -0.01098 0.00288 0.00420 -0.01396 -0.00701 119 Br1 PX -0.00228 -0.00176 0.00137 -0.00331 0.00082 120 Br1 PY -0.01433 0.00353 0.00244 -0.00659 -0.00372 121 Br1 PZ 0.00125 -0.00032 -0.00228 0.00083 0.00143 122 Br1 S -0.00144 0.00043 0.00211 -0.01653 -0.01225 123 Br1 PX 0.00810 0.00596 -0.00481 0.01160 -0.00266 124 Br1 PY 0.05087 -0.01273 -0.00879 0.02383 0.01344 125 Br1 PZ -0.00445 0.00119 0.00785 -0.00302 -0.00506 126 Br1 S -0.05587 -0.01633 0.02230 -0.08850 -0.03366 127 Br1 PX -0.03564 -0.00776 0.01790 -0.04149 -0.00605 128 Br1 PY -0.23154 0.06330 0.04753 -0.13551 -0.07622 129 Br1 PZ 0.02172 -0.00979 -0.01634 0.01724 0.02350 130 Br1 S -0.11556 0.02574 0.09932 -0.45032 -0.26056 131 Br1 PX 0.00347 -0.07583 0.01232 -0.03771 0.12920 132 Br1 PY 0.20488 0.06923 -0.05355 0.27269 0.15954 133 Br1 PZ -0.01312 0.02584 -0.13142 -0.03232 -0.05020 134 Br1 DXX -0.03278 -0.02387 0.01096 -0.05594 -0.00495 135 Br1 DYY 0.06616 0.03084 -0.03045 0.08209 0.02513 136 Br1 DZZ -0.03610 -0.00769 0.02071 -0.03188 -0.02300 137 Br1 DXY -0.00267 -0.07310 0.01304 -0.03444 0.06753 138 Br1 DXZ -0.00561 0.01374 -0.02372 0.00369 -0.00779 139 Br1 DYZ -0.01282 0.01575 -0.08883 -0.01678 -0.01095 140 Br1 DXX 0.00492 -0.01860 -0.00268 0.00206 0.01168 141 Br1 DYY 0.03247 0.00621 -0.01502 0.04341 0.01831 142 Br1 DZZ 0.00412 -0.01264 0.00095 0.01024 0.00553 143 Br1 DXY -0.00271 -0.02514 0.00548 -0.01350 0.02217 144 Br1 DXZ -0.00164 0.00480 -0.00843 0.00155 -0.00264 145 Br1 DYZ -0.00345 0.00491 -0.03218 -0.00479 -0.00316 146 Br1 DXX 0.18517 0.09467 -0.06644 0.31980 0.05818 147 Br1 DYY -0.20362 -0.21482 0.10950 -0.28582 -0.05303 148 Br1 DZZ 0.19749 0.01632 -0.11429 0.20435 0.14552 149 Br1 DXY 0.02930 0.33965 -0.06989 0.18131 -0.31938 150 Br1 DXZ 0.02303 -0.06450 0.11389 -0.02024 0.03738 151 Br1 DYZ 0.04902 -0.06841 0.43118 0.07134 0.04758 MO: 96 97 98 99 100 Eigenvalues: 1.16165 1.17311 1.18499 1.19603 1.21716 (ev): 31.61012 31.92188 32.24530 32.54567 33.12056 A A A A A 1 H1 S -0.12049 -0.30176 0.36300 -0.04127 -0.21069 2 H1 S 0.37989 0.69647 -0.77213 0.05247 0.60146 3 C1 S 0.00577 -0.00182 -0.00870 0.00605 0.00770 4 C1 S 0.24209 0.03867 -0.11761 0.18178 -0.11650 5 C1 PX 0.13698 -0.11099 0.19622 -0.27222 -0.21085 6 C1 PY -0.11627 -0.32511 0.40677 0.07897 -0.26133 7 C1 PZ -0.14894 -0.15468 0.11222 0.59864 0.08987 8 C1 S -0.79738 0.44553 0.14185 -0.46714 0.56278 9 C1 PX -0.17719 0.09405 -0.10786 0.17588 0.10475 10 C1 PY 0.25184 0.66804 -0.45537 -0.18651 0.56678 11 C1 PZ 0.48592 -0.03066 0.01237 -0.63350 -0.11963 12 C1 DXX 0.01457 0.02179 -0.03876 0.13582 0.06338 13 C1 DYY -0.02005 -0.07167 0.09333 -0.01792 -0.08557 14 C1 DZZ 0.04764 0.07647 -0.09031 -0.07842 0.02671 15 C1 DXY 0.01022 -0.03707 0.03970 0.01170 -0.00258 16 C1 DXZ 0.00391 0.05071 0.00501 -0.10975 0.00105 17 C1 DYZ 0.00576 0.03817 -0.02375 -0.10285 -0.03327 18 H2 S 0.09454 0.29465 -0.28038 -0.56058 0.03944 19 H2 S -0.29780 -0.52640 0.35374 1.13300 -0.18657 20 H4 S 0.04080 -0.09233 -0.16129 0.61606 0.23084 21 H4 S 0.28996 -0.10034 0.18794 -0.89023 -0.50780 22 C2 S -0.00061 0.00397 0.00032 0.00528 0.00089 23 C2 S -0.13225 0.09850 -0.28611 0.02474 0.31500 24 C2 PX 0.07062 0.17870 0.05221 -0.06735 0.00813 25 C2 PY 0.22192 -0.10003 0.31056 0.01324 -0.13889 26 C2 PZ 0.15697 0.04600 0.19362 0.20574 0.09181 27 C2 S 0.75456 -0.51661 0.76367 0.03582 -1.28605 28 C2 PX -0.20460 -0.59388 -0.19523 0.42322 0.21194 29 C2 PY -0.86370 0.36147 -0.88995 -0.02212 0.53079 30 C2 PZ -0.16032 -0.40513 -0.36424 -0.61465 -0.65041 31 C2 DXX 0.00334 -0.01636 -0.00537 0.00209 0.00686 32 C2 DYY 0.01050 0.02593 -0.02693 -0.01227 0.04266 33 C2 DZZ -0.01423 0.00144 -0.01309 0.02069 -0.02253 34 C2 DXY -0.01351 -0.03947 0.03041 0.04201 -0.04089 35 C2 DXZ -0.01364 -0.01278 0.01427 0.02660 -0.00366 36 C2 DYZ 0.01659 -0.01844 0.02748 -0.03927 -0.02750 37 H5 S 0.08260 -0.04729 0.09809 -0.00160 -0.23395 38 H5 S -0.42815 0.01272 -0.69962 -0.37730 0.18633 39 C3 S -0.00410 0.00402 -0.00625 -0.00145 0.00735 40 C3 S 0.08291 0.02338 -0.06407 -0.24436 -0.69048 41 C3 PX 0.07447 -0.04503 0.07336 0.18224 0.07828 42 C3 PY -0.04324 -0.03459 0.07414 -0.22956 0.51082 43 C3 PZ -0.00386 0.05123 0.09105 -0.23215 0.02690 44 C3 S -0.34163 -0.34531 -0.29950 0.92767 2.19877 45 C3 PX -0.64422 0.58545 -0.21382 -0.06148 0.34562 46 C3 PY 0.48992 0.08146 -0.02328 0.47626 -0.86649 47 C3 PZ 0.38352 0.20499 0.19088 0.37901 -0.38281 48 C3 DXX -0.01561 -0.00324 -0.02175 -0.03272 -0.06897 49 C3 DYY 0.06964 0.03823 0.05418 -0.07129 0.05244 50 C3 DZZ -0.05157 -0.03078 -0.06208 0.06728 -0.07740 51 C3 DXY -0.00867 0.00225 -0.03355 -0.00223 0.00823 52 C3 DXZ -0.02469 0.00890 -0.04032 -0.03851 -0.02549 53 C3 DYZ 0.01125 -0.02697 -0.01105 0.03480 -0.00014 54 H3 S -0.07716 -0.15038 -0.22368 0.37521 0.08623 55 H3 S -0.00553 0.10631 0.22298 -0.85262 0.05362 56 H7 S 0.15626 0.06947 0.04783 -0.13035 0.51824 57 H7 S -0.05369 -0.06184 -0.25507 0.33081 -1.35446 58 C4 S 0.00983 -0.00532 -0.00456 -0.01017 -0.01432 59 C4 S -0.20002 0.04852 -0.10038 -0.07354 -0.09697 60 C4 PX -0.10970 0.05504 -0.08728 -0.01454 0.18116 61 C4 PY 0.39334 0.37547 0.27435 0.05437 -0.01220 62 C4 PZ 0.67655 0.14260 0.13056 0.13048 0.05451 63 C4 S 0.10753 0.14854 0.03415 -0.03672 0.28044 64 C4 PX 0.27720 -0.18701 0.32003 0.08703 -0.60538 65 C4 PY -0.80980 -1.00831 -0.50476 -0.07033 0.14105 66 C4 PZ -1.49641 -0.11852 -0.31267 -0.29214 0.08169 67 C4 DXX -0.06802 0.06118 0.02436 -0.02250 -0.03352 68 C4 DYY -0.09831 -0.06536 -0.08830 -0.02794 -0.01631 69 C4 DZZ 0.12194 0.02004 0.03816 0.01542 0.01148 70 C4 DXY 0.02937 -0.04364 0.05085 -0.01069 0.02994 71 C4 DXZ -0.01722 0.01157 0.04904 -0.04547 0.03775 72 C4 DYZ -0.01051 0.07015 0.03217 0.03568 0.04919 73 H9 S 0.44935 0.13421 0.16650 0.08707 0.11728 74 H9 S -1.57840 -0.40407 -0.43858 -0.32101 -0.15369 75 H10 S -0.24317 -0.20072 -0.27227 -0.10144 0.00527 76 H10 S 0.81521 1.01858 0.57456 0.12288 -0.13334 77 C5 S 0.00466 0.00280 -0.00967 -0.00407 0.01695 78 C5 S 0.02471 0.05531 -0.04227 -0.05211 -0.69792 79 C5 PX 0.26972 -0.36432 -0.21590 -0.07809 0.12431 80 C5 PY -0.15469 0.67624 -0.15758 0.22423 -0.14071 81 C5 PZ 0.47501 -0.21157 -0.45362 0.09403 -0.28449 82 C5 S 0.21472 -0.39349 0.28405 0.20446 1.06572 83 C5 PX -0.28335 0.45905 0.22722 0.05972 -0.23939 84 C5 PY 0.48730 -1.00741 0.33504 -0.29253 0.04944 85 C5 PZ -0.72523 0.48510 0.56858 -0.23566 0.54980 86 C5 DXX 0.09471 -0.09579 -0.03898 -0.00424 -0.08080 87 C5 DYY -0.00916 0.10549 -0.09239 0.04594 -0.09067 88 C5 DZZ -0.06622 -0.00672 0.12353 -0.04747 0.03888 89 C5 DXY -0.02932 0.09276 0.03993 0.04295 -0.05029 90 C5 DXZ 0.04577 -0.04865 -0.04512 -0.00971 0.05992 91 C5 DYZ -0.02719 0.03467 0.06412 0.02086 -0.00097 92 H8 S -0.22830 0.04052 0.46903 -0.11947 0.44638 93 H8 S 0.68632 -0.10160 -0.97573 0.31165 -0.95045 94 H11 S -0.06553 0.43439 -0.30234 0.18902 -0.04172 95 H11 S 0.23891 -0.99290 0.46205 -0.48131 0.02258 96 H12 S 0.32865 -0.46954 -0.39158 -0.19695 0.32478 97 H12 S -0.84205 1.22193 0.49892 0.17444 -0.50086 98 Mg1 S 0.01499 0.00722 0.00844 0.00385 -0.00167 99 Mg1 S -0.03812 -0.04438 0.01675 -0.04058 -0.01418 100 Mg1 PX -0.02222 -0.01140 -0.01497 -0.00542 0.01319 101 Mg1 PY -0.02108 -0.01379 -0.01518 -0.00780 -0.00916 102 Mg1 PZ 0.00018 0.00306 -0.00269 -0.00676 -0.00567 103 Mg1 S 0.75536 0.25291 0.57139 0.05822 -0.18823 104 Mg1 PX 0.10387 0.12849 0.06489 0.01146 -0.06536 105 Mg1 PY -0.04707 0.17657 -0.09722 0.13347 0.20029 106 Mg1 PZ 0.04432 -0.00268 0.09284 0.07874 0.05959 107 Mg1 S 0.17777 -0.00260 0.02017 0.15626 0.11326 108 Mg1 PX -0.04407 0.04623 0.00512 -0.00333 -0.03872 109 Mg1 PY -0.26173 -0.10737 -0.06102 -0.18274 -0.07691 110 Mg1 PZ -0.02142 -0.00575 -0.09166 -0.03540 0.02628 111 Mg1 DXX -0.47149 -0.27000 -0.25649 -0.10496 0.12217 112 Mg1 DYY -0.04829 -0.17772 0.18933 -0.18772 -0.05042 113 Mg1 DZZ -0.30510 -0.11838 -0.12411 -0.06405 0.05667 114 Mg1 DXY -0.02529 -0.10513 0.05581 0.02948 0.13004 115 Mg1 DXZ 0.01808 0.02702 0.00392 -0.02716 -0.07582 116 Mg1 DYZ -0.04422 -0.05122 -0.07900 -0.16092 -0.18633 117 Br1 S 0.00118 0.00059 0.00071 0.00044 0.00007 118 Br1 S 0.00572 0.00308 0.00057 0.00303 -0.00097 119 Br1 PX 0.00038 0.00107 0.00093 0.00040 -0.00130 120 Br1 PY 0.00227 0.00012 0.00318 -0.00041 0.00033 121 Br1 PZ -0.00125 -0.00022 -0.00211 -0.00054 0.00114 122 Br1 S -0.00815 -0.00298 -0.01289 -0.00028 -0.00382 123 Br1 PX -0.00133 -0.00373 -0.00330 -0.00141 0.00453 124 Br1 PY -0.00790 -0.00032 -0.01119 0.00152 -0.00114 125 Br1 PZ 0.00437 0.00080 0.00740 0.00196 -0.00392 126 Br1 S 0.09230 0.05992 0.01453 0.05278 -0.00880 127 Br1 PX 0.00270 0.01236 0.01266 0.00650 -0.01514 128 Br1 PY 0.02383 -0.00531 0.03908 -0.01032 0.00048 129 Br1 PZ -0.01607 -0.00408 -0.02873 -0.01209 0.01042 130 Br1 S 0.05572 0.05870 -0.17489 0.09409 -0.07520 131 Br1 PX 0.03479 -0.00439 0.02076 -0.02781 0.00457 132 Br1 PY 0.07327 0.01559 0.15034 0.01137 0.07780 133 Br1 PZ 0.01253 0.02264 0.02631 0.06896 0.02458 134 Br1 DXX -0.01573 -0.00472 -0.01989 -0.00383 -0.00684 135 Br1 DYY 0.03179 0.01223 0.03445 0.01187 0.01645 136 Br1 DZZ -0.01281 -0.00515 -0.01527 -0.00572 -0.01040 137 Br1 DXY 0.02046 0.01273 0.01216 -0.00355 -0.00875 138 Br1 DXZ -0.00210 0.00098 -0.00053 0.00494 0.00425 139 Br1 DYZ -0.00788 0.00479 -0.00651 0.01782 0.01749 140 Br1 DXX -0.00130 0.00213 -0.00287 0.00068 -0.00085 141 Br1 DYY 0.01430 0.00629 0.01653 0.00474 0.00711 142 Br1 DZZ -0.00075 0.00175 -0.00185 0.00004 -0.00173 143 Br1 DXY 0.00700 0.00411 0.00467 -0.00126 -0.00280 144 Br1 DXZ -0.00075 0.00026 -0.00030 0.00155 0.00140 145 Br1 DYZ -0.00259 0.00171 -0.00236 0.00581 0.00540 146 Br1 DXX 0.09569 0.03517 0.11606 0.02617 0.04096 147 Br1 DYY -0.13440 -0.03456 -0.16591 -0.04162 -0.07857 148 Br1 DZZ 0.08462 0.03906 0.09714 0.03561 0.05666 149 Br1 DXY -0.10113 -0.06098 -0.06550 0.01867 0.04315 150 Br1 DXZ 0.01064 -0.00437 0.00363 -0.02395 -0.02134 151 Br1 DYZ 0.03826 -0.02474 0.03427 -0.08804 -0.08501 MO: 101 102 103 104 105 Eigenvalues: 1.22042 1.22663 1.24503 1.25193 1.27991 (ev): 33.20934 33.37821 33.87904 34.06666 34.82819 A A A A A 1 H1 S 0.37620 -0.06519 -0.08568 0.06068 0.03227 2 H1 S -0.81799 -0.00875 0.14466 -0.16563 0.26436 3 C1 S 0.00443 -0.01786 -0.00599 0.00757 0.02800 4 C1 S -0.18442 -0.26424 0.56237 -0.47832 0.64082 5 C1 PX 0.30208 -0.08836 0.18275 0.05439 0.20093 6 C1 PY 0.33165 0.01434 0.07384 -0.02386 0.05212 7 C1 PZ -0.11655 0.13629 0.01088 -0.25322 -0.13958 8 C1 S 0.75689 1.25279 -1.35192 -0.19324 -1.87383 9 C1 PX -0.44864 0.15861 -0.22116 0.35615 -0.32967 10 C1 PY -0.40109 0.22561 -0.13084 -0.21395 -0.10987 11 C1 PZ -0.18460 -0.41825 0.00784 0.97908 0.23839 12 C1 DXX -0.05202 0.01969 0.01481 -0.06486 0.03399 13 C1 DYY 0.09508 -0.01969 0.05087 -0.06596 0.04208 14 C1 DZZ -0.05273 -0.03465 0.02416 0.00935 0.04701 15 C1 DXY -0.02054 -0.01805 -0.01956 0.09369 -0.00152 16 C1 DXZ 0.07088 0.02813 0.00900 -0.07978 0.00163 17 C1 DYZ 0.01306 0.01485 0.02141 0.03952 0.02309 18 H2 S 0.00338 -0.03676 -0.04593 0.19675 0.13898 19 H2 S 0.11763 0.02255 0.33791 -0.85975 0.15428 20 H4 S -0.35886 -0.18101 -0.19758 0.26046 0.02377 21 H4 S 0.51980 -0.44804 0.54955 -0.22969 0.63874 22 C2 S -0.01085 0.00081 0.01468 -0.01598 0.00655 23 C2 S 0.25454 -0.33903 -0.51137 -0.26586 0.14118 24 C2 PX 0.19679 0.05611 0.12155 -0.31448 0.04300 25 C2 PY -0.16540 0.05103 0.25916 0.26355 0.20418 26 C2 PZ -0.26308 0.57502 0.40422 -0.27103 0.05023 27 C2 S -0.99126 -0.07759 1.58067 1.22006 0.39929 28 C2 PX -0.72870 -0.21351 -0.38737 1.01662 -0.13575 29 C2 PY 0.39174 0.18797 -0.76268 -1.36993 -0.59369 30 C2 PZ 0.37753 -1.70817 -0.51172 1.09532 0.38887 31 C2 DXX 0.03548 -0.11513 -0.05458 -0.02684 0.01616 32 C2 DYY 0.02763 -0.03050 -0.06032 0.00794 0.02980 33 C2 DZZ -0.04628 0.03743 0.05936 -0.01462 0.01757 34 C2 DXY 0.02962 -0.04086 -0.01217 -0.00813 0.00257 35 C2 DXZ 0.07129 0.03741 0.00222 -0.07004 0.01020 36 C2 DYZ 0.00305 0.04194 0.05957 0.06428 0.03348 37 H5 S -0.23969 0.31679 0.56016 0.08590 0.23668 38 H5 S 0.74961 -1.40304 -1.40666 -0.02175 -0.19604 39 C3 S 0.01315 -0.00413 -0.00152 0.00066 0.03092 40 C3 S -0.58925 -0.56783 0.16886 -0.57063 -0.09513 41 C3 PX -0.16515 -0.28135 0.11324 0.26084 0.16046 42 C3 PY -0.22080 0.11258 -0.07252 0.11907 0.36114 43 C3 PZ -0.46996 -0.05984 -0.04452 -0.19205 -0.33429 44 C3 S 1.01386 1.60386 -0.80462 1.11517 0.29219 45 C3 PX 0.23923 1.23511 -0.42099 -1.33793 -0.73454 46 C3 PY 0.45328 -0.04286 0.32837 0.24756 -0.54682 47 C3 PZ 0.82503 0.25301 0.32277 0.38971 0.32401 48 C3 DXX -0.10260 -0.08070 0.01514 -0.04673 -0.06891 49 C3 DYY -0.06169 0.02578 0.00539 0.01786 0.03536 50 C3 DZZ 0.06808 -0.03687 -0.00936 -0.06799 0.03460 51 C3 DXY -0.04251 0.01045 0.03742 0.08036 0.00457 52 C3 DXZ 0.01274 0.06083 0.05114 -0.00089 0.01183 53 C3 DYZ 0.04775 -0.02582 0.01942 0.03761 0.04867 54 H3 S 0.51472 0.07072 -0.02424 0.07118 0.48484 55 H3 S -1.37005 -0.47517 -0.07653 -0.56298 -0.58619 56 H7 S -0.01221 0.24574 -0.02336 0.31305 0.38622 57 H7 S 0.22060 -0.54790 0.28590 -0.56975 -0.80451 58 C4 S -0.00752 -0.01969 -0.00065 -0.00198 0.02828 59 C4 S 0.11082 0.36347 -0.12202 0.19157 0.48447 60 C4 PX 0.05450 0.08773 -0.02609 -0.29693 0.03487 61 C4 PY 0.12470 0.21635 -0.11967 -0.02436 0.00486 62 C4 PZ 0.02243 -0.28687 -0.04657 -0.04315 0.05303 63 C4 S -0.27915 -0.47266 0.13946 -1.49235 -1.02905 64 C4 PX -0.27309 -0.55071 0.04322 1.01676 -0.06954 65 C4 PY -0.28158 -0.62836 0.01651 0.17259 0.00768 66 C4 PZ 0.00458 0.51906 -0.05024 -0.72722 0.10892 67 C4 DXX 0.00879 0.10731 -0.03831 -0.01496 0.04264 68 C4 DYY -0.03674 0.00513 0.08129 0.07167 0.02384 69 C4 DZZ 0.03665 -0.04971 -0.06521 -0.06498 0.03883 70 C4 DXY -0.03668 -0.01841 -0.01120 0.06139 0.01681 71 C4 DXZ -0.00994 0.00061 0.00708 -0.04299 -0.02533 72 C4 DYZ 0.03865 -0.01240 0.01093 -0.03552 0.02768 73 H9 S 0.11399 -0.43016 -0.12787 -0.35524 0.23460 74 H9 S -0.11819 0.69590 0.12998 0.22903 0.16000 75 H10 S -0.19208 -0.24262 0.30507 0.10529 0.14849 76 H10 S 0.49482 0.71490 -0.49951 -0.15973 0.10397 77 C5 S 0.01605 -0.00173 0.01707 -0.00810 0.01969 78 C5 S -0.43883 0.30763 -0.88822 -0.19657 0.83791 79 C5 PX 0.06286 -0.21531 0.25748 0.04605 -0.14253 80 C5 PY 0.19237 -0.01375 0.17183 0.05169 -0.01846 81 C5 PZ 0.05032 0.17189 -0.09135 0.07561 -0.07225 82 C5 S 0.68778 -1.17452 1.93702 1.35353 -1.89440 83 C5 PX -0.10526 0.28231 -0.43538 0.12771 0.31842 84 C5 PY -0.43719 -0.21238 -0.04037 0.55275 0.15186 85 C5 PZ -0.06543 0.20234 0.16820 -0.40118 -0.10188 86 C5 DXX -0.04078 0.04434 -0.10873 0.03550 0.08329 87 C5 DYY 0.01057 0.01590 0.02225 0.02893 0.02749 88 C5 DZZ -0.04489 -0.01398 -0.06819 -0.06724 0.05567 89 C5 DXY 0.00237 -0.03786 -0.03424 0.00761 0.02719 90 C5 DXZ 0.04748 -0.00318 0.00633 -0.08887 -0.01672 91 C5 DYZ -0.02513 -0.10436 0.04288 0.06311 0.02883 92 H8 S 0.03728 -0.39172 0.22893 -0.11179 0.06159 93 H8 S 0.05270 0.44984 -0.63859 0.04952 0.40339 94 H11 S 0.22924 -0.20918 0.50694 0.21639 -0.05972 95 H11 S -0.63841 0.26780 -0.85634 -0.09259 0.61816 96 H12 S 0.22486 0.20742 0.18539 -0.29504 -0.16104 97 H12 S -0.26804 0.19528 -0.60269 -0.15885 0.63776 98 Mg1 S 0.00152 0.00555 0.00036 0.01113 -0.01093 99 Mg1 S 0.00833 -0.04265 -0.01823 0.01505 0.01746 100 Mg1 PX -0.02077 -0.00212 -0.00103 -0.00849 0.02104 101 Mg1 PY -0.01330 -0.02148 0.02939 -0.04168 0.08742 102 Mg1 PZ 0.01163 -0.00210 -0.00574 0.02171 -0.01062 103 Mg1 S 0.12620 0.10122 -0.07242 0.72337 -0.52269 104 Mg1 PX 0.21828 0.07584 0.01377 -0.10068 -0.21769 105 Mg1 PY 0.10113 0.36419 -0.35967 0.07677 -1.07115 106 Mg1 PZ -0.11230 0.11241 0.10407 -0.19674 0.10271 107 Mg1 S -0.02693 0.11583 0.20905 0.33478 -0.10226 108 Mg1 PX -0.06275 0.04141 -0.21655 0.05066 -0.13467 109 Mg1 PY 0.04943 -0.21024 -0.26370 -0.12575 -0.37611 110 Mg1 PZ 0.09747 -0.04494 -0.02502 0.15437 0.10473 111 Mg1 DXX -0.11716 -0.18417 -0.03552 -0.28706 0.28707 112 Mg1 DYY 0.18471 -0.07539 0.02011 0.37505 -0.13729 113 Mg1 DZZ -0.05517 -0.02966 -0.03865 -0.33364 0.18900 114 Mg1 DXY -0.15159 -0.00823 -0.12108 0.26322 -0.01194 115 Mg1 DXZ 0.06028 -0.00816 0.01817 0.01941 -0.00336 116 Mg1 DYZ 0.06478 -0.18636 -0.00244 0.17427 0.07978 117 Br1 S 0.00030 0.00100 0.00049 0.00129 0.00007 118 Br1 S -0.00184 0.00252 0.00944 -0.00255 0.02336 119 Br1 PX -0.00024 0.00135 -0.00248 0.00232 -0.00286 120 Br1 PY 0.00221 0.00151 -0.00077 0.00697 -0.00622 121 Br1 PZ 0.00144 -0.00041 -0.00092 0.00064 0.00185 122 Br1 S -0.01063 -0.01222 0.01470 -0.03175 0.05773 123 Br1 PX 0.00089 -0.00471 0.00874 -0.00815 0.00991 124 Br1 PY -0.00775 -0.00516 0.00255 -0.02444 0.02136 125 Br1 PZ -0.00507 0.00148 0.00322 -0.00236 -0.00645 126 Br1 S -0.01431 0.06613 0.11289 0.00199 0.23659 127 Br1 PX -0.00837 0.01665 -0.03706 0.03141 -0.02810 128 Br1 PY 0.02597 0.00964 0.00281 0.08228 -0.04027 129 Br1 PZ 0.02329 -0.00876 -0.01351 0.01909 0.02036 130 Br1 S -0.20384 -0.08550 0.46199 -0.52717 1.42523 131 Br1 PX 0.08851 0.00199 0.07012 0.01722 -0.12202 132 Br1 PY 0.10458 0.14070 -0.20554 0.33724 -0.68734 133 Br1 PZ -0.08723 0.03946 0.04480 -0.17190 0.05759 134 Br1 DXX -0.00585 -0.01418 0.01959 -0.03490 0.04917 135 Br1 DYY 0.01318 0.03061 -0.02692 0.05624 -0.08465 136 Br1 DZZ -0.00907 -0.01479 0.01385 -0.02457 0.05191 137 Br1 DXY 0.02255 0.01250 0.00721 0.01336 -0.03979 138 Br1 DXZ -0.00415 0.00262 -0.00143 -0.00725 0.00426 139 Br1 DYZ -0.01492 0.00868 0.00323 -0.04173 0.01847 140 Br1 DXX 0.00202 0.00302 -0.00019 0.00122 -0.01162 141 Br1 DYY 0.00908 0.01697 -0.01498 0.03267 -0.05371 142 Br1 DZZ 0.00090 0.00251 -0.00178 0.00400 -0.01049 143 Br1 DXY 0.00757 0.00395 0.00174 0.00486 -0.01232 144 Br1 DXZ -0.00142 0.00076 -0.00036 -0.00227 0.00138 145 Br1 DYZ -0.00481 0.00282 0.00125 -0.01309 0.00595 146 Br1 DXX 0.04554 0.10135 -0.11211 0.22883 -0.33065 147 Br1 DYY -0.05777 -0.11865 0.12116 -0.25536 0.35369 148 Br1 DZZ 0.06225 0.10673 -0.08513 0.18069 -0.34661 149 Br1 DXY -0.11475 -0.06180 -0.03200 -0.07344 0.20187 150 Br1 DXZ 0.02131 -0.01241 0.00647 0.03646 -0.02207 151 Br1 DYZ 0.07448 -0.04349 -0.01782 0.20988 -0.09552 MO: 106 107 108 109 110 Eigenvalues: 1.28481 1.29324 1.36823 1.40912 1.59679 (ev): 34.96152 35.19095 37.23143 38.34417 43.45098 A A A A A 1 H1 S 0.49627 0.05218 -0.21705 -0.08651 -0.45417 2 H1 S -1.06863 -0.23771 -0.08995 0.06602 -0.38577 3 C1 S 0.03743 -0.00391 -0.01607 0.01296 -0.10803 4 C1 S -0.96118 -0.29738 -0.43752 0.36360 -1.36393 5 C1 PX -0.38998 -0.00765 -0.11343 0.02133 0.20798 6 C1 PY 0.38601 0.07135 -0.20770 0.05388 -0.09787 7 C1 PZ -0.15315 -0.00736 -0.10184 -0.04950 0.04835 8 C1 S 2.68359 1.21474 0.73750 -0.90801 4.16992 9 C1 PX 0.35812 -0.05500 0.45390 -0.22808 -0.86503 10 C1 PY -0.44208 0.07084 -0.27556 -0.35492 0.34302 11 C1 PZ 0.05126 -0.18252 -0.03317 -0.06709 -0.13120 12 C1 DXX -0.04623 -0.00380 -0.08347 0.00950 -0.08490 13 C1 DYY -0.04517 -0.00680 -0.02789 0.02924 -0.08178 14 C1 DZZ -0.03859 -0.02224 0.02252 0.02656 -0.03915 15 C1 DXY 0.03584 -0.01251 -0.09164 -0.03678 -0.04504 16 C1 DXZ -0.03080 0.04022 -0.11061 -0.02674 -0.02546 17 C1 DYZ 0.02959 0.00441 0.08939 0.02689 -0.04969 18 H2 S 0.52641 0.05381 0.28290 0.10073 -0.45487 19 H2 S -0.86296 -0.18340 -0.58498 0.27979 -0.48539 20 H4 S 0.55599 -0.09978 -0.01954 0.05988 -0.30584 21 H4 S -1.12389 -0.15812 -0.58618 0.34773 -0.27083 22 C2 S 0.01406 0.01039 -0.01842 0.02717 -0.01626 23 C2 S 0.14605 -0.06923 -0.52797 -0.37704 -0.35657 24 C2 PX 0.18882 0.21134 -0.16523 -0.05073 0.17844 25 C2 PY 0.05581 -0.06751 -0.09715 -0.45234 -0.01088 26 C2 PZ 0.29356 0.16987 -0.05080 0.06825 0.02458 27 C2 S -0.33136 -0.55902 1.29563 0.26027 0.43381 28 C2 PX -0.71942 -0.60598 0.82727 -0.11292 -1.52834 29 C2 PY -0.13994 0.18254 1.21377 0.20269 0.66565 30 C2 PZ -0.74235 -0.69546 0.57832 0.45817 -0.57707 31 C2 DXX -0.01724 -0.01543 -0.07966 -0.03911 -0.00469 32 C2 DYY 0.01860 -0.00906 -0.09886 -0.01523 -0.06822 33 C2 DZZ 0.03491 -0.00073 0.08528 0.00685 0.00227 34 C2 DXY 0.02172 -0.02975 0.06028 0.04367 0.02300 35 C2 DXZ -0.01593 0.02195 0.04441 0.00581 -0.02075 36 C2 DYZ -0.00465 0.01375 0.08189 -0.00323 0.02387 37 H5 S 0.17240 0.05568 0.46300 0.20682 -0.08714 38 H5 S -0.67541 -0.40456 -0.43795 0.09004 -0.37409 39 C3 S 0.01200 -0.01065 -0.01380 0.01397 -0.01625 40 C3 S 0.45894 -0.31172 -0.26951 0.34728 -0.21546 41 C3 PX -0.03143 -0.07895 -0.06152 0.15954 0.34919 42 C3 PY -0.02734 0.04625 0.05682 0.16371 -0.12578 43 C3 PZ -0.02270 -0.09590 0.04883 -0.03247 0.03680 44 C3 S -1.08794 0.53457 0.43691 -0.57178 0.69004 45 C3 PX 0.21130 0.57288 0.18147 -0.66497 -1.75897 46 C3 PY 0.18382 -0.05711 -1.06239 -0.60534 0.53883 47 C3 PZ 0.20142 0.36427 -0.73725 -0.37375 -0.03014 48 C3 DXX 0.05253 -0.04919 -0.01547 0.02870 -0.01174 49 C3 DYY 0.02046 -0.00073 -0.15550 -0.01935 -0.02634 50 C3 DZZ 0.01165 -0.01935 0.11327 0.05583 0.01013 51 C3 DXY -0.03196 0.03978 0.01119 -0.03202 0.00966 52 C3 DXZ 0.01751 0.01693 0.03453 0.01031 0.00287 53 C3 DYZ -0.01449 0.04623 0.08867 0.02199 -0.01594 54 H3 S -0.02273 0.08188 0.38175 0.18000 -0.07093 55 H3 S 0.14201 -0.50975 -0.18647 0.32019 -0.17202 56 H7 S -0.05884 0.12052 -0.36838 -0.10927 -0.04728 57 H7 S 0.43691 -0.22491 -0.19396 -0.08926 0.08543 58 C4 S 0.01426 -0.00195 -0.01599 0.02626 0.01892 59 C4 S 0.19764 -1.19286 -0.43182 0.48153 0.36649 60 C4 PX 0.08148 0.14064 -0.10171 0.07686 0.11596 61 C4 PY 0.06108 -0.34491 -0.04264 0.00368 -0.01047 62 C4 PZ 0.08389 0.17609 -0.02704 -0.03893 0.00885 63 C4 S -0.00272 3.31889 0.85146 -1.01738 -0.78160 64 C4 PX -0.36702 -0.62360 0.43599 -0.27146 -1.71449 65 C4 PY -0.41847 0.35341       !"#$%&'()*+,-./0123456789:;<=>?@ABCDEFGHIJKLMNOPQRSTUVWXYZ[\]^_`abcdefghijklmnopr§џџџstuvwxyz{|}~€ 0.91487 0.21233 -0.04289 66 C4 PZ 0.01871 -0.09690 0.54590 0.45300 0.07241 67 C4 DXX 0.03510 -0.14738 -0.06747 0.04084 0.02986 68 C4 DYY 0.00615 0.06500 -0.08763 0.00546 0.00717 69 C4 DZZ 0.01782 -0.08329 0.07657 0.05060 0.01558 70 C4 DXY -0.01808 0.01595 -0.10899 -0.03179 0.01891 71 C4 DXZ 0.02401 0.00649 -0.08654 -0.02660 -0.05576 72 C4 DYZ 0.00398 0.08338 0.02337 -0.00122 0.03276 73 H9 S 0.11673 0.31851 0.25860 0.17900 0.11543 74 H9 S -0.13023 -0.96087 -0.18968 0.44031 0.06851 75 H10 S 0.05962 0.70024 -0.32246 0.00502 0.12711 76 H10 S 0.28766 -1.79137 -0.49004 0.20208 0.20327 77 C5 S 0.02333 -0.02233 -0.01984 0.02382 0.09032 78 C5 S 0.08673 0.39037 -0.29747 0.33822 1.08752 79 C5 PX 0.09381 -0.22629 -0.05897 0.08558 0.22988 80 C5 PY 0.06696 0.01487 -0.08329 -0.02863 -0.00940 81 C5 PZ -0.02045 0.02161 -0.05222 -0.05719 -0.00090 82 C5 S -0.48608 -1.58680 0.78463 -0.81133 -3.34071 83 C5 PX -0.13836 -0.02041 -0.00302 -0.14839 -0.87370 84 C5 PY -0.12326 -0.10412 -0.35053 -0.02450 0.02731 85 C5 PZ 0.16067 0.27880 -0.34078 -0.13117 0.06476 86 C5 DXX -0.02285 -0.02068 0.00421 0.03004 0.05133 87 C5 DYY 0.03158 0.04586 -0.08216 0.00484 0.05488 88 C5 DZZ 0.00960 0.00179 0.02258 0.02878 0.05706 89 C5 DXY -0.01606 -0.04080 0.11898 0.04184 0.00407 90 C5 DXZ 0.00701 0.01425 0.11131 0.03510 0.01727 91 C5 DYZ -0.00973 0.02954 0.00440 0.01396 0.01743 92 H8 S 0.12070 -0.23451 0.14085 0.18920 0.38776 93 H8 S -0.04586 0.26577 -0.08162 0.10458 0.35282 94 H11 S 0.18661 -0.11179 -0.28327 0.05451 0.39003 95 H11 S -0.15019 0.28703 -0.16510 0.12172 0.34155 96 H12 S 0.19513 -0.25318 -0.09970 0.06515 0.28061 97 H12 S 0.00226 0.48276 -0.09571 0.05671 0.03697 98 Mg1 S -0.00461 0.00141 0.01047 -0.03925 0.00724 99 Mg1 S -0.02052 -0.02268 -0.21399 0.27499 -0.09268 100 Mg1 PX 0.00421 0.00207 0.00869 0.00033 0.01297 101 Mg1 PY 0.03350 -0.03055 -0.00310 -0.03279 -0.01010 102 Mg1 PZ -0.01109 -0.00155 0.01068 0.00139 0.00785 103 Mg1 S -0.37864 -0.11615 -0.28614 -1.55235 0.08141 104 Mg1 PX -0.00886 0.12474 -0.00622 0.12941 0.08590 105 Mg1 PY -0.37813 0.39639 0.62528 0.83819 0.23364 106 Mg1 PZ 0.14038 0.02892 -0.21390 -0.12841 -0.02243 107 Mg1 S 0.29102 0.63381 0.48796 0.02324 0.09155 108 Mg1 PX 0.00360 -0.36584 -0.09517 0.10094 -0.03348 109 Mg1 PY -0.59575 -0.14506 -0.57994 0.29127 -0.19524 110 Mg1 PZ 0.08424 0.02418 0.16014 -0.03957 0.01001 111 Mg1 DXX 0.03642 0.05974 -0.19070 0.88449 -0.12980 112 Mg1 DYY 0.10619 0.35419 -1.17612 2.64672 -0.69265 113 Mg1 DZZ 0.05641 -0.12042 -0.25558 0.74332 -0.14690 114 Mg1 DXY -0.13138 -0.06054 -0.02522 0.49130 -0.15708 115 Mg1 DXZ 0.01059 -0.04137 0.00600 -0.07018 -0.02295 116 Mg1 DYZ -0.18931 -0.16422 0.33277 -0.28659 0.11166 117 Br1 S 0.00145 0.00027 0.00004 0.00408 -0.00086 118 Br1 S 0.01854 -0.00889 0.00823 -0.00898 0.00049 119 Br1 PX 0.00289 -0.00383 -0.00248 0.00606 -0.00125 120 Br1 PY -0.00112 0.00435 -0.01080 0.02922 -0.00723 121 Br1 PZ 0.00118 0.00001 0.00207 -0.00395 0.00063 122 Br1 S 0.01929 -0.02829 0.02414 -0.10593 0.01904 123 Br1 PX -0.01015 0.01358 0.00876 -0.02149 0.00443 124 Br1 PY 0.00363 -0.01517 0.03842 -0.10337 0.02573 125 Br1 PZ -0.00405 -0.00002 -0.00740 0.01399 -0.00228 126 Br1 S 0.23563 -0.09246 0.16842 -0.06456 0.00383 127 Br1 PX 0.04156 -0.06544 -0.03233 0.08733 -0.01906 128 Br1 PY 0.00622 0.04474 -0.16509 0.40712 -0.11134 129 Br1 PZ 0.00870 0.00044 0.03603 -0.05525 0.01090 130 Br1 S 0.76161 -0.63088 0.71344 -2.02080 0.37268 131 Br1 PX -0.08792 0.26864 -0.09710 0.17808 -0.03475 132 Br1 PY -0.23416 0.35610 -0.25184 1.09426 -0.14779 133 Br1 PZ 0.05873 -0.03914 -0.03961 -0.14187 0.02086 134 Br1 DXX 0.02149 -0.01283 0.01157 -0.06332 0.00849 135 Br1 DYY -0.02191 0.03803 -0.02398 0.11758 -0.01476 136 Br1 DZZ 0.01279 -0.03221 0.02224 -0.06809 0.00843 137 Br1 DXY -0.00074 0.03712 -0.02501 0.03500 -0.00629 138 Br1 DXZ 0.00419 -0.00498 -0.00087 -0.00484 -0.00113 139 Br1 DYZ 0.02059 -0.00470 -0.00784 -0.02844 0.00221 140 Br1 DXX -0.00198 0.00611 0.00796 0.01103 -0.00166 141 Br1 DYY -0.01469 0.02472 -0.01041 0.07618 -0.01048 142 Br1 DZZ -0.00431 0.00128 0.01071 0.00968 -0.00148 143 Br1 DXY -0.00001 0.01070 -0.00849 0.01370 -0.00205 144 Br1 DXZ 0.00110 -0.00133 0.00018 -0.00185 0.00016 145 Br1 DYZ 0.00603 -0.00173 -0.00046 -0.01030 0.00121 146 Br1 DXX -0.11762 0.11030 -0.05950 0.48847 -0.07257 147 Br1 DYY 0.09507 -0.17597 0.20352 -0.61142 0.09216 148 Br1 DZZ -0.07610 0.20043 -0.11267 0.51455 -0.07399 149 Br1 DXY 0.00158 -0.18470 0.14323 -0.22290 0.04163 150 Br1 DXZ -0.01973 0.02398 0.00068 0.03042 0.00255 151 Br1 DYZ -0.10156 0.02692 0.02417 0.17342 -0.01928 MO: 111 112 113 114 115 Eigenvalues: 1.69123 1.69751 1.76595 1.82229 1.88620 (ev): 46.02077 46.19160 48.05390 49.58699 51.32601 A A A A A 1 H1 S 0.30502 0.07405 0.10445 -0.11118 -0.09279 2 H1 S 0.37744 -0.08553 0.16645 -0.14071 -0.09573 3 C1 S 0.06980 -0.00771 0.04073 -0.03087 -0.01133 4 C1 S 0.91433 -0.11773 0.33442 -0.22436 -0.11697 5 C1 PX -0.17808 0.06823 -0.00352 0.05466 -0.09158 6 C1 PY 0.04204 0.08857 -0.06839 0.05677 0.01354 7 C1 PZ 0.02198 0.04635 0.03335 -0.06490 0.04767 8 C1 S -2.61326 0.33580 -1.71054 0.90135 0.78164 9 C1 PX 0.64363 -0.14834 0.36729 -0.33994 -0.03903 10 C1 PY -0.09354 0.08560 -0.18258 0.01980 0.07525 11 C1 PZ -0.09372 0.11017 0.28361 -0.03850 -0.31403 12 C1 DXX 0.09169 0.08581 -0.10389 0.11801 -0.23514 13 C1 DYY 0.02066 -0.13512 0.02674 -0.01625 0.01519 14 C1 DZZ 0.01520 0.03117 0.11992 -0.13492 0.21403 15 C1 DXY 0.05053 0.25366 -0.00826 0.02886 0.01788 16 C1 DXZ 0.03656 0.18440 -0.05660 0.06347 0.02295 17 C1 DYZ 0.02912 -0.06558 -0.12478 0.15081 -0.30789 18 H2 S 0.27092 -0.16399 0.12145 -0.10196 -0.05652 19 H2 S 0.42143 -0.01670 0.03365 -0.05496 0.03402 20 H4 S 0.16505 0.00100 0.21273 -0.13659 0.04268 21 H4 S 0.02421 0.07188 0.03074 0.12100 -0.13658 22 C2 S 0.00157 -0.00654 -0.04248 0.07059 0.06462 23 C2 S -0.02817 -0.04180 -0.53868 1.07847 0.73090 24 C2 PX 0.05784 0.04505 -0.01135 -0.24148 0.01628 25 C2 PY -0.00082 0.01957 -0.00856 0.06862 0.01120 26 C2 PZ -0.03847 0.00039 -0.03816 -0.02553 -0.02911 27 C2 S 0.05497 0.17313 1.67615 -2.71001 -2.53461 28 C2 PX 0.91324 -0.40581 0.65182 0.11900 -0.43289 29 C2 PY -0.06740 -0.30001 -0.30432 -0.37784 -0.27190 30 C2 PZ 0.02082 -0.08469 0.45859 0.41194 0.49690 31 C2 DXX -0.05160 -0.06396 0.11345 -0.06638 0.32160 32 C2 DYY 0.01348 0.07954 -0.00883 0.10720 0.03757 33 C2 DZZ 0.04185 -0.02932 -0.17276 0.09467 -0.28969 34 C2 DXY -0.07195 -0.30626 -0.03684 0.00269 -0.09851 35 C2 DXZ -0.03449 -0.22650 0.09502 -0.04019 0.07016 36 C2 DYZ -0.04372 0.04147 0.23153 -0.05413 0.42582 37 H5 S -0.02241 -0.09749 -0.05875 0.29994 0.35645 38 H5 S 0.04507 -0.04530 -0.16918 0.53929 0.44568 39 C3 S -0.10251 0.01600 -0.05699 0.04127 0.02823 40 C3 S -1.40522 0.24836 -0.68553 0.50116 0.41265 41 C3 PX 0.02950 -0.02681 -0.09248 0.32555 -0.03577 42 C3 PY 0.02340 -0.05188 -0.06888 0.02575 0.03701 43 C3 PZ -0.02246 0.01106 0.08808 -0.01772 -0.01797 44 C3 S 3.66092 -0.66491 2.27785 -1.60742 -1.38487 45 C3 PX 0.31096 -0.24113 -0.73331 0.12981 0.90438 46 C3 PY -0.28026 0.32037 0.24799 -0.38750 -0.40504 47 C3 PZ 0.24219 0.04385 -0.16405 0.11503 0.06681 48 C3 DXX -0.02213 0.07795 -0.25448 -0.07913 -0.15370 49 C3 DYY -0.10985 -0.06118 0.01263 0.02999 0.04482 50 C3 DZZ -0.07475 0.01869 0.16872 0.10243 0.15117 51 C3 DXY 0.07131 0.34566 -0.00678 0.00452 0.11566 52 C3 DXZ 0.04467 0.25518 -0.03554 0.02271 -0.12363 53 C3 DYZ 0.00055 -0.06957 -0.30711 -0.12408 -0.19958 54 H3 S -0.44400 0.02885 -0.28526 0.15084 0.09341 55 H3 S -0.58909 0.08523 -0.25574 0.16531 0.14890 56 H7 S -0.44803 0.09437 -0.28130 0.08758 0.00639 57 H7 S -0.58340 0.21470 -0.20554 -0.00889 0.03056 58 C4 S -0.05082 0.02545 0.07734 -0.08800 -0.08301 59 C4 S -0.68589 0.33234 0.81556 -1.13181 -0.76539 60 C4 PX -0.10679 0.02681 -0.01383 -0.11703 0.12586 61 C4 PY 0.04775 0.00341 -0.07248 0.00009 0.01749 62 C4 PZ -0.06509 0.03290 0.08635 0.02422 -0.03558 63 C4 S 2.27745 -1.15776 -3.29317 3.67385 3.33037 64 C4 PX -0.94957 0.18185 -0.05611 0.35630 -0.41593 65 C4 PY 0.01048 0.03402 0.32657 -0.16648 -0.26844 66 C4 PZ 0.20867 -0.10145 -0.40831 0.29431 0.55810 67 C4 DXX -0.06593 -0.03648 0.24979 0.22649 -0.09117 68 C4 DYY -0.00328 0.07090 -0.02829 -0.09875 0.00310 69 C4 DZZ -0.00671 0.00366 -0.13508 -0.25145 0.02313 70 C4 DXY -0.04231 -0.31763 -0.01083 -0.09241 0.07791 71 C4 DXZ -0.08624 -0.28005 0.02163 0.04220 -0.05380 72 C4 DYZ -0.05539 0.01868 0.37055 0.32544 -0.09073 73 H9 S -0.20842 0.12320 0.34487 -0.25451 -0.27831 74 H9 S -0.15360 0.07023 0.18644 -0.30397 -0.09074 75 H10 S -0.20450 0.05132 0.36584 -0.27241 -0.32347 76 H10 S -0.28400 0.19230 0.14678 -0.46921 -0.22258 77 C5 S 0.09145 -0.02316 -0.02346 0.04334 0.03894 78 C5 S 1.10208 -0.26436 -0.24232 0.33370 0.27705 79 C5 PX 0.13029 -0.01284 0.09880 -0.02072 -0.15763 80 C5 PY -0.04621 -0.05675 -0.06739 -0.07025 0.04633 81 C5 PZ -0.00573 -0.04634 0.06754 0.05415 -0.04486 82 C5 S -3.67835 1.01123 1.37485 -1.59557 -1.85338 83 C5 PX -0.86492 0.20822 0.32117 -0.40684 -0.32788 84 C5 PY -0.01986 -0.03291 0.23528 -0.11496 -0.37072 85 C5 PZ 0.12783 -0.17793 -0.27773 0.19534 0.44396 86 C5 DXX 0.06608 0.04771 -0.13051 -0.21947 0.13655 87 C5 DYY 0.04159 -0.05564 0.01393 0.09790 -0.01805 88 C5 DZZ 0.03798 -0.02761 0.09365 0.16012 -0.09462 89 C5 DXY 0.03515 0.26839 0.07170 0.09289 -0.06943 90 C5 DXZ 0.08448 0.21587 -0.10695 -0.07018 0.06090 91 C5 DYZ 0.03438 -0.03136 -0.25087 -0.29467 0.22930 92 H8 S 0.36940 0.03061 -0.10465 0.10293 0.12272 93 H8 S 0.42095 -0.08447 -0.03260 0.08582 0.01571 94 H11 S 0.31721 -0.18579 -0.09993 0.08078 0.11528 95 H11 S 0.47243 -0.10236 0.00062 0.10782 0.00932 96 H12 S 0.27829 -0.07687 -0.02052 0.24666 0.13194 97 H12 S 0.13988 -0.08458 -0.23236 0.12106 0.31609 98 Mg1 S 0.00006 -0.00062 0.00168 -0.00308 -0.00284 99 Mg1 S -0.00719 0.02715 -0.03855 0.10048 0.09446 100 Mg1 PX -0.00321 -0.00911 0.00011 0.00528 0.00892 101 Mg1 PY 0.00068 0.00357 -0.00195 0.02160 0.03458 102 Mg1 PZ 0.00000 -0.00086 0.01446 -0.00391 0.01038 103 Mg1 S -0.02819 0.09229 -0.05607 0.21348 0.15720 104 Mg1 PX -0.05588 0.06460 -0.02383 -0.14671 -0.10770 105 Mg1 PY 0.03186 -0.14334 0.14649 -0.64000 -0.67899 106 Mg1 PZ -0.00380 0.03324 -0.13346 0.05961 -0.03341 107 Mg1 S 0.00988 -0.07905 0.12468 -0.02070 -0.01074 108 Mg1 PX -0.02912 -0.00822 -0.04160 -0.00903 0.02752 109 Mg1 PY 0.00082 0.05695 -0.17188 0.21945 0.18852 110 Mg1 PZ 0.00502 -0.02834 0.05920 -0.01237 0.01559 111 Mg1 DXX 0.04359 -0.04546 -0.01283 0.05117 0.05735 112 Mg1 DYY -0.07743 0.15197 -0.25772 0.86377 0.97897 113 Mg1 DZZ 0.00125 0.01013 -0.09492 0.04071 -0.00031 114 Mg1 DXY -0.00615 -0.10290 0.02168 0.22450 0.15820 115 Mg1 DXZ 0.08359 0.01880 0.08882 -0.07121 -0.00879 116 Mg1 DYZ -0.00998 -0.02968 0.21736 -0.10388 0.08359 117 Br1 S -0.00055 0.00025 0.00006 0.00217 0.00350 118 Br1 S -0.00182 0.00095 0.00208 0.00451 0.00887 119 Br1 PX -0.00077 0.00034 -0.00126 0.00096 0.00191 120 Br1 PY -0.00105 0.00104 -0.00289 0.00862 0.00834 121 Br1 PZ 0.00021 -0.00042 0.00006 -0.00105 -0.00145 122 Br1 S 0.00545 -0.00239 0.00516 -0.02960 -0.04196 123 Br1 PX 0.00273 -0.00118 0.00445 -0.00345 -0.00679 124 Br1 PY 0.00372 -0.00372 0.01027 -0.03074 -0.02982 125 Br1 PZ -0.00075 0.00148 -0.00030 0.00373 0.00509 126 Br1 S -0.05081 0.01916 0.04842 0.14343 0.29479 127 Br1 PX -0.01269 0.00188 -0.01704 0.01690 0.02916 128 Br1 PY -0.01574 0.01838 -0.04422 0.13884 0.13798 129 Br1 PZ 0.00302 -0.00661 0.00731 -0.01674 -0.01630 130 Br1 S 0.03016 -0.01965 0.17983 -0.36786 -0.37605 131 Br1 PX 0.02299 0.03556 -0.01122 0.03777 0.03206 132 Br1 PY -0.01688 -0.00785 -0.05554 0.10975 0.10369 133 Br1 PZ 0.00159 0.01063 -0.04827 -0.02076 -0.07778 134 Br1 DXX 0.00241 0.00264 0.00247 -0.00655 -0.00309 135 Br1 DYY -0.00408 -0.00184 -0.00604 0.01461 0.01128 136 Br1 DZZ 0.00016 -0.00027 0.00609 -0.00552 -0.00112 137 Br1 DXY 0.00229 0.00867 -0.00514 0.00367 0.00705 138 Br1 DXZ 0.00256 -0.00087 -0.00024 -0.00195 -0.00488 139 Br1 DYZ 0.00047 0.00061 -0.01232 -0.00334 -0.01745 140 Br1 DXX -0.00441 0.00124 0.00228 0.01511 0.03004 141 Br1 DYY -0.00538 0.00167 -0.00009 0.02169 0.03612 142 Br1 DZZ -0.00441 0.00099 0.00257 0.01490 0.02982 143 Br1 DXY -0.00024 0.00088 -0.00082 0.00146 0.00134 144 Br1 DXZ 0.00002 -0.00011 -0.00007 -0.00010 0.00002 145 Br1 DYZ 0.00018 -0.00007 -0.00009 -0.00112 -0.00051 146 Br1 DXX -0.03403 -0.00344 -0.00676 0.12622 0.18226 147 Br1 DYY 0.00048 0.00926 0.05190 -0.03234 0.05328 148 Br1 DZZ -0.02525 0.01020 -0.02428 0.12369 0.17541 149 Br1 DXY -0.00688 -0.04174 0.02900 -0.03092 -0.04630 150 Br1 DXZ -0.01029 0.00438 0.00144 0.00969 0.02247 151 Br1 DYZ -0.00352 -0.00157 0.05160 0.02564 0.08589 MO: 116 117 118 119 120 Eigenvalues: 2.01451 2.08170 2.12732 2.18118 2.21890 (ev): 54.81764 56.64591 57.88737 59.35301 60.37938 A A A A A 1 H1 S 0.18206 -0.01795 0.09025 -0.20805 0.08808 2 H1 S 0.04230 -0.09354 0.17619 -0.14744 0.03234 3 C1 S 0.04938 -0.00409 0.02783 -0.03867 0.00989 4 C1 S 0.19785 0.05344 0.35194 -0.22784 -0.18876 5 C1 PX 0.18558 -0.04420 -0.01237 -0.11071 0.12491 6 C1 PY -0.09534 0.03045 -0.02555 0.05648 -0.07691 7 C1 PZ 0.00717 0.04549 0.01752 -0.03678 0.05095 8 C1 S -2.03844 -0.07256 -1.49950 1.59772 -0.13915 9 C1 PX 0.34394 0.14567 0.65301 -0.37004 -0.18861 10 C1 PY -0.34419 -0.35838 -0.02677 -0.03641 0.08545 11 C1 PZ 0.68589 -0.27912 0.24187 -0.31044 0.03607 12 C1 DXX 0.21215 -0.00673 -0.30426 0.09700 0.01658 13 C1 DYY -0.00127 -0.16545 0.07525 -0.02656 -0.07106 14 C1 DZZ -0.18650 0.17923 0.24036 -0.06479 0.03126 15 C1 DXY 0.02744 0.45824 0.01937 0.27284 -0.18670 16 C1 DXZ 0.09459 0.17017 -0.17497 0.07194 0.14586 17 C1 DYZ 0.31090 -0.11502 -0.18744 0.05626 -0.24897 18 H2 S 0.12360 -0.04766 0.04761 -0.06962 0.07254 19 H2 S -0.18623 0.10429 -0.02197 -0.06685 -0.03349 20 H4 S 0.20067 -0.01117 0.11798 -0.14749 0.10357 21 H4 S 0.19399 -0.13800 -0.04462 -0.18373 0.02924 22 C2 S -0.12791 -0.05006 -0.10566 0.06717 0.00087 23 C2 S -1.51826 -0.68974 -1.20388 0.92212 0.10652 24 C2 PX -0.15073 0.02540 0.03751 0.01930 -0.35522 25 C2 PY -0.06361 -0.23545 0.02925 -0.09059 0.05673 26 C2 PZ 0.00215 -0.04139 0.00632 0.11128 -0.00848 27 C2 S 5.46034 2.38573 4.97551 -3.23627 -0.05717 28 C2 PX 0.48829 -0.31472 -1.10855 0.39727 0.49160 29 C2 PY 0.16824 1.75745 -0.62713 0.87875 -0.20911 30 C2 PZ 0.24344 0.71083 0.22060 -0.46928 0.16785 31 C2 DXX -0.07296 -0.15437 0.10248 -0.16530 -0.14350 32 C2 DYY 0.07793 0.25741 0.05093 0.35711 0.13441 33 C2 DZZ -0.08888 -0.09077 -0.17821 -0.13616 0.02358 34 C2 DXY -0.05050 -0.15659 0.26239 0.23593 -0.22934 35 C2 DXZ 0.08132 -0.25554 0.01943 0.11132 0.35381 36 C2 DYZ -0.05363 0.14016 0.06797 0.06264 -0.03274 37 H5 S -0.41851 0.07609 -0.39214 0.37589 0.00841 38 H5 S -0.46824 0.13776 -0.52641 0.17610 0.03636 39 C3 S 0.05572 0.02826 0.10914 -0.07586 -0.01349 40 C3 S 0.77424 0.15548 0.74453 -0.46361 -0.06063 41 C3 PX -0.05668 0.01511 -0.02399 0.02858 0.33785 42 C3 PY 0.00484 0.03015 -0.04954 -0.02064 -0.03629 43 C3 PZ -0.00522 0.03035 -0.09383 -0.01010 0.00046 44 C3 S -2.93217 -1.42674 -4.80355 3.11131 0.50894 45 C3 PX -0.29036 -0.26829 -0.10010 0.19696 -0.72640 46 C3 PY -0.15695 -1.46475 0.08698 0.61859 0.13460 47 C3 PZ 0.35512 -0.37850 1.94812 -0.32769 -0.09663 48 C3 DXX -0.31182 0.06874 0.13927 -0.18623 -0.12207 49 C3 DYY 0.09350 0.00284 0.00230 0.17901 0.09770 50 C3 DZZ 0.26584 -0.06129 -0.10824 -0.00449 0.02359 51 C3 DXY -0.01486 -0.04574 -0.16526 -0.29745 -0.27033 52 C3 DXZ -0.05076 0.05778 -0.02713 -0.18085 0.42585 53 C3 DYZ -0.26329 0.16915 0.15467 0.16466 -0.02520 54 H3 S 0.13322 0.35489 0.12608 -0.35551 -0.06271 55 H3 S 0.13443 0.22439 -0.41996 -0.17848 -0.00950 56 H7 S 0.18107 -0.20683 0.55141 -0.22624 -0.05449 57 H7 S 0.25002 -0.34872 0.34302 0.01220 -0.03819 58 C4 S -0.05498 -0.01578 -0.07396 0.04923 0.01695 59 C4 S -0.60422 -0.20848 -0.75794 0.48038 0.11431 60 C4 PX 0.13951 -0.01210 0.02046 -0.01708 -0.31455 61 C4 PY -0.02023 -0.06361 0.06785 -0.00093 0.03722 62 C4 PZ -0.02038 -0.05800 -0.00219 0.04021 0.00415 63 C4 S 2.55334 0.98230 3.60314 -2.23881 -0.85178 64 C4 PX -0.50270 0.33111 0.53936 -0.36384 0.38865 65 C4 PY -0.22034 0.66680 -1.46687 -0.19946 0.21035 66 C4 PZ 0.30924 0.90612 -0.03317 -0.97976 -0.26457 67 C4 DXX 0.10582 0.06261 0.00246 -0.01651 -0.02001 68 C4 DYY -0.07903 -0.08762 -0.02601 -0.04695 0.04167 69 C4 DZZ -0.05362 0.03426 0.00996 0.08346 -0.03345 70 C4 DXY 0.08424 0.19721 -0.29622 0.03505 -0.24483 71 C4 DXZ -0.10834 0.27267 0.04325 -0.14020 0.28476 72 C4 DYZ 0.10934 -0.00220 0.03754 0.05264 -0.03620 73 H9 S -0.18740 0.15438 -0.44215 -0.08856 0.05569 74 H9 S -0.16593 0.20410 -0.47818 -0.19254 0.01443 75 H10 S -0.12076 -0.23655 -0.02264 0.34121 0.00863 76 H10 S -0.21830 -0.28522 0.27717 0.27483 0.01952 77 C5 S 0.04185 0.00817 0.02590 -0.01653 -0.01511 78 C5 S 0.17801 0.13167 0.38995 -0.25307 0.09047 79 C5 PX -0.14199 0.03455 0.01919 -0.00299 0.14350 80 C5 PY 0.01547 0.04789 -0.02782 -0.03297 0.01705 81 C5 PZ 0.00217 0.05699 -0.01639 -0.02915 -0.03735 82 C5 S -1.50894 -0.41044 -1.49817 1.01590 0.49125 83 C5 PX -0.31607 -0.24142 -0.55192 0.39720 -0.04328 84 C5 PY -0.30823 -0.29166 0.24244 0.31608 0.04648 85 C5 PZ 0.40039 -0.31410 0.33794 0.17654 -0.05439 86 C5 DXX 0.19996 -0.15928 -0.20430 0.20360 -0.06009 87 C5 DYY -0.06356 0.05227 0.07213 -0.10548 0.08530 88 C5 DZZ -0.12277 0.11210 0.14362 -0.09785 0.00248 89 C5 DXY -0.00819 -0.27136 0.27203 0.28735 -0.12822 90 C5 DXZ 0.01451 -0.26143 0.23162 0.24079 0.17537 91 C5 DYZ 0.29869 -0.07059 -0.18924 0.07008 0.23994 92 H8 S 0.12622 0.01673 0.02935 -0.06682 -0.09612 93 H8 S -0.06521 0.19532 -0.00245 -0.18513 -0.02073 94 H11 S 0.13533 0.03536 0.07788 -0.00513 -0.09938 95 H11 S -0.06240 -0.12179 0.19844 0.03098 -0.01126 96 H12 S 0.18785 0.02196 0.09424 -0.04947 -0.10454 97 H12 S 0.20341 -0.01727 0.08175 -0.07125 -0.05416 98 Mg1 S -0.00098 -0.00233 0.00060 -0.00062 0.00071 99 Mg1 S -0.12792 -0.15055 -0.05950 -0.02581 0.00340 100 Mg1 PX 0.00279 -0.01010 -0.01304 -0.00157 -0.00354 101 Mg1 PY -0.03463 -0.03060 -0.02431 -0.01840 -0.00661 102 Mg1 PZ -0.00125 0.00672 0.00008 0.01042 0.00416 103 Mg1 S -0.60352 -0.83512 -0.17770 -0.16027 0.07213 104 Mg1 PX 0.06552 0.23814 0.19617 -0.01217 -0.04776 105 Mg1 PY 0.98827 1.06345 0.41942 0.02445 -0.04235 106 Mg1 PZ -0.11436 -0.22484 -0.04570 -0.02861 -0.02803 107 Mg1 S 0.09373 0.02979 0.05394 -0.11784 -0.04874 108 Mg1 PX -0.08041 -0.08790 -0.07443 -0.04745 0.00210 109 Mg1 PY -0.41694 -0.43774 -0.35797 -0.31218 -0.04651 110 Mg1 PZ 0.06063 0.10872 0.03681 0.08124 0.03029 111 Mg1 DXX 0.16424 0.10225 -0.04588 0.01131 -0.05192 112 Mg1 DYY -1.13651 -0.91960 -0.59387 0.02423 0.02664 113 Mg1 DZZ 0.04350 0.09963 -0.02450 0.00453 -0.01986 114 Mg1 DXY -0.15632 -0.31529 -0.23426 0.03833 0.04866 115 Mg1 DXZ 0.01387 0.01586 -0.00539 0.03111 -0.00973 116 Mg1 DYZ 0.14003 0.25905 0.08155 0.03751 0.02992 117 Br1 S -0.00936 -0.01458 -0.00813 -0.01933 -0.00463 118 Br1 S -0.02333 -0.03646 -0.01813 -0.04578 -0.01090 119 Br1 PX -0.00280 -0.00121 -0.00049 0.00059 0.00017 120 Br1 PY -0.01063 -0.00812 -0.00536 0.00339 0.00168 121 Br1 PZ 0.00169 0.00138 0.00067 0.00001 -0.00004 122 Br1 S 0.10925 0.16776 0.09985 0.22661 0.05453 123 Br1 PX 0.00995 0.00438 0.00180 -0.00212 -0.00063 124 Br1 PY 0.03794 0.02899 0.01913 -0.01215 -0.00597 125 Br1 PZ -0.00600 -0.00493 -0.00237 -0.00005 0.00015 126 Br1 S -0.91340 -1.50056 -0.80946 -2.08442 -0.50244 127 Br1 PX -0.04150 -0.02252 -0.01003 0.01145 0.00354 128 Br1 PY -0.17269 -0.13202 -0.08566 0.05848 0.02669 129 Br1 PZ 0.02561 0.02425 0.01022 0.00074 -0.00002 130 Br1 S 0.71519 0.87859 0.64799 0.96573 0.21814 131 Br1 PX -0.04237 -0.01982 -0.02268 -0.04124 -0.01125 132 Br1 PY -0.14303 -0.16087 -0.13281 -0.16124 -0.04124 133 Br1 PZ 0.02495 -0.01403 0.02391 -0.00910 -0.00999 134 Br1 DXX 0.00111 -0.00266 0.00045 -0.01535 -0.00517 135 Br1 DYY -0.02395 -0.03230 -0.01822 -0.02262 -0.00413 136 Br1 DZZ -0.00012 -0.00297 -0.00126 -0.01328 -0.00284 137 Br1 DXY -0.01251 -0.00261 -0.00149 -0.00386 -0.00082 138 Br1 DXZ 0.00225 -0.00199 -0.00067 0.00058 -0.00060 139 Br1 DYZ 0.00657 -0.00059 0.00381 -0.00273 -0.00187 140 Br1 DXX -0.10008 -0.16587 -0.09391 -0.23719 -0.05681 141 Br1 DYY -0.10483 -0.16775 -0.09499 -0.23441 -0.05644 142 Br1 DZZ -0.09947 -0.16564 -0.09353 -0.23765 -0.05742 143 Br1 DXY -0.00068 -0.00102 -0.00048 0.00107 0.00024 144 Br1 DXZ 0.00002 0.00055 0.00029 -0.00021 0.00014 145 Br1 DYZ 0.00055 0.00098 0.00002 0.00039 0.00028 146 Br1 DXX -0.50669 -0.80354 -0.46433 -1.07816 -0.25515 147 Br1 DYY -0.32546 -0.61792 -0.34560 -1.05933 -0.26405 148 Br1 DZZ -0.50601 -0.80416 -0.45861 -1.08573 -0.26316 149 Br1 DXY 0.07182 0.02590 0.01444 0.01278 0.00254 150 Br1 DXZ -0.01192 0.00517 0.00083 -0.00152 0.00220 151 Br1 DYZ -0.03991 -0.00772 -0.02205 0.01143 0.00815 MO: 121 122 123 124 125 Eigenvalues: 2.23346 2.27943 2.28559 2.30794 2.31644 (ev): 60.77559 62.02641 62.19406 62.80217 63.03367 A A A A A 1 H1 S -0.00863 -0.07001 -0.05786 0.20121 0.13435 2 H1 S 0.06216 0.07276 -0.08521 0.03217 0.02573 3 C1 S -0.00013 -0.01183 0.00390 0.00147 0.01999 4 C1 S 0.05088 0.13195 -0.04520 0.01982 -0.10028 5 C1 PX 0.01525 -0.08391 -0.00304 0.00976 0.05782 6 C1 PY -0.01414 0.04244 -0.01191 0.04325 -0.06719 7 C1 PZ 0.03432 -0.05356 0.02501 -0.01620 0.06288 8 C1 S -0.31843 0.17689 0.06313 0.00355 -0.23355 9 C1 PX -0.00823 0.11424 -0.24421 0.20084 0.00579 10 C1 PY -0.19023 0.11620 -0.13359 0.30006 0.09955 11 C1 PZ -0.12718 0.07338 0.20410 0.04144 -0.17473 12 C1 DXX 0.03304 -0.18084 0.15410 -0.12083 0.05497 13 C1 DYY -0.10396 0.09416 0.07718 -0.08027 -0.05293 14 C1 DZZ 0.06932 0.09966 -0.22186 0.20385 0.00204 15 C1 DXY 0.26895 0.08616 -0.04548 -0.28172 -0.20040 16 C1 DXZ 0.09244 -0.28478 0.20874 -0.23742 0.27384 17 C1 DYZ 0.00368 0.02687 0.36294 -0.09999 -0.26538 18 H2 S -0.05262 -0.09200 -0.05190 -0.06516 0.15789 19 H2 S 0.21909 0.00977 -0.06425 -0.07116 0.02036 20 H4 S -0.03660 -0.12439 0.18074 -0.09793 0.13613 21 H4 S 0.13549 0.01206 0.05811 -0.04780 -0.06368 22 C2 S -0.04832 -0.02561 0.01418 0.01064 -0.01046 23 C2 S -0.42570 0.22390 -0.06661 0.19941 -0.36802 24 C2 PX -0.03661 0.03802 0.01262 0.00108 -0.23281 25 C2 PY -0.11860 -0.07075 -0.00609 0.05783 0.07270 26 C2 PZ -0.01121 0.13398 0.00423 -0.02365 -0.06438 27 C2 S 1.74201 0.20634 -0.13404 -0.49433 1.10921 28 C2 PX 0.11537 -0.37636 0.38058 -0.38292 -0.11107 29 C2 PY 1.18176 -0.06792 0.24176 -0.75381 0.09358 30 C2 PZ 0.34759 -0.50765 -0.31370 0.14125 0.08472 31 C2 DXX -0.12944 -0.18516 0.21119 -0.09524 0.00120 32 C2 DYY 0.16677 0.13511 -0.02924 -0.17157 0.04860 33 C2 DZZ -0.03855 0.05045 -0.16402 0.25190 -0.04005 34 C2 DXY -0.00928 0.26653 -0.07563 -0.30471 -0.13880 35 C2 DXZ -0.06523 -0.02643 0.04746 -0.31110 0.28946 36 C2 DYZ 0.01460 0.07471 0.22921 -0.10053 -0.04056 37 H5 S -0.07517 -0.29037 0.01361 -0.05183 -0.04342 38 H5 S 0.38149 -0.00751 -0.09642 -0.05719 -0.02720 39 C3 S 0.00311 -0.01162 -0.00573 -0.00039 -0.00452 40 C3 S 0.05105 0.11343 0.03629 0.10446 0.50517 41 C3 PX -0.01972 -0.12175 0.02386 -0.15101 -0.02354 42 C3 PY -0.04164 0.05091 -0.00728 0.02485 0.11897 43 C3 PZ 0.02122 -0.02052 0.00097 -0.06598 -0.13401 44 C3 S -0.34305 0.22290 0.29980 -0.07123 -1.11657 45 C3 PX -0.21215 -0.16831 0.27850 -0.26466 0.02162 46 C3 PY -0.24079 0.07745 -0.10497 -0.29607 -0.52739 47 C3 PZ -0.10374 0.44422 0.05218 0.00876 0.74434 48 C3 DXX -0.09492 -0.10060 -0.05922 -0.01464 -0.13245 49 C3 DYY 0.11324 0.03163 0.04148 0.19355 0.15721 50 C3 DZZ -0.01899 0.08157 0.02838 -0.17453 -0.02618 51 C3 DXY -0.27110 0.16087 0.18764 0.07355 0.12264 52 C3 DXZ -0.06427 0.25172 -0.23439 -0.02093 -0.00833 53 C3 DYZ 0.10289 0.27995 0.14839 0.04658 0.57743 54 H3 S 0.01922 -0.31377 -0.09184 0.18528 -0.24395 55 H3 S 0.19608 -0.06097 0.01986 -0.00952 -0.03857 56 H7 S -0.08730 -0.03254 -0.10164 -0.26164 -0.16549 57 H7 S 0.06726 0.04947 0.00561 -0.10621 -0.03325 58 C4 S -0.00085 0.00166 -0.03157 -0.00287 -0.01992 59 C4 S -0.04392 0.20767 0.49708 0.12114 -0.12566 60 C4 PX -0.03349 0.00420 -0.09734 0.01954 0.25398 61 C4 PY -0.05048 -0.02779 -0.09415 -0.03489 -0.01448 62 C4 PZ -0.02322 0.06551 0.12101 0.03112 -0.01196 63 C4 S 0.16907 -0.27740 -0.28471 -0.10344 0.90043 64 C4 PX 0.00044 -0.08883 0.34937 -0.09436 0.21761 65 C4 PY -0.01148 0.63600 0.05152 0.10599 -0.07135 66 C4 PZ -0.20202 -0.23411 -0.22251 -0.54281 0.08125 67 C4 DXX 0.04624 -0.05935 -0.43369 0.03943 -0.08036 68 C4 DYY -0.12300 0.24150 0.22338 -0.08096 0.06423 69 C4 DZZ 0.09011 -0.16389 0.20335 0.04291 0.01728 70 C4 DXY 0.09304 -0.17390 -0.02459 0.35076 0.20288 71 C4 DXZ 0.15451 -0.17894 0.20167 0.23116 -0.27026 72 C4 DYZ 0.11566 0.45389 0.17799 0.39128 0.12476 73 H9 S -0.19125 0.02283 -0.29613 -0.24465 -0.12918 74 H9 S 0.01486 -0.00098 0.13783 -0.15773 0.01464 75 H10 S 0.14623 -0.33311 -0.25570 -0.01760 -0.14913 76 H10 S -0.09299 -0.06517 0.24517 -0.00553 -0.01080 77 C5 S 0.00075 -0.00463 -0.02092 -0.00203 0.01421 78 C5 S 0.03843 0.04424 0.21301 0.02884 -0.02851 79 C5 PX 0.02459 0.06716 0.15739 0.04460 -0.03770 80 C5 PY -0.00843 -0.00414 0.04874 -0.00240 -0.02645 81 C5 PZ -0.00173 0.00388 -0.07274 0.01875 0.02850 82 C5 S -0.03797 0.16612 0.21883 0.10123 -0.19581 83 C5 PX 0.01113 0.12580 -0.15680 0.16322 -0.03136 84 C5 PY 0.10953 -0.46364 0.00638 0.13067 0.11096 85 C5 PZ 0.20127 -0.02476 0.08501 0.40326 -0.15634 86 C5 DXX 0.04367 -0.02983 -0.38391 0.04300 0.02741 87 C5 DYY -0.07167 0.17900 0.20368 -0.16485 -0.04410 88 C5 DZZ 0.03292 -0.13980 0.20080 0.12376 0.01688 89 C5 DXY 0.15518 -0.25554 -0.13968 0.28947 0.14389 90 C5 DXZ 0.17543 -0.19102 0.31818 0.23732 -0.24199 91 C5 DYZ 0.13139 0.39234 -0.03960 0.26328 -0.26671 92 H8 S -0.10063 -0.00099 -0.17850 -0.25486 0.13140 93 H8 S -0.05244 0.04136 0.02669 -0.10717 0.02907 94 H11 S 0.04726 -0.24129 -0.14415 0.06773 0.09532 95 H11 S 0.03853 -0.11534 0.04157 0.06820 0.03576 96 H12 S 0.04256 0.14773 -0.16877 0.14967 0.08450 97 H12 S 0.01456 0.04422 -0.00480 0.02819 -0.07435 98 Mg1 S -0.00299 -0.00071 0.00111 0.00172 -0.00052 99 Mg1 S -0.04435 0.01495 -0.01862 0.04394 -0.01464 100 Mg1 PX 0.00148 -0.00353 -0.00436 0.00188 0.00318 101 Mg1 PY -0.00113 -0.00648 -0.00202 0.01389 -0.00204 102 Mg1 PZ 0.00045 -0.00477 0.00010 -0.00580 -0.00185 103 Mg1 S -0.21755 0.08205 -0.02390 0.22069 -0.09198 104 Mg1 PX 0.13347 0.04692 0.00444 -0.07035 0.00081 105 Mg1 PY 0.81198 0.02761 0.12167 -0.52060 0.18484 106 Mg1 PZ -0.14193 0.07653 0.00693 0.08049 -0.01813 107 Mg1 S 0.15462 -0.08712 -0.06270 -0.04628 0.00302 108 Mg1 PX 0.11113 0.04474 0.08052 -0.04475 0.02608 109 Mg1 PY 0.58096 0.11246 0.00167 -0.09739 0.03013 110 Mg1 PZ -0.05996 -0.02102 0.01846 0.01940 0.00486 111 Mg1 DXX 0.11008 -0.01493 -0.04644 -0.06292 0.04252 112 Mg1 DYY -1.02364 -0.14008 -0.08258 0.60120 -0.19165 113 Mg1 DZZ 0.07973 0.03750 0.00807 -0.03830 0.02571 114 Mg1 DXY -0.25068 -0.07220 -0.00095 0.10170 -0.02744 115 Mg1 DXZ 0.02391 -0.01588 0.00088 -0.06293 -0.02924 116 Mg1 DYZ 0.21700 -0.07211 -0.00598 -0.13405 0.02421 117 Br1 S 0.03957 0.00353 -0.00099 -0.00960 0.00289 118 Br1 S 0.09205 0.00810 -0.00238 -0.02147 0.00634 119 Br1 PX -0.00365 0.00022 0.00098 0.00135 -0.00042 120 Br1 PY -0.01802 -0.00207 0.00014 0.00811 -0.00250 121 Br1 PZ 0.00241 0.00078 0.00049 -0.00083 0.00056 122 Br1 S -0.46757 -0.04212 0.01187 0.11563 -0.03509 123 Br1 PX 0.01302 -0.00076 -0.00347 -0.00484 0.00151 124 Br1 PY 0.06437 0.00740 -0.00047 -0.02898 0.00893 125 Br1 PZ -0.00863 -0.00273 -0.00173 0.00299 -0.00197 126 Br1 S 4.33668 0.38981 -0.10439 -1.06998 0.32076 127 Br1 PX -0.06007 0.00215 0.01500 0.02147 -0.00655 128 Br1 PY -0.29810 -0.03379 0.00035 0.13435 -0.04175 129 Br1 PZ 0.04096 0.00943 0.00727 -0.01562 0.00842 130 Br1 S -1.79414 -0.15269 0.04636 0.39154 -0.12264 131 Br1 PX 0.04794 -0.00991 -0.03798 0.01334 -0.00670 132 Br1 PY 0.23747 0.00596 -0.00881 -0.04327 0.01806 133 Br1 PZ -0.04478 0.01251 -0.01055 0.01322 -0.00433 134 Br1 DXX 0.03910 0.00430 -0.00208 -0.01085 0.00318 135 Br1 DYY 0.02665 0.00151 -0.00022 -0.00154 0.00114 136 Br1 DZZ 0.03885 0.00338 -0.00007 -0.01251 0.00306 137 Br1 DXY -0.00325 0.00011 -0.00144 0.00567 -0.00213 138 Br1 DXZ -0.00058 0.00078 0.00030 -0.00141 -0.00049 139 Br1 DYZ -0.00055 0.00555 -0.00005 0.00177 0.00132 140 Br1 DXX 0.49582 0.04454 -0.01102 -0.12384 0.03736 141 Br1 DYY 0.48887 0.04395 -0.01182 -0.12160 0.03650 142 Br1 DZZ 0.49620 0.04470 -0.01167 -0.12352 0.03747 143 Br1 DXY -0.00162 -0.00019 0.00038 -0.00041 0.00021 144 Br1 DXZ 0.00048 -0.00014 -0.00007 0.00032 0.00025 145 Br1 DYZ 0.00166 -0.00109 0.00014 -0.00125 -0.00012 146 Br1 DXX 2.22256 0.19727 -0.05075 -0.54921 0.16625 147 Br1 DYY 2.36212 0.22003 -0.05371 -0.63093 0.18805 148 Br1 DZZ 2.22058 0.20125 -0.05703 -0.54194 0.16600 149 Br1 DXY 0.03455 0.00134 0.00547 -0.03181 0.01142 150 Br1 DXZ -0.00107 -0.00343 -0.00121 0.00586 0.00069 151 Br1 DYZ -0.01253 -0.02327 -0.00103 0.00141 -0.00717 MO: 126 127 128 129 130 Eigenvalues: 2.35294 2.41604 2.54754 2.57325 2.58737 (ev): 64.02668 65.74391 69.32225 70.02165 70.40604 A A A A A 1 H1 S 0.06361 -0.26764 -0.27057 0.03616 -0.34215 2 H1 S 0.09511 -0.03762 -0.03416 -0.01698 -0.01630 3 C1 S -0.00706 0.00124 -0.00918 0.01016 0.00705 4 C1 S 0.09226 0.06912 -0.01804 0.17821 0.04512 5 C1 PX -0.07697 -0.03193 -0.09037 -0.00176 0.00166 6 C1 PY 0.03445 -0.02537 -0.00144 0.03061 -0.06724 7 C1 PZ 0.00505 -0.03532 0.04130 -0.02616 -0.04850 8 C1 S 0.20669 -0.08337 0.36096 -0.47472 -0.23720 9 C1 PX -0.12540 -0.04852 -0.46681 0.19554 0.04471 10 C1 PY 0.32769 -0.25650 -0.12048 -0.07177 -0.31802 11 C1 PZ 0.55454 0.05184 0.20008 0.19246 -0.03111 12 C1 DXX -0.24966 -0.00162 -0.27328 -0.02621 -0.01206 13 C1 DYY 0.14735 0.22207 0.31025 -0.10790 0.42496 14 C1 DZZ 0.10332 -0.21463 -0.06356 0.13156 -0.40240 15 C1 DXY -0.32454 0.26355 -0.04922 0.24557 0.17167 16 C1 DXZ -0.22592 0.04473 0.48267 -0.01186 -0.09070 17 C1 DYZ 0.47470 -0.02304 0.25853 0.04443 -0.18630 18 H2 S -0.38034 0.15583 -0.19100 -0.04810 0.34421 19 H2 S -0.13160 -0.00877 -0.01335 0.02472 -0.06223 20 H4 S 0.12896 0.05664 0.50385 -0.01109 0.01581 21 H4 S 0.07616 0.01807 -0.01573 0.06996 0.00414 22 C2 S -0.01916 -0.01724 0.02101 -0.02166 -0.02878 23 C2 S 0.20389 0.07134 0.20376 0.33015 -0.17323 24 C2 PX -0.02204 -0.01812 -0.03695 -0.01538 -0.01848 25 C2 PY -0.07388 -0.05475 0.03202 -0.00940 -0.08549 26 C2 PZ 0.18133 0.06301 -0.00612 0.03652 -0.00859 27 C2 S 0.03794 0.23518 -0.98050 -0.09110 0.96563 28 C2 PX 0.13571 0.04185 0.09278 -0.16478 -0.06544 29 C2 PY 0.06206 -0.14429 0.00310 -0.98701 0.17999 30 C2 PZ -1.14571 -0.37870 -0.35937 -0.09027 0.09727 31 C2 DXX -0.23916 0.04441 0.24925 -0.10672 -0.04076 32 C2 DYY 0.38746 -0.16333 -0.27924 -0.67855 -0.13517 33 C2 DZZ -0.15021 0.10445 -0.01955 0.69588 0.17494 34 C2 DXY -0.22804 0.34206 -0.05513 -0.12448 -0.05329 35 C2 DXZ -0.07899 0.30388 -0.03778 0.09349 0.01103 36 C2 DYZ 0.40944 0.14747 0.21965 0.36092 0.08872 37 H5 S -0.37814 -0.27314 -0.01746 -0.57732 -0.21561 38 H5 S -0.28437 -0.12605 -0.06421 0.08903 -0.02595 39 C3 S -0.00801 0.00408 0.00644 0.01019 0.01075 40 C3 S 0.06473 0.09817 -0.34266 0.29351 0.15009 41 C3 PX 0.17062 0.05312 0.02009 0.05592 0.00994 42 C3 PY -0.03007 0.00795 -0.05839 0.01434 -0.04587 43 C3 PZ -0.03966 -0.00735 0.05859 -0.06576 -0.06288 44 C3 S 0.14429 -0.16594 1.07702 -0.82081 -0.63644 45 C3 PX 0.30070 0.02321 -0.01309 -0.06659 -0.20443 46 C3 PY -0.05507 -0.00767 0.12931 0.17479 -0.56894 47 C3 PZ 0.23184 0.17006 -0.12857 0.56144 -0.08232 48 C3 DXX -0.10956 0.03531 0.29736 -0.23578 -0.07114 49 C3 DYY 0.19794 -0.07557 -0.04719 -0.06873 0.60654 50 C3 DZZ -0.08487 0.03722 -0.17888 0.27337 -0.54308 51 C3 DXY 0.02573 0.41362 -0.13359 -0.18118 0.05150 52 C3 DXZ 0.18494 0.41426 0.02484 -0.02057 -0.00215 53 C3 DYZ 0.10199 0.00674 0.18955 0.11205 -0.15657 54 H3 S -0.02771 -0.04575 0.06024 -0.22658 0.45349 55 H3 S -0.08915 -0.02794 -0.18467 -0.00899 0.01542 56 H7 S -0.17698 -0.00617 0.04502 0.14550 -0.44970 57 H7 S 0.05185 0.01102 -0.19253 0.06635 -0.06131 58 C4 S 0.00394 0.00001 0.02795 -0.01180 -0.00803 59 C4 S -0.16017 -0.06659 0.03487 -0.10108 -0.08280 60 C4 PX 0.05988 0.04239 0.08782 0.02481 0.00249 61 C4 PY 0.02475 0.05536 0.02028 -0.00607 -0.05349 62 C4 PZ -0.03615 0.02630 -0.05337 -0.01824 -0.04663 63 C4 S 0.34592 0.20975 -0.77814 0.56264 0.44699 64 C4 PX 0.04719 -0.01431 -0.07443 0.09495 0.06946 65 C4 PY -0.27707 -0.08543 0.14095 -0.49110 0.16386 66 C4 PZ 0.28650 0.07719 -0.29888 -0.16295 0.28534 67 C4 DXX 0.04860 0.10023 0.22878 -0.05402 -0.00587 68 C4 DYY -0.05374 0.07048 -0.20169 -0.30578 0.05751 69 C4 DZZ 0.02091 -0.16671 -0.04695 0.36573 -0.03984 70 C4 DXY 0.03406 0.36207 -0.17648 -0.12526 0.03978 71 C4 DXZ 0.01551 0.31294 0.08277 -0.07358 0.02937 72 C4 DYZ -0.29986 -0.10100 0.08750 0.03398 -0.01349 73 H9 S 0.11720 0.15741 0.04076 -0.31409 0.02390 74 H9 S -0.01280 -0.03301 -0.06247 -0.06587 0.02913 75 H10 S 0.11601 -0.09790 0.19930 0.25285 -0.06186 76 H10 S -0.00350 0.01576 -0.04386 0.04126 -0.10240 77 C5 S 0.00634 0.00346 -0.01082 0.00547 0.00566 78 C5 S -0.06180 0.00702 -0.07937 0.02248 0.05930 79 C5 PX -0.05846 -0.00616 0.06126 -0.02642 -0.01015 80 C5 PY 0.01265 0.04176 -0.06363 0.00646 -0.05985 81 C5 PZ 0.00685 0.04255 0.04137 -0.03427 -0.06197 82 C5 S -0.12832 -0.12775 0.38020 -0.18082 -0.22833 83 C5 PX -0.08797 -0.00360 0.45302 -0.14324 -0.17065 84 C5 PY 0.17406 0.27490 -0.16396 0.19984 -0.20914 85 C5 PZ -0.12847 0.20648 0.12349 -0.00177 -0.25952 86 C5 DXX 0.09282 0.07082 -0.03416 0.09698 0.03729 87 C5 DYY -0.11085 -0.35331 0.07057 -0.06371 0.52256 88 C5 DZZ 0.02492 0.28211 -0.06181 -0.01964 -0.55883 89 C5 DXY 0.02503 0.19577 0.33805 -0.17886 0.06768 90 C5 DXZ -0.02479 0.15848 -0.36780 0.02537 0.07589 91 C5 DYZ -0.23977 -0.00428 0.38966 -0.16244 -0.15996 92 H8 S 0.08734 -0.23077 -0.14693 0.10143 0.45799 93 H8 S 0.00630 -0.05142 0.00151 -0.05049 0.00056 94 H11 S 0.15271 0.29278 -0.23073 0.12163 -0.34723 95 H11 S 0.01349 0.06588 0.02449 0.04967 0.02083 96 H12 S -0.10772 0.00857 0.47179 -0.17925 -0.06604 97 H12 S -0.02877 0.00130 0.00099 0.00901 -0.01056 98 Mg1 S -0.00082 0.00044 0.00164 0.00231 0.00157 99 Mg1 S -0.01011 -0.00092 -0.00084 0.06330 -0.04065 100 Mg1 PX -0.00061 0.00421 -0.00022 0.00467 0.00009 101 Mg1 PY -0.00844 0.00560 0.01160 0.02999 0.00521 102 Mg1 PZ -0.00625 -0.00672 -0.00252 -0.00773 -0.00479 103 Mg1 S -0.04814 -0.00536 0.03245 0.29339 -0.11692 104 Mg1 PX 0.01346 -0.03262 -0.01919 -0.09675 0.03014 105 Mg1 PY 0.15556 -0.04267 -0.16816 -0.59804 0.13799 106 Mg1 PZ 0.12640 0.07644 0.05391 0.11984 -0.00366 107 Mg1 S 0.00975 0.03069 0.07102 -0.03832 0.11421 108 Mg1 PX -0.04159 0.02538 -0.00306 0.01624 -0.02570 109 Mg1 PY 0.00952 -0.01314 -0.04935 0.16527 -0.08354 110 Mg1 PZ -0.03327 -0.00078 0.02224 -0.01938 0.05068 111 Mg1 DXX 0.02248 0.02232 -0.02726 -0.00842 -0.00063 112 Mg1 DYY -0.25586 0.04239 0.27929 0.80399 -0.17240 113 Mg1 DZZ 0.04563 0.01613 -0.04144 -0.07100 -0.00057 114 Mg1 DXY -0.05472 0.05164 0.04704 0.17683 -0.04592 115 Mg1 DXZ -0.02152 -0.01097 -0.01061 -0.02993 -0.01100 116 Mg1 DYZ -0.10158 -0.09523 -0.08625 -0.18987 -0.01937 117 Br1 S 0.00255 -0.00010 -0.00207 -0.00273 0.00061 118 Br1 S 0.00606 -0.00026 -0.00438 -0.00759 0.00177 119 Br1 PX -0.00137 0.00039 0.00100 0.00173 -0.00045 120 Br1 PY -0.00289 0.00054 0.00363 0.00936 -0.00195 121 Br1 PZ 0.00090 0.00043 0.00000 -0.00087 0.00109 122 Br1 S -0.02979 0.00097 0.02607 0.02882 -0.00624 123 Br1 PX 0.00486 -0.00141 -0.00354 -0.00617 0.00161 124 Br1 PY 0.01032 -0.00195 -0.01297 -0.03343 0.00695 125 Br1 PZ -0.00317 -0.00151 0.00003 0.00315 -0.00385 126 Br1 S 0.29418 -0.01648 -0.23712 -0.36543 0.08084 127 Br1 PX -0.02142 0.00745 0.01510 0.02776 -0.00739 128 Br1 PY -0.04705 0.00914 0.05904 0.15149 -0.03118 129 Br1 PZ 0.01070 0.00414 -0.00137 -0.01593 0.01519 130 Br1 S -0.05753 -0.01171 0.04754 -0.15746 0.03612 131 Br1 PX 0.02367 -0.02064 0.00217 0.02243 0.00202 132 Br1 PY -0.00912 0.01410 0.01489 0.07654 -0.01252 133 Br1 PZ 0.02453 0.00773 -0.00797 -0.00612 -0.00918 134 Br1 DXX 0.00498 -0.00151 -0.00359 -0.00933 0.00266 135 Br1 DYY -0.00085 0.00279 0.00402 0.01339 -0.00226 136 Br1 DZZ 0.00280 -0.00174 -0.00524 -0.01273 0.00157 137 Br1 DXY -0.00004 -0.00274 0.00324 0.00620 -0.00070 138 Br1 DXZ 0.00128 0.00162 -0.00011 -0.00017 0.00034 139 Br1 DYZ 0.00741 0.00380 -0.00020 -0.00124 0.00331 140 Br1 DXX 0.03259 -0.00159 -0.02691 -0.03700 0.00764 141 Br1 DYY 0.03262 -0.00250 -0.02779 -0.04048 0.00859 142 Br1 DZZ 0.03328 -0.00154 -0.02629 -0.03562 0.00814 143 Br1 DXY -0.00052 0.00105 -0.00075 -0.00116 0.00003 144 Br1 DXZ -0.00026 -0.00056 -0.00002 -0.00011 -0.00008 145 Br1 DYZ -0.00167 -0.00120 -0.00017 -0.00033 -0.00115 146 Br1 DXX 0.14016 -0.00245 -0.11985 -0.14794 0.03074 147 Br1 DYY 0.17820 -0.02269 -0.16707 -0.28289 0.05831 148 Br1 DZZ 0.14739 -0.00144 -0.11420 -0.13668 0.03382 149 Br1 DXY 0.00538 0.00791 -0.01608 -0.03462 0.00508 150 Br1 DXZ -0.00562 -0.00535 0.00101 0.00245 -0.00169 151 Br1 DYZ -0.03106 -0.01325 0.00350 0.01312 -0.01290 MO: 131 132 133 134 135 Eigenvalues: 2.66309 2.67223 2.71112 2.77567 2.79177 (ev): 72.46626 72.71503 73.77344 75.52992 75.96787 A A A A A 1 H1 S -0.05251 -0.48273 0.01560 0.21442 -0.31879 2 H1 S -0.01572 0.04529 -0.03533 -0.04927 0.13116 3 C1 S -0.00084 -0.00183 0.00617 -0.01282 0.00265 4 C1 S -0.02772 -0.03582 0.04859 0.02575 0.00466 5 C1 PX -0.02318 -0.02719 0.01264 -0.03200 0.00225 6 C1 PY 0.00613 -0.06145 -0.00978 0.04700 -0.03970 7 C1 PZ 0.07699 -0.02749 -0.00830 -0.05291 -0.02060 8 C1 S -0.08001 0.07117 -0.17292 0.29952 0.01201 9 C1 PX -0.14252 -0.12817 0.09750 -0.05346 0.01743 10 C1 PY -0.04943 -0.24441 -0.09249 0.14032 -0.05979 11 C1 PZ 0.19886 -0.05704 -0.02254 -0.20836 -0.02405 12 C1 DXX -0.53279 -0.20353 0.06575 0.59615 -0.07219 13 C1 DYY 0.10291 0.68391 -0.04280 -0.35878 0.47162 14 C1 DZZ 0.43178 -0.47686 -0.01914 -0.28099 -0.39787 15 C1 DXY -0.01358 0.00023 0.11323 -0.14359 0.01869 16 C1 DXZ 0.44541 0.02627 -0.04930 -0.14958 -0.16513 17 C1 DYZ 0.19168 -0.21719 0.00175 -0.03462 -0.15781 18 H2 S -0.40380 0.32512 0.03700 0.19694 0.28405 19 H2 S 0.07830 -0.10203 0.03772 -0.02701 -0.12750 20 H4 S 0.47714 0.19272 -0.05656 -0.32724 0.01189 21 H4 S -0.06573 -0.05134 0.01637 0.08607 -0.02033 22 C2 S -0.00616 -0.00250 -0.02043 0.00215 -0.00698 23 C2 S -0.06300 -0.06608 -0.07949 -0.07467 -0.00891 24 C2 PX -0.06060 -0.03930 0.02501 -0.07112 0.05919 25 C2 PY 0.02733 -0.02182 -0.04330 0.03307 0.01365 26 C2 PZ 0.00732 -0.02136 -0.00861 -0.03044 0.03274 27 C2 S 0.32894 0.26744 0.51083 0.21199 0.18568 28 C2 PX -0.09005 -0.07965 -0.15279 -0.44007 -0.25398 29 C2 PY -0.08118 0.10204 0.13065 0.15343 -0.19489 30 C2 PZ 0.30682 0.12793 0.18399 -0.12604 -0.04610 31 C2 DXX 0.04108 -0.03753 0.01017 0.39700 -0.06300 32 C2 DYY -0.10002 0.12461 -0.25071 -0.12654 0.08928 33 C2 DZZ 0.05686 -0.07887 0.21966 -0.27001 -0.03487 34 C2 DXY 0.10607 -0.13151 -0.17475 0.05746 -0.32693 35 C2 DXZ -0.07003 -0.19582 -0.05414 -0.16730 -0.21505 36 C2 DYZ -0.22641 -0.09790 0.14891 0.30946 0.00212 37 H5 S 0.10687 0.09630 -0.18363 0.00297 -0.01595 38 H5 S 0.04984 -0.05152 0.15927 -0.06434 -0.05396 39 C3 S 0.00051 0.00222 0.01479 0.02950 0.00360 40 C3 S -0.02389 0.01252 0.09770 0.05346 0.03387 41 C3 PX -0.10851 -0.04669 0.01029 0.00421 -0.00886 42 C3 PY 0.02880 -0.02237 0.01146 -0.08355 0.03725 43 C3 PZ 0.01373 -0.01166 0.02737 0.10816 0.03545 44 C3 S -0.01543 -0.10813 -0.61646 -0.73029 -0.25143 45 C3 PX -0.47417 -0.20922 -0.01289 -0.03373 -0.04777 46 C3 PY -0.00550 0.04314 -0.29587 -0.27701 0.29497 47 C3 PZ -0.07009 0.05614 0.03174 0.39364 0.27808 48 C3 DXX 0.04346 0.00950 -0.14102 0.13778 -0.02792 49 C3 DYY -0.03989 0.09965 0.22784 -0.02951 -0.64011 50 C3 DZZ -0.00170 -0.11160 -0.08136 -0.16025 0.67002 51 C3 DXY -0.09823 -0.08966 -0.32122 -0.02492 -0.20425 52 C3 DXZ 0.07480 -0.02467 -0.26207 0.05754 -0.00919 53 C3 DYZ -0.01675 -0.00361 0.05067 0.32121 0.23384 54 H3 S 0.01910 0.07364 0.08589 -0.00646 -0.49163 55 H3 S 0.00775 -0.06722 0.03010 -0.02783 0.13258 56 H7 S 0.02701 -0.04429 -0.08224 0.01556 0.51493 57 H7 S -0.02567 0.04142 0.00507 -0.01923 -0.10906 58 C4 S 0.01192 0.00297 -0.00856 0.00922 0.00303 59 C4 S 0.03330 -0.00119 -0.03696 -0.07345 0.03888 60 C4 PX -0.08867 -0.03644 0.03855 0.13315 -0.00415 61 C4 PY 0.04824 0.02126 0.05619 0.03150 0.05004 62 C4 PZ -0.01886 -0.00540 0.06772 -0.04428 0.03543 63 C4 S -0.40720 -0.09009 0.33644 0.08039 -0.14265 64 C4 PX 0.05559 0.02193 0.07549 0.52549 0.03764 65 C4 PY 0.29315 -0.08797 0.12919 0.02669 -0.18792 66 C4 PZ -0.09617 -0.21918 0.34149 -0.10291 -0.14738 67 C4 DXX 0.04050 -0.01376 -0.01202 0.23058 0.02165 68 C4 DYY 0.27371 -0.17216 0.76772 -0.02379 0.14305 69 C4 DZZ -0.30422 0.19216 -0.76425 -0.20508 -0.17397 70 C4 DXY 0.14160 -0.22584 -0.11242 -0.26484 0.22722 71 C4 DXZ 0.02332 -0.19042 -0.12969 0.31750 0.16740 72 C4 DYZ 0.21559 0.18800 -0.22145 0.22374 -0.05300 73 H9 S 0.14742 -0.18930 0.54230 0.04459 0.09479 74 H9 S -0.05946 -0.02348 -0.09255 -0.09595 -0.10740 75 H10 S -0.23828 0.13526 -0.53651 -0.01179 -0.10356 76 H10 S 0.01201 -0.03354 0.18847 -0.02229 0.22510 77 C5 S -0.00197 -0.00036 0.00364 -0.01832 -0.00156 78 C5 S 0.01547 0.01148 0.01690 0.00593 -0.02288 79 C5 PX -0.00775 0.00084 0.00386 0.07943 -0.00062 80 C5 PY 0.04100 0.07289 0.05959 0.04143 -0.02050 81 C5 PZ -0.05607 0.02096 0.06941 -0.05512 -0.02452 82 C5 S 0.17976 0.06068 -0.14946 0.43889 0.10058 83 C5 PX -0.10436 -0.04124 -0.04417 0.18865 0.03247 84 C5 PY 0.10785 0.25325 -0.08374 0.14885 0.01663 85 C5 PZ -0.26620 0.06207 -0.00497 -0.22676 0.00173 86 C5 DXX 0.44904 0.17345 -0.09234 0.57964 0.02388 87 C5 DYY -0.07840 -0.61811 -0.25692 -0.28466 0.29124 88 C5 DZZ -0.37989 0.44024 0.35619 -0.34120 -0.31066 89 C5 DXY -0.27620 -0.38588 0.08347 -0.14169 0.18094 90 C5 DXZ 0.36214 0.03018 -0.01345 0.05221 0.10279 91 C5 DYZ -0.27859 -0.01598 0.08454 -0.11776 -0.06643 92 H8 S 0.34236 -0.26490 -0.23457 0.22014 0.20314 93 H8 S -0.04026 0.05201 0.10946 -0.03916 -0.13549 94 H11 S 0.12976 0.49205 0.15981 0.17246 -0.21705 95 H11 S -0.02522 -0.09113 -0.09172 -0.03397 0.11446 96 H12 S -0.47934 -0.22755 0.09752 -0.26127 0.00183 97 H12 S 0.01502 0.01079 -0.00305 0.05623 -0.00346 98 Mg1 S 0.00046 -0.00032 0.00133 0.00046 0.00056 99 Mg1 S -0.00226 -0.01542 -0.01479 -0.00927 0.00891 100 Mg1 ‚ƒ„…†‡ˆ‰Š‹ŒŽ‘’“”•–—˜™š›œžŸ ЁЂЃЄЅІЇЈЉЊЋЌ­ЎЏАБВГДЕЖЗИЙКЛМНОПРСТУФХЦЧШЩЪЫЬЭЮЯабвгдежзийклмнопрстуфхцўџџџшщъыьэюя№ёђѓєѕіїјљњќ§џџџ§ўџ PX -0.00219 -0.00186 -0.00296 -0.00225 -0.01033 101 Mg1 PY -0.00020 0.00092 0.00484 -0.00053 0.00064 102 Mg1 PZ 0.00088 -0.00050 -0.00103 -0.00072 0.00000 103 Mg1 S 0.02056 -0.08422 -0.01656 -0.02747 0.08598 104 Mg1 PX 0.00988 0.02780 0.04162 0.05893 0.06549 105 Mg1 PY -0.01828 0.05212 0.05370 0.06138 -0.07773 106 Mg1 PZ -0.02399 -0.02056 -0.01563 0.00404 0.01692 107 Mg1 S 0.00778 0.07002 -0.03569 0.00160 -0.03589 108 Mg1 PX 0.02173 0.00131 0.02642 -0.01488 0.02308 109 Mg1 PY -0.05047 -0.09081 0.02521 0.01326 -0.00919 110 Mg1 PZ -0.00723 0.03793 -0.00559 0.01025 -0.01568 111 Mg1 DXX -0.01714 0.01014 -0.02878 -0.04629 -0.07160 112 Mg1 DYY 0.00399 -0.09680 -0.00359 0.01126 0.06165 113 Mg1 DZZ -0.02906 0.00907 -0.01343 0.01045 -0.01433 114 Mg1 DXY -0.02258 -0.07015 -0.03908 -0.02315 -0.08958 115 Mg1 DXZ -0.00458 0.01087 0.01146 -0.01723 0.03539 116 Mg1 DYZ 0.02909 0.01565 0.01031 -0.00785 -0.01832 117 Br1 S -0.00054 0.00027 -0.00009 -0.00028 -0.00049 118 Br1 S -0.00057 0.00142 -0.00038 -0.00099 -0.00059 119 Br1 PX 0.00056 0.00016 0.00039 0.00014 0.00090 120 Br1 PY -0.00004 -0.00187 0.00026 0.00076 0.00043 121 Br1 PZ -0.00042 0.00060 -0.00009 0.00019 -0.00028 122 Br1 S 0.00856 -0.00118 0.00067 0.00272 0.00775 123 Br1 PX -0.00199 -0.00053 -0.00136 -0.00049 -0.00314 124 Br1 PY 0.00013 0.00664 -0.00090 -0.00269 -0.00154 125 Br1 PZ 0.00149 -0.00211 0.00033 -0.00066 0.00101 126 Br1 S -0.04772 0.04697 -0.01104 -0.03398 -0.04629 127 Br1 PX 0.00812 0.00100 0.00498 0.00141 0.01098 128 Br1 PY 0.00012 -0.02793 0.00327 0.01016 0.00800 129 Br1 PZ -0.00576 0.00881 -0.00105 0.00282 -0.00451 130 Br1 S 0.06835 0.07446 -0.01538 -0.02191 0.04749 131 Br1 PX -0.01464 -0.00601 -0.00152 0.00881 0.00347 132 Br1 PY -0.01227 -0.02004 0.00115 0.00932 -0.01410 133 Br1 PZ 0.00683 -0.00744 -0.00143 -0.00794 0.00963 134 Br1 DXX 0.00044 0.00347 0.00026 -0.00171 0.00158 135 Br1 DYY -0.00099 -0.00424 -0.00022 0.00164 -0.00183 136 Br1 DZZ 0.00005 0.00213 -0.00027 -0.00064 -0.00022 137 Br1 DXY 0.00036 0.00108 0.00211 0.00188 0.00663 138 Br1 DXZ -0.00073 -0.00008 -0.00031 -0.00086 -0.00001 139 Br1 DYZ -0.00096 0.00101 -0.00079 -0.00018 0.00041 140 Br1 DXX -0.00681 0.00224 -0.00086 -0.00196 -0.00697 141 Br1 DYY -0.00623 0.00490 -0.00063 -0.00355 -0.00506 142 Br1 DZZ -0.00661 0.00290 -0.00061 -0.00263 -0.00609 143 Br1 DXY -0.00011 -0.00067 -0.00096 -0.00086 -0.00331 144 Br1 DXZ 0.00034 0.00006 0.00013 0.00047 -0.00006 145 Br1 DYZ 0.00038 -0.00032 0.00037 0.00009 -0.00025 146 Br1 DXX -0.03506 0.00624 -0.00540 -0.01140 -0.03621 147 Br1 DYY -0.02983 0.03904 -0.00371 -0.02222 -0.02813 148 Br1 DZZ -0.03406 0.00992 -0.00375 -0.01333 -0.03054 149 Br1 DXY -0.00153 -0.00137 -0.00673 -0.00636 -0.02016 150 Br1 DXZ 0.00214 0.00001 0.00104 0.00219 0.00063 151 Br1 DYZ 0.00338 -0.00464 0.00238 0.00056 -0.00082 MO: 136 137 138 139 140 Eigenvalues: 2.92851 2.94384 3.09863 3.15366 4.57778 (ev): 79.68891 80.10592 84.31815 85.81536 124.56790 A A A A A 1 H1 S 0.04694 0.01338 -0.00505 -0.00263 0.05703 2 H1 S -0.00449 0.00715 -0.01194 -0.04029 -0.15068 3 C1 S -0.03490 -0.04949 -0.02975 -0.05000 -0.15824 4 C1 S 0.00818 -0.00932 -0.00755 -0.05691 1.02893 5 C1 PX -0.16432 -0.16298 -0.11474 -0.11390 -0.01767 6 C1 PY 0.09499 0.09076 0.08602 0.10144 0.00534 7 C1 PZ -0.09561 -0.10936 -0.08200 -0.09557 -0.00624 8 C1 S 0.89554 1.20433 0.58198 1.04608 0.44349 9 C1 PX -0.30950 -0.62423 -0.22473 -0.52614 0.15199 10 C1 PY 0.31413 0.30823 0.17693 0.22981 -0.09117 11 C1 PZ -0.27937 -0.14961 -0.21463 -0.22904 0.03234 12 C1 DXX 0.06791 0.16289 -0.05948 0.20214 -0.61539 13 C1 DYY -0.05121 -0.11965 0.01976 -0.13380 -0.61836 14 C1 DZZ -0.08323 -0.18096 -0.00356 -0.17570 -0.61670 15 C1 DXY -0.32067 -0.29508 -0.23764 -0.26650 -0.01989 16 C1 DXZ 0.32122 0.26697 0.29631 0.23924 0.03892 17 C1 DYZ -0.24348 -0.18484 -0.21222 -0.12319 -0.01732 18 H2 S 0.05961 0.02691 0.01363 0.01452 0.07198 19 H2 S -0.02690 -0.02947 0.00371 -0.02954 -0.17406 20 H4 S 0.05865 0.01312 0.09704 0.00780 0.07093 21 H4 S -0.06635 0.03527 -0.04629 0.08267 -0.21790 22 C2 S 0.03734 0.08961 0.02589 -0.02389 -0.16401 23 C2 S -0.07751 0.10215 -0.03541 -0.04294 0.76251 24 C2 PX -0.07120 0.08094 -0.12188 -0.28492 -0.02507 25 C2 PY 0.08282 0.08545 0.05220 0.00283 -0.01203 26 C2 PZ -0.09136 -0.14974 -0.04080 0.05875 0.01691 27 C2 S -0.67289 -2.33532 -0.40856 0.47526 0.86530 28 C2 PX -0.57427 0.34489 -0.42932 -1.26986 0.08521 29 C2 PY 0.29048 0.59778 0.10284 0.17787 0.13064 30 C2 PZ -0.50552 -1.03669 -0.01028 -0.02467 0.05617 31 C2 DXX -0.29423 -0.60022 -0.24539 0.35396 -0.48653 32 C2 DYY 0.12579 0.39444 0.10977 -0.24489 -0.53894 33 C2 DZZ 0.24170 0.37572 0.23791 -0.13392 -0.58574 34 C2 DXY 0.28098 0.15141 0.35433 0.41121 0.00698 35 C2 DXZ -0.24146 0.09831 -0.40113 -0.66823 -0.03158 36 C2 DYZ 0.22157 0.48955 -0.03386 0.13349 -0.04917 37 H5 S -0.20034 -0.34012 -0.02379 -0.00337 0.07360 38 H5 S -0.01563 0.09289 0.05741 -0.08521 -0.21505 39 C3 S 0.02828 -0.08951 0.05381 0.02143 -0.21104 40 C3 S 0.00855 -0.10201 -0.07083 0.01981 1.32893 41 C3 PX 0.09658 0.04580 0.04724 -0.30518 -0.02873 42 C3 PY -0.06182 0.09146 -0.10163 0.01069 0.01959 43 C3 PZ 0.05587 -0.14902 0.10803 0.02698 -0.01603 44 C3 S -0.66929 2.58142 -0.93243 -0.50241 0.41044 45 C3 PX 0.50827 0.31061 0.22179 -1.17509 0.03864 46 C3 PY -0.19587 0.64370 -0.06689 0.16471 -0.11962 47 C3 PZ 0.32092 -0.78055 0.15311 0.15241 0.04053 48 C3 DXX -0.11248 0.63253 -0.51842 -0.26927 -0.77070 49 C3 DYY 0.06249 -0.49845 0.29568 0.21768 -0.81433 50 C3 DZZ 0.10368 -0.31135 0.38792 0.10634 -0.80999 51 C3 DXY 0.29068 -0.15421 0.25967 -0.48142 -0.03838 52 C3 DXZ -0.29931 -0.13177 -0.18132 0.71525 0.02162 53 C3 DYZ 0.20808 -0.35761 -0.02037 -0.09076 -0.03786 54 H3 S -0.09054 0.15827 -0.09273 -0.02058 0.11145 55 H3 S -0.02584 -0.01077 0.08543 -0.02448 -0.22952 56 H7 S -0.03581 0.20000 -0.05622 0.00713 0.07692 57 H7 S 0.01387 -0.00321 0.10999 0.04701 -0.20754 58 C4 S -0.07776 0.06227 0.01845 0.03031 -0.26803 59 C4 S -0.01236 0.14273 0.01467 -0.02520 1.46374 60 C4 PX -0.03485 -0.09360 0.28066 -0.19297 -0.00355 61 C4 PY -0.14631 0.09447 -0.01766 0.08607 -0.02839 62 C4 PZ 0.18430 -0.09535 0.00123 -0.07080 0.02385 63 C4 S 1.89509 -1.77534 -0.46818 -0.39948 1.15250 64 C4 PX -0.43354 -0.40880 0.84285 -0.79822 -0.00740 65 C4 PY -0.43938 0.41049 -0.08846 -0.00742 0.05550 66 C4 PZ 0.53818 -0.44075 -0.04649 -0.01443 0.03019 67 C4 DXX 0.71927 -0.30512 -0.37704 -0.21733 -0.87154 68 C4 DYY -0.45383 0.28936 0.25252 0.11250 -1.00341 69 C4 DZZ -0.39495 0.12120 0.19201 0.18799 -0.98970 70 C4 DXY -0.02049 0.19264 -0.43358 0.37851 -0.00401 71 C4 DXZ -0.12393 -0.13228 0.59441 -0.39492 -0.00921 72 C4 DYZ -0.28377 0.27059 -0.13915 -0.00203 -0.05715 73 H9 S 0.20520 -0.03409 -0.03238 -0.00997 0.10230 74 H9 S -0.11977 0.02566 0.02626 0.00370 -0.30381 75 H10 S 0.19173 -0.11467 -0.06228 -0.00668 0.09865 76 H10 S -0.11274 0.11031 0.14202 0.09858 -0.38142 77 C5 S 0.04967 -0.02460 -0.04968 0.02859 -0.27545 78 C5 S 0.00024 -0.04620 -0.00133 0.07473 1.70682 79 C5 PX -0.25332 0.06448 0.21775 -0.05384 0.02514 80 C5 PY -0.07154 0.03190 0.07931 -0.02517 0.00789 81 C5 PZ 0.11036 -0.03384 -0.11089 0.03704 -0.01058 82 C5 S -1.26141 0.61165 0.98820 -0.66778 0.95355 83 C5 PX -0.58023 0.36398 0.52616 -0.43508 -0.16167 84 C5 PY -0.20095 -0.05891 0.13794 -0.00849 -0.03868 85 C5 PZ 0.29716 0.00190 -0.24521 0.07375 0.03529 86 C5 DXX -0.30154 0.11861 0.28830 -0.24870 -1.01424 87 C5 DYY 0.28311 -0.10275 -0.22509 0.15650 -1.07697 88 C5 DZZ 0.12117 -0.08332 -0.15199 0.14466 -1.06614 89 C5 DXY -0.28848 0.05516 0.28261 0.00424 0.03620 90 C5 DXZ 0.44565 -0.07544 -0.39485 0.05094 -0.05695 91 C5 DYZ 0.16823 -0.01638 -0.10235 -0.02621 -0.01298 92 H8 S -0.03523 -0.02077 0.02855 0.01395 0.09782 93 H8 S 0.01584 -0.01400 -0.02062 0.00377 -0.26297 94 H11 S -0.07052 -0.01872 0.01578 0.00410 0.09412 95 H11 S 0.03602 -0.03480 -0.03506 0.01859 -0.27164 96 H12 S -0.07722 0.01176 0.08548 0.03756 0.09796 97 H12 S 0.10539 0.01103 0.00992 -0.13156 -0.28858 98 Mg1 S -0.00034 0.00011 0.00075 -0.00066 0.00141 99 Mg1 S -0.00552 -0.00167 0.00339 -0.00628 -0.04493 100 Mg1 PX 0.00499 -0.00304 -0.00633 0.00571 -0.00184 101 Mg1 PY -0.00249 -0.01533 -0.00754 0.00326 -0.00901 102 Mg1 PZ -0.00216 0.00143 0.00089 0.00064 0.00327 103 Mg1 S -0.03944 0.06469 0.10951 -0.09168 -0.11347 104 Mg1 PX 0.02561 0.01435 0.06318 0.07662 0.04374 105 Mg1 PY 0.03778 0.12543 -0.00624 0.01335 0.24991 106 Mg1 PZ 0.05323 0.06098 0.00191 -0.00606 -0.05419 107 Mg1 S 0.04028 -0.11314 -0.05099 0.02008 0.18290 108 Mg1 PX -0.04929 0.04372 0.03101 -0.01863 -0.07467 109 Mg1 PY -0.00395 0.11759 0.03645 -0.07587 -0.12424 110 Mg1 PZ -0.02089 -0.00266 -0.01533 0.00342 0.02448 111 Mg1 DXX 0.03978 -0.04420 -0.07955 0.02991 -0.03177 112 Mg1 DYY -0.05859 -0.18621 -0.07588 0.01981 -0.22428 113 Mg1 DZZ 0.00368 0.01913 -0.02046 0.01120 -0.05105 114 Mg1 DXY -0.02160 -0.03309 -0.05983 -0.06929 -0.04349 115 Mg1 DXZ -0.01028 0.00674 -0.00295 -0.00946 0.00818 116 Mg1 DYZ -0.04701 -0.05492 0.01263 0.01009 0.05536 117 Br1 S 0.00049 0.00084 0.00020 -0.00035 0.00014 118 Br1 S 0.00075 0.00086 0.00040 0.00007 0.00020 119 Br1 PX -0.00069 -0.00006 0.00049 0.00027 -0.00075 120 Br1 PY -0.00085 -0.00112 -0.00068 -0.00040 -0.00157 121 Br1 PZ 0.00015 0.00088 -0.00007 -0.00008 0.00014 122 Br1 S -0.00737 -0.01362 -0.00268 0.00702 -0.00260 123 Br1 PX 0.00245 0.00022 -0.00172 -0.00094 0.00269 124 Br1 PY 0.00302 0.00406 0.00242 0.00141 0.00569 125 Br1 PZ -0.00053 -0.00311 0.00023 0.00028 -0.00053 126 Br1 S 0.04775 0.08008 0.02309 -0.02106 0.01279 127 Br1 PX -0.01075 -0.00171 0.00654 0.00327 -0.01330 128 Br1 PY -0.01397 -0.02114 -0.01137 -0.00496 -0.02962 129 Br1 PZ 0.00121 0.01210 -0.00081 -0.00118 0.00371 130 Br1 S -0.02649 -0.07687 0.00309 0.07792 0.03215 131 Br1 PX 0.01887 -0.00655 -0.01303 0.00030 0.02125 132 Br1 PY 0.00562 -0.00591 -0.01553 -0.00994 0.00060 133 Br1 PZ 0.01309 -0.00129 0.00671 0.00361 -0.00677 134 Br1 DXX 0.00166 0.00062 0.00073 0.00226 0.00377 135 Br1 DYY -0.00036 -0.00112 -0.00211 -0.00197 -0.00659 136 Br1 DZZ -0.00083 0.00113 0.00170 0.00003 0.00254 137 Br1 DXY -0.00021 -0.00009 0.00087 0.00164 0.00292 138 Br1 DXZ 0.00059 0.00140 -0.00054 -0.00108 -0.00193 139 Br1 DYZ 0.00332 0.00413 0.00077 0.00011 -0.00533 140 Br1 DXX 0.00485 0.01065 0.00227 -0.00527 -0.00349 141 Br1 DYY 0.00570 0.01074 0.00356 -0.00248 0.00842 142 Br1 DZZ 0.00641 0.01027 0.00153 -0.00367 -0.00192 143 Br1 DXY 0.00002 -0.00018 -0.00057 -0.00105 -0.00392 144 Br1 DXZ -0.00032 -0.00081 0.00038 0.00077 0.00244 145 Br1 DYZ -0.00183 -0.00218 -0.00045 -0.00007 0.00678 146 Br1 DXX 0.02651 0.05240 0.01031 -0.02668 0.00712 147 Br1 DYY 0.03551 0.06787 0.02378 -0.01571 0.02249 148 Br1 DZZ 0.03222 0.05176 0.00890 -0.02207 0.00685 149 Br1 DXY 0.00163 0.00289 -0.00180 -0.00443 0.00294 150 Br1 DXZ -0.00182 -0.00389 0.00104 0.00219 -0.00002 151 Br1 DYZ -0.00988 -0.01357 -0.00257 -0.00034 -0.00072 MO: 141 142 143 144 145 Eigenvalues: 4.66596 4.75260 4.86835 5.01655 5.35012 (ev): 126.96716 129.32497 132.47467 136.50746 145.58417 A A A A A 1 H1 S 0.08521 -0.03496 0.00682 0.01694 -0.00073 2 H1 S -0.39909 0.29521 -0.14337 0.12245 -0.00210 3 C1 S -0.37101 0.22823 -0.12567 0.12498 0.00245 4 C1 S 2.17295 -1.23189 0.72536 -0.71741 -0.00598 5 C1 PX 0.02100 -0.04474 0.04463 -0.04140 -0.00027 6 C1 PY -0.00715 0.02003 -0.02706 0.02556 0.00208 7 C1 PZ -0.00074 -0.00968 0.02436 -0.03256 -0.00025 8 C1 S 1.69799 -1.45377 1.04125 -1.29779 -0.02686 9 C1 PX 0.05119 0.09724 -0.09326 0.18817 0.00091 10 C1 PY -0.09612 -0.01697 0.09101 -0.14123 -0.01154 11 C1 PZ 0.06416 -0.05704 -0.03928 0.11281 0.00555 12 C1 DXX -1.41037 0.86870 -0.55095 0.58276 0.00763 13 C1 DYY -1.41991 0.86961 -0.49605 0.48224 0.00868 14 C1 DZZ -1.42025 0.86809 -0.49208 0.49066 0.00662 15 C1 DXY -0.00974 -0.03315 0.06743 -0.07836 0.00082 16 C1 DXZ 0.02844 0.04698 -0.08021 0.08020 -0.00012 17 C1 DYZ -0.01658 -0.01827 0.04612 -0.07251 0.00096 18 H2 S 0.10814 -0.03246 -0.00540 0.02581 0.00179 19 H2 S -0.43507 0.31578 -0.14940 0.11621 0.00200 20 H4 S 0.11886 -0.03098 -0.00433 0.00083 0.00155 21 H4 S -0.41229 0.20247 -0.12214 0.16167 0.00427 22 C2 S -0.19866 -0.06779 0.28167 -0.38215 0.00036 23 C2 S 0.82722 0.30465 -1.35663 1.81420 -0.00005 24 C2 PX 0.05757 -0.08341 0.01156 0.01797 -0.00049 25 C2 PY -0.03139 0.01091 -0.01405 0.03266 -0.00016 26 C2 PZ 0.02046 -0.00343 0.02363 -0.06798 0.00062 27 C2 S 1.22284 0.40864 -1.92920 3.40541 -0.01339 28 C2 PX -0.18092 0.18454 -0.06946 -0.15983 0.02375 29 C2 PY 0.20738 0.03525 -0.14538 0.10152 -0.00206 30 C2 PZ 0.02427 0.03537 0.02413 0.13163 -0.00622 31 C2 DXX -0.60371 -0.18546 1.06431 -1.56593 0.00048 32 C2 DYY -0.62852 -0.25370 0.99807 -1.32708 0.00080 33 C2 DZZ -0.69225 -0.24817 1.04747 -1.42447 0.00129 34 C2 DXY -0.06629 0.10544 -0.05701 0.02591 0.00036 35 C2 DXZ 0.06753 -0.15330 0.05975 0.03010 0.00032 36 C2 DYZ -0.08067 0.01153 -0.00668 0.05988 0.00012 37 H5 S 0.07245 0.02327 -0.03431 -0.02084 -0.00067 38 H5 S -0.29807 -0.07082 0.37815 -0.45217 -0.00072 39 C3 S -0.04772 -0.35158 0.11353 0.27493 -0.00393 40 C3 S 0.33068 1.85947 -0.64619 -1.43999 0.00861 41 C3 PX 0.08084 -0.00846 -0.06798 0.01928 -0.00067 42 C3 PY -0.01274 -0.00745 0.03221 0.05444 -0.00217 43 C3 PZ 0.00494 0.00609 -0.02849 -0.07460 0.00015 44 C3 S 0.02217 1.86832 -0.73526 -2.76976 0.05846 45 C3 PX -0.41464 -0.02057 0.27906 -0.09767 0.00936 46 C3 PY -0.01373 -0.10168 -0.03151 -0.25257 0.01688 47 C3 PZ -0.00750 0.12187 0.05329 0.26594 -0.00852 48 C3 DXX -0.18611 -1.32137 0.45642 1.23680 -0.01183 49 C3 DYY -0.20158 -1.31299 0.46187 1.01015 -0.01334 50 C3 DZZ -0.19559 -1.31130 0.44249 1.03647 -0.01089 51 C3 DXY 0.05055 -0.01070 -0.10385 -0.01786 0.00041 52 C3 DXZ -0.07933 0.01151 0.14420 -0.04568 -0.00115 53 C3 DYZ 0.00750 -0.02005 -0.04264 -0.06270 -0.00095 54 H3 S 0.04021 0.06497 -0.01428 0.03208 -0.00303 55 H3 S -0.06018 -0.47989 0.09699 0.28154 -0.00491 56 H7 S 0.00833 0.05559 -0.00910 0.00682 0.00051 57 H7 S -0.04369 -0.45928 0.11831 0.28522 0.00068 58 C4 S 0.11757 -0.10914 -0.36140 -0.19184 0.00185 59 C4 S -0.57598 0.59336 1.94416 1.00367 -0.00572 60 C4 PX 0.06909 0.10179 0.00732 0.00697 0.00056 61 C4 PY -0.00054 -0.00866 0.04900 0.03835 0.00057 62 C4 PZ -0.01212 -0.00581 -0.05435 -0.05883 -0.00036 63 C4 S -0.60761 0.61303 2.60474 1.94678 -0.02874 64 C4 PX -0.20989 -0.25448 -0.00915 0.08076 -0.01322 65 C4 PY 0.01512 0.03064 -0.05005 -0.13689 -0.00327 66 C4 PZ 0.05204 0.01941 0.02695 0.24544 -0.00092 67 C4 DXX 0.36366 -0.44016 -1.51279 -0.83995 0.00714 68 C4 DYY 0.44587 -0.38545 -1.36282 -0.70845 0.00590 69 C4 DZZ 0.42442 -0.40382 -1.36595 -0.73445 0.00596 70 C4 DXY -0.05243 -0.12102 0.00710 0.05230 -0.00047 71 C4 DXZ 0.08115 0.14849 0.00557 -0.03067 -0.00065 72 C4 DYZ 0.01552 -0.02748 0.04301 0.06120 -0.00139 73 H9 S -0.02049 0.03184 0.02114 0.00040 0.00165 74 H9 S 0.15798 -0.12932 -0.45712 -0.18503 0.00224 75 H10 S -0.03947 0.02901 0.04584 -0.01426 0.00183 76 H10 S 0.17589 -0.14986 -0.50382 -0.22468 0.00528 77 C5 S 0.25341 0.26853 0.16726 0.07873 -0.00020 78 C5 S -1.43939 -1.47545 -1.00739 -0.42818 0.00183 79 C5 PX 0.02404 0.06397 0.06489 0.02501 -0.00048 80 C5 PY -0.00222 0.00644 0.02095 0.01541 -0.00004 81 C5 PZ 0.00382 -0.01500 -0.03806 -0.01550 0.00004 82 C5 S -1.26813 -1.73248 -1.37503 -0.86252 -0.00064 83 C5 PX -0.04853 -0.12457 -0.15581 -0.19901 0.00032 84 C5 PY 0.02157 0.02512 -0.03990 -0.06344 -0.00059 85 C5 PZ -0.05118 -0.02118 0.10368 0.05133 0.00244 86 C5 DXX 0.94299 1.07112 0.79930 0.36493 -0.00184 87 C5 DYY 0.96671 1.00967 0.62768 0.28641 -0.00071 88 C5 DZZ 0.96203 1.01647 0.65627 0.29954 -0.00098 89 C5 DXY -0.00982 0.03829 0.06085 0.01943 -0.00012 90 C5 DXZ 0.01160 -0.05666 -0.09372 -0.04099 0.00063 91 C5 DYZ 0.00543 -0.00519 -0.03904 -0.03699 0.00053 92 H8 S -0.05275 -0.03815 -0.00690 0.02084 -0.00035 93 H8 S 0.28131 0.34132 0.16060 0.07334 -0.00073 94 H11 S -0.05621 -0.04366 0.00031 0.01590 -0.00020 95 H11 S 0.26348 0.34890 0.17859 0.04922 0.00003 96 H12 S -0.06574 -0.03617 -0.01405 -0.00662 0.00041 97 H12 S 0.21254 0.24065 0.20973 0.10293 0.00021 98 Mg1 S 0.00104 0.00034 0.00021 -0.00064 -0.00001 99 Mg1 S -0.04562 -0.01481 0.03817 -0.05726 -0.00003 100 Mg1 PX 0.00322 -0.00523 0.00135 0.00018 -0.00004 101 Mg1 PY -0.00851 -0.00211 0.00125 -0.00168 0.00005 102 Mg1 PZ 0.00514 0.00161 -0.00143 -0.00442 -0.00002 103 Mg1 S -0.14764 -0.04720 0.23150 -0.37427 -0.00091 104 Mg1 PX 0.03062 0.03866 -0.06735 0.09479 -0.00136 105 Mg1 PY 0.30146 0.09921 -0.35744 0.52408 -0.00015 106 Mg1 PZ -0.07095 -0.02409 0.05363 -0.04660 0.00057 107 Mg1 S 0.08857 0.03803 0.02847 0.08095 0.00077 108 Mg1 PX 0.03101 -0.04659 -0.03655 -0.03442 0.00053 109 Mg1 PY -0.15389 -0.01938 0.06947 -0.06904 -0.00163 110 Mg1 PZ 0.03269 0.00432 0.00153 -0.02152 0.00014 111 Mg1 DXX -0.02636 -0.00695 -0.02387 0.08114 0.00511 112 Mg1 DYY -0.25812 -0.08405 0.22019 -0.30342 -0.00038 113 Mg1 DZZ -0.02232 -0.00862 -0.03731 0.04977 -0.00363 114 Mg1 DXY -0.03712 -0.04015 0.05027 -0.08473 0.00269 115 Mg1 DXZ 0.00077 0.03236 -0.02946 -0.00740 0.02433 116 Mg1 DYZ 0.07307 0.02316 -0.04795 0.04494 -0.00569 117 Br1 S -0.00022 0.00017 0.00000 0.00078 -0.00001 118 Br1 S 0.00008 0.00024 -0.00005 0.00082 -0.00001 119 Br1 PX 0.00018 -0.00045 0.00000 -0.00066 0.00000 120 Br1 PY -0.00187 -0.00070 0.00160 -0.00247 0.00000 121 Br1 PZ 0.00022 0.00003 -0.00005 0.00003 0.00000 122 Br1 S 0.00581 -0.00344 -0.00031 -0.01716 0.00020 123 Br1 PX -0.00063 0.00163 -0.00001 0.00238 -0.00001 124 Br1 PY 0.00675 0.00252 -0.00578 0.00892 -0.00001 125 Br1 PZ -0.00082 -0.00010 0.00018 -0.00011 -0.00001 126 Br1 S 0.01473 0.00410 -0.01110 -0.00165 0.00031 127 Br1 PX 0.00253 -0.00844 0.00010 -0.01214 0.00005 128 Br1 PY -0.03383 -0.01284 0.02976 -0.04710 0.00006 129 Br1 PZ 0.00496 0.00113 -0.00162 0.00133 0.00004 130 Br1 S 0.10310 0.00069 -0.04203 -0.05426 0.00122 131 Br1 PX -0.02873 0.02130 0.01824 0.01477 -0.00017 132 Br1 PY -0.01042 -0.00212 -0.00533 0.03814 -0.00007 133 Br1 PZ -0.00758 -0.00260 -0.00203 0.00865 -0.00005 134 Br1 DXX 0.00116 0.00575 -0.00043 0.00782 -0.15735 135 Br1 DYY -0.00719 -0.00863 0.00541 -0.00688 0.03241 136 Br1 DZZ 0.00733 0.00225 -0.00523 -0.00447 0.12499 137 Br1 DXY -0.01067 0.00997 0.01057 -0.00219 -0.07070 138 Br1 DXZ -0.00168 0.00138 -0.00448 -0.00247 -0.79232 139 Br1 DYZ -0.00617 -0.00423 0.00251 0.00962 0.17624 140 Br1 DXX 0.00097 -0.00784 -0.00103 -0.01497 0.23045 141 Br1 DYY 0.01042 0.01040 -0.00786 0.00397 -0.04734 142 Br1 DZZ -0.00686 -0.00327 0.00534 0.00199 -0.18288 143 Br1 DXY 0.01331 -0.01306 -0.01388 0.00269 0.10349 144 Br1 DXZ 0.00218 -0.00181 0.00597 0.00346 1.15988 145 Br1 DYZ 0.00800 0.00555 -0.00348 -0.01302 -0.25800 146 Br1 DXX -0.00584 0.00601 -0.00263 0.02624 -0.09687 147 Br1 DYY 0.01064 0.01194 -0.01496 0.03963 0.01969 148 Br1 DZZ -0.00685 0.00585 -0.00288 0.02204 0.07664 149 Br1 DXY 0.00477 0.00132 -0.00159 0.00375 -0.04345 150 Br1 DXZ -0.00035 0.00011 -0.00040 -0.00144 -0.48692 151 Br1 DYZ -0.00138 -0.00077 0.00222 -0.00022 0.10832 MO: 146 147 148 149 150 Eigenvalues: 5.35028 5.40742 5.40772 5.58751 6.89197 (ev): 145.58864 147.14340 147.15164 152.04390 187.54017 A A A A A 1 H1 S 0.00009 0.00079 -0.00782 0.00076 -0.00199 2 H1 S 0.00220 0.00414 -0.01788 0.00119 0.03326 3 C1 S -0.00095 0.00180 0.00554 0.00111 0.00208 4 C1 S 0.00358 -0.01069 -0.03756 -0.01042 -0.00313 5 C1 PX 0.00017 -0.00356 -0.00567 -0.00323 0.00290 6 C1 PY -0.00095 -0.00033 0.01612 0.00634 -0.00459 7 C1 PZ 0.00065 -0.00257 -0.00325 -0.00369 0.00431 8 C1 S 0.01143 0.01509 0.08183 0.05718 -0.07133 9 C1 PX -0.00360 -0.02793 -0.04242 -0.01947 -0.02922 10 C1 PY 0.00649 0.01698 -0.00336 0.03950 -0.00593 11 C1 PZ -0.00082 0.04349 -0.03017 -0.00561 -0.03016 12 C1 DXX -0.00322 0.01346 0.02429 0.00241 0.01102 13 C1 DYY -0.00338 0.00898 0.03056 0.00483 0.00454 14 C1 DZZ -0.00386 0.00096 0.02225 0.01059 0.00427 15 C1 DXY -0.00013 -0.00628 -0.00531 -0.00607 0.00423 16 C1 DXZ -0.00116 -0.00201 0.00064 -0.00560 0.00442 17 C1 DYZ 0.00029 0.00804 -0.00386 0.00081 -0.00063 18 H2 S -0.00002 -0.00443 -0.00049 -0.00907 -0.00392 19 H2 S -0.00132 -0.01893 0.01644 0.01216 0.07610 20 H4 S -0.00219 0.00235 -0.00234 -0.00653 -0.00711 21 H4 S 0.00285 0.01477 0.00919 0.01678 0.06693 22 C2 S 0.00327 0.00066 0.00341 0.02383 -0.00777 23 C2 S -0.00844 0.00469 -0.00338 0.05903 -0.02262 24 C2 PX -0.00064 -0.00609 0.01680 -0.00693 -0.00201 25 C2 PY 0.00139 0.00049 -0.00164 -0.01943 -0.00545 26 C2 PZ 0.00123 0.02077 0.01172 0.00386 -0.00659 27 C2 S -0.04489 -0.01741 -0.03819 -0.62116 0.17375 28 C2 PX 0.00967 0.07224 -0.15886 -0.00122 0.03520 29 C2 PY -0.00591 0.00998 0.01006 -0.23013 0.15634 30 C2 PZ -0.00941 -0.17631 -0.09395 0.01137 0.03380 31 C2 DXX 0.01073 -0.01227 0.00374 0.05276 -0.02190 32 C2 DYY 0.01085 -0.00020 0.00798 -0.00296 0.00405 33 C2 DZZ 0.00963 0.01043 0.01509 0.06094 -0.01933 34 C2 DXY -0.00050 0.00480 -0.00323 -0.01077 0.00391 35 C2 DXZ 0.00046 0.00660 -0.01358 0.00495 -0.00009 36 C2 DYZ -0.00046 -0.00167 0.00282 0.00788 -0.00183 37 H5 S 0.00165 -0.02881 -0.01544 0.01396 -0.01930 38 H5 S -0.00013 -0.05982 -0.03096 0.07714 0.12245 39 C3 S -0.00288 0.00835 0.00129 0.00064 0.00119 40 C3 S 0.00875 -0.04375 0.00809 -0.01575 -0.00366 41 C3 PX 0.00020 0.00612 -0.00584 0.00689 -0.00300 42 C3 PY -0.00185 0.01027 -0.00915 0.00344 -0.00266 43 C3 PZ 0.00110 -0.00324 -0.00272 -0.00463 0.00502 44 C3 S 0.04252 0.03912 -0.09814 0.10620 -0.04498 45 C3 PX 0.00711 0.06756 0.01756 0.04581 0.02614 46 C3 PY 0.01161 -0.01645 0.02285 0.04933 -0.02619 47 C3 PZ -0.00479 0.00215 0.07912 -0.01044 -0.04881 48 C3 DXX -0.00944 0.04161 0.00449 0.00843 0.00666 49 C3 DYY -0.01025 0.03358 -0.00205 0.00041 0.00529 50 C3 DZZ -0.00966 0.02790 -0.00138 0.01184 0.00195 51 C3 DXY 0.00104 0.00651 -0.00306 0.00486 -0.00147 52 C3 DXZ -0.00079 0.00005 0.00787 0.00137 -0.00290 53 C3 DYZ 0.00032 0.00223 0.00521 -0.00086 0.00015 54 H3 S -0.00176 -0.00195 -0.00368 -0.01339 -0.00082 55 H3 S -0.00163 0.00941 -0.03208 0.01336 0.07838 56 H7 S 0.00030 -0.00458 0.01033 0.00370 -0.00582 57 H7 S 0.00084 -0.00707 0.02205 0.00000 0.03138 58 C4 S 0.00303 0.00247 -0.00998 -0.00170 -0.00348 59 C4 S -0.00702 -0.01058 0.03290 0.00607 -0.00081 60 C4 PX -0.00298 0.00346 0.00113 -0.00473 0.00035 61 C4 PY 0.00024 0.00325 -0.00126 0.00276 -0.00685 62 C4 PZ 0.00118 -0.00046 0.00034 0.00309 -0.00483 63 C4 S -0.05788 0.01037 0.13547 -0.00924 0.07173 64 C4 PX 0.01598 -0.00789 0.00432 0.02677 0.01274 65 C4 PY -0.00273 -0.01946 -0.01988 -0.00771 0.04356 66 C4 PZ -0.01000 0.01218 -0.00390 -0.03697 0.04667 67 C4 DXX 0.00849 0.01020 -0.03638 -0.00596 -0.00955 68 C4 DYY 0.01040 0.00674 -0.03037 -0.00948 -0.00693 69 C4 DZZ 0.00940 0.00986 -0.03590 -0.00403 -0.00991 70 C4 DXY -0.00169 0.00326 -0.00136 -0.00234 0.00186 71 C4 DXZ 0.00214 -0.00302 0.00062 -0.00141 0.00092 72 C4 DYZ -0.00026 0.00040 -0.00013 0.00108 -0.00158 73 H9 S -0.00012 -0.00173 -0.00001 -0.00746 -0.00292 74 H9 S 0.00492 0.00631 -0.03430 -0.00612 0.05280 75 H10 S -0.00445 -0.00103 0.00287 0.00813 0.00164 76 H10 S 0.02734 0.01488 -0.02065 -0.01288 -0.04545 77 C5 S -0.00095 -0.00129 0.00158 -0.00292 0.00022 78 C5 S -0.00091 0.00557 -0.00563 0.00037 -0.00052 79 C5 PX 0.00116 -0.00390 -0.00017 -0.00097 -0.00146 80 C5 PY 0.00105 0.00021 0.00086 -0.00094 -0.00087 81 C5 PZ -0.00022 -0.00049 0.00045 -0.00183 -0.00011 82 C5 S 0.03309 -0.00237 -0.04021 0.05449 -0.01541 83 C5 PX 0.01184 0.00435 -0.01023 0.02627 0.00012 84 C5 PY 0.00133 -0.00453 -0.00174 0.01368 -0.00991 85 C5 PZ -0.00586 0.01095 0.00431 0.00747 -0.00616 86 C5 DXX -0.00129 -0.00624 0.00817 -0.00443 0.00091 87 C5 DYY -0.00200 -0.00485 0.00595 -0.00825 0.00044 88 C5 DZZ -0.00231 -0.00478 0.00393 -0.00825 0.00102 89 C5 DXY 0.00068 -0.00064 0.00200 0.00208 -0.00253 90 C5 DXZ -0.00042 0.00198 -0.00158 -0.00034 -0.00221 91 C5 DYZ -0.00010 0.00062 -0.00143 0.00028 -0.00009 92 H8 S -0.00114 -0.00131 0.00229 -0.00362 0.00024 93 H8 S 0.00022 -0.00469 0.00215 -0.01021 0.00906 94 H11 S -0.00154 -0.00073 0.00056 -0.00241 -0.00026 95 H11 S -0.00271 -0.00099 0.00344 0.00691 0.00069 96 H12 S -0.00083 0.00159 0.00098 -0.00064 0.00026 97 H12 S -0.00094 0.00577 0.00382 0.00214 0.00604 98 Mg1 S 0.00007 -0.00004 0.00000 0.00131 -0.00130 99 Mg1 S 0.00156 -0.00192 -0.00003 0.06364 0.01622 100 Mg1 PX -0.00026 -0.00322 0.00643 -0.00490 0.00227 101 Mg1 PY -0.00015 0.00117 -0.00033 -0.02348 0.00793 102 Mg1 PZ 0.00005 0.00647 0.00328 0.00326 -0.00166 103 Mg1 S 0.01340 -0.01217 -0.00067 0.29018 0.04143 104 Mg1 PX -0.00179 0.01868 -0.02980 0.05830 0.01131 105 Mg1 PY -0.00812 0.01058 -0.00710 0.27398 0.09687 106 Mg1 PZ 0.00174 -0.03045 -0.01275 -0.03614 -0.01023 107 Mg1 S -0.01276 0.00061 0.00910 0.09411 0.06477 108 Mg1 PX 0.00815 0.00143 -0.01148 0.01936 0.06257 109 Mg1 PY 0.00733 -0.00536 -0.00629 0.12772 0.32137 110 Mg1 PZ -0.00217 -0.00616 -0.00323 -0.01873 -0.04928 111 Mg1 DXX -0.02527 0.02391 -0.04545 -0.02219 0.02631 112 Mg1 DYY 0.00240 -0.06217 0.03704 0.68434 -0.15621 113 Mg1 DZZ 0.02039 0.03440 0.01439 -0.03247 0.02401 114 Mg1 DXY 0.00527 0.05986 -0.13100 0.16124 -0.03660 115 Mg1 DXZ 0.00542 -0.03344 0.00263 -0.02088 0.00382 116 Mg1 DYZ 0.00159 -0.12979 -0.07645 -0.10868 0.02960 117 Br1 S -0.00002 0.00001 -0.00006 0.00086 -0.07482 118 Br1 S -0.00006 0.00001 -0.00009 -0.00928 -0.35277 119 Br1 PX 0.00008 0.00030 -0.00068 0.00115 -0.00092 120 Br1 PY 0.00006 -0.00022 0.00014 0.00608 -0.00460 121 Br1 PZ -0.00002 -0.00065 -0.00037 -0.00083 0.00052 122 Br1 S 0.00049 -0.00022 0.00132 -0.03870 1.36509 123 Br1 PX -0.00030 -0.00106 0.00241 -0.00406 0.00326 124 Br1 PY -0.00021 0.00079 -0.00051 -0.02157 0.01633 125 Br1 PZ 0.00007 0.00231 0.00130 0.00296 -0.00185 126 Br1 S 0.00084 -0.00004 0.00226 -0.05631 10.74870 127 Br1 PX 0.00130 0.00665 -0.01463 0.01381 -0.01505 128 Br1 PY 0.00100 -0.00465 0.00299 0.07480 -0.07574 129 Br1 PZ -0.00031 -0.01417 -0.00791 -0.01027 0.00873 130 Br1 S 0.00011 0.00015 0.00649 -0.88563 -0.79791 131 Br1 PX -0.00263 -0.03409 0.07070 0.10651 0.02428 132 Br1 PY -0.00141 0.01764 -0.01055 0.52621 0.12560 133 Br1 PZ 0.00058 0.06932 0.03767 -0.06940 -0.01420 134 Br1 DXX 0.67436 0.12445 -0.24421 0.36549 0.14999 135 Br1 DYY 0.02352 -0.28660 0.15785 -0.76112 0.15325 136 Br1 DZZ -0.69776 0.16211 0.08668 0.38960 0.14994 137 Br1 DXY -0.17739 0.32134 -0.68963 -0.27092 0.00127 138 Br1 DXZ -0.16256 -0.18814 0.02062 0.03632 -0.00005 139 Br1 DYZ -0.07368 -0.68412 -0.38961 0.18125 -0.00035 140 Br1 DXX -0.98686 -0.18414 0.36200 -0.54040 2.54745 141 Br1 DYY -0.03405 0.42384 -0.23271 1.18087 2.54071 142 Br1 DZZ 1.02183 -0.23984 -0.12746 -0.57725 2.54757 143 Br1 DXY 0.25970 -0.47533 1.02014 0.41391 -0.00250 144 Br1 DXZ 0.23797 0.27828 -0.03050 -0.05548 0.00013 145 Br1 DYZ 0.10787 1.01192 0.57633 -0.27691 0.00077 146 Br1 DXX 0.41428 0.08420 -0.16574 0.39817 3.58186 147 Br1 DYY 0.01406 -0.19263 0.10518 -0.61148 3.59954 148 Br1 DZZ -0.42913 0.10963 0.05755 0.41988 3.58145 149 Br1 DXY -0.10915 0.21690 -0.46552 -0.24255 0.00523 150 Br1 DXZ -0.09991 -0.12691 0.01392 0.03249 -0.00048 151 Br1 DYZ -0.04526 -0.46159 -0.26289 0.16234 -0.00247 MO: 151 Eigenvalues: 92.55414 (ev): 2518.52744 A 1 H1 S -0.00095 2 H1 S 0.01470 3 C1 S 0.00041 4 C1 S 0.00090 5 C1 PX 0.00139 6 C1 PY -0.00226 7 C1 PZ 0.00202 8 C1 S -0.02700 9 C1 PX -0.01434 10 C1 PY -0.00266 11 C1 PZ -0.01420 12 C1 DXX 0.00253 13 C1 DYY 0.00003 14 C1 DZZ 0.00007 15 C1 DXY 0.00186 16 C1 DXZ 0.00162 17 C1 DYZ 0.00005 18 H2 S -0.00165 19 H2 S 0.03426 20 H4 S -0.00284 21 H4 S 0.02994 22 C2 S -0.00302 23 C2 S -0.01465 24 C2 PX -0.00087 25 C2 PY -0.00267 26 C2 PZ -0.00243 27 C2 S 0.07852 28 C2 PX 0.01610 29 C2 PY 0.07542 30 C2 PZ 0.01427 31 C2 DXX -0.00636 32 C2 DYY 0.00341 33 C2 DZZ -0.00602 34 C2 DXY 0.00147 35 C2 DXZ -0.00015 36 C2 DYZ -0.00101 37 H5 S -0.00812 38 H5 S 0.05617 39 C3 S 0.00014 40 C3 S 0.00006 41 C3 PX -0.00153 42 C3 PY -0.00139 43 C3 PZ 0.00245 44 C3 S -0.01532 45 C3 PX 0.01162 46 C3 PY -0.01192 47 C3 PZ -0.02273 48 C3 DXX 0.00093 49 C3 DYY 0.00067 50 C3 DZZ -0.00046 51 C3 DXY -0.00081 52 C3 DXZ -0.00095 53 C3 DYZ 0.00041 54 H3 S -0.00045 55 H3 S 0.03555 56 H7 S -0.00252 57 H7 S 0.01394 58 C4 S -0.00097 59 C4 S -0.00323 60 C4 PX 0.00000 61 C4 PY -0.00307 62 C4 PZ -0.00195 63 C4 S 0.02660 64 C4 PX 0.00634 65 C4 PY 0.02061 66 C4 PZ 0.02070 67 C4 DXX -0.00188 68 C4 DYY -0.00099 69 C4 DZZ -0.00213 70 C4 DXY 0.00067 71 C4 DXZ 0.00048 72 C4 DYZ -0.00064 73 H9 S -0.00125 74 H9 S 0.02504 75 H10 S 0.00061 76 H10 S -0.01971 77 C5 S 0.00002 78 C5 S 0.00001 79 C5 PX -0.00064 80 C5 PY -0.00034 81 C5 PZ 0.00001 82 C5 S -0.00455 83 C5 PX 0.00078 84 C5 PY -0.00468 85 C5 PZ -0.00339 86 C5 DXX -0.00002 87 C5 DYY -0.00002 88 C5 DZZ 0.00016 89 C5 DXY -0.00101 90 C5 DXZ -0.00076 91 C5 DYZ 0.00005 92 H8 S 0.00008 93 H8 S 0.00426 94 H11 S -0.00027 95 H11 S 0.00000 96 H12 S 0.00007 97 H12 S 0.00264 98 Mg1 S -0.00057 99 Mg1 S 0.00745 100 Mg1 PX 0.00119 101 Mg1 PY 0.00444 102 Mg1 PZ -0.00086 103 Mg1 S 0.02301 104 Mg1 PX 0.00589 105 Mg1 PY 0.04797 106 Mg1 PZ -0.00515 107 Mg1 S 0.02823 108 Mg1 PX 0.02913 109 Mg1 PY 0.14800 110 Mg1 PZ -0.02265 111 Mg1 DXX 0.01018 112 Mg1 DYY -0.07615 113 Mg1 DZZ 0.00948 114 Mg1 DXY -0.01750 115 Mg1 DXZ 0.00185 116 Mg1 DYZ 0.01396 117 Br1 S 0.55824 118 Br1 S 4.15848 119 Br1 PX -0.00039 120 Br1 PY -0.00195 121 Br1 PZ 0.00022 122 Br1 S 27.74243 123 Br1 PX 0.00139 124 Br1 PY 0.00704 125 Br1 PZ -0.00080 126 Br1 S 8.72305 127 Br1 PX -0.00666 128 Br1 PY -0.03377 129 Br1 PZ 0.00392 130 Br1 S -0.28918 131 Br1 PX 0.01082 132 Br1 PY 0.05656 133 Br1 PZ -0.00642 134 Br1 DXX 11.52319 135 Br1 DYY 11.52359 136 Br1 DZZ 11.52318 137 Br1 DXY 0.00013 138 Br1 DXZ -0.00001 139 Br1 DYZ -0.00005 140 Br1 DXX 4.69696 141 Br1 DYY 4.69545 142 Br1 DZZ 4.69700 143 Br1 DXY -0.00048 144 Br1 DXZ 0.00004 145 Br1 DYZ 0.00021 146 Br1 DXX 2.66341 147 Br1 DYY 2.67114 148 Br1 DZZ 2.66321 149 Br1 DXY 0.00216 150 Br1 DXZ -0.00023 151 Br1 DYZ -0.00114 Dipole moment: X = -0.724608 Y = -2.604914 Z = 0.200503 Total Dipole: 2.711242 Debye Mulliken Population Analysis AO atom type Occupancy -- ---- ---- --------- 1 H1 S 0.527241 2 H1 S 0.319988 3 C1 S 1.996678 4 C1 S 0.627970 5 C1 PX 0.680178 6 C1 PY 0.679410 7 C1 PZ 0.680302 8 C1 S 0.645752 9 C1 PX 0.335040 10 C1 PY 0.374846 11 C1 PZ 0.362279 12 C1 DXX 0.018641 13 C1 DYY 0.022985 14 C1 DZZ 0.019624 15 C1 DXY 0.004980 16 C1 DXZ 0.009813 17 C1 DYZ 0.005354 18 H2 S 0.530354 19 H2 S 0.320560 20 H4 S 0.530252 21 H4 S 0.318392 22 C2 S 1.997164 23 C2 S 0.610767 24 C2 PX 0.637301 25 C2 PY 0.687275 26 C2 PZ 0.642096 27 C2 S 0.651594 28 C2 PX 0.262373 29 C2 PY 0.512957 30 C2 PZ 0.346341 31 C2 DXX 0.014166 32 C2 DYY 0.001416 33 C2 DZZ 0.020219 34 C2 DXY 0.006684 35 C2 DXZ 0.008683 36 C2 DYZ 0.006740 37 H5 S 0.525278 38 H5 S 0.319171 39 C3 S 1.996873 40 C3 S 0.629374 41 C3 PX 0.671686 42 C3 PY 0.676238 43 C3 PZ 0.673430 44 C3 S 0.601282 45 C3 PX 0.242207 46 C3 PY 0.362726 47 C3 PZ 0.337998 48 C3 DXX 0.013235 49 C3 DYY 0.022752 50 C3 DZZ 0.021095 51 C3 DXY 0.009151 52 C3 DXZ 0.008740 53 C3 DYZ 0.004482 54 H3 S 0.533113 55 H3 S 0.320335 56 H7 S 0.529993 57 H7 S 0.320044 58 C4 S 1.996892 59 C4 S 0.629717 60 C4 PX 0.678307 61 C4 PY 0.666847 62 C4 PZ 0.685231 63 C4 S 0.616826 64 C4 PX 0.259824 65 C4 PY 0.345621 66 C4 PZ 0.358352 67 C4 DXX 0.014057 68 C4 DYY 0.022884 69 C4 DZZ 0.022695 70 C4 DXY 0.007165 71 C4 DXZ 0.008598 72 C4 DYZ 0.003282 73 H9 S 0.530687 74 H9 S 0.305642 75 H10 S 0.535967 76 H10 S 0.334026 77 C5 S 1.996633 78 C5 S 0.628445 79 C5 PX 0.678970 80 C5 PY 0.693025 81 C5 PZ 0.689773 82 C5 S 0.643964 83 C5 PX 0.304622 84 C5 PY 0.387043 85 C5 PZ 0.373502 86 C5 DXX 0.015775 87 C5 DYY 0.022718 88 C5 DZZ 0.021897 89 C5 DXY 0.008066 90 C5 DXZ 0.008196 91 C5 DYZ 0.003752 92 H8 S 0.527322 93 H8 S 0.313471 94 H11 S 0.526967 95 H11 S 0.309974 96 H12 S 0.527283 97 H12 S 0.308589 98 Mg1 S 1.999464 99 Mg1 S 2.000391 100 Mg1 PX 1.990358 101 Mg1 PY 1.994533 102 Mg1 PZ 1.990463 103 Mg1 S 0.534349 104 Mg1 PX 0.060992 105 Mg1 PY 0.378321 106 Mg1 PZ 0.055426 107 Mg1 S 0.109144 108 Mg1 PX 0.024902 109 Mg1 PY -0.001073 110 Mg1 PZ 0.018576 111 Mg1 DXX -0.026049 112 Mg1 DYY 0.175091 113 Mg1 DZZ -0.030355 114 Mg1 DXY 0.041161 115 Mg1 DXZ 0.002559 116 Mg1 DYZ 0.041730 117 Br1 S 1.998756 118 Br1 S 1.997741 119 Br1 PX 1.999825 120 Br1 PY 1.999787 121 Br1 PZ 1.999828 122 Br1 S 2.000165 123 Br1 PX 1.998077 124 Br1 PY 1.997689 125 Br1 PZ 1.998087 126 Br1 S 1.544998 127 Br1 PX 1.295459 128 Br1 PY 1.214317 129 Br1 PZ 1.296583 130 Br1 S 0.432402 131 Br1 PX 0.611786 132 Br1 PY 0.414297 133 Br1 PZ 0.617741 134 Br1 DXX 0.931080 135 Br1 DYY 0.931016 136 Br1 DZZ 0.931083 137 Br1 DXY 1.393298 138 Br1 DXZ 1.393918 139 Br1 DYZ 1.393307 140 Br1 DXX 0.387502 141 Br1 DYY 0.386814 142 Br1 DZZ 0.387509 143 Br1 DXY 0.585088 144 Br1 DXZ 0.584805 145 Br1 DYZ 0.585101 146 Br1 DXX -0.000219 147 Br1 DYY 0.015719 148 Br1 DZZ -0.000482 149 Br1 DXY 0.023764 150 Br1 DXZ 0.021385 151 Br1 DYZ 0.023564 Atom Occupancy Charge ------ ----------- ----------- H1 0.847228 0.152772 C1 6.463852 -0.463852 H2 0.850914 0.149086 H4 0.848644 0.151356 C2 6.405778 -0.405778 H5 0.844449 0.155551 C3 6.271269 -0.271269 H3 0.853448 0.146552 H7 0.850037 0.149963 C4 6.316299 -0.316299 H9 0.836329 0.163671 H10 0.869993 0.130007 C5 6.476381 -0.476381 H8 0.840793 0.159207 H11 0.836942 0.163058 H12 0.835871 0.164129 Mg1 11.359983 0.640017 Br1 35.391790 -0.391790 Total Charge = 0.00 Dipole : x = -0.8065, y = -2.9744, z = 0.2900 = 3.0954 debye Natural Atomic Orbital Populations Nao Atom Type Basis Occupancy --- ------ ------- ----- --------- 1 H1 S MIN 0.795322 2 H1 S RYD 0.002211 3 C1 S MIN 1.999488 4 C1 S MIN 1.088693 5 C1 S RYD 0.000714 6 C1 S RYD 0.000028 7 C1 PX MIN 1.148708 8 C1 PX RYD 0.002785 9 C1 PY MIN 1.194241 10 C1 PY RYD 0.000967 11 C1 PZ MIN 1.186894 12 C1 PZ RYD 0.002348 13 C1 DXY RYD 0.000840 14 C1 DXZ RYD 0.001602 15 C1 DYZ RYD 0.000926 16 C1 DXX-YY RYD 0.002377 17 C1 D3ZZ-RR RYD 0.002073 18 H2 S MIN 0.795867 19 H2 S RYD 0.001013 20 H4 S MIN 0.791311 21 H4 S RYD 0.000757 22 C2 S MIN 1.999404 23 C2 S MIN 1.133387 24 C2 S RYD 0.008661 25 C2 S RYD 0.000018 26 C2 PX MIN 1.025765 27 C2 PX RYD 0.005882 28 C2 PY MIN 1.517238 29 C2 PY RYD 0.015244 30 C2 PZ MIN 1.147482 31 C2 PZ RYD 0.003789 32 C2 DXY RYD 0.000870 33 C2 DXZ RYD 0.001147 34 C2 DYZ RYD 0.001257 35 C2 DXX-YY RYD 0.001143 36 C2 D3ZZ-RR RYD 0.001646 37 H5 S MIN 0.790007 38 H5 S RYD 0.002267 39 C3 S MIN 1.999349 40 C3 S MIN 1.023030 41 C3 S RYD 0.001525 42 C3 S RYD 0.000042 43 C3 PX MIN 1.038996 44 C3 PX RYD 0.004216 45 C3 PY MIN 1.186120 46 C3 PY RYD 0.002712 47 C3 PZ MIN 1.162079 48 C3 PZ RYD 0.002945 49 C3 DXY RYD 0.001023 50 C3 DXZ RYD 0.001217 51 C3 DYZ RYD 0.000746 52 C3 DXX-YY RYD 0.002141 53 C3 D3ZZ-RR RYD 0.002492 54 H3 S MIN 0.794565 55 H3 S RYD 0.001624 56 H7 S MIN 0.793777 57 H7 S RYD 0.002720 58 C4 S MIN 1.999368 59 C4 S MIN 1.027564 60 C4 S RYD 0.000818 61 C4 S RYD 0.000041 62 C4 PX MIN 1.042185 63 C4 PX RYD 0.002464 64 C4 PY MIN 1.159940 65 C4 PY RYD 0.002482 66 C4 PZ MIN 1.175364 67 C4 PZ RYD 0.002062 68 C4 DXY RYD 0.000866 69 C4 DXZ RYD 0.001139 70 C4 DYZ RYD 0.000573 71 C4 DXX-YY RYD 0.002343 72 C4 D3ZZ-RR RYD 0.002619 73 H9 S MIN 0.785315 74 H9 S RYD 0.001689 75 H10 S MIN 0.817210 76 H10 S RYD 0.002388 77 C5 S MIN 1.999489 78 C5 S MIN 1.091371 79 C5 S RYD 0.000396 80 C5 S RYD 0.000025 81 C5 PX MIN 1.110390 82 C5 PX RYD 0.001727 83 C5 PY MIN 1.215586 84 C5 PY RYD 0.001902 85 C5 PZ MIN 1.199605 86 C5 PZ RYD 0.001786 87 C5 DXY RYD 0.001164 88 C5 DXZ RYD 0.001245 89 C5 DYZ RYD 0.000735 90 C5 DXX-YY RYD 0.002086 91 C5 D3ZZ-RR RYD 0.002423 92 H8 S MIN 0.787166 93 H8 S RYD 0.000952 94 H11 S MIN 0.784703 95 H11 S RYD 0.000908 96 H12 S MIN 0.781078 97 H12 S RYD 0.000724 98 Mg1 S MIN 1.999999 99 Mg1 S MIN 1.999660 100 Mg1 S MIN 0.421975 101 Mg1 S RYD 0.001538 102 Mg1 S RYD 0.000269 103 Mg1 PX MIN 1.999861 104 Mg1 PX RYD 0.007786 105 Mg1 PX RYD 0.000228 106 Mg1 PY MIN 1.999526 107 Mg1 PY RYD 0.017870 108 Mg1 PY RYD 0.000604 109 Mg1 PZ MIN 1.999899 110 Mg1 PZ RYD 0.008503 111 Mg1 PZ RYD 0.000193 112 Mg1 DXY RYD 0.003257 113 Mg1 DXZ RYD 0.000199 114 Mg1 DYZ RYD 0.003081 115 Mg1 DXX-YY RYD 0.004128 116 Mg1 D3ZZ-RR RYD 0.001552 117 Br1 S MIN 2.000000 118 Br1 S MIN 2.000000 119 Br1 S MIN 1.999961 120 Br1 S MIN 1.976175 121 Br1 S RYD 0.001037 122 Br1 S RYD 0.000005 123 Br1 S RYD 0.000000 124 Br1 S RYD 0.000000 125 Br1 PX MIN 2.000000 126 Br1 PX MIN 1.999989 127 Br1 PX MIN 1.982192 128 Br1 PX RYD 0.000134 129 Br1 PY MIN 2.000000 130 Br1 PY MIN 1.999959 131 Br1 PY MIN 1.867375 132 Br1 PY RYD 0.000578 133 Br1 PZ MIN 2.000000 134 Br1 PZ MIN 1.999990 135 Br1 PZ MIN 1.984614 136 Br1 PZ RYD 0.000121 137 Br1 DXY MIN 1.999994 138 Br1 DXY RYD 0.002210 139 Br1 DXY RYD 0.000000 140 Br1 DXZ MIN 1.999999 141 Br1 DXZ RYD 0.000104 142 Br1 DXZ RYD 0.000000 143 Br1 DYZ MIN 1.999996 144 Br1 DYZ RYD 0.001930 145 Br1 DYZ RYD 0.000000 146 Br1 DXX-YY MIN 1.999977 147 Br1 DXX-YY RYD 0.004379 148 Br1 DXX-YY RYD 0.000001 149 Br1 D3ZZ-RR MIN 1.999991 150 Br1 D3ZZ-RR RYD 0.001579 151 Br1 D3ZZ-RR RYD 0.000000 Total MIN occupancy: 87.819189 Total RYD occupancy: 0.180811 Total occupancy: 88.000000 Natural Atomic Populations and Charges Atom Occupancy Charge ------ ----------- ----------- H1 0.797533 0.202467 C1 6.632684 -0.632684 H2 0.796879 0.203121 H4 0.792068 0.207932 C2 6.862931 -0.862931 H5 0.792274 0.207726 C3 6.428631 -0.428631 H3 0.796190 0.203810 H7 0.796496 0.203504 C4 6.419828 -0.419828 H9 0.787004 0.212996 H10 0.819598 0.180402 C5 6.629932 -0.629932 H8 0.788118 0.211882 H11 0.785611 0.214389 H12 0.781802 0.218198 Mg1 10.470129 1.529871 Br1 35.822291 -0.822291 Total Charge = 0.00 Dipole : x = -0.7898, y = -3.3594, z = 0.2432 = 3.4596 debye Q-minus(NAO) = -0.8629 Q-plus(NAO) = 0.2182 Electrostatic Charges and Quadrapoles Atom Charge ------ ------------- 1 H1 0.146068 2 C1 ... Q0 : -0.584449 ... Qx : -0.485870 ... Qy : 0.078653 ... Qz : -0.202047 ... Qxx: -0.734889 ... Qyy: 0.129215 ... Qzz: 0.605674 ... Qxy: -0.175593 ... Qxz: -0.152001 ... Qyz: -0.103445 12 H2 0.165619 13 H4 0.197489 14 C2 ... Q0 : -0.918644 ... Qx : -0.168045 ... Qy : -2.300232 ... Qz : 0.885654 ... Qxx: 0.299914 ... Qyy: -0.428737 ... Qzz: 0.128822 ... Qxy: -0.006626 ... Qxz: 0.129281 ... Qyz: 0.067817 24 H5 0.188794 25 C3 ... Q0 : -0.327122 ... Qx : 0.672439 ... Qy : 0.238133 ... Qz : -0.603130 ... Qxx: -0.018731 ... Qyy: -0.332833 ... Qzz: 0.351564 ... Qxy: 0.075512 ... Qxz: 0.020253 ... Qyz: -0.047968 35 H3 0.150014 36 H7 0.141480 37 C4 ... Q0 : -0.059768 ... Qx : -0.477923 ... Qy : -0.710544 ... Qz : 1.024705 ... Qxx: -0.011268 ... Qyy: -0.022033 ... Qzz: 0.033301 ... Qxy: -0.107499 ... Qxz: -0.036363 ... Qyz: 0.044110 47 H9 0.157634 48 H10 0.076409 49 C5 ... Q0 : -0.652323 ... Qx : 0.471415 ... Qy : 0.016369 ... Qz : 0.027089 ... Qxx: 0.081068 ... Qyy: -0.003692 ... Qzz: -0.077376 ... Qxy: 0.070045 ... Qxz: 0.055420 ... Qyz: -0.019070 59 H8 0.160937 60 H11 0.172459 61 H12 0.201473 62 Mg1 ... Q0 : 1.498094 ... Qx : -0.127400 ... Qy : -0.222358 ... Qz : 0.037408 ... Qxx: 0.547780 ... Qyy: -0.642649 ... Qzz: 0.094868 ... Qxy: -0.067358 ... Qxz: 0.036429 ... Qyz: 0.136442 72 Br1 ... Q0 : -0.714164 ... Qx : 0.344605 ... Qy : 1.774021 ... Qz : -0.236017 ... Qxx: 0.105748 ... Qyy: -0.241159 ... Qzz: 0.135412 ... Qxy: -0.062597 ... Qxz: 0.014741 ... Qyz: 0.052646 RMS fit: 4.288041 %RMS fit: 274.863384 Total Charge = 0.00 Dipole : x = -0.3153, y = -1.7948, z = -0.0149 = 1.8223 debye Electrostatic Charges Atom Charge ------ ------------- 1 H1 0.142369 2 C1 -0.429341 3 H2 0.086059 4 H4 0.093464 5 C2 -0.498153 6 H5 0.060836 7 C3 0.160839 8 H3 -0.009342 9 H7 0.036622 10 C4 -0.046547 11 H9 0.034009 12 H10 -0.023422 13 C5 -0.473950 14 H8 0.118865 15 H11 0.123143 16 H12 0.140003 17 Mg1 1.015381 18 Br1 -0.530834 RMS fit: 7.063604 %RMS fit: 291.900224 Total Charge = 0.00 Dipole : x = -0.3630, y = -2.1502, z = 0.0676 = 2.1817 debye Reason for exit: Successful completion Properties Program CPU Time : 000:00:02.8 Properties Program Wall Time: 000:00:03.2 Spartan '04 build 121 (Nov 14 2003) Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem Developers: J. Kong, C.A. White, A.I. Krylov, C.D. Sherrill, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, E.F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright Љ 1995 - 2003 ---------------------------------------------------- Spartan 'O4 Quantum Mechanics Module 121 Windows PC (Intel x86) -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment M001 $end $molecule 0 1 1 0.087617673167 2.4258916581 -1.5547175083 6 0.11344316517 2.4301468231 -0.46053081933 1 1.1575595452 2.5020774881 -0.13875531333 1 -0.40117467583 3.3299432741 -0.10862008433 6 -0.54931892483 1.1849026101 0.10958145067 1 -1.5974662018 1.1595546151 -0.20789070233 6 0.17226528117 -0.084156640944 -0.34717068533 1 1.1822778422 -0.10840229394 0.079610349667 1 0.28199770917 -0.068013970944 -1.4386968403 6 -0.57953645983 -1.3537850879 0.056535542667 1 -1.5943644078 -1.3326280419 -0.35746830833 1 -0.67483455283 -1.4121874649 1.1458616217 6 0.13351096717 -2.6020486549 -0.44057382333 1 1.1422576982 -2.6706526499 -0.020961764333 1 0.21427389417 -2.5996562889 -1.5322702613 1 -0.41990038783 -3.4982893859 -0.14318859133 12 -0.49336080983 1.3207751101 2.3055640887 35 1.8247526452 1.3765289021 3.0536916487 $end $rem JOBTYPE OPT TIDY_SYM TRUE EXCHANGE HF BASIS 6-31G(d) USE_SP_DERIV 2 GEOM_OPT_HESSIAN READ EXTERNAL_HESSIAN TRUE GUI GUI_SPARTAN TERSE_OUTPUT TRUE $end $opt $end -------------------------------------------------------------- Processing $rem in C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\auxdir\preferences. (Site specific preferences.) ... THRESH 9 ... SCF_CONVERGENCE 7 ... SMALL_PROD_XCMAT 9 ... BASIS_LIN_DEP_THRESH 5 ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Querying system for available memory ... MEM_TOTAL 80 MB Processing $rem in the input. ... JOBTYPE OPT ... TIDY_SYM TRUE ... EXCHANGE HF ... BASIS 6-31G(d) ... USE_SP_DERIV 2 ... GEOM_OPT_HESSIAN READ ... EXTERNAL_HESSIAN TRUE ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Total Memory Limit in MB = 80 Mega-Array Size in MB = 31 ##################################################### # Entering fldman.exe on Wed Sep 21 22:14:06 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions ##################################################### # Entering gesman.exe on Wed Sep 21 22:14:08 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.22E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Sep 21 22:14:09 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2969.1937642213 5.84E-002 2 -2967.4071307807 4.12E-003 3 -2967.4794194787 1.24E-003 4 -2967.4857474840 6.12E-004 5 -2967.4867848480 9.92E-005 6 -2967.4868771857 4.05E-005 7 -2967.4868949856 1.52E-005 8 -2967.4868984746 7.61E-006 9 -2967.4868992920 1.93E-006 10 -2967.4868993601 7.30E-007 11 -2967.4868993951 1.81E-007 12 -2967.4868993932 5.51E-008 Convergence criterion met --------------------------------------- SCF time: CPU 73.69 s wall 85663.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:15:36 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.152234 2 C -0.469166 3 H 0.180017 4 H 0.141767 5 C -0.382836 6 H 0.147601 7 C -0.287044 8 H 0.178896 9 H 0.152127 10 C -0.300073 11 H 0.155429 12 H 0.128497 13 C -0.475506 14 H 0.163843 15 H 0.158616 16 H 0.153901 17 Mg 0.668462 18 Br -0.466765 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.1009 Y -0.7943 Z -5.7166 Tot 5.7724 Quadrupole Moments (Debye-Ang) XX -64.1217 XY -2.4827 YY -73.6312 XZ -10.4353 YZ -15.8640 ZZ -55.7928 Traceless Quadrupole Moments (Debye-Ang) QXX 1.1807 QYY -27.3480 QZZ 26.1673 QXY -7.4481 QXZ -31.3059 QYZ -47.5920 Octapole Moments (Debye-Ang^2) XXX -130.1481 XXY -75.3767 XYY -68.9277 YYY -265.6413 XXZ -26.2095 XYZ -26.7672 YYZ -43.0005 XZZ -31.0377 YZZ -50.9282 ZZZ -26.5423 Traceless Octapole Moments (Debye-Ang^2) XXX 118.7999 YYY -457.1035 ZZZ 463.6363 XXY 45.187 XXZ -105.8859 XYY -343.5749 XYZ -401.5079 XZZ 224.7750 YYZ -357.7504 YZZ 411.9158 Hexadecapole Moments (Debye-Ang^3) XXXX -1354.5423 XXXY -385.2765 XXYY -535.5606 XYYY -483.4898 YYYY -1786.3202 XXXZ -79.3266 XXYZ -80.6636 XYYZ -76.7732 YYYZ -190.6698 XXZZ -246.3560 XYZZ -93.9797 YYZZ -264.0595 XZZZ -61.2824 YZZZ -125.4832 ZZZZ -260.2177 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 617.0693 XXXY 2869.5350 XXXZ 1452.9056 XXYY -1876.9755 XXYZ -2524.6813 XXZZ 1259.9062 XYYY -7442.8574 XYYZ -4800.4511 XYZZ 4573.3224 XZZZ 3347.5455 YYYY -4266.2794 YYYZ -2185.3241 YYZZ 6143.2549 YZZZ 4710.0053 ZZZZ -7403.1611 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:15:37 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:15:39 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 -0.0018272 -0.0029031 -0.0006130 C 2 -0.0097122 -0.0056721 0.0009954 H 3 -0.0002101 0.0057199 0.0039542 H 4 0.0014338 0.0041554 -0.0057143 C 5 -0.0004064 -0.0024917 0.0205490 H 6 0.0019154 0.0022579 -0.0076874 C 7 -0.0021642 -0.0080273 0.0092998 H 8 0.0014819 0.0063455 0.0031760 H 9 0.0001488 -0.0033874 0.0007553 C 10 0.0015786 0.0060604 -0.0045243 H 11 -0.0020223 -0.0051012 -0.0033333 H 12 -0.0007324 0.0027237 -0.0002545 C 13 0.0106676 -0.0019834 0.0000057 H 14 0.0009367 0.0047556 0.0042663 H 15 -0.0001924 -0.0061848 0.0018834 H 16 -0.0025024 0.0016586 -0.0055958 Mg 17 0.0030427 0.0084513 -0.0277435 Br 18 -0.0014358 -0.0063773 0.0105809 E(HF) = -2967.4868994 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:18.0 Fast HF Program Wall Time: 000:00:19.7 Gradient       !"#$%&'()*+,-./0123456789:;<=>?@ABCDEFGHIJKLMNOPQRSTUVWXYZ[\]^_`abcdefghijklmnopr§џџџstuvwxyz{|}~€of SCF Energy 1 2 3 4 5 6 1 -0.0018272 -0.0097122 -0.0002101 0.0014338 -0.0004064 0.0019154 2 -0.0029031 -0.0056721 0.0057199 0.0041554 -0.0024917 0.0022579 3 -0.0006130 0.0009954 0.0039542 -0.0057143 0.0205490 -0.0076874 7 8 9 10 11 12 1 -0.0021642 0.0014819 0.0001488 0.0015786 -0.0020223 -0.0007324 2 -0.0080273 0.0063455 -0.0033874 0.0060604 -0.0051012 0.0027237 3 0.0092998 0.0031760 0.0007553 -0.0045243 -0.0033333 -0.0002545 13 14 15 16 17 18 1 0.0106676 0.0009367 -0.0001924 -0.0025024 0.0030427 -0.0014358 2 -0.0019834 0.0047556 -0.0061848 0.0016586 0.0084513 -0.0063773 3 0.0000057 0.0042663 0.0018834 -0.0055958 -0.0277435 0.0105809 Max gradient component = 2.774E-002 RMS gradient = 6.544E-003 Gradient time: CPU 18.40 s wall 20369.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:15:59 2005 # ##################################################### ##################################################### # Entering fldman.exe on Wed Sep 21 22:15:59 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Wed Sep 21 22:16:00 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.22E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Sep 21 22:16:01 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2967.5296374314 2.11E-003 2 -2967.4965023162 2.62E-004 3 -2967.4969485185 1.18E-004 4 -2967.4970162294 4.27E-005 5 -2967.4970335953 1.29E-005 6 -2967.4970350975 4.77E-006 7 -2967.4970354879 2.00E-006 8 -2967.4970355471 6.00E-007 9 -2967.4970355707 1.51E-007 10 -2967.4970355651 4.93E-008 Convergence criterion met --------------------------------------- SCF time: CPU 58.11 s wall 63641.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:17:06 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.153291 2 C -0.474113 3 H 0.175332 4 H 0.149437 5 C -0.396760 6 H 0.150310 7 C -0.286333 8 H 0.170617 9 H 0.150895 10 C -0.303926 11 H 0.157187 12 H 0.128461 13 C -0.478255 14 H 0.164712 15 H 0.160626 16 H 0.159844 17 Mg 0.670929 18 Br -0.452255 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.2620 Y -1.3144 Z -5.0288 Tot 5.2043 Quadrupole Moments (Debye-Ang) XX -63.7062 XY -3.9390 YY -76.8056 XZ -9.2693 YZ -13.7794 ZZ -56.3806 Traceless Quadrupole Moments (Debye-Ang) QXX 5.7739 QYY -33.5244 QZZ 27.7505 QXY -11.8169 QXZ -27.8080 QYZ -41.3382 Octapole Moments (Debye-Ang^2) XXX -136.2577 XXY -83.5224 XYY -77.5507 YYY -293.9534 XXZ -21.7063 XYZ -23.5010 YYZ -35.1255 XZZ -33.5211 YZZ -56.7789 ZZZ -18.3001 Traceless Octapole Moments (Debye-Ang^2) XXX 182.0994 YYY -501.0085 ZZZ 401.6858 XXY 49.922 XXZ -100.1988 XYY -421.2714 XYZ -352.5144 XZZ 239.1720 YYZ -301.4869 YZZ 451.0803 Hexadecapole Moments (Debye-Ang^3) XXXX -1399.0026 XXXY -436.8208 XXYY -593.5654 XYYY -556.8380 YYYY -2044.1662 XXXZ -65.2777 XXYZ -68.9650 XYYZ -63.5454 YYYZ -154.9985 XXZZ -251.4757 XYZZ -109.6843 YYZZ -293.6388 XZZZ -48.0359 YZZZ -104.3068 ZZZZ -228.7511 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 1525.1457 XXXY 3784.2541 XXXZ 1104.4944 XXYY -2540.9966 XXYZ -2321.8730 XXZZ 1015.8509 XYYY -8817.5446 XYYZ -4019.3794 XYZZ 5033.2905 XZZZ 2914.8849 YYYY -4357.6312 YYYZ -1516.4821 YYZZ 6898.6278 YZZZ 3838.3552 ZZZZ -7914.4787 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:17:06 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:17:07 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 -0.0000430 0.0002355 -0.0007809 C 2 0.0027054 0.0005514 -0.0010030 H 3 -0.0008832 -0.0006191 -0.0013932 H 4 0.0005550 -0.0002335 0.0010647 C 5 -0.0015410 -0.0068333 0.0192601 H 6 -0.0000398 0.0033389 -0.0010987 C 7 -0.0003813 0.0010507 -0.0025138 H 8 0.0002487 -0.0001653 -0.0025980 H 9 0.0003220 0.0007329 -0.0011346 C 10 -0.0005879 -0.0013109 0.0019741 H 11 0.0002387 0.0000775 0.0014024 H 12 0.0004015 -0.0007541 0.0010988 C 13 -0.0026124 0.0005565 -0.0008028 H 14 0.0002474 -0.0006150 -0.0011270 H 15 0.0005492 0.0011712 -0.0007175 H 16 -0.0005861 -0.0002951 0.0011729 Mg 17 0.0020841 0.0059669 -0.0223981 Br 18 -0.0006773 -0.0028550 0.0095948 E(HF) = -2967.4970356 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:17.0 Fast HF Program Wall Time: 000:00:18.3 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0000430 0.0027054 -0.0008832 0.0005550 -0.0015410 -0.0000398 2 0.0002355 0.0005514 -0.0006191 -0.0002335 -0.0068333 0.0033389 3 -0.0007809 -0.0010030 -0.0013932 0.0010647 0.0192601 -0.0010987 7 8 9 10 11 12 1 -0.0003813 0.0002487 0.0003220 -0.0005879 0.0002387 0.0004015 2 0.0010507 -0.0001653 0.0007329 -0.0013109 0.0000775 -0.0007541 3 -0.0025138 -0.0025980 -0.0011346 0.0019741 0.0014024 0.0010988 13 14 15 16 17 18 1 -0.0026124 0.0002474 0.0005492 -0.0005861 0.0020841 -0.0006773 2 0.0005565 -0.0006150 0.0011712 -0.0002951 0.0059669 -0.0028550 3 -0.0008028 -0.0011270 -0.0007175 0.0011729 -0.0223981 0.0095948 Max gradient component = 2.240E-002 RMS gradient = 4.571E-003 Gradient time: CPU 17.47 s wall 18997.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:17:26 2005 # ##################################################### ##################################################### # Entering fldman.exe on Wed Sep 21 22:17:26 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Wed Sep 21 22:17:27 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.22E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Sep 21 22:17:27 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2967.5042958909 2.77E-003 2 -2967.5055609528 3.18E-004 3 -2967.5062991868 1.13E-004 4 -2967.5064056101 4.58E-005 5 -2967.5064177338 1.11E-005 6 -2967.5064193161 4.57E-006 7 -2967.5064196575 1.36E-006 8 -2967.5064196968 4.41E-007 9 -2967.5064196637 1.05E-007 10 -2967.5064196595 2.78E-008 Convergence criterion met --------------------------------------- SCF time: CPU 57.48 s wall 72153.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:18:43 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.154302 2 C -0.475412 3 H 0.166204 4 H 0.152632 5 C -0.412252 6 H 0.154422 7 C -0.286131 8 H 0.161428 9 H 0.151588 10 C -0.306080 11 H 0.160216 12 H 0.128884 13 C -0.479288 14 H 0.163742 15 H 0.161933 16 H 0.161856 17 Mg 0.668308 18 Br -0.426352 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.4394 Y -1.8728 Z -3.8782 Tot 4.3290 Quadrupole Moments (Debye-Ang) XX -64.0008 XY -5.4433 YY -80.5216 XZ -7.0564 YZ -10.2275 ZZ -57.5942 Traceless Quadrupole Moments (Debye-Ang) QXX 10.1142 QYY -39.4482 QZZ 29.3340 QXY -16.3298 QXZ -21.1692 QYZ -30.6824 Octapole Moments (Debye-Ang^2) XXX -141.3572 XXY -92.5834 XYY -87.1740 YYY -328.4934 XXZ -14.0488 XYZ -17.1546 YYZ -21.5817 XZZ -37.2650 YZZ -65.6873 ZZZ -5.4698 Traceless Octapole Moments (Debye-Ang^2) XXX 271.8080 YYY -546.5239 ZZZ 287.8553 XXY 71.547 XXZ -87.4310 XYY -510.2211 XYZ -257.3187 XZZ 238.4131 YYZ -200.4243 YZZ 474.9821 Hexadecapole Moments (Debye-Ang^3) XXXX -1429.0190 XXXY -492.9925 XXYY -660.0377 XYYY -642.3045 YYYY -2379.7581 XXXZ -36.6272 XXYZ -43.6883 XYYZ -38.1329 YYYZ -82.7374 XXZZ -253.5151 XYZZ -131.5933 YYZZ -338.5432 XZZZ -23.0277 YZZZ -58.3014 ZZZZ -191.5030 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 2244.2182 XXXY 5245.8487 XXXZ 554.5924 XXYY -3003.7098 XXYZ -1820.8829 XXZZ 759.4917 XYYY -10431.9095 XYYZ -2537.1386 XYZZ 5186.0607 XZZZ 1982.5461 YYYY -4364.3400 YYYZ -388.2704 YYZZ 7368.0498 YZZZ 2209.1533 ZZZZ -8127.5414 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:18:46 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:18:47 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 0.0011610 0.0011146 -0.0003517 C 2 0.0046355 0.0027567 0.0007004 H 3 -0.0000664 -0.0029306 -0.0025911 H 4 -0.0016015 -0.0012035 0.0030065 C 5 -0.0023865 -0.0057026 0.0067096 H 6 -0.0005331 0.0021478 0.0016244 C 7 0.0009573 0.0040637 -0.0010921 H 8 -0.0006063 -0.0021132 -0.0028116 H 9 0.0006022 0.0011671 -0.0003308 C 10 -0.0000978 -0.0022788 -0.0010223 H 11 0.0006742 0.0019169 0.0022430 H 12 0.0003679 -0.0012488 0.0001912 C 13 -0.0050477 0.0004232 0.0014233 H 14 -0.0006662 -0.0022319 -0.0026530 H 15 -0.0001576 0.0033793 -0.0006824 H 16 0.0020007 -0.0012117 0.0027350 Mg 17 0.0009959 0.0028693 -0.0136587 Br 18 -0.0002315 -0.0009175 0.0065602 E(HF) = -2967.5064197 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:17.6 Fast HF Program Wall Time: 000:00:23.0 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0011610 0.0046355 -0.0000664 -0.0016015 -0.0023865 -0.0005331 2 0.0011146 0.0027567 -0.0029306 -0.0012035 -0.0057026 0.0021478 3 -0.0003517 0.0007004 -0.0025911 0.0030065 0.0067096 0.0016244 7 8 9 10 11 12 1 0.0009573 -0.0006063 0.0006022 -0.0000978 0.0006742 0.0003679 2 0.0040637 -0.0021132 0.0011671 -0.0022788 0.0019169 -0.0012488 3 -0.0010921 -0.0028116 -0.0003308 -0.0010223 0.0022430 0.0001912 13 14 15 16 17 18 1 -0.0050477 -0.0006662 -0.0001576 0.0020007 0.0009959 -0.0002315 2 0.0004232 -0.0022319 0.0033793 -0.0012117 0.0028693 -0.0009175 3 0.0014233 -0.0026530 -0.0006824 0.0027350 -0.0136587 0.0065602 Max gradient component = 1.366E-002 RMS gradient = 3.063E-003 Gradient time: CPU 18.09 s wall 24164.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:19:11 2005 # ##################################################### ##################################################### # Entering fldman.exe on Wed Sep 21 22:19:12 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Wed Sep 21 22:19:13 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.22E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Sep 21 22:19:14 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2967.4852668057 3.12E-003 2 -2967.5115807985 3.79E-004 3 -2967.5125300900 1.38E-004 4 -2967.5126545830 6.47E-005 5 -2967.5126727425 1.07E-005 6 -2967.5126741569 4.33E-006 7 -2967.5126743803 1.44E-006 8 -2967.5126744078 6.53E-007 9 -2967.5126744316 1.23E-007 10 -2967.5126743906 4.99E-008 Convergence criterion met --------------------------------------- SCF time: CPU 57.54 s wall 69800.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:20:25 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.155401 2 C -0.472417 3 H 0.156376 4 H 0.154175 5 C -0.418263 6 H 0.157141 7 C -0.284552 8 H 0.152175 9 H 0.152395 10 C -0.306860 11 H 0.162225 12 H 0.129843 13 C -0.477933 14 H 0.161467 15 H 0.162016 16 H 0.162870 17 Mg 0.654861 18 Br -0.400922 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.5445 Y -2.2877 Z -2.5466 Tot 3.4663 Quadrupole Moments (Debye-Ang) XX -64.2417 XY -6.4270 YY -83.3676 XZ -4.4699 YZ -5.9693 ZZ -59.1864 Traceless Quadrupole Moments (Debye-Ang) QXX 14.0706 QYY -43.3071 QZZ 29.2365 QXY -19.2811 QXZ -13.4098 QYZ -17.9080 Octapole Moments (Debye-Ang^2) XXX -143.8168 XXY -98.7691 XYY -93.8213 YYY -355.2572 XXZ -5.1727 XYZ -9.5567 YYZ -5.2125 XZZ -40.8729 YZZ -74.3761 ZZZ 9.8260 Traceless Octapole Moments (Debye-Ang^2) XXX 349.3467 YYY -573.2363 ZZZ 152.4239 XXY 103.679 XXZ -75.9134 XYY -571.7867 XYZ -143.3504 XZZ 222.4400 YYZ -76.5105 YZZ 469.5654 Hexadecapole Moments (Debye-Ang^3) XXXX -1443.4967 XXXY -531.1374 XXYY -710.4172 XYYY -703.3828 YYYY -2652.8733 XXXZ 1.6282 XXYZ -8.5718 XYYZ -6.7836 YYYZ 16.6726 XXZZ -256.4964 XYZZ -151.0026 YYZZ -382.8233 XZZZ 9.8964 YZZZ 10.2142 ZZZZ -165.8988 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 2714.0858 XXXY 6579.0957 XXXZ -42.3877 XXYY -3131.1698 XXYZ -1171.5495 XXZZ 417.0840 XYYY -11506.6682 XYYZ -783.3920 XYZZ 4927.5725 XZZZ 825.7797 YYYY -4057.1430 YYYZ 936.0879 YYZZ 7188.3128 YZZZ 235.4615 ZZZZ -7605.3968 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:20:25 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:20:26 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 0.0005109 0.0004848 -0.0001398 C 2 0.0024963 0.0017303 -0.0003832 H 3 -0.0001666 -0.0011649 -0.0009773 H 4 -0.0000362 -0.0008457 0.0014157 C 5 -0.0003251 -0.0001049 0.0014596 H 6 -0.0007876 -0.0006300 0.0021308 C 7 0.0005803 0.0030318 -0.0016014 H 8 -0.0003157 -0.0007370 -0.0013752 H 9 0.0003847 0.0007372 -0.0000772 C 10 -0.0001995 -0.0017875 0.0005793 H 11 0.0002738 0.0007671 0.0010769 H 12 0.0000092 -0.0006681 0.0001739 C 13 -0.0023379 0.0005677 -0.0000921 H 14 -0.0002168 -0.0007527 -0.0010443 H 15 -0.0000164 0.0012826 -0.0001693 H 16 0.0001842 -0.0005157 0.0011037 Mg 17 0.0003672 0.0004009 -0.0051425 Br 18 -0.0004047 -0.0017957 0.0030623 E(HF) = -2967.5126744 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:16.8 Fast HF Program Wall Time: 000:00:18.0 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0005109 0.0024963 -0.0001666 -0.0000362 -0.0003251 -0.0007876 2 0.0004848 0.0017303 -0.0011649 -0.0008457 -0.0001049 -0.0006300 3 -0.0001398 -0.0003832 -0.0009773 0.0014157 0.0014596 0.0021308 7 8 9 10 11 12 1 0.0005803 -0.0003157 0.0003847 -0.0001995 0.0002738 0.0000092 2 0.0030318 -0.0007370 0.0007372 -0.0017875 0.0007671 -0.0006681 3 -0.0016014 -0.0013752 -0.0000772 0.0005793 0.0010769 0.0001739 13 14 15 16 17 18 1 -0.0023379 -0.0002168 -0.0000164 0.0001842 0.0003672 -0.0004047 2 0.0005677 -0.0007527 0.0012826 -0.0005157 0.0004009 -0.0017957 3 -0.0000921 -0.0010443 -0.0001693 0.0011037 -0.0051425 0.0030623 Max gradient component = 5.142E-003 RMS gradient = 1.320E-003 Gradient time: CPU 17.20 s wall 18536.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:20:44 2005 # ##################################################### ##################################################### # Entering fldman.exe on Wed Sep 21 22:20:45 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Wed Sep 21 22:20:45 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.21E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Sep 21 22:20:46 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2967.4757601820 3.42E-003 2 -2967.5141921909 4.66E-004 3 -2967.5155076674 1.75E-004 4 -2967.5156706267 7.87E-005 5 -2967.5156965097 1.23E-005 6 -2967.5156980450 3.90E-006 7 -2967.5156982302 1.27E-006 8 -2967.5156982528 5.04E-007 9 -2967.5156982624 1.17E-007 10 -2967.5156982256 4.85E-008 Convergence criterion met --------------------------------------- SCF time: CPU 57.07 s wall 66776.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:21:54 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.155736 2 C -0.470128 3 H 0.149109 4 H 0.154875 5 C -0.413966 6 H 0.159409 7 C -0.282487 8 H 0.145722 9 H 0.152784 10 C -0.309097 11 H 0.164315 12 H 0.130766 13 C -0.477111 14 H 0.159571 15 H 0.162409 16 H 0.163550 17 Mg 0.638015 18 Br -0.383473 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.5842 Y -2.5154 Z -1.1531 Tot 2.8282 Quadrupole Moments (Debye-Ang) XX -64.3292 XY -6.8228 YY -85.0954 XZ -1.7776 YZ -1.3650 ZZ -60.6412 Traceless Quadrupole Moments (Debye-Ang) QXX 17.0783 QYY -45.2205 QZZ 28.1422 QXY -20.4683 QXZ -5.3327 QYZ -4.0951 Octapole Moments (Debye-Ang^2) XXX -143.5846 XXY -101.8136 XYY -96.8184 YYY -371.9807 XXZ 5.0851 XYZ -1.4123 YYZ 13.3302 XZZ -43.7271 YZZ -81.7165 ZZZ 27.9422 Traceless Octapole Moments (Debye-Ang^2) XXX 403.4025 YYY -580.1131 ZZZ 1.9149 XXY 139.324 XXZ -62.7956 XYY -599.8862 XYZ -21.1838 XZZ 196.4837 YYZ 60.8807 YZZ 440.7848 Hexadecapole Moments (Debye-Ang^3) XXXX -1437.0480 XXXY -546.7272 XXYY -737.5355 XYYY -733.2335 YYYY -2829.4949 XXXZ 47.6753 XXYZ 34.6450 XYYZ 28.4411 YYYZ 139.8594 XXZZ -260.4169 XYZZ -164.7816 YYZZ -420.8967 XZZZ 49.7725 YZZZ 100.7766 ZZZZ -165.6677 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 2830.8171 XXXY 7607.0487 XXXZ -659.0952 XXYY -2907.0418 XXYZ -479.8368 XXZZ 76.2247 XYYY -11976.1141 XYYZ 1097.9829 XYZZ 4369.0654 XZZZ -438.8878 YYYY -3612.7071 YYYZ 2332.5358 YYZZ 6519.7489 YZZZ -1852.6990 ZZZZ -6595.9735 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:21:54 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:21:55 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 0.0002479 0.0002256 0.0000231 C 2 0.0005149 0.0008833 0.0003011 H 3 0.0000990 -0.0003733 -0.0001601 H 4 -0.0003780 -0.0000886 0.0003854 C 5 0.0012093 0.0055686 -0.0042083 H 6 -0.0008782 -0.0024336 0.0016333 C 7 0.0002140 0.0012348 0.0001208 H 8 -0.0003277 -0.0000220 -0.0000777 H 9 0.0002261 0.0001903 0.0003576 C 10 -0.0000392 -0.0001996 -0.0004399 H 11 0.0001176 0.0002282 0.0002734 H 12 -0.0000404 -0.0001726 -0.0001509 C 13 -0.0004894 -0.0000553 0.0003632 H 14 -0.0001437 -0.0002439 -0.0003889 H 15 -0.0000975 0.0004638 0.0000522 H 16 0.0005532 -0.0002266 0.0002849 Mg 17 0.0000725 -0.0009086 0.0009487 Br 18 -0.0008605 -0.0040706 0.0006818 E(HF) = -2967.5156982 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:16.8 Fast HF Program Wall Time: 000:00:18.7 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0002479 0.0005149 0.0000990 -0.0003780 0.0012093 -0.0008782 2 0.0002256 0.0008833 -0.0003733 -0.0000886 0.0055686 -0.0024336 3 0.0000231 0.0003011 -0.0001601 0.0003854 -0.0042083 0.0016333 7 8 9 10 11 12 1 0.0002140 -0.0003277 0.0002261 -0.0000392 0.0001176 -0.0000404 2 0.0012348 -0.0000220 0.0001903 -0.0001996 0.0002282 -0.0001726 3 0.0001208 -0.0000777 0.0003576 -0.0004399 0.0002734 -0.0001509 13 14 15 16 17 18 1 -0.0004894 -0.0001437 -0.0000975 0.0005532 0.0000725 -0.0008605 2 -0.0000553 -0.0002439 0.0004638 -0.0002266 -0.0009086 -0.0040706 3 0.0003632 -0.0003889 0.0000522 0.0002849 0.0009487 0.0006818 Max gradient component = 5.569E-003 RMS gradient = 1.250E-003 Gradient time: CPU 17.27 s wall 19267.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:22:14 2005 # ##################################################### ##################################################### # Entering fldman.exe on Wed Sep 21 22:22:14 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Wed Sep 21 22:22:15 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.21E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Sep 21 22:22:16 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2967.4920391774 2.17E-003 2 -2967.5157778906 3.32E-004 3 -2967.5164643638 1.12E-004 4 -2967.5165458201 4.79E-005 5 -2967.5165538063 7.19E-006 6 -2967.5165543330 2.26E-006 7 -2967.5165544026 6.43E-007 8 -2967.5165544058 2.41E-007 9 -2967.5165543958 5.36E-008 Convergence criterion met --------------------------------------- SCF time: CPU 54.64 s wall 76920.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:23:34 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.155224 2 C -0.468252 3 H 0.146474 4 H 0.154667 5 C -0.410205 6 H 0.159559 7 C -0.279670 8 H 0.144148 9 H 0.152247 10 C -0.311244 11 H 0.165118 12 H 0.130700 13 C -0.476511 14 H 0.158745 15 H 0.162564 16 H 0.163893 17 Mg 0.633896 18 Br -0.381353 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.5836 Y -2.5755 Z -0.4103 Tot 2.6725 Quadrupole Moments (Debye-Ang) XX -64.2698 XY -6.8222 YY -85.7271 XZ -0.3399 YZ 1.3717 ZZ -61.3938 Traceless Quadrupole Moments (Debye-Ang) QXX 18.5813 QYY -45.7906 QZZ 27.2093 QXY -20.4666 QXZ -1.0197 QYZ 4.1150 Octapole Moments (Debye-Ang^2) XXX -142.1982 XXY -102.2353 XYY -96.9898 YYY -377.8005 XXZ 11.7000 XYZ 3.4193 YYZ 25.7475 XZZ -44.8909 YZZ -85.3201 ZZZ 40.8326 Traceless Octapole Moments (Debye-Ang^2) XXX 423.7368 YYY -578.8044 ZZZ -92.0325 XXY 162.531 XXZ -59.3396 XYY -602.6099 XYZ 51.2891 XZZ 178.8732 YYZ 151.3721 YZZ 416.2663 Hexadecapole Moments (Debye-Ang^3) XXXX -1425.6206 XXXY -545.0260 XXYY -743.2760 XYYY -736.3972 YYYY -2890.9221 XXXZ 78.4660 XXYZ 64.2719 XYYZ 51.8003 YYYZ 227.9421 XXZZ -264.8146 XYZZ -169.6900 YYZZ -441.3052 XZZZ 77.1104 YZZZ 166.2575 ZZZZ -185.0444 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 2740.4403 XXXY 8072.3620 XXXZ -1093.0222 XXYY -2606.8997 XXYZ -124.6595 XXZZ -133.5406 XYYY -12021.6120 XYYZ 2328.3777 XYZZ 3949.2500 XZZZ -1235.3554 YYYY -3354.9325 YYYZ 3314.2889 YYZZ 5961.8321 YZZZ -3189.6294 ZZZZ -5828.2915 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:23:34 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:23:35 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 -0.0000741 -0.0000659 0.0000533 C 2 -0.0002246 0.0004709 -0.0001590 H 3 0.0000531 0.0003684 0.0003863 H 4 0.0002426 0.0001868 -0.0001997 C 5 0.0013723 0.0061269 -0.0046636 H 6 -0.0006767 -0.0027658 0.0013332 C 7 -0.0000869 0.0007901 -0.0001020 H 8 -0.0001716 0.0003176 0.0005673 H 9 0.0001128 -0.0001193 0.0001903 C 10 0.0000632 0.0002027 0.0000196 H 11 -0.0000232 -0.0001191 -0.0001962 H 12 -0.0001207 0.0000037 -0.0000736 C 13 0.0005887 -0.0000029 -0.0000815 H 14 0.0000194 0.0002002 0.0003627 H 15 -0.0000186 -0.0003983 0.0000349 H 16 -0.0002332 0.0001941 -0.0002814 Mg 17 0.0000842 -0.0011400 0.0026368 Br 18 -0.0009067 -0.0042501 0.0001727 E(HF) = -2967.5165544 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:16.6 Fast HF Program Wall Time: 000:00:17.8 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0000741 -0.0002246 0.0000531 0.0002426 0.0013723 -0.0006767 2 -0.0000659 0.0004709 0.0003684 0.0001868 0.0061269 -0.0027658 3 0.0000533 -0.0001590 0.0003863 -0.0001997 -0.0046636 0.0013332 7 8 9 10 11 12 1 -0.0000869 -0.0001716 0.0001128 0.0000632 -0.0000232 -0.0001207 2 0.0007901 0.0003176 -0.0001193 0.0002027 -0.0001191 0.0000037 3 -0.0001020 0.0005673 0.0001903 0.0000196 -0.0001962 -0.0000736 13 14 15 16 17 18 1 0.0005887 0.0000194 -0.0000186 -0.0002332 0.0000842 -0.0009067 2 -0.0000029 0.0002002 -0.0003983 0.0001941 -0.0011400 -0.0042501 3 -0.0000815 0.0003627 0.0000349 -0.0002814 0.0026368 0.0001727 Max gradient component = 6.127E-003 RMS gradient = 1.368E-003 Gradient time: CPU 17.11 s wall 18586.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:23:53 2005 # ##################################################### ##################################################### # Entering fldman.exe on Wed Sep 21 22:23:54 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Wed Sep 21 22:23:54 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.20E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Sep 21 22:23:55 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2967.4951477086 1.90E-003 2 -2967.5164487776 3.23E-004 3 -2967.5170957923 1.05E-004 4 -2967.5171702360 4.18E-005 5 -2967.5171766353 6.99E-006 6 -2967.5171771584 2.29E-006 7 -2967.5171772422 6.67E-007 8 -2967.5171772427 2.39E-007 9 -2967.5171772532 6.12E-008 Convergence criterion met --------------------------------------- SCF time: CPU 51.22 s wall 57082.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:24:53 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.154223 2 C -0.466561 3 H 0.146329 4 H 0.153550 5 C -0.407931 6 H 0.158728 7 C -0.275950 8 H 0.144509 9 H 0.151356 10 C -0.313808 11 H 0.165253 12 H 0.130205 13 C -0.476308 14 H 0.158604 15 H 0.162819 16 H 0.164168 17 Mg 0.636219 18 Br -0.385405 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.5755 Y -2.5966 Z 0.1036 Tot 2.6616 Quadrupole Moments (Debye-Ang) XX -64.1990 XY -6.7624 YY -86.1461 XZ 0.6630 YZ 3.5488 ZZ -61.9905 Traceless Quadrupole Moments (Debye-Ang) QXX 19.7386 QYY -46.1026 QZZ 26.3641 QXY -20.2872 QXZ 1.9889 QYZ 10.6463 Octapole Moments (Debye-Ang^2) XXX -140.9825 XXY -102.3297 XYY -96.8667 YYY -381.7987 XXZ 17.5271 XYZ 7.3403 YYZ 37.1701 XZZ -45.8406 YZZ -88.4812 ZZZ 53.2439 Traceless Octapole Moments (Debye-Ang^2) XXX 438.4707 YYY -573.4942 ZZZ -172.8107 XXY 182.880 XXZ -60.9172 XYY -601.9311 XYZ 110.1041 XZZ 163.4604 YYZ 233.7280 YZZ 390.6113 Hexadecapole Moments (Debye-Ang^3) XXXX -1415.2700 XXXY -542.0285 XXYY -745.8827 XYYY -737.2071 YYYY -2932.9588 XXXZ 106.3048 XXYZ 91.3092 XYYZ 73.4196 YYYZ 312.6892 XXZZ -271.0320 XYZZ -173.8378 YYZZ -460.9462 XZZZ 102.6916 YZZZ 228.4714 ZZZZ -217.3345 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 2601.7092 XXXY 8475.3078 XXXZ -1546.7098 XXYY -2301.9528 XXYZ 107.4851 XXZZ -299.7564 XYYY -12018.4435 XYYZ 3472.8147 XYZZ 3543.1357 XZZZ -1926.1049 YYYY -3071.3480 YYYZ 4392.4423 YYZZ 5373.3009 YZZZ -4499.9274 ZZZZ -5073.5445 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:24:53 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:24:54 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 -0.0001116 -0.0001532 0.0000910 C 2 -0.0005146 0.0006264 0.0001318 H 3 0.0001093 0.0003363 0.0004574 H 4 0.0000802 0.0002717 -0.0003817 C 5 0.0008092 0.0040028 -0.0042072 H 6 -0.0004094 -0.0020999 0.0007343 C 7 0.0000020 0.0002988 0.0001966 H 8 -0.0000097 0.0002412 0.0005242 H 9 -0.0000740 -0.0001805 0.0000663 C 10 0.0000716 0.0002387 0.0000121 H 11 -0.0000374 -0.0000799 -0.0002947 H 12 -0.0000849 0.0001639 -0.0000716 C 13 0.0006892 -0.0000473 -0.0000249 H 14 0.0000379 0.0001605 0.0003818 H 15 0.0000170 -0.0003972 -0.0000221 H 16 -0.0001684 0.0002243 -0.0002814 Mg 17 0.0002452 -0.0009380 0.0027566 Br 18 -0.0006517 -0.0026686 -0.0000685 E(HF) = -2967.5171773 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:16.5 Fast HF Program Wall Time: 000:00:17.8 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0001116 -0.0005146 0.0001093 0.0000802 0.0008092 -0.0004094 2 -0.0001532 0.0006264 0.0003363 0.0002717 0.0040028 -0.0020999 3 0.0000910 0.0001318 0.0004574 -0.0003817 -0.0042072 0.0007343 7 8 9 10 11 12 1 0.0000020 -0.0000097 -0.0000740 0.0000716 -0.0000374 -0.0000849 2 0.0002988 0.0002412 -0.0001805 0.0002387 -0.0000799 0.0001639 3 0.0001966 0.0005242 0.0000663 0.0000121 -0.0002947 -0.0000716 13 14 15 16 17 18 1 0.0006892 0.0000379 0.0000170 -0.0001684 0.0002452 -0.0006517 2 -0.0000473 0.0001605 -0.0003972 0.0002243 -0.0009380 -0.0026686 3 -0.0000249 0.0003818 -0.0000221 -0.0002814 0.0027566 -0.0000685 Max gradient component = 4.207E-003 RMS gradient = 1.041E-003 Gradient time: CPU 16.98 s wall 18336.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:25:12 2005 # ##################################################### ##################################################### # Entering fldman.exe on Wed Sep 21 22:25:13 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Wed Sep 21 22:25:13 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.21E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Sep 21 22:25:14 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2967.5075037011 1.57E-003 2 -2967.5170891596 1.85E-004 3 -2967.5173026007 6.71E-005 4 -2967.5173309459 3.11E-005 5 -2967.5173343855 5.75E-006 6 -2967.5173347508 1.87E-006 7 -2967.5173348348 4.84E-007 8 -2967.5173348107 1.67E-007 9 -2967.5173348398 4.43E-008 Convergence criterion met --------------------------------------- SCF time: CPU 50.31 s wall 56651.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:26:12 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.153103 2 C -0.464606 3 H 0.147172 4 H 0.153274 5 C -0.406680 6 H 0.157425 7 C -0.274042 8 H 0.145977 9 H 0.151290 10 C -0.315392 11 H 0.165694 12 H 0.128604 13 C -0.477263 14 H 0.159409 15 H 0.163763 16 H 0.164752 17 Mg 0.651987 18 Br -0.404464 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.8173 Y -2.7332 Z 0.3130 Tot 2.8699 Quadrupole Moments (Debye-Ang) XX -64.9703 XY -7.7310 YY -87.2048 XZ 1.2479 YZ 4.7394 ZZ -62.3429 Traceless Quadrupole Moments (Debye-Ang) QXX 19.6071 QYY -47.0965 QZZ 27.4894 QXY -23.1930 QXZ 3.7436 QYZ 14.2183 Octapole Moments (Debye-Ang^2) XXX -146.8374 XXY -106.5475 XYY -102.2169 YYY -391.4751 XXZ 21.3341 XYZ 10.1164 YYZ 44.4570 XZZ -47.8614 YZZ -91.3238 ZZZ 60.4371 Traceless Octapole Moments (Debye-Ang^2) XXX 469.6795 YYY -568.0087 ZZZ -229.4978 XXY 169.827 XXZ -58.6731 XYY -642.5060 XYZ 151.7465 XZZ 172.8266 YYZ 288.1709 YZZ 398.1820 Hexadecapole Moments (Debye-Ang^3) XXXX -1449.4212 XXXY -572.2804 XXYY -771.1659 XYYY -778.5811 YYYY -3019.2155 XXXZ 127.3096 XXYZ 109.6160 XYYZ 90.3896 YYYZ 369.0882 XXZZ -281.8783 XYZZ -184.9656 YYZZ -480.5696 XZZZ 121.3848 YZZZ 266.6829 ZZZZ -241.4646 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 3036.7045 XXXY 9022.7805 XXXZ -1891.2694 XXYY -2703.1611 XXYZ 339.1195 XXZZ -333.5434 XYYY -12638.7984 XYYZ 4404.6478 XYZZ 3616.0179 XZZZ -2513.3783 YYYY -2627.9985 YYYZ 5242.5696 YYZZ 5331.1596 YZZZ -5581.6892 ZZZZ -4997.6162 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:26:12 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:26:13 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 -0.0001836 -0.0024023 0.0002217 C 2 0.0002191 0.0009884 -0.0016209 H 3 0.0002163 0.0010289 0.0022752 H 4 0.0001265 0.0000838 -0.0004845 C 5 0.0004731 0.0026118 -0.0017693 H 6 -0.0000893 -0.0016417 -0.0005526 C 7 -0.0009235 0.0004842 0.0003204 H 8 -0.0002723 -0.0000565 -0.0010540 H 9 -0.0003159 0.0008508 -0.0000780 C 10 0.0012844 0.0009946 -0.0009871 H 11 0.0001300 0.0006785 0.0028697 H 12 -0.0000703 -0.0029530 -0.0001567 C 13 -0.0014169 -0.0007211 0.0010647 H 14 0.0000708 -0.0006969 -0.0027597 H 15 0.0002195 0.0027435 0.0001168 H 16 0.0010196 -0.0010817 0.0010403 Mg 17 -0.0015630 -0.0056848 0.0024858 Br 18 0.0010755 0.0047734 -0.0009320 E(HF) = -2967.5173348 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:16.7 Fast HF Program Wall Time: 000:00:18.2 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0001836 0.0002191 0.0002163 0.0001265 0.0004731 -0.0000893 2 -0.0024023 0.0009884 0.0010289 0.0000838 0.0026118 -0.0016417 3 0.0002217 -0.0016209 0.0022752 -0.0004845 -0.0017693 -0.0005526 7 8 9 10 11 12 1 -0.0009235 -0.0002723 -0.0003159 0.0012844 0.0001300 -0.0000703 2 0.0004842 -0.0000565 0.0008508 0.0009946 0.0006785 -0.0029530 3 0.0003204 -0.0010540 -0.0000780 -0.0009871 0.0028697 -0.0001567 13 14 15 16 17 18 1 -0.0014169 0.0000708 0.0002195 0.0010196 -0.0015630 0.0010755 2 -0.0007211 -0.0006969 0.0027435 -0.0010817 -0.0056848 0.0047734 3 0.0010647 -0.0027597 0.0001168 0.0010403 0.0024858 -0.0009320 Max gradient component = 5.685E-003 RMS gradient = 1.621E-003 Gradient time: CPU 17.19 s wall 18787.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:26:31 2005 # ##################################################### ##################################################### # Entering fldman.exe on Wed Sep 21 22:26:32 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Wed Sep 21 22:26:33 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.21E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed ‚ƒ„…†‡ˆ‰Š‹ŒŽ‘’“”•–—˜™š›œžŸ ЁЂЃЄЅІЇЈЉЊЋЌ­ЎЏАБВГДЕЖЗИЙКЛМНОПРСТУФХЦЧШЩЪЫЬЭЮЯабвгдежзийклмнопрстуфхцчшщъыьэюя№ёђѓєѕіїјљњќ§џџџ§ўџSep 21 22:26:33 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2967.4682894251 1.40E-003 2 -2967.5149198223 2.97E-004 3 -2967.5154119290 1.05E-004 4 -2967.5154639970 3.68E-005 5 -2967.5154716240 6.05E-006 6 -2967.5154719751 2.10E-006 7 -2967.5154720198 7.10E-007 8 -2967.5154720149 2.63E-007 9 -2967.5154720417 6.56E-008 Convergence criterion met --------------------------------------- SCF time: CPU 50.64 s wall 58604.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:27:33 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.153851 2 C -0.465202 3 H 0.151170 4 H 0.152532 5 C -0.404988 6 H 0.154777 7 C -0.268987 8 H 0.147862 9 H 0.150573 10 C -0.313646 11 H 0.162326 12 H 0.127568 13 C -0.471825 14 H 0.156552 15 H 0.159889 16 H 0.163524 17 Mg 0.647361 18 Br -0.403337 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.8491 Y -2.7429 Z 0.0769 Tot 2.8723 Quadrupole Moments (Debye-Ang) XX -65.3246 XY -7.9482 YY -87.2938 XZ 1.0302 YZ 4.6202 ZZ -62.1461 Traceless Quadrupole Moments (Debye-Ang) QXX 18.7906 QYY -47.1169 QZZ 28.3262 QXY -23.8447 QXZ 3.0907 QYZ 13.8606 Octapole Moments (Debye-Ang^2) XXX -145.4445 XXY -106.9241 XYY -102.0639 YYY -390.6004 XXZ 22.8276 XYZ 10.4988 YYZ 47.9232 XZZ -47.4700 YZZ -91.6565 ZZZ 65.3975 Traceless Octapole Moments (Debye-Ang^2) XXX 473.1378 YYY -556.3771 ZZZ -244.3728 XXY 163.689 XXZ -66.0310 XYY -646.0234 XYZ 157.4820 XZZ 172.8856 YYZ 310.4038 YZZ 392.6962 Hexadecapole Moments (Debye-Ang^3) XXXX -1459.2588 XXXY -575.9356 XXYY -771.6622 XYYY -778.8166 YYYY -3013.5430 XXXZ 138.8307 XXYZ 118.6285 XYYZ 98.7827 YYYZ 402.6565 XXZZ -286.4843 XYZZ -186.7410 YYZZ -487.9852 XZZZ 131.6361 YZZZ 290.1280 ZZZZ -261.5053 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 2905.1679 XXXY 8893.9564 XXXZ -2039.0016 XXYY -2645.3030 XXYZ 286.7208 XXZZ -259.8649 XYYY -12408.5531 XYYZ 4833.4392 XYZZ 3514.5966 XZZZ -2794.4376 YYYY -2274.0197 YYYZ 5771.1074 YYZZ 4919.3228 YZZZ -6057.8282 ZZZZ -4659.4579 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:27:33 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:27:34 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 0.0017975 0.0063333 -0.0003297 C 2 0.0013050 -0.0020177 0.0043529 H 3 -0.0013270 -0.0026863 -0.0083587 H 4 -0.0016068 -0.0013360 0.0022802 C 5 -0.0007253 -0.0039250 0.0030959 H 6 0.0007420 0.0013024 0.0007013 C 7 -0.0000304 -0.0001112 -0.0003217 H 8 0.0010487 0.0005366 0.0026069 H 9 -0.0002415 -0.0026176 0.0000800 C 10 -0.0008526 -0.0026675 0.0027962 H 11 0.0002478 -0.0014898 -0.0103443 H 12 0.0014783 0.0094386 0.0007947 C 13 0.0065464 0.0060915 -0.0060058 H 14 0.0003749 0.0029523 0.0193135 H 15 -0.0032533 -0.0191222 -0.0028616 H 16 -0.0055866 0.0067659 -0.0065716 Mg 17 -0.0010269 -0.0018277 -0.0010021 Br 18 0.0011098 0.0043806 -0.0002263 E(HF) = -2967.5154720 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:16.6 Fast HF Program Wall Time: 000:00:18.9 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0017975 0.0013050 -0.0013270 -0.0016068 -0.0007253 0.0007420 2 0.0063333 -0.0020177 -0.0026863 -0.0013360 -0.0039250 0.0013024 3 -0.0003297 0.0043529 -0.0083587 0.0022802 0.0030959 0.0007013 7 8 9 10 11 12 1 -0.0000304 0.0010487 -0.0002415 -0.0008526 0.0002478 0.0014783 2 -0.0001112 0.0005366 -0.0026176 -0.0026675 -0.0014898 0.0094386 3 -0.0003217 0.0026069 0.0000800 0.0027962 -0.0103443 0.0007947 13 14 15 16 17 18 1 0.0065464 0.0003749 -0.0032533 -0.0055866 -0.0010269 0.0011098 2 0.0060915 0.0029523 -0.0191222 0.0067659 -0.0018277 0.0043806 3 -0.0060058 0.0193135 -0.0028616 -0.0065716 -0.0010021 -0.0002263 Max gradient component = 1.931E-002 RMS gradient = 5.173E-003 Gradient time: CPU 17.03 s wall 19498.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:27:53 2005 # ##################################################### ##################################################### # Entering fldman.exe on Wed Sep 21 22:27:54 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Wed Sep 21 22:27:54 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.20E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Sep 21 22:27:55 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2967.6095489837 5.18E-003 2 -2967.5106284754 2.76E-004 3 -2967.5109791713 1.19E-004 4 -2967.5110147196 3.59E-005 5 -2967.5110201895 9.62E-006 6 -2967.5110209957 2.61E-006 7 -2967.5110210821 1.13E-006 8 -2967.5110210864 2.89E-007 9 -2967.5110210877 1.01E-007 10 -2967.5110211569 3.14E-008 Convergence criterion met --------------------------------------- SCF time: CPU 56.45 s wall 66205.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:29:02 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.151958 2 C -0.464406 3 H 0.152124 4 H 0.149380 5 C -0.397406 6 H 0.145494 7 C -0.269557 8 H 0.147264 9 H 0.148043 10 C -0.319862 11 H 0.161583 12 H 0.130088 13 C -0.477600 14 H 0.161625 15 H 0.164867 16 H 0.162539 17 Mg 0.581862 18 Br -0.327997 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.6331 Y -1.9103 Z -0.2247 Tot 2.0250 Quadrupole Moments (Debye-Ang) XX -64.2540 XY -5.8984 YY -82.3478 XZ 0.2482 YZ 3.2486 ZZ -61.4113 Traceless Quadrupole Moments (Debye-Ang) QXX 15.2511 QYY -39.0304 QZZ 23.7793 QXY -17.6951 QXZ 0.7446 QYZ 9.7457 Octapole Moments (Debye-Ang^2) XXX -142.1269 XXY -99.4263 XYY -90.8456 YYY -359.0446 XXZ 21.1915 XYZ 7.6396 YYZ 42.0380 XZZ -45.8189 YZZ -87.3484 ZZZ 63.0996 Traceless Octapole Moments (Debye-Ang^2) XXX 377.2194 YYY -473.2954 ZZZ -190.4680 XXY 146.069 XXZ -61.1145 XYY -526.3104 XYZ 114.5933 XZZ 149.0910 YYZ 251.5825 YZZ 327.2325 Hexadecapole Moments (Debye-Ang^3) XXXX -1422.8676 XXXY -538.7071 XXYY -723.1320 XYYY -704.1534 YYYY -2783.5853 XXXZ 128.9784 XXYZ 108.5956 XYYZ 85.5950 YYYZ 366.7436 XXZZ -278.6922 XYZZ -174.9474 YYZZ -459.6335 XZZZ 124.9404 YZZZ 274.7459 ZZZZ -252.9012 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 2380.7424 XXXY 7237.1045 XXXZ -1735.3905 XXYY -2210.0323 XXYZ 162.4453 XXZZ -170.7101 XYYY -10134.7493 XYYZ 3894.7707 XYZZ 2897.6447 XZZZ -2159.3802 YYYY -1745.3090 YYYZ 4787.8178 YYZZ 3955.3413 YZZZ -4950.2631 ZZZZ -3784.6312 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:29:03 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:29:04 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 0.0023936 0.0112981 -0.0007383 C 2 0.0011515 -0.0046228 0.0091394 H 3 -0.0019848 -0.0045160 -0.0136727 H 4 -0.0017257 -0.0013289 0.0031057 C 5 -0.0022274 -0.0131369 0.0117982 H 6 0.0015351 0.0037950 -0.0045110 C 7 -0.0005616 -0.0025270 0.0009738 H 8 0.0005067 -0.0006041 -0.0029978 H 9 0.0003030 0.0043675 0.0001856 C 10 -0.0024180 -0.0030986 -0.0010508 H 11 -0.0000359 0.0012774 0.0045681 H 12 -0.0014143 -0.0039338 0.0003607 C 13 -0.0023040 -0.0057033 0.0062232 H 14 -0.0002199 -0.0028521 -0.0144378 H 15 0.0036459 0.0156707 0.0017958 H 16 0.0021610 -0.0025551 0.0036237 Mg 17 0.0078912 0.0421570 -0.0087249 Br 18 -0.0066963 -0.0336870 0.0043592 E(HF) = -2967.5110212 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:17.5 Fast HF Program Wall Time: 000:00:19.5 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0023936 0.0011515 -0.0019848 -0.0017257 -0.0022274 0.0015351 2 0.0112981 -0.0046228 -0.0045160 -0.0013289 -0.0131369 0.0037950 3 -0.0007383 0.0091394 -0.0136727 0.0031057 0.0117982 -0.0045110 7 8 9 10 11 12 1 -0.0005616 0.0005067 0.0003030 -0.0024180 -0.0000359 -0.0014143 2 -0.0025270 -0.0006041 0.0043675 -0.0030986 0.0012774 -0.0039338 3 0.0009738 -0.0029978 0.0001856 -0.0010508 0.0045681 0.0003607 13 14 15 16 17 18 1 -0.0023040 -0.0002199 0.0036459 0.0021610 0.0078912 -0.0066963 2 -0.0057033 -0.0028521 0.0156707 -0.0025551 0.0421570 -0.0336870 3 0.0062232 -0.0144378 0.0017958 0.0036237 -0.0087249 0.0043592 Max gradient component = 4.216E-002 RMS gradient = 9.236E-003 Gradient time: CPU 17.98 s wall 20239.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:29:24 2005 # ##################################################### ##################################################### # Entering fldman.exe on Wed Sep 21 22:29:25 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Wed Sep 21 22:29:26 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.21E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Sep 21 22:29:26 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2967.4527139667 5.35E-003 2 -2967.5158600399 3.21E-004 3 -2967.5163470131 1.42E-004 4 -2967.5164000822 4.52E-005 5 -2967.5164099883 1.30E-005 6 -2967.5164116547 3.09E-006 7 -2967.5164117782 1.27E-006 8 -2967.5164118096 3.98E-007 9 -2967.5164118212 1.13E-007 10 -2967.5164117786 3.57E-008 Convergence criterion met --------------------------------------- SCF time: CPU 57.24 s wall 66675.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:30:34 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.151370 2 C -0.463459 3 H 0.146529 4 H 0.152186 5 C -0.403565 6 H 0.158652 7 C -0.272060 8 H 0.144787 9 H 0.148034 10 C -0.318657 11 H 0.163842 12 H 0.129463 13 C -0.477992 14 H 0.161462 15 H 0.165997 16 H 0.165276 17 Mg 0.651709 18 Br -0.403575 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.7828 Y -2.7205 Z 0.2879 Tot 2.8455 Quadrupole Moments (Debye-Ang) XX -64.7300 XY -7.5283 YY -87.2131 XZ 1.1889 YZ 5.1302 ZZ -62.4165 Traceless Quadrupole Moments (Debye-Ang) QXX 20.1696 QYY -47.2796 QZZ 27.1100 QXY -22.5848 QXZ 3.5668 QYZ 15.3906 Octapole Moments (Debye-Ang^2) XXX -146.5436 XXY -105.8580 XYY -101.5630 YYY -390.7422 XXZ 23.1177 XYZ 10.8975 YYZ 48.2797 XZZ -47.9320 YZZ -92.1851 ZZZ 65.3039 Traceless Octapole Moments (Debye-Ang^2) XXX 466.1934 YYY -562.0652 ZZZ -250.7534 XXY 178.483 XXZ -63.3380 XYY -635.3292 XYZ 163.4619 XZZ 169.1358 YYZ 314.0914 YZZ 383.5798 Hexadecapole Moments (Debye-Ang^3) XXXX -1439.0900 XXXY -566.1356 XXYY -767.8314 XYYY -772.0155 YYYY -3014.6031 XXXZ 135.6001 XXYZ 118.6565 XYYZ 97.5526 YYYZ 400.8999 XXZZ -284.2119 XYZZ -185.3759 YYZZ -487.6507 XZZZ 130.6945 YZZZ 289.8503 ZZZZ -260.0637 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 2959.2438 XXXY 9114.4747 XXXZ -2135.1160 XXYY -2583.4584 XXYZ 330.5891 XXZZ -375.7854 XYYY -12502.9102 XYYZ 4785.3190 XYZZ 3388.4355 XZZZ -2650.2031 YYYY -2363.9549 YYYZ 5709.4515 YYZZ 4947.4133 YZZZ -6040.0406 ZZZZ -4571.6279 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:30:34 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:30:35 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 -0.0020921 -0.0066718 0.0003939 C 2 -0.0013335 0.0038299 -0.0055038 H 3 0.0017833 0.0025098 0.0092726 H 4 0.0014309 0.0007078 -0.0019016 C 5 0.0010265 0.0012331 -0.0059628 H 6 -0.0004605 0.0003047 0.0018247 C 7 0.0020379 0.0034282 -0.0051557 H 8 -0.0001408 0.0017946 0.0082709 H 9 -0.0012262 -0.0083308 -0.0006566 C 10 0.0008093 0.0018175 -0.0001596 H 11 -0.0006621 -0.0003598 0.0006023 H 12 -0.0001581 0.0010844 -0.0001411 C 13 -0.0072489 -0.0065189 0.0051158 H 14 -0.0001888 -0.0026970 -0.0135001 H 15 0.0010271 0.0132400 0.0015550 H 16 0.0054495 -0.0046110 0.0055885 Mg 17 -0.0009648 -0.0053631 0.0011643 Br 18 0.0009111 0.0046023 -0.0008067 E(HF) = -2967.5164118 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:16.7 Fast HF Program Wall Time: 000:00:19.4 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0020921 -0.0013335 0.0017833 0.0014309 0.0010265 -0.0004605 2 -0.0066718 0.0038299 0.0025098 0.0007078 0.0012331 0.0003047 3 0.0003939 -0.0055038 0.0092726 -0.0019016 -0.0059628 0.0018247 7 8 9 10 11 12 1 0.0020379 -0.0001408 -0.0012262 0.0008093 -0.0006621 -0.0001581 2 0.0034282 0.0017946 -0.0083308 0.0018175 -0.0003598 0.0010844 3 -0.0051557 0.0082709 -0.0006566 -0.0001596 0.0006023 -0.0001411 13 14 15 16 17 18 1 -0.0072489 -0.0001888 0.0010271 0.0054495 -0.0009648 0.0009111 2 -0.0065189 -0.0026970 0.0132400 -0.0046110 -0.0053631 0.0046023 3 0.0051158 -0.0135001 0.0015550 0.0055885 0.0011643 -0.0008067 Max gradient component = 1.350E-002 RMS gradient = 4.423E-003 Gradient time: CPU 17.21 s wall 19978.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:30:55 2005 # ##################################################### ##################################################### # Entering fldman.exe on Wed Sep 21 22:30:55 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Wed Sep 21 22:30:56 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.21E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Sep 21 22:30:57 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2967.5076987048 2.12E-003 2 -2967.5096759996 3.68E-004 3 -2967.5103299846 1.28E-004 4 -2967.5103993241 4.76E-005 5 -2967.5104109539 9.23E-006 6 -2967.5104115914 3.00E-006 7 -2967.5104116655 7.86E-007 8 -2967.5104116804 2.45E-007 9 -2967.5104117077 6.98E-008 Convergence criterion met --------------------------------------- SCF time: CPU 51.83 s wall 61057.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:31:59 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.153121 2 C -0.465053 3 H 0.147365 4 H 0.153717 5 C -0.411448 6 H 0.155571 7 C -0.273090 8 H 0.151216 9 H 0.156764 10 C -0.310911 11 H 0.168372 12 H 0.134618 13 C -0.474258 14 H 0.151384 15 H 0.154142 16 H 0.162681 17 Mg 0.653061 18 Br -0.407252 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.6648 Y -2.7375 Z 0.3272 Tot 2.8360 Quadrupole Moments (Debye-Ang) XX -65.0088 XY -7.7397 YY -87.3979 XZ 1.4455 YZ 5.0871 ZZ -62.4621 Traceless Quadrupole Moments (Debye-Ang) QXX 19.8423 QYY -47.3249 QZZ 27.4825 QXY -23.2190 QXZ 4.3365 QYZ 15.2614 Octapole Moments (Debye-Ang^2) XXX -143.6027 XXY -105.8467 XYY -102.0892 YYY -393.4613 XXZ 21.8579 XYZ 10.8012 YYZ 47.1187 XZZ -47.7207 YZZ -92.2486 ZZZ 63.4840 Traceless Octapole Moments (Debye-Ang^2) XXX 486.6732 YYY -577.9107 ZZZ -239.8857 XXY 186.967 XXZ -69.5130 XYY -651.1007 XYZ 162.0184 XZZ 164.4276 YYZ 309.3987 YZZ 390.9410 Hexadecapole Moments (Debye-Ang^3) XXXX -1455.6905 XXXY -573.8264 XXYY -772.6779 XYYY -781.6031 YYYY -3036.3470 XXXZ 135.4439 XXYZ 115.7669 XYYZ 96.4090 YYYZ 391.2004 XXZZ -284.8008 XYZZ -186.3987 YYZZ -487.1166 XZZZ 127.4104 YZZZ 281.9901 ZZZZ -252.6332 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 2832.9793 XXXY 9130.4967 XXXZ -1945.2377 XXYY -2493.1061 XXYZ 336.0174 XXZZ -339.8731 XYYY -12686.0606 XYYZ 4733.9904 XYZZ 3555.5639 XZZZ -2788.7527 YYYY -2668.4468 YYYZ 5617.5120 YYZZ 5161.5529 YZZZ -5953.5294 ZZZZ -4821.6797 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:31:59 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:31:59 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 -0.0002867 -0.0032394 0.0003646 C 2 0.0010452 0.0003120 -0.0014355 H 3 0.0007266 0.0015437 0.0026209 H 4 -0.0000710 0.0000488 -0.0003502 C 5 -0.0019903 0.0020877 0.0023451 H 6 -0.0005154 -0.0006092 -0.0008704 C 7 -0.0051686 -0.0115537 0.0157444 H 8 -0.0022604 -0.0079728 -0.0304998 H 9 0.0029033 0.0259812 0.0002528 C 10 0.0034243 0.0095750 -0.0081793 H 11 0.0016070 0.0047765 0.0231183 H 12 -0.0016397 -0.0222051 -0.0014633 C 13 0.0146615 0.0162074 -0.0138154 H 14 0.0027674 0.0037334 0.0272757 H 15 -0.0037148 -0.0281926 -0.0063552 H 16 -0.0109450 0.0103457 -0.0099144 Mg 17 -0.0016679 -0.0067844 0.0022878 Br 18 0.0011245 0.0059459 -0.0011261 E(HF) = -2967.5104117 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:16.8 Fast HF Program Wall Time: 000:00:18.6 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0002867 0.0010452 0.0007266 -0.0000710 -0.0019903 -0.0005154 2 -0.0032394 0.0003120 0.0015437 0.0000488 0.0020877 -0.0006092 3 0.0003646 -0.0014355 0.0026209 -0.0003502 0.0023451 -0.0008704 7 8 9 10 11 12 1 -0.0051686 -0.0022604 0.0029033 0.0034243 0.0016070 -0.0016397 2 -0.0115537 -0.0079728 0.0259812 0.0095750 0.0047765 -0.0222051 3 0.0157444 -0.0304998 0.0002528 -0.0081793 0.0231183 -0.0014633 13 14 15 16 17 18 1 0.0146615 0.0027674 -0.0037148 -0.0109450 -0.0016679 0.0011245 2 0.0162074 0.0037334 -0.0281926 0.0103457 -0.0067844 0.0059459 3 -0.0138154 0.0272757 -0.0063552 -0.0099144 0.0022878 -0.0011261 Max gradient component = 3.050E-002 RMS gradient = 1.059E-002 Gradient time: CPU 17.32 s wall 19187.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:32:19 2005 # ##################################################### ##################################################### # Entering fldman.exe on Wed Sep 21 22:32:19 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Wed Sep 21 22:32:20 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.21E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Sep 21 22:32:20 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2967.5055212021 1.69E-003 2 -2967.5166749689 2.45E-004 3 -2967.5169609415 8.49E-005 4 -2967.5169916378 3.36E-005 5 -2967.5169971893 7.28E-006 6 -2967.5169975493 1.95E-006 7 -2967.5169975497 5.84E-007 8 -2967.5169975468 2.14E-007 9 -2967.5169975316 6.07E-008 Convergence criterion met --------------------------------------- SCF time: CPU 50.11 s wall 55489.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:33:17 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.154403 2 C -0.465419 3 H 0.149601 4 H 0.152632 5 C -0.408013 6 H 0.155312 7 C -0.269703 8 H 0.147944 9 H 0.151914 10 C -0.314759 11 H 0.161466 12 H 0.127153 13 C -0.474453 14 H 0.158347 15 H 0.162554 16 H 0.164506 17 Mg 0.643817 18 Br -0.397301 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.7161 Y -2.7080 Z 0.1273 Tot 2.8039 Quadrupole Moments (Debye-Ang) XX -64.7034 XY -7.4896 YY -86.9370 XZ 0.8474 YZ 4.3416 ZZ -62.0865 Traceless Quadrupole Moments (Debye-Ang) QXX 19.6166 QYY -47.0841 QZZ 27.4675 QXY -22.4687 QXZ 2.5421 QYZ 13.0248 Octapole Moments (Debye-Ang^2) XXX -144.7872 XXY -105.4364 XYY -100.7470 YYY -388.4108 XXZ 21.2582 XYZ 9.5145 YYZ 44.7338 XZZ -47.1423 YZZ -90.7290 ZZZ 61.5643 Traceless Octapole Moments (Debye-Ang^2) XXX 462.2798 YYY -564.9766 ZZZ -224.5416 XXY 172.181 XXZ -63.7960 XYY -633.1751 XYZ 142.7178 XZZ 170.8953 YYZ 288.3376 YZZ 392.7935 Hexadecapole Moments (Debye-Ang^3) XXXX -1445.9172 XXXY -568.2468 XXYY -765.3738 XYYY -770.4038 YYYY -2993.6213 XXXZ 128.2750 XXYZ 110.2651 XYYZ 91.0642 YYYZ 374.7709 XXZZ -281.6939 XYZZ -183.5807 YYZZ -479.6036 XZZZ 122.7672 YZZZ 271.0170 ZZZZ -246.0274 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 2897.1556 XXXY 8834.4906 XXXZ -1925.9131 XXYY -2607.2185 XXYZ 237.2937 XXZZ -289.9372 XYYY -12391.9865 XYYZ 4430.1477 XYZZ 3557.4959 XZZZ -2504.2346 YYYY -2506.5297 YYYZ 5329.3262 YYZZ 5113.7482 YZZZ -5566.6199 ZZZZ -4823.8110 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:33:17 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:33:18 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 0.0015137 0.0042418 0.0000926 C 2 0.0009456 -0.0032568 0.0038938 H 3 -0.0011204 -0.0014575 -0.0063542 H 4 -0.0009368 -0.0005088 0.0013173 C 5 -0.0012642 0.0008980 0.0020950 H 6 0.0005414 -0.0000351 -0.0003088 C 7 -0.0012302 -0.0008886 0.0021122 H 8 0.0000190 -0.0011297 -0.0040896 H 9 0.0004719 0.0053080 0.0001686 C 10 -0.0003366 -0.0080922 0.0070732 H 11 0.0006747 -0.0014512 -0.0096564 H 12 0.0014771 0.0067522 0.0016853 C 13 0.0021539 0.0014313 -0.0023830 H 14 -0.0002445 0.0012397 0.0065479 H 15 -0.0006143 -0.0052740 -0.0003861 H 16 -0.0020068 0.0025688 -0.0020106 Mg 17 -0.0004303 -0.0025167 0.0003322 Br 18 0.0003866 0.0021708 -0.0001295 E(HF) = -2967.5169975 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:16.6 Fast HF Program Wall Time: 000:00:18.5 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0015137 0.0009456 -0.0011204 -0.0009368 -0.0012642 0.0005414 2 0.0042418 -0.0032568 -0.0014575 -0.0005088 0.0008980 -0.0000351 3 0.0000926 0.0038938 -0.0063542 0.0013173 0.0020950 -0.0003088 7 8 9 10 11 12 1 -0.0012302 0.0000190 0.0004719 -0.0003366 0.0006747 0.0014771 2 -0.0008886 -0.0011297 0.0053080 -0.0080922 -0.0014512 0.0067522 3 0.0021122 -0.0040896 0.0001686 0.0070732 -0.0096564 0.0016853 13 14 15 16 17 18 1 0.0021539 -0.0002445 -0.0006143 -0.0020068 -0.0004303 0.0003866 2 0.0014313 0.0012397 -0.0052740 0.0025688 -0.0025167 0.0021708 3 -0.0023830 0.0065479 -0.0003861 -0.0020106 0.0003322 -0.0001295 Max gradient component = 9.656E-003 RMS gradient = 3.125E-003 Gradient time: CPU 17.04 s wall 19037.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:33:37 2005 # ##################################################### ##################################################### # Entering fldman.exe on Wed Sep 21 22:33:37 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Wed Sep 21 22:33:38 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.20E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Sep 21 22:33:38 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2967.5099270169 2.01E-003 2 -2967.5126752083 3.53E-004 3 -2967.5132330046 1.32E-004 4 -2967.5132998510 4.22E-005 5 -2967.5133103211 9.64E-006 6 -2967.5133109008 2.56E-006 7 -2967.5133109338 8.83E-007 8 -2967.5133109214 2.09E-007 9 -2967.5133109220 6.67E-008 Convergence criterion met --------------------------------------- SCF time: CPU 51.16 s wall 57903.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:34:37 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.149734 2 C -0.461270 3 H 0.145323 4 H 0.150964 5 C -0.398327 6 H 0.158587 7 C -0.276570 8 H 0.138831 9 H 0.140687 10 C -0.312600 11 H 0.169224 12 H 0.134401 13 C -0.479468 14 H 0.160739 15 H 0.164742 16 H 0.162025 17 Mg 0.634177 18 Br -0.381199 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.6936 Y -2.4131 Z 0.1487 Tot 2.5152 Quadrupole Moments (Debye-Ang) XX -64.7136 XY -6.9836 YY -85.7489 XZ 1.1133 YZ 4.7041 ZZ -62.2656 Traceless Quadrupole Moments (Debye-Ang) QXX 18.5873 QYY -44.5185 QZZ 25.9313 QXY -20.9508 QXZ 3.3398 QYZ 14.1122 Octapole Moments (Debye-Ang^2) XXX -145.4951 XXY -103.8973 XYY -98.8053 YYY -381.9787 XXZ 21.6602 XYZ 9.9553 YYZ 45.0836 XZZ -47.5945 YZZ -90.9788 ZZZ 62.9257 Traceless Octapole Moments (Debye-Ang^2) XXX 444.6276 YYY -537.9868 ZZZ -223.1403 XXY 172.109 XXZ -64.1051 XYY -606.3952 XYZ 149.3297 XZZ 161.7676 YYZ 287.2455 YZZ 365.8820 Hexadecapole Moments (Debye-Ang^3) XXXX -1441.7485 XXXY -559.3965 XXYY -756.5051 XYYY -755.1287 YYYY -2953.5823 XXXZ 131.2177 XXYZ 113.0398 XYYZ 91.8730 YYYZ 380.8805 XXZZ -282.6416 XYZZ -182.8372 YYZZ -478.2061 XZZZ 126.2234 YZZZ 278.5192 ZZZZ -252.5184 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 2753.9879 XXXY 8644.6756 XXXZ -1941.2775 XXYY -2442.8719 XXYZ 290.3706 XXZZ -311.1160 XYYY -11907.2005 XYYZ 4406.9531 XYZZ 3262.5248 XZZZ -2465.6756 YYYY -2322.7226 YYYZ 5256.0435 YYZZ 4765.5945 YZZZ -5546.4141 ZZZZ -4454.4785 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:34:37 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:34:38 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 -0.0033302 -0.0108615 0.0001490 C 2 -0.0021653 0.0069901 -0.0090963 H 3 0.0021878 0.0031578 0.0156307 H 4 0.0024288 0.0014271 -0.0033835 C 5 0.0031180 0.0001058 -0.0085398 H 6 -0.0005441 0.0000581 0.0011499 C 7 0.0036852 0.0151263 -0.0146415 H 8 -0.0003293 0.0042619 0.0230274 H 9 -0.0031287 -0.0202391 -0.0031969 C 10 -0.0005948 0.0143654 -0.0188788 H 11 -0.0011673 0.0054460 0.0246000 H 12 -0.0024228 -0.0194693 -0.0017393 C 13 -0.0018434 -0.0054608 0.0053369 H 14 0.0015016 -0.0027344 -0.0133863 H 15 0.0011695 0.0099808 0.0008005 H 16 0.0016819 -0.0015747 0.0020340 Mg 17 0.0005205 0.0036491 -0.0003225 Br 18 -0.0007676 -0.0042284 0.0004566 E(HF) = -2967.5133109 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:16.5 Fast HF Program Wall Time: 000:00:18.1 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0033302 -0.0021653 0.0021878 0.0024288 0.0031180 -0.0005441 2 -0.0108615 0.0069901 0.0031578 0.0014271 0.0001058 0.0000581 3 0.0001490 -0.0090963 0.0156307 -0.0033835 -0.0085398 0.0011499 7 8 9 10 11 12 1 0.0036852 -0.0003293 -0.0031287 -0.0005948 -0.0011673 -0.0024228 2 0.0151263 0.0042619 -0.0202391 0.0143654 0.0054460 -0.0194693 3 -0.0146415 0.0230274 -0.0031969 -0.0188788 0.0246000 -0.0017393 13 14 15 16 17 18 1 -0.0018434 0.0015016 0.0011695 0.0016819 0.0005205 -0.0007676 2 -0.0054608 -0.0027344 0.0099808 -0.0015747 0.0036491 -0.0042284 3 0.0053369 -0.0133863 0.0008005 0.0020340 -0.0003225 0.0004566 Max gradient component = 2.460E-002 RMS gradient = 8.654E-003 Gradient time: CPU 16.92 s wall 18626.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:34:57 2005 # ##################################################### ##################################################### # Entering fldman.exe on Wed Sep 21 22:34:57 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Wed Sep 21 22:34:58 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.20E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Sep 21 22:34:58 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2967.5212327311 1.34E-003 2 -2967.5172409964 2.30E-004 3 -2967.5174589531 8.37E-005 4 -2967.5174837553 2.48E-005 5 -2967.5174875497 6.54E-006 6 -2967.5174878613 1.54E-006 7 -2967.5174878702 6.00E-007 8 -2967.5174878535 1.59E-007 9 -2967.5174878217 5.44E-008 Convergence criterion met --------------------------------------- SCF time: CPU 50.18 s wall 57582.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:35:57 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.152071 2 C -0.463184 3 H 0.147312 4 H 0.151455 5 C -0.405555 6 H 0.156092 7 C -0.272215 8 H 0.146684 9 H 0.151125 10 C -0.316640 11 H 0.163840 12 H 0.128967 13 C -0.476559 14 H 0.159466 15 H 0.163523 16 H 0.164407 17 Mg 0.640102 18 Br -0.390888 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.7362 Y -2.5929 Z 0.2064 Tot 2.7032 Quadrupole Moments (Debye-Ang) XX -64.7372 XY -7.2591 YY -86.3546 XZ 1.0308 YZ 4.5654 ZZ -62.2151 Traceless Quadrupole Moments (Debye-Ang) QXX 19.0953 QYY -45.7569 QZZ 26.6616 QXY -21.7772 QXZ 3.0925 QYZ 13.6963 Octapole Moments (Debye-Ang^2) XXX -145.3271 XXY -104.5639 XYY -99.7741 YYY -385.0353 XXZ 21.5001 XYZ 9.7924 YYZ 44.8837 XZZ -47.3999 YZZ -90.7603 ZZZ 62.0545 Traceless Octapole Moments (Debye-Ang^2) XXX 452.6034 YYY -552.2933 ZZZ -225.1276 XXY 172.617 XXZ -62.8135 XYY -619.1083 XYZ 146.8857 XZZ 166.5049 YYZ 287.9411 YZZ 379.6736 Hexadecapole Moments (Debye-Ang^3) XXXX -1441.9086 XXXY -561.9384 XXYY -760.3187 XYYY -760.9271 YYYY -2969.8533 XXXZ 128.9813 XXYZ 111.2235 XYYZ 90.9636 YYYZ 375.6868 XXZZ -281.7953 XYZZ -182.6331 YYZZ -477.9308 XZZZ 123.8085 YZZZ 273.3137 ZZZZ -247.9571 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 2863.3488 XXXY 8743.9063 XXXZ -1925.8677 XXYY -2551.0054 XXYZ 279.8114 XXZZ -312.3434 XYYY -12149.9096 XYYZ 4394.8817 XYZZ 3406.0032 XZZZ -2469.0139 YYYY -2403.6267 YYYZ 5251.1497 YYZZ 4954.6322 YZZZ -5530.9611 ZZZZ -4642.2887 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:35:57 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:35:58 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 -0.0012616 -0.0032991 0.0002134 C 2 -0.0012460 0.0014888 -0.0029499 H 3 0.0005387 0.0014672 0.0047784 H 4 0.0011825 0.0009446 -0.0015034 C 5 0.0015663 0.0009242 -0.0011693 H 6 -0.0004117 -0.0002722 0.0001358 C 7 0.0001877 -0.0035806 0.0028121 H 8 0.0000213 -0.0004176 -0.0028504 H 9 0.0005080 0.0017407 0.0004976 C 10 -0.0013126 0.0005983 0.0004760 H 11 -0.0002370 -0.0000425 0.0003851 H 12 -0.0006232 -0.0002314 -0.0000749 C 13 -0.0010060 -0.0002131 0.0008144 H 14 0.0001883 -0.0007675 -0.0034007 H 15 0.0003974 0.0034383 0.0000423 H 16 0.0015354 -0.0014186 0.0013710 Mg 17 0.0000279 0.0000395 0.0004481 Br 18 -0.0000555 -0.0003991 -0.0000255 E(HF) = -2967.5174878 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:16.8 Fast HF Program Wall Time: 000:00:18.5 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0012616 -0.0012460 0.0005387 0.0011825 0.0015663 -0.0004117 2 -0.0032991 0.0014888 0.0014672 0.0009446 0.0009242 -0.0002722 3 0.0002134 -0.0029499 0.0047784 -0.0015034 -0.0011693 0.0001358 7 8 9 10 11 12 1 0.0001877 0.0000213 0.0005080 -0.0013126 -0.0002370 -0.0006232 2 -0.0035806 -0.0004176 0.0017407 0.0005983 -0.0000425 -0.0002314 3 0.0028121 -0.0028504 0.0004976 0.0004760 0.0003851 -0.0000749 13 14 15 16 17 18 1 -0.0010060 0.0001883 0.0003974 0.0015354 0.0000279 -0.0000555 2 -0.0002131 -0.0007675 0.0034383 -0.0014186 0.0000395 -0.0003991 3 0.0008144 -0.0034007 0.0000423 0.0013710 0.0004481 -0.0000255 Max gradient component = 4.778E-003 RMS gradient = 1.539E-003 Gradient time: CPU 17.29 s wall 19127.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:36:17 2005 # ##################################################### ##################################################### # Entering fldman.exe on Wed Sep 21 22:36:17 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Wed Sep 21 22:36:18 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.21E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Sep 21 22:36:18 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2967.4972502898 1.21E-003 2 -2967.5156998765 2.35E-004 3 -2967.5160030057 7.06E-005 4 -2967.5160319925 2.42E-005 5 -2967.5160345869 4.50E-006 6 -2967.5160347285 1.12E-006 7 -2967.5160347695 3.83E-007 8 -2967.5160347689 1.37E-007 9 -2967.5160347929 4.30E-008 Convergence criterion met --------------------------------------- SCF time: CPU 51.09 s wall 60447.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:37:20 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.156028 2 C -0.466272 3 H 0.151956 4 H 0.152719 5 C -0.405616 6 H 0.154090 7 C -0.272438 8 H 0.144729 9 H 0.147969 10 C -0.311795 11 H 0.165460 12 H 0.128702 13 C -0.474468 14 H 0.157762 15 H 0.161226 16 H 0.162919 17 Mg 0.645317 18 Br -0.398288 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.7562 Y -2.6905 Z 0.0247 Tot 2.7948 Quadrupole Moments (Debye-Ang) XX -64.8777 XY -7.6005 YY -86.9989 XZ 0.8781 YZ 4.1950 ZZ -61.9964 Traceless Quadrupole Moments (Debye-Ang) QXX 19.2399 QYY -47.1238 QZZ 27.8839 QXY -22.8015 QXZ 2.6344 QYZ 12.5850 Octapole Moments (Debye-Ang^2) XXX -142.9845 XXY -105.7302 XYY -99.9868 YYY -389.7443 XXZ 20.7939 XYZ 9.2824 YYZ 44.2522 XZZ -46.5332 YZZ -90.7458 ZZZ 60.8651 Traceless Octapole Moments (Debye-Ang^2) XXX 460.7736 YYY -570.1821 ZZZ -220.2238 XXY 172.700 XXZ -65.8252 XYY -631.2891 XYZ 139.2360 XZZ 170.5155 YYZ 286.0490 YZZ 397.4742 Hexadecapole Moments (Debye-Ang^3) XXXX -1436.8344 XXXY -563.6776 XXYY -763.3463 XYYY -765.0468 YYYY -3008.5287 XXXZ 126.6540 XXYZ 109.2403 XYYZ 89.8401 YYYZ 373.6097 XXZZ -279.5930 XYZZ -181.7325 YYZZ -480.7325 XZZZ 120.2294 YZZZ 269.4800 ZZZZ -244.3013 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 2678.9522 XXXY 8784.4076 XXXZ -1853.8845 XXYY -2376.6706 XXYZ 192.4778 XXZZ -302.2816 XYYY -12359.3499 XYYZ 4382.3570 XYZZ 3574.9423 XZZZ -2528.4725 YYYY -2793.9077 YYYZ 5395.7705 YYZZ 5170.5783 YZZZ -5588.2482 ZZZZ -4868.2967 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:37:20 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:37:21 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 0.0038360 0.0121254 -0.0013196 C 2 0.0018605 -0.0055594 0.0105510 H 3 -0.0029108 -0.0051628 -0.0167138 H 4 -0.0030042 -0.0019244 0.0041637 C 5 0.0003111 0.0006444 0.0040429 H 6 0.0012852 -0.0001353 -0.0012540 C 7 -0.0001024 0.0051315 -0.0057231 H 8 0.0006003 0.0019249 0.0097734 H 9 -0.0013537 -0.0089580 -0.0008251 C 10 -0.0010590 0.0014527 -0.0019655 H 11 -0.0007876 0.0002670 0.0009896 H 12 -0.0002777 -0.0015464 -0.0005579 C 13 0.0065925 0.0041780 -0.0043665 H 14 0.0008737 0.0015966 0.0093552 H 15 -0.0011732 -0.0092426 -0.0014941 H 16 -0.0047249 0.0040765 -0.0040729 Mg 17 -0.0005868 -0.0014725 -0.0005680 Br 18 0.0006209 0.0026044 -0.0000154 E(HF) = -2967.5160348 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:17.0 Fast HF Program Wall Time: 000:00:18.5 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0038360 0.0018605 -0.0029108 -0.0030042 0.0003111 0.0012852 2 0.0121254 -0.0055594 -0.0051628 -0.0019244 0.0006444 -0.0001353 3 -0.0013196 0.0105510 -0.0167138 0.0041637 0.0040429 -0.0012540 7 8 9 10 11 12 1 -0.0001024 0.0006003 -0.0013537 -0.0010590 -0.0007876 -0.0002777 2 0.0051315 0.0019249 -0.0089580 0.0014527 0.0002670 -0.0015464 3 -0.0057231 0.0097734 -0.0008251 -0.0019655 0.0009896 -0.0005579 13 14 15 16 17 18 1 0.0065925 0.0008737 -0.0011732 -0.0047249 -0.0005868 0.0006209 2 0.0041780 0.0015966 -0.0092426 0.0040765 -0.0014725 0.0026044 3 -0.0043665 0.0093552 -0.0014941 -0.0040729 -0.0005680 -0.0000154 Max gradient component = 1.671E-002 RMS gradient = 4.815E-003 Gradient time: CPU 17.50 s wall 19027.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:37:40 2005 # ##################################################### ##################################################### # Entering fldman.exe on Wed Sep 21 22:37:40 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Wed Sep 21 22:37:41 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.20E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Sep 21 22:37:42 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2967.5259851243 9.01E-004 2 -2967.5174394249 1.50E-004 3 -2967.5175584841 4.82E-005 4 -2967.5175703978 1.81E-005 5 -2967.5175718843 3.17E-006 6 -2967.5175719536 8.63E-007 7 -2967.5175719758 2.68E-007 8 -2967.5175719991 8.51E-008 Convergence criterion met --------------------------------------- SCF time: CPU 46.57 s wall 55459.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:38:38 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.153219 2 C -0.465390 3 H 0.148856 4 H 0.152632 5 C -0.405505 6 H 0.155549 7 C -0.271375 8 H 0.146435 9 H 0.149824 10 C -0.315697 11 H 0.164018 12 H 0.129765 13 C -0.476817 14 H 0.159173 15 H 0.163143 16 H 0.164388 17 Mg 0.639869 18 Br -0.392087 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.6761 Y -2.6327 Z 0.1156 Tot 2.7206 Quadrupole Moments (Debye-Ang) XX -64.5144 XY -7.2165 YY -86.5958 XZ 0.8567 YZ 4.3645 ZZ -62.0877 Traceless Quadrupole Moments (Debye-Ang) QXX 19.6547 QYY -46.5895 QZZ 26.9348 QXY -21.6495 QXZ 2.5701 QYZ 13.0934 Octapole Moments (Debye-Ang^2) XXX -143.6693 XXY -104.6115 XYY -99.4129 YYY -386.8454 XXZ 21.0666 XYZ 9.3834 YYZ 44.3763 XZZ -46.8785 YZZ -90.7156 ZZZ 61.3286 Traceless Octapole Moments (Debye-Ang^2) XXX 454.6069 YYY -563.1289 ZZZ -221.0144 XXY 177.341 XXZ -64.3155 XYY -621.3118 XYZ 140.7503 XZZ 166.7049 YYZ 285.3299 YZZ 385.7838 Hexadecapole Moments (Debye-Ang^3) XXXX -1434.6668 XXXY -560.0548 XXYY -760.0294 XYYY -760.2568 YYYY -2984.8404 XXXZ 126.5717 XXYZ 109.6225 XYYZ 89.6844 YYYZ 373.2689 XXZZ -279.8572 XYZZ -181.6051 YYZZ -478.7276 XZZZ 121.5484 YZZZ 270.7221 ZZZZ -245.4924 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 2749.7412 XXXY 8780.5007 XXXZ -1911.1783 XXYY -2437.5053 XXYZ 216.9885 XXZZ -312.2359 XYYY -12240.7123 XYYZ 4349.7964 XYZZ 3460.2116 XZZZ -2438.6181 YYYY -2604.5324 YYYZ 5313.1228 YYZZ 5042.0377 YZZZ -5530.1113 ZZZZ -4729.8018 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:38:38 2005 # ##################################################### Calculating analytic gra      !"#$%&'()*+,-./0123456789:;<=>?@ABCDEFGHIJKLMNOPQRSTUVWXYZ[\]^_`abcdefghijklmnopr§џџџstuvwxyz{|}~€dient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:38:39 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 0.0005688 0.0015277 -0.0001352 C 2 0.0012379 -0.0005387 0.0009482 H 3 0.0002017 -0.0004009 -0.0018413 H 4 -0.0011056 -0.0007721 0.0012095 C 5 -0.0016806 -0.0001808 0.0002520 H 6 0.0000044 0.0002121 0.0001158 C 7 -0.0000114 0.0012791 -0.0016103 H 8 0.0000377 0.0001285 0.0007774 H 9 -0.0001084 -0.0005149 -0.0002273 C 10 0.0018046 0.0003608 -0.0009736 H 11 0.0002627 -0.0001232 0.0004342 H 12 0.0005388 -0.0000282 -0.0001275 C 13 -0.0016222 -0.0003271 -0.0000481 H 14 -0.0003507 0.0001041 0.0008485 H 15 -0.0004856 -0.0005801 -0.0000277 H 16 0.0006840 -0.0001753 0.0003810 Mg 17 0.0000560 -0.0000874 -0.0000460 Br 18 -0.0000319 0.0001163 0.0000703 E(HF) = -2967.5175720 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:16.8 Fast HF Program Wall Time: 000:00:19.3 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0005688 0.0012379 0.0002017 -0.0011056 -0.0016806 0.0000044 2 0.0015277 -0.0005387 -0.0004009 -0.0007721 -0.0001808 0.0002121 3 -0.0001352 0.0009482 -0.0018413 0.0012095 0.0002520 0.0001158 7 8 9 10 11 12 1 -0.0000114 0.0000377 -0.0001084 0.0018046 0.0002627 0.0005388 2 0.0012791 0.0001285 -0.0005149 0.0003608 -0.0001232 -0.0000282 3 -0.0016103 0.0007774 -0.0002273 -0.0009736 0.0004342 -0.0001275 13 14 15 16 17 18 1 -0.0016222 -0.0003507 -0.0004856 0.0006840 0.0000560 -0.0000319 2 -0.0003271 0.0001041 -0.0005801 -0.0001753 -0.0000874 0.0001163 3 -0.0000481 0.0008485 -0.0000277 0.0003810 -0.0000460 0.0000703 Max gradient component = 1.841E-003 RMS gradient = 7.477E-004 Gradient time: CPU 17.28 s wall 19988.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:38:59 2005 # ##################################################### ##################################################### # Entering fldman.exe on Wed Sep 21 22:38:59 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Wed Sep 21 22:39:00 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.20E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Sep 21 22:39:01 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2967.5034327556 8.23E-004 2 -2967.5171528155 1.65E-004 3 -2967.5173093170 5.04E-005 4 -2967.5173248669 1.76E-005 5 -2967.5173263306 3.99E-006 6 -2967.5173264196 1.06E-006 7 -2967.5173263979 2.88E-007 8 -2967.5173263561 1.08E-007 9 -2967.5173263460 2.81E-008 Convergence criterion met --------------------------------------- SCF time: CPU 50.47 s wall 60036.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:40:02 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.151560 2 C -0.461731 3 H 0.147400 4 H 0.150362 5 C -0.403926 6 H 0.155546 7 C -0.271371 8 H 0.146779 9 H 0.150864 10 C -0.315627 11 H 0.163014 12 H 0.126989 13 C -0.474478 14 H 0.159516 15 H 0.163561 16 H 0.162876 17 Mg 0.638282 18 Br -0.389616 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.7384 Y -2.5816 Z 0.2006 Tot 2.6926 Quadrupole Moments (Debye-Ang) XX -64.7803 XY -7.1064 YY -86.3214 XZ 1.0084 YZ 4.6906 ZZ -62.2509 Traceless Quadrupole Moments (Debye-Ang) QXX 19.0117 QYY -45.6117 QZZ 26.6000 QXY -21.3191 QXZ 3.0252 QYZ 14.0718 Octapole Moments (Debye-Ang^2) XXX -143.1774 XXY -103.6132 XYY -98.2889 YYY -383.7270 XXZ 22.0653 XYZ 9.9855 YYZ 46.4171 XZZ -46.8991 YZZ -90.9029 ZZZ 64.1894 Traceless Octapole Moments (Debye-Ang^2) XXX 447.6279 YYY -551.7178 ZZZ -231.2055 XXY 180.536 XXZ -67.0353 XYY -609.2374 XYZ 149.7820 XZZ 161.6094 YYZ 298.2407 YZZ 371.1862 Hexadecapole Moments (Debye-Ang^3) XXXX -1429.8326 XXXY -551.4795 XXYY -753.7795 XYYY -747.7289 YYYY -2960.3788 XXXZ 131.1294 XXYZ 114.3034 XYYZ 92.8427 YYYZ 388.1835 XXZZ -281.4203 XYZZ -180.3338 YYZZ -480.1305 XZZZ 126.2914 YZZZ 282.6858 ZZZZ -256.3106 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 2625.8556 XXXY 8674.0539 XXXZ -1993.2712 XXYY -2288.5810 XXYZ 234.5520 XXZZ -337.2746 XYYY -11932.1337 XYYZ 4494.5265 XYZZ 3258.0798 XZZZ -2501.2553 YYYY -2448.4239 YYYZ 5457.3599 YYZZ 4737.0049 YZZZ -5691.9119 ZZZZ -4399.7303 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:40:02 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:40:03 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 -0.0016656 -0.0039142 0.0004791 C 2 -0.0027588 0.0018871 -0.0035277 H 3 0.0000100 0.0016712 0.0056959 H 4 0.0028815 0.0015938 -0.0028526 C 5 0.0027210 -0.0009612 -0.0000058 H 6 0.0001222 0.0001436 -0.0003430 C 7 -0.0000797 -0.0029906 0.0022236 H 8 0.0001397 -0.0001272 -0.0005803 H 9 0.0002051 0.0005616 0.0005891 C 10 -0.0042016 -0.0035978 0.0043429 H 11 -0.0007484 -0.0005130 -0.0041930 H 12 -0.0006179 0.0029314 0.0006254 C 13 0.0051271 -0.0009868 0.0009179 H 14 0.0008996 -0.0001258 -0.0011738 H 15 0.0011042 0.0008005 -0.0000778 H 16 -0.0033660 0.0028969 -0.0019230 Mg 17 0.0003757 0.0016816 -0.0003345 Br 18 -0.0001481 -0.0009510 0.0001376 E(HF) = -2967.5173263 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:16.7 Fast HF Program Wall Time: 000:00:18.7 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0016656 -0.0027588 0.0000100 0.0028815 0.0027210 0.0001222 2 -0.0039142 0.0018871 0.0016712 0.0015938 -0.0009612 0.0001436 3 0.0004791 -0.0035277 0.0056959 -0.0028526 -0.0000058 -0.0003430 7 8 9 10 11 12 1 -0.0000797 0.0001397 0.0002051 -0.0042016 -0.0007484 -0.0006179 2 -0.0029906 -0.0001272 0.0005616 -0.0035978 -0.0005130 0.0029314 3 0.0022236 -0.0005803 0.0005891 0.0043429 -0.0041930 0.0006254 13 14 15 16 17 18 1 0.0051271 0.0008996 0.0011042 -0.0033660 0.0003757 -0.0001481 2 -0.0009868 -0.0001258 0.0008005 0.0028969 0.0016816 -0.0009510 3 0.0009179 -0.0011738 -0.0000778 -0.0019230 -0.0003345 0.0001376 Max gradient component = 5.696E-003 RMS gradient = 2.179E-003 Gradient time: CPU 17.24 s wall 19548.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:40:23 2005 # ##################################################### ##################################################### # Entering fldman.exe on Wed Sep 21 22:40:23 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Wed Sep 21 22:40:24 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.20E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Sep 21 22:40:24 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2967.5271219314 5.73E-004 2 -2967.5175582284 1.07E-004 3 -2967.5176208305 3.18E-005 4 -2967.5176271184 9.58E-006 5 -2967.5176275945 2.60E-006 6 -2967.5176276383 6.44E-007 7 -2967.5176276596 1.61E-007 8 -2967.5176276865 6.83E-008 Convergence criterion met --------------------------------------- SCF time: CPU 44.17 s wall 49110.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:41:14 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.152729 2 C -0.463853 3 H 0.148514 4 H 0.151697 5 C -0.405384 6 H 0.155497 7 C -0.271543 8 H 0.146722 9 H 0.150337 10 C -0.316541 11 H 0.163973 12 H 0.129329 13 C -0.476581 14 H 0.159231 15 H 0.163090 16 H 0.164711 17 Mg 0.639949 18 Br -0.391876 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.7251 Y -2.6082 Z 0.2020 Tot 2.7147 Quadrupole Moments (Debye-Ang) XX -64.6723 XY -7.2614 YY -86.4598 XZ 1.0400 YZ 4.6540 ZZ -62.2216 Traceless Quadrupole Moments (Debye-Ang) QXX 19.3367 QYY -46.0257 QZZ 26.6890 QXY -21.7842 QXZ 3.1201 QYZ 13.9621 Octapole Moments (Debye-Ang^2) XXX -144.5374 XXY -104.5848 XYY -99.4798 YYY -385.6954 XXZ 21.8947 XYZ 9.9614 YYZ 45.7880 XZZ -47.2848 YZZ -91.0412 ZZZ 63.0812 Traceless Octapole Moments (Debye-Ang^2) XXX 453.6573 YYY -553.5383 ZZZ -230.6570 XXY 175.191 XXZ -63.8709 XYY -618.2916 XYZ 149.4213 XZZ 164.6343 YYZ 294.5279 YZZ 378.3462 Hexadecapole Moments (Debye-Ang^3) XXXX -1437.6139 XXXY -560.4282 XXYY -759.6192 XYYY -759.4836 YYYY -2975.0973 XXXZ 130.8928 XXYZ 113.2005 XYYZ 92.6253 YYYZ 383.1558 XXZZ -281.8515 XYZZ -182.5243 YYZZ -480.1365 XZZZ 125.6061 YZZZ 278.5433 ZZZZ -251.8769 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 2797.9331 XXXY 8764.6621 XXXZ -1966.8445 XXYY -2474.3581 XXYZ 270.7086 XXZZ -323.5750 XYYY -12136.1491 XYYZ 4488.7931 XYZZ 3371.4870 XZZZ -2521.9486 YYYY -2418.6732 YYYZ 5385.3254 YYZZ 4893.0313 YZZZ -5656.0341 ZZZZ -4569.4563 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:41:14 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:41:15 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 -0.0000450 -0.0001625 0.0002540 C 2 -0.0002593 -0.0002163 0.0000517 H 3 -0.0000501 0.0002151 -0.0000364 H 4 0.0001450 0.0001967 -0.0003436 C 5 0.0000890 -0.0000260 0.0001901 H 6 0.0000910 -0.0000307 -0.0001313 C 7 0.0000843 -0.0006392 0.0006395 H 8 -0.0000008 -0.0001092 -0.0006322 H 9 0.0001549 0.0001156 0.0000298 C 10 -0.0000398 0.0005139 -0.0000560 H 11 0.0000435 -0.0000669 -0.0000572 H 12 -0.0001245 -0.0001671 -0.0001887 C 13 -0.0011540 0.0008969 -0.0003481 H 14 -0.0001884 -0.0001533 -0.0002584 H 15 -0.0000680 0.0005348 -0.0001779 H 16 0.0013377 -0.0010758 0.0009525 Mg 17 -0.0000249 0.0001968 0.0001350 Br 18 0.0000094 -0.0000229 -0.0000228 E(HF) = -2967.5176277 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:16.5 Fast HF Program Wall Time: 000:00:17.8 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0000450 -0.0002593 -0.0000501 0.0001450 0.0000890 0.0000910 2 -0.0001625 -0.0002163 0.0002151 0.0001967 -0.0000260 -0.0000307 3 0.0002540 0.0000517 -0.0000364 -0.0003436 0.0001901 -0.0001313 7 8 9 10 11 12 1 0.0000843 -0.0000008 0.0001549 -0.0000398 0.0000435 -0.0001245 2 -0.0006392 -0.0001092 0.0001156 0.0005139 -0.0000669 -0.0001671 3 0.0006395 -0.0006322 0.0000298 -0.0000560 -0.0000572 -0.0001887 13 14 15 16 17 18 1 -0.0011540 -0.0001884 -0.0000680 0.0013377 -0.0000249 0.0000094 2 0.0008969 -0.0001533 0.0005348 -0.0010758 0.0001968 -0.0000229 3 -0.0003481 -0.0002584 -0.0001779 0.0009525 0.0001350 -0.0000228 Max gradient component = 1.338E-003 RMS gradient = 4.027E-004 Gradient time: CPU 16.98 s wall 18316.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:41:33 2005 # ##################################################### ##################################################### # Entering fldman.exe on Wed Sep 21 22:41:34 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Wed Sep 21 22:41:34 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.20E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Sep 21 22:41:35 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2967.5154470593 3.38E-004 2 -2967.5176068267 4.68E-005 3 -2967.5176205327 1.52E-005 4 -2967.5176221831 5.34E-006 5 -2967.5176222988 1.21E-006 6 -2967.5176222882 3.84E-007 7 -2967.5176223067 1.12E-007 8 -2967.5176223297 3.39E-008 Convergence criterion met --------------------------------------- SCF time: CPU 43.72 s wall 50382.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:42:26 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.152818 2 C -0.464388 3 H 0.148769 4 H 0.151826 5 C -0.405692 6 H 0.155985 7 C -0.271609 8 H 0.146452 9 H 0.149988 10 C -0.315706 11 H 0.163957 12 H 0.129873 13 C -0.476389 14 H 0.159273 15 H 0.163285 16 H 0.163734 17 Mg 0.639720 18 Br -0.391895 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.6619 Y -2.6368 Z 0.0992 Tot 2.7204 Quadrupole Moments (Debye-Ang) XX -64.5021 XY -7.1587 YY -86.6046 XZ 0.8085 YZ 4.3228 ZZ -62.0645 Traceless Quadrupole Moments (Debye-Ang) QXX 19.6649 QYY -46.6425 QZZ 26.9776 QXY -21.4761 QXZ 2.4254 QYZ 12.9685 Octapole Moments (Debye-Ang^2) XXX -143.3086 XXY -104.2098 XYY -99.1830 YYY -386.3138 XXZ 20.9675 XYZ 9.2722 YYZ 44.3346 XZZ -46.7520 YZZ -90.5725 ZZZ 61.4338 Traceless Octapole Moments (Debye-Ang^2) XXX 453.5634 YYY -564.8422 ZZZ -219.1162 XXY 180.142 XXZ -65.6953 XYY -620.0149 XYZ 139.0824 XZZ 166.4516 YYZ 284.8115 YZZ 384.7010 Hexadecapole Moments (Debye-Ang^3) XXXX -1432.4266 XXXY -557.1984 XXYY -758.3260 XYYY -757.1323 YYYY -2978.7759 XXXZ 126.2349 XXYZ 109.2503 XYYZ 89.3880 YYYZ 372.9826 XXZZ -279.5121 XYZZ -180.8117 YYZZ -478.0682 XZZZ 121.4681 YZZZ 270.4997 ZZZZ -245.7917 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 2719.7630 XXXY 8775.5772 XXXZ -1914.4332 XXYY -2409.1258 XXYZ 187.7868 XXZZ -310.6372 XYYY -12217.4806 XYYZ 4329.3732 XYZZ 3441.9034 XZZZ -2414.9400 YYYY -2605.4213 YYYZ 5312.6941 YYZZ 5014.5471 YZZZ -5500.4810 ZZZZ -4703.9099 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:42:27 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:42:27 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 -0.0000309 -0.0003059 0.0000810 C 2 0.0002795 0.0002511 -0.0001949 H 3 0.0002372 0.0001505 0.0002834 H 4 -0.0001408 -0.0000502 0.0001033 C 5 -0.0007995 -0.0003160 -0.0004519 H 6 -0.0000409 0.0002130 0.0005283 C 7 -0.0000179 0.0009801 -0.0011101 H 8 -0.0000050 -0.0000825 0.0005322 H 9 -0.0000087 0.0003453 -0.0001724 C 10 0.0005661 -0.0006066 -0.0003337 H 11 0.0000874 -0.0000628 0.0003483 H 12 0.0002771 0.0000607 0.0000708 C 13 0.0005040 -0.0012034 0.0004709 H 14 0.0000011 0.0000385 0.0002901 H 15 0.0000199 -0.0002546 0.0000935 H 16 -0.0009547 0.0011661 -0.0005777 Mg 17 0.0000988 -0.0003671 -0.0000684 Br 18 -0.0000726 0.0000439 0.0001074 E(HF) = -2967.5176223 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:17.2 Fast HF Program Wall Time: 000:00:20.1 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0000309 0.0002795 0.0002372 -0.0001408 -0.0007995 -0.0000409 2 -0.0003059 0.0002511 0.0001505 -0.0000502 -0.0003160 0.0002130 3 0.0000810 -0.0001949 0.0002834 0.0001033 -0.0004519 0.0005283 7 8 9 10 11 12 1 -0.0000179 -0.0000050 -0.0000087 0.0005661 0.0000874 0.0002771 2 0.0009801 -0.0000825 0.0003453 -0.0006066 -0.0000628 0.0000607 3 -0.0011101 0.0005322 -0.0001724 -0.0003337 0.0003483 0.0000708 13 14 15 16 17 18 1 0.0005040 0.0000011 0.0000199 -0.0009547 0.0000988 -0.0000726 2 -0.0012034 0.0000385 -0.0002546 0.0011661 -0.0003671 0.0000439 3 0.0004709 0.0002901 0.0000935 -0.0005777 -0.0000684 0.0001074 Max gradient component = 1.203E-003 RMS gradient = 4.357E-004 Gradient time: CPU 17.78 s wall 20660.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:42:48 2005 # ##################################################### ##################################################### # Entering fldman.exe on Wed Sep 21 22:42:49 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Wed Sep 21 22:42:50 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.20E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Sep 21 22:42:50 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2967.5167448613 3.44E-004 2 -2967.5176214113 5.10E-005 3 -2967.5176382412 1.60E-005 4 -2967.5176402973 4.88E-006 5 -2967.5176404479 1.14E-006 6 -2967.5176404796 3.45E-007 7 -2967.5176404579 1.08E-007 8 -2967.5176404464 3.45E-008 Convergence criterion met --------------------------------------- SCF time: CPU 44.09 s wall 52044.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:43:43 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.152626 2 C -0.463973 3 H 0.148653 4 H 0.151730 5 C -0.405374 6 H 0.155528 7 C -0.271174 8 H 0.146717 9 H 0.150096 10 C -0.316267 11 H 0.163785 12 H 0.129333 13 C -0.476451 14 H 0.159298 15 H 0.163266 16 H 0.164227 17 Mg 0.639622 18 Br -0.391641 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.7214 Y -2.6081 Z 0.1986 Tot 2.7133 Quadrupole Moments (Debye-Ang) XX -64.6909 XY -7.2783 YY -86.4515 XZ 1.0367 YZ 4.6782 ZZ -62.2258 Traceless Quadrupole Moments (Debye-Ang) QXX 19.2956 QYY -45.9864 QZZ 26.6908 QXY -21.8349 QXZ 3.1101 QYZ 14.0346 Octapole Moments (Debye-Ang^2) XXX -144.7165 XXY -104.6984 XYY -99.6687 YYY -385.6237 XXZ 22.1021 XYZ 10.0486 YYZ 46.0955 XZZ -47.3823 YZZ -91.1155 ZZZ 63.5272 Traceless Octapole Moments (Debye-Ang^2) XXX 455.1602 YYY -551.4178 ZZZ -232.6149 XXY 173.832 XXZ -63.6428 XYY -619.7278 XYZ 150.7292 XZZ 164.5676 YYZ 296.2577 YZZ 377.5806 Hexadecapole Moments (Debye-Ang^3) XXXX -1440.1912 XXXY -562.2292 XXYY -760.3738 XYYY -761.2490 YYYY -2974.4292 XXXZ 132.2548 XXYZ 114.0505 XYYZ 93.4897 YYYZ 385.8950 XXZZ -282.6089 XYZZ -183.1661 YYZZ -480.7355 XZZZ 126.8861 YZZZ 280.5403 ZZZZ -253.5758 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 2824.8788 XXXY 8764.9309 XXXZ -1981.6208 XXYY -2505.4610 XXYZ 276.1172 XXZZ -319.4179 XYYY -12132.1551 XYYZ 4526.9575 XYZZ 3367.2242 XZZZ -2545.3367 YYYY -2357.2965 YYYZ 5421.4288 YYZZ 4862.7574 YZZZ -5697.5460 ZZZZ -4543.3396 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:43:44 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:43:44 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 -0.0000364 -0.0003670 0.0001091 C 2 0.0000415 0.0001357 -0.0002492 H 3 0.0001349 0.0002278 0.0003662 H 4 0.0000065 -0.0000245 -0.0000470 C 5 -0.0002641 -0.0001833 0.0000038 H 6 0.0000385 0.0000400 -0.0001799 C 7 -0.0001955 0.0002930 -0.0000163 H 8 -0.0000563 -0.0000880 -0.0000779 H 9 -0.0000055 0.0001787 -0.0001090 C 10 0.0005688 -0.0003562 0.0002052 H 11 0.0001208 -0.0001969 -0.0004975 H 12 0.0002135 0.0005305 0.0000053 C 13 -0.0004619 -0.0003701 0.0002888 H 14 -0.0001430 -0.0000364 0.0000180 H 15 -0.0000833 0.0000315 -0.0000074 H 16 0.0001624 0.0000938 0.0001614 Mg 17 -0.0000282 0.0002050 0.0000168 Br 18 -0.0000126 -0.0001136 0.0000097 E(HF) = -2967.5176404 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:16.4 Fast HF Program Wall Time: 000:00:17.7 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0000364 0.0000415 0.0001349 0.0000065 -0.0002641 0.0000385 2 -0.0003670 0.0001357 0.0002278 -0.0000245 -0.0001833 0.0000400 3 0.0001091 -0.0002492 0.0003662 -0.0000470 0.0000038 -0.0001799 7 8 9 10 11 12 1 -0.0001955 -0.0000563 -0.0000055 0.0005688 0.0001208 0.0002135 2 0.0002930 -0.0000880 0.0001787 -0.0003562 -0.0001969 0.0005305 3 -0.0000163 -0.0000779 -0.0001090 0.0002052 -0.0004975 0.0000053 13 14 15 16 17 18 1 -0.0004619 -0.0001430 -0.0000833 0.0001624 -0.0000282 -0.0000126 2 -0.0003701 -0.0000364 0.0000315 0.0000938 0.0002050 -0.0001136 3 0.0002888 0.0000180 -0.0000074 0.0001614 0.0000168 0.0000097 Max gradient component = 5.688E-004 RMS gradient = 2.136E-004 Gradient time: CPU 16.90 s wall 18466.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:44:03 2005 # ##################################################### ##################################################### # Entering fldman.exe on Wed Sep 21 22:44:03 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Wed Sep 21 22:44:04 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.20E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Sep 21 22:44:04 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2967.5198597909 1.92E-004 2 -2967.5176313525 3.10E-005 3 -2967.5176370948 9.50E-006 4 -2967.5176377383 2.92E-006 5 -2967.5176377655 6.77E-007 6 -2967.5176377591 1.90E-007 7 -2967.5176377717 6.45E-008 Convergence criterion met --------------------------------------- SCF time: CPU 38.61 s wall 43622.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:44:49 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.152803 2 C -0.463899 3 H 0.148696 4 H 0.151572 5 C -0.405699 6 H 0.155739 7 C -0.271897 8 H 0.146679 9 H 0.150314 10 C -0.316526 11 H 0.163920 12 H 0.129894 13 C -0.476430 14 H 0.159253 15 H 0.162974 16 H 0.164403 17 Mg 0.640321 18 Br -0.392115 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.7103 Y -2.6197 Z 0.1583 Tot 2.7189 Quadrupole Moments (Debye-Ang) XX -64.6420 XY -7.2632 YY -86.5147 XZ 0.9612 YZ 4.5165 ZZ -62.1545 Traceless Quadrupole Moments (Debye-Ang) QXX 19.3852 QYY -46.2329 QZZ 26.8477 QXY -21.7896 QXZ 2.8837 QYZ 13.5494 Octapole Moments (Debye-Ang^2) XXX -144.4356 XXY -104.5607 XYY -99.5804 YYY -385.9361 XXZ 21.5389 XYZ 9.7089 YYZ 45.2293 XZZ -47.1709 YZZ -90.8467 ZZZ 62.4729 Traceless Octapole Moments (Debye-Ang^2) XXX 454.1484 YYY -556.9495 ZZZ -226.0772 XXY 175.617 XXZ -64.6393 XYY -620.1456 XYZ 145.6340 XZZ 165.9972 YYZ 290.7164 YZZ 381.3298 Hexadecapole Moments (Debye-Ang^3) XXXX -1437.6593 XXXY -560.4693 XXYY -759.9152 XYYY -759.9732 YYYY -2976.0096 XXXZ 129.6212 XXYZ 111.7801 XYYZ 91.5829 YYYZ 379.3448 XXZZ -281.2956 XYZZ -182.2058 YYZZ -479.2747 XZZZ 124.3787 YZZZ 275.4771 ZZZZ -249.5360 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 2806.4965 XXXY 8769.9008 XXXZ -1941.0021 XXYY -2492.5750 XXYZ 245.0358 XXZZ -313.9215 XYYY -12178.0140 XYYZ 4432.4655 XYZZ 3408.1132 XZZZ -2491.4635 YYYY -2450.6395 YYYZ 5355.5819 YYZZ 4943.2144 YZZZ -5600.6177 ZZZZ -4629.2929 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:44:49 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:44:50 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 -0.0000799 -0.0000704 0.0001419 C 2 -0.0002974 -0.0000023 -0.0002114 H 3 -0.0000399 0.0001464 0.0001737 H 4 0.0002315 0.0001242 -0.0002374 C 5 0.0004603 0.0000992 -0.0001293 H 6 -0.0000460 -0.0000219 0.0002510 C 7 0.0002493 -0.0008247 0.0007303 H 8 0.0000303 -0.0001131 -0.0005709 H 9 0.0001064 0.0001149 0.0000743 C 10 -0.0006901 0.0007903 -0.0000840 H 11 -0.0001510 0.0000620 0.0004577 H 12 -0.0003009 -0.0006253 -0.0002355 C 13 -0.0001820 0.0008280 -0.0002718 H 14 0.0000837 -0.0001789 -0.0004474 H 15 0.0000262 0.0004199 -0.0001943 H 16 0.0006201 -0.0006363 0.0004695 Mg 17 -0.0000329 -0.0002198 0.0000619 Br 18 0.0000123 0.0001076 0.0000220 E(HF) = -2967.5176378 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:16.4 Fast HF Program Wall Time: 000:00:17.9 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0000799 -0.0002974 -0.0000399 0.0002315 0.0004603 -0.0000460 2 -0.0000704 -0.0000023 0.0001464 0.0001242 0.0000992 -0.0000219 3 0.0001419 -0.0002114 0.0001737 -0.0002374 -0.0001293 0.0002510 7 8 9 10 11 12 1 0.0002493 0.0000303 0.0001064 -0.0006901 -0.0001510 -0.0003009 2 -0.0008247 -0.0001131 0.0001149 0.0007903 0.0000620 -0.0006253 3 0.0007303 -0.0005709 0.0000743 -0.0000840 0.0004577 -0.0002355 13 14 15 16 17 18 1 -0.0001820 0.0000837 0.0000262 0.0006201 -0.0000329 0.0000123 2 0.0008280 -0.0001789 0.0004199 -0.0006363 -0.0002198 0.0001076 3 -0.0002718 -0.0004474 -0.0001943 0.0004695 0.0000619 0.0000220 Max gradient component = 8.280E-004 RMS gradient = 3.468E-004 Gradient time: CPU 16.96 s wall 18536.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:45:09 2005 # ##################################################### ##################################################### # Entering fldman.exe on Wed Sep 21 22:45:09 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Wed Sep 21 22:45:10 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.20E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Sep 21 22:45:10 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2967.5161567031 1.36E-004 2 -2967.5176444827 2.15E-005 3 -2967.5176472763 6.47E-006 4 -2967.5176476176 1.81E-006 5 -2967.5176476389 4.68E-007 6 -2967.5176476462 1.42E-007 7 -2967.5176476412 5.14E-008 Convergence criterion met --------------------------------------- SCF time: CPU 37.95 s wall 42260.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:45:53 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.152727 2 C -0.463906 3 H 0.148791 4 H 0.151546 5 C -0.405580 6 H 0.155595 7 C -0.271408 8 H 0.146654 9 H 0.150132 10 C -0.316399 11 H 0.163795 12 H 0.129749 13 C -0.476432 14 H 0.159238 15 H 0.163130 16 H 0.164275 17 Mg 0.639988 18 Br -0.391894 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.7086 Y -2.6137 Z 0.1880 Tot 2.7146 Quadrupole Moments (Debye-Ang) XX -64.6501 XY -7.2620 YY -86.4834 XZ 1.0160 YZ 4.6433 ZZ -62.2080 Traceless Quadrupole Moments (Debye-Ang) QXX 19.3911 QYY -46.1088 QZZ 26.7177 QXY -21.7861 QXZ 3.0481 QYZ 13.9299 Octapole Moments (Debye-Ang^2) XXX -144.5873 XXY -104.6150 XYY -99.6482 YYY -385.8045 XXZ 21.9625 XYZ 9.9659 YYZ 45.9443 XZZ -47.3339 YZZ -91.0719 ZZZ 63.3373 Traceless Octapole Moments (Debye-Ang^2) XXX 455.3150 YYY -553.6447 ZZZ -231.1372 XXY 175.240 XXZ -64.2947 XYY -620.0142 XYZ 149.4881 XZZ 164.6992 YYZ 295.4320 YZZ 378.3957 Hexadecapole Moments (Debye-Ang^3) XXXX -1439.2027 XXXY -561.6149 XXYY -760.3215 XYYY -761.0224 YYYY -2975.4302 XXXZ 131.7871 XXYZ 113.5820 XYYZ 93.1381 YYYZ 384.7816 XXZZ -282.2841 XYZZ -182.9352 YYZZ -480.5455 XZZZ 126.4503 YZZZ 279.6148 ZZZZ -252.8035 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 2822.8129 XXXY 8781.2003 XXXZ -1974.2477 XXYY -2503.3878 XXYZ 265.6535 XXZZ -319.4251 XYYY -12156.5886 XYYZ 4508.8653 XYZZ 3375.3883 XZZZ -2534.6175 YYYY -2377.0728 YYYZ 5420.7088 YYZZ 4880.4606 YZZZ -5686.3624 ZZZZ -4561.0356 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:45:54 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:45:54 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 -0.0000397 -0.0001952 0.0000939 C 2 -0.0000570 0.0000075 -0.0000964 H 3 0.0000289 0.0001440 0.0001634 H 4 0.0000877 0.0000567 -0.0001006 C 5 -0.0000225 0.0000046 -0.0000384 H 6 -0.0000046 -0.0000110 0.0000007 C 7 0.0000243 -0.0001071 0.0001306 H 8 -0.0000077 -0.0000931 -0.0001570 H 9 0.0000261 0.0001970 -0.0000272 C 10 0.0000050 -0.0000268 0.0000730 H 11 -0.0000036 -0.0000714 -0.0000498 H 12 -0.0000062 0.0000567 -0.0000605 C 13 -0.0002375 0.0000722 -0.0000601 H 14 -0.0000365 -0.0001021 -0.0000782 H 15 0.0000122 0.0002603 -0.0000531 H 16 0.0002464 -0.0001663 0.0002236 Mg 17 -0.0000062 -0.0000402 0.0000296 Br 18 -0.0000091 0.0000139 0.0000066 E(HF) = -2967.5176476 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:16.4 Fast HF Program Wall Time: 000:00:18.2 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0000397 -0.0000570 0.0000289 0.0000877 -0.0000225 -0.0000046 2 -0.0001952 0.0000075 0.0001440 0.0000567 0.0000046 -0.0000110 3 0.0000939 -0.0000964 0.0001634 -0.0001006 -0.0000384 0.0000007 7 8 9 10 11 12 1 0.0000243 -0.0000077 0.0000261 0.0000050 -0.0000036 -0.0000062 2 -0.0001071 -0.0000931 0.0001970 -0.0000268 -0.0000714 0.0000567 3 0.0001306 -0.0001570 -0.0000272 0.0000730 -0.0000498 -0.0000605 13 14 15 16 17 18 1 -0.0002375 -0.0000365 0.0000122 0.0002464 -0.0000062 -0.0000091 2 0.0000722 -0.0001021 0.0002603 -0.0001663 -0.0000402 0.0000139 3 -0.0000601 -0.0000782 -0.0000531 0.0002236 0.0000296 0.0000066 Max gradient component = 2.603E-004 RMS gradient = 1.010E-004 Gradient time: CPU 16.86 s wall 18757.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:46:13 2005 # ##################################################### ##################################################### # Entering fldman.exe on Wed Sep 21 22:46:14 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Wed Sep 21 22:46:14 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.20E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Sep 21 22:46:15 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2967.5173381560 6.36E-005 2 -2967.5176486875 1.02E-005 3 -2967.5176493506 3.07E-006 4 -2967.5176494426 7.19E-007 5 -2967.5176494277 1.72E-007 6 -2967.5176494460 5.16E-008 Convergence criterion met --------------------------------------- SCF time: CPU 32.95 s wall 37674.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:46:53 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.152717 2 C -0.463884 3 H 0.148863 4 H 0.151553 5 C -0.405653 6 H 0.155593 7 C -0.271332 8 H 0.146667 9 H 0.150056 10 C -0.316350 11 H 0.163747 12 H 0.129711 13 C -0.476398 14 H 0.159315 15 H 0.163121 16 H 0.164154 17 Mg 0.639925 18 Br -0.391806 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.7261 Y -2.6087 Z 0.1919 Tot 2.7147 Quadrupole Moments (Debye-Ang) XX -64.7252 XY -7.3250 YY -86.4490 XZ 1.0391 YZ 4.6626 ZZ -62.2154 Traceless Quadrupole Moments (Debye-Ang) QXX 19.2140 QYY -45.9574 QZZ 26.7433 QXY -21.9750 QXZ 3.1174 QYZ 13.9879 Octapole Moments (Debye-Ang^2) XXX -145.1639 XXY -104.8569 XYY -99.9644 YYY -385.6309 XXZ 22.1113 XYZ 10.0609 YYZ 46.0765 XZZ -47.4995 YZZ -91.0998 ZZZ 63.5303 Traceless Octapole Moments (Debye-Ang^2) XXX 456.1923 YYY -550.1756 ZZZ -232.5083 XXY 171.905 XXZ -63.4852 XYY -621.5825 XYZ 150.9135 XZZ 165.3902 YYZ 295.9935 YZZ 378.2660 Hexadecapole Moments (Debye-Ang^3) XXXX -1443.4062 XXXY -564.3166 XXYY -761.5383 XYYY -763.5469 YYYY -2973.9089 XXXZ 132.8965 XXYZ 114.1426 XYYZ 93.7673 YYYZ 385.8952 XXZZ -283.0961 XYZZ -183.7344 YYZZ -480.6496 XZZZ 127.3810 YZZZ 280.4873 ZZZZ -253.5284 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 2873.2952 XXXY 8768.6598 XXXZ -1977.8818 XXYY -2563.6923 XXYZ 284.4086 XXZZ -309.6029 XYYY -12150.5207 XYYZ 4534.8907 XYZZ 3381.8609 XZZZ -2557.0088 YYYY -2304.4243 YYYZ 5417.2962 YYZZ 4868.1166 YZZZ -5701.7048 ZZZZ -4558.5136 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:46:54 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:46:55 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 -0.0000046 -0.0001083 0.0000545 C 2 -0.0000145 0.0000321 -0.0001464 H 3 0.0000148 0.0000965 0.0001577 H 4 0.0000034 -0.0000059 -0.0000287 C 5 0.0000557 0.0000031 -0.0000797 H 6 0.0000075 -0.0000206 0.0000064 C 7 -0.0000619 0.0000955 0.0001195 H 8 -0.0000404 -0.0000591 -0.0001159 H 9 0.0000049 0.0000743 -0.0000586 C 10 0.0001609 0.0000264 0.0001372 H 11 0.0000322 -0.0000792 -0.0001231 H 12 0.0000447 0.0000825 -0.0000581 C 13 -0.0001090 -0.0000262 0.0002862 H 14 -0.0000253 -0.0000681 -0.0001618 H 15 -0.0000439 -0.0000214 -0.0000714 H 16 0.0000421 0.0000310 0.0000615 Mg 17 -0.0000753 -0.0000199 0.0000089 Br 18 0.0000088 -0.0000325 0.0000119 E(HF) = -2967.5176494 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:16.7 Fast HF Program Wall Time: 000:00:18.9 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0000046 -0.0000145 0.0000148 0.0000034 0.0000557 0.0000075 2 -0.0001083 0.0000321 0.0000965 -0.0000059 0.0000031 -0.0000206 3 0.0000545 -0.0001464 0.0001577 -0.0000287 -0.0000797 0.0000064 7 8 9 10 11 12 1 -0.0000619 -0.0000404 0.0000049 0.0001609 0.0000322 0.0000447 2 0.0000955 -0.0000591 0.0000743 0.0000264 -0.0000792 0.0000825 3 0.0001195 -0.0001159 -0.0000586 0.0001372 -0.0001231 -0.0000581 13 14 15 ‚ƒ„…†‡ˆ‰Š‹ŒŽ‘’“”•–—˜™ўџџџ›œžŸ ЁЂЃЄЅІЇЈЉЊЋЌ­ЎЏАБВГДЕЖЗИЙКЛМНОПРСТУФХЦЧШЩЪЫЬЭЮЯабвгдежзийклмнопрстуфхцчшщъыьэюя№ёђѓєѕіїјљњћ§§џџџўџ 16 17 18 1 -0.0001090 -0.0000253 -0.0000439 0.0000421 -0.0000753 0.0000088 2 -0.0000262 -0.0000681 -0.0000214 0.0000310 -0.0000199 -0.0000325 3 0.0002862 -0.0001618 -0.0000714 0.0000615 0.0000089 0.0000119 Max gradient component = 2.862E-004 RMS gradient = 8.219E-005 Gradient time: CPU 17.27 s wall 19498.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:47:14 2005 # ##################################################### ##################################################### # Entering fldman.exe on Wed Sep 21 22:47:15 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Wed Sep 21 22:47:16 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.20E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Sep 21 22:47:16 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2967.5171903549 1.10E-004 2 -2967.5176480901 2.08E-005 3 -2967.5176507748 5.77E-006 4 -2967.5176510373 1.14E-006 5 -2967.5176510183 4.05E-007 6 -2967.5176510150 9.80E-008 Convergence criterion met --------------------------------------- SCF time: CPU 33.46 s wall 37293.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:47:55 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.152739 2 C -0.463904 3 H 0.149071 4 H 0.151368 5 C -0.405669 6 H 0.155481 7 C -0.271136 8 H 0.146615 9 H 0.149932 10 C -0.316409 11 H 0.163643 12 H 0.130055 13 C -0.476376 14 H 0.159203 15 H 0.163122 16 H 0.164108 17 Mg 0.640043 18 Br -0.391885 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.7032 Y -2.6092 Z 0.2123 Tot 2.7106 Quadrupole Moments (Debye-Ang) XX -64.6586 XY -7.2797 YY -86.4605 XZ 1.0718 YZ 4.7567 ZZ -62.2537 Traceless Quadrupole Moments (Debye-Ang) QXX 19.3968 QYY -46.0086 QZZ 26.6118 QXY -21.8390 QXZ 3.2154 QYZ 14.2701 Octapole Moments (Debye-Ang^2) XXX -144.9288 XXY -104.7353 XYY -99.8797 YYY -385.7761 XXZ 22.3499 XYZ 10.2153 YYZ 46.6258 XZZ -47.5568 YZZ -91.2926 ZZZ 64.1570 Traceless Octapole Moments (Debye-Ang^2) XXX 457.3560 YYY -550.4058 ZZZ -235.8387 XXY 174.380 XXZ -64.1502 XYY -621.0999 XYZ 153.2294 XZZ 163.7439 YYZ 299.9889 YZZ 376.0227 Hexadecapole Moments (Debye-Ang^3) XXXX -1442.3493 XXXY -563.7642 XXYY -761.4714 XYYY -763.3909 YYYY -2975.3731 XXXZ 134.2721 XXYZ 115.3455 XYYZ 94.7882 YYYZ 390.0560 XXZZ -283.4812 XYZZ -183.9575 YYZZ -481.8169 XZZZ 128.7357 YZZZ 283.5683 ZZZZ -255.9013 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 2866.0353 XXXY 8804.8270 XXXZ -2002.2494 XXYY -2546.5380 XXYZ 285.2577 XXZZ -319.4972 XYYY -12155.9758 XYYZ 4585.8187 XYZZ 3351.1488 XZZZ -2583.5693 YYYY -2279.1090 YYYZ 5477.8118 YYZZ 4825.6471 YZZZ -5763.0695 ZZZZ -4506.1498 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:47:55 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:47:55 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 0.0000189 -0.0000093 -0.0000250 C 2 0.0001247 0.0000254 0.0000684 H 3 0.0000318 -0.0000133 -0.0000423 H 4 -0.0000794 -0.0000476 0.0001074 C 5 -0.0000906 0.0001321 0.0000100 H 6 -0.0000236 -0.0000637 -0.0001125 C 7 -0.0000254 0.0001255 -0.0000497 H 8 0.0000160 -0.0000240 0.0000611 H 9 -0.0000447 0.0000330 -0.0000247 C 10 0.0000933 -0.0002269 0.0000365 H 11 -0.0000072 -0.0000539 -0.0000969 H 12 0.0000786 0.0002549 0.0000340 C 13 0.0000093 -0.0002543 0.0000150 H 14 -0.0000003 -0.0000731 0.0000764 H 15 0.0000141 0.0001469 0.0000238 H 16 -0.0001154 0.0000987 -0.0000630 Mg 17 0.0000169 -0.0000747 -0.0000067 Br 18 -0.0000170 0.0000244 -0.0000118 E(HF) = -2967.5176510 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:16.5 Fast HF Program Wall Time: 000:00:17.9 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0000189 0.0001247 0.0000318 -0.0000794 -0.0000906 -0.0000236 2 -0.0000093 0.0000254 -0.0000133 -0.0000476 0.0001321 -0.0000637 3 -0.0000250 0.0000684 -0.0000423 0.0001074 0.0000100 -0.0001125 7 8 9 10 11 12 1 -0.0000254 0.0000160 -0.0000447 0.0000933 -0.0000072 0.0000786 2 0.0001255 -0.0000240 0.0000330 -0.0002269 -0.0000539 0.0002549 3 -0.0000497 0.0000611 -0.0000247 0.0000365 -0.0000969 0.0000340 13 14 15 16 17 18 1 0.0000093 -0.0000003 0.0000141 -0.0001154 0.0000169 -0.0000170 2 -0.0002543 -0.0000731 0.0001469 0.0000987 -0.0000747 0.0000244 3 0.0000150 0.0000764 0.0000238 -0.0000630 -0.0000067 -0.0000118 Max gradient component = 2.549E-004 RMS gradient = 8.540E-005 Gradient time: CPU 16.92 s wall 18486.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:48:14 2005 # ##################################################### ##################################################### # Entering fldman.exe on Wed Sep 21 22:48:15 2005 # ##################################################### Requested basis set is 6-31G(d) There are 55 shells and 151 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Wed Sep 21 22:48:15 2005 # ##################################################### Smallest overlap matrix eigenvalue = 7.20E-004 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Sep 21 22:48:16 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2967.5180065772 7.26E-005 2 -2967.5176507921 1.10E-005 3 -2967.5176515773 3.33E-006 4 -2967.5176516466 5.77E-007 5 -2967.5176516997 2.04E-007 6 -2967.5176517194 4.84E-008 Convergence criterion met --------------------------------------- SCF time: CPU 32.55 s wall 36242.00 s ##################################################### # Entering anlman.exe on Wed Sep 21 22:48:53 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.152772 2 C -0.463852 3 H 0.149086 4 H 0.151356 5 C -0.405778 6 H 0.155551 7 C -0.271269 8 H 0.146552 9 H 0.149963 10 C -0.316299 11 H 0.163671 12 H 0.130007 13 C -0.476381 14 H 0.159207 15 H 0.163058 16 H 0.164129 17 Mg 0.640017 18 Br -0.391790 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.7247 Y -2.6056 Z 0.2007 Tot 2.7119 Quadrupole Moments (Debye-Ang) XX -64.7426 XY -7.3542 YY -86.4322 XZ 1.0671 YZ 4.7038 ZZ -62.2321 Traceless Quadrupole Moments (Debye-Ang) QXX 19.1792 QYY -45.8897 QZZ 26.7105 QXY -22.0627 QXZ 3.2013 QYZ 14.1115 Octapole Moments (Debye-Ang^2) XXX -145.5858 XXY -104.9904 XYY -100.2307 YYY -385.6081 XXZ 22.2736 XYZ 10.1761 YYZ 46.3319 XZZ -47.6696 YZZ -91.1860 ZZZ 63.8375 Traceless Octapole Moments (Debye-Ang^2) XXX 457.5881 YYY -548.0607 ZZZ -234.4249 XXY 170.490 XXZ -63.2245 XYY -623.0025 XYZ 152.6418 XZZ 165.4145 YYZ 297.6495 YZZ 377.5636 Hexadecapole Moments (Debye-Ang^3) XXXX -1446.7807 XXXY -566.5394 XXYY -762.7736 XYYY -765.9996 YYYY -2973.7007 XXXZ 134.2399 XXYZ 114.8901 XYYZ 94.5780 YYYZ 387.8733 XXZZ -283.8908 XYZZ -184.5267 YYZZ -481.1057 XZZZ 128.5634 YZZZ 281.9709 ZZZZ -254.6723 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 2921.8390 XXXY 8781.3222 XXXZ -1986.9659 XXYY -2617.9332 XXYZ 307.0063 XXZZ -303.9058 XYYY -12162.0012 XYYZ 4569.9696 XYZZ 3380.6790 XZZZ -2583.0038 YYYY -2232.6184 YYYZ 5457.3444 YYZZ 4850.5517 YZZZ -5764.3506 ZZZZ -4546.6458 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Sep 21 22:48:53 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Sep 21 22:48:54 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 55 29 S shells 17 SP shells 9 6D shells Number of basis functions: 151 Number of electrons: 88 Number of heavy atoms: 7 Number of hydrogens: 11 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 9.7 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ H 1 0.0000092 0.0000178 -0.0000043 C 2 -0.0000012 -0.0000317 0.0000308 H 3 -0.0000209 -0.0000150 -0.0000143 H 4 0.0000159 0.0000048 0.0000121 C 5 0.0000704 0.0001317 -0.0000545 H 6 -0.0000042 -0.0000721 -0.0000097 C 7 -0.0000531 0.0000984 -0.0001269 H 8 -0.0000229 -0.0000091 0.0000963 H 9 -0.0000018 0.0000758 -0.0000038 C 10 0.0000359 -0.0000663 0.0000412 H 11 0.0000253 0.0000037 0.0000204 H 12 -0.0000064 -0.0000727 -0.0000010 C 13 0.0000384 0.0000417 -0.0000207 H 14 -0.0000211 -0.0000534 0.0000748 H 15 0.0000269 0.0000377 -0.0000372 H 16 -0.0000330 0.0000157 -0.0000010 Mg 17 -0.0000641 -0.0000835 -0.0000082 Br 18 0.0000068 -0.0000236 0.0000060 E(HF) = -2967.5176517 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:16.5 Fast HF Program Wall Time: 000:00:18.0 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0000092 -0.0000012 -0.0000209 0.0000159 0.0000704 -0.0000042 2 0.0000178 -0.0000317 -0.0000150 0.0000048 0.0001317 -0.0000721 3 -0.0000043 0.0000308 -0.0000143 0.0000121 -0.0000545 -0.0000097 7 8 9 10 11 12 1 -0.0000531 -0.0000229 -0.0000018 0.0000359 0.0000253 -0.0000064 2 0.0000984 -0.0000091 0.0000758 -0.0000663 0.0000037 -0.0000727 3 -0.0001269 0.0000963 -0.0000038 0.0000412 0.0000204 -0.0000010 13 14 15 16 17 18 1 0.0000384 -0.0000211 0.0000269 -0.0000330 -0.0000641 0.0000068 2 0.0000417 -0.0000534 0.0000377 0.0000157 -0.0000835 -0.0000236 3 -0.0000207 0.0000748 -0.0000372 -0.0000010 -0.0000082 0.0000060 Max gradient component = 1.317E-004 RMS gradient = 4.742E-005 Gradient time: CPU 16.94 s wall 18576.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Sep 21 22:49:12 2005 # ##################################################### ##################################################### # Entering anlman.exe on Wed Sep 21 22:49:13 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.152772 2 C -0.463852 3 H 0.149086 4 H 0.151356 5 C -0.405778 6 H 0.155551 7 C -0.271269 8 H 0.146552 9 H 0.149963 10 C -0.316299 11 H 0.163671 12 H 0.130007 13 C -0.476381 14 H 0.159207 15 H 0.163058 16 H 0.164129 17 Mg 0.640017 18 Br -0.391790 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.7247 Y -2.6056 Z 0.2007 Tot 2.7119 Quadrupole Moments (Debye-Ang) XX -64.7426 XY -7.3542 YY -86.4322 XZ 1.0671 YZ 4.7038 ZZ -62.2321 Traceless Quadrupole Moments (Debye-Ang) QXX 19.1792 QYY -45.8897 QZZ 26.7105 QXY -22.0627 QXZ 3.2013 QYZ 14.1115 Octapole Moments (Debye-Ang^2) XXX -145.5858 XXY -104.9904 XYY -100.2307 YYY -385.6081 XXZ 22.2736 XYZ 10.1761 YYZ 46.3319 XZZ -47.6696 YZZ -91.1860 ZZZ 63.8375 Traceless Octapole Moments (Debye-Ang^2) XXX 457.5881 YYY -548.0607 ZZZ -234.4249 XXY 170.490 XXZ -63.2245 XYY -623.0025 XYZ 152.6418 XZZ 165.4145 YYZ 297.6495 YZZ 377.5636 Hexadecapole Moments (Debye-Ang^3) XXXX -1446.7807 XXXY -566.5394 XXYY -762.7736 XYYY -765.9996 YYYY -2973.7007 XXXZ 134.2399 XXYZ 114.8901 XYYZ 94.5780 YYYZ 387.8733 XXZZ -283.8908 XYZZ -184.5267 YYZZ -481.1057 XZZZ 128.5634 YZZZ 281.9709 ZZZZ -254.6723 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 2921.8390 XXXY 8781.3222 XXXZ -1986.9659 XXYY -2617.9332 XXYZ 307.0063 XXZZ -303.9058 XYYY -12162.0012 XYYZ 4569.9696 XYZZ 3380.6790 XZZZ -2583.0038 YYYY -2232.6184 YYYZ 5457.3444 YYZZ 4850.5517 YZZZ -5764.3506 ZZZZ -4546.6458 ----------------------------------------------------------------- ---F6--- Total job wall time: 2.1e+006 s External AB INITIO PROGRAM: converted archive file Jobname.Temp 18 151 55 143 0 1 151 0 RHF 6-31G(d) OPT GEOMETRY 1 4.0871127 -3.6685420 0.7930450 6 4.4445364 -1.6420323 0.6733281 1 4.6875350 -0.9708966 2.6017423 1 6.2499154 -1.4096991 -0.2811314 6 2.2904965 -0.2514652 -0.6979791 1 2.1978918 -1.0191715 -2.6138676 6 -0.2658212 -0.8163052 0.5649375 1 -0.2113145 -0.2549837 2.5469157 1 -0.5934437 -2.8546941 0.5791713 6 -2.5365492 0.4529876 -0.6984459 1 -2.5466411 -0.0059414 -2.7032867 1 -2.3455706 2.5074349 -0.5803575 6 -5.0709750 -0.2972225 0.4668808 1 -5.1321170 0.1648793 2.4660113 1 -5.3923884 -2.3154457 0.2832708 1 -6.6297687 0.6715882 -0.4492468 12 2.9559090 3.6755310 -1.1875952 35 3.8111928 8.0339783 -1.7633926 BASIS 0 3 1 1 0 0 1 4 1 0 0 6 5 2 0 1 3 11 2 0 1 1 14 2 0 2 1 15 2 0 0 3 16 3 0 0 1 19 3 0 0 3 20 4 0 0 1 23 4 0 0 6 24 5 0 1 3 30 5 0 1 1 33 5 0 2 1 34 5 0 0 3 35 6 0 0 1 38 6 0 0 6 39 7 0 1 3 45 7 0 1 1 48 7 0 2 1 49 7 0 0 3 50 8 0 0 1 53 8 0 0 3 54 9 0 0 1 57 9 0 0 6 58 10 0 1 3 64 10 0 1 1 67 10 0 2 1 68 10 0 0 3 69 11 0 0 1 72 11 0 0 3 73 12 0 0 1 76 12 0 0 6 77 13 0 1 3 83 13 0 1 1 86 13 0 2 1 87 13 0 0 3 88 14 0 0 1 91 14 0 0 3 92 15 0 0 1 95 15 0 0 3 96 16 0 0 1 99 16 0 0 6 100 17 0 1 6 106 17 0 1 3 112 17 0 1 1 115 17 0 2 1 116 17 0 0 6 117 18 0 1 6 123 18 0 1 6 129 18 0 1 3 135 18 0 1 1 138 18 0 2 3 139 18 0 2 1 142 18 0 2 1 143 18 0 1.8731137000D+001 2.1493541833D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.8253937000D+000 3.6457112721D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 6.4012170000D-001 4.1505142766D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.6127780000D-001 1.8138068393D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.0475249000D+003 5.3633438234D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.5736951000D+002 9.8945060758D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.0394869000D+002 1.5972822308D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.9210155000D+001 2.0791870615D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 9.2866630000D+000 1.7741742532D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.1639270000D+000 6.1257982601D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 7.8682724000D+000 -3.9955635160D-001 1.2960827175D+000 0.0000000000D+000 0.0000000000D+000 1.8812885000D+000 -1.8415523929D-001 9.9375362822D-001 0.0000000000D+000 0.0000000000D+000 5.4424930000D-001 5.1639037938D-001 4.9595271376D-001 0.0000000000D+000 0.0000000000D+000 1.6871440000D-001 1.8761787212D-001 1.5412755095D-001 0.0000000000D+000 0.0000000000D+000 8.0000000000D-001 0.0000000000D+000 0.0000000000D+000 1.1138249281D+000 0.0000000000D+000 1.8731137000D+001 2.1493541833D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.8253937000D+000 3.6457112721D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 6.4012170000D-001 4.1505142766D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.6127780000D-001 1.8138068393D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.8731137000D+001 2.1493541833D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.8253937000D+000 3.6457112721D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 6.4012170000D-001 4.1505142766D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.6127780000D-001 1.8138068393D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.0475249000D+003 5.3633438234D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.5736951000D+002 9.8945060758D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.0394869000D+002 1.5972822308D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.9210155000D+001 2.0791870615D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 9.2866630000D+000 1.7741742532D+000 0.0000000000D+000 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0.79304500699400 6 4.44453636921000 -1.64203226077000 0.67332806434800 1 4.68753497655000 -0.97089662722700 2.60174229812000 1 6.24991535139000 -1.40969913444000 -0.28113144617200 6 2.29049648531000 -0.25146524723200 -0.69797905809300 1 2.19789183319000 -1.01917148054000 -2.61386755413000 6 -0.26582121513700 -0.81630523050000 0.56493749649900 1 -0.21131451584000 -0.25498369457300 2.54691568262000 1 -0.59344367089100 -2.85469410562000 0.57917128425500 6 -2.53654917615000 0.45298762337700 -0.69844589130700 1 -2.54664113116000 -0.00594135504512 -2.70328672685000 1 -2.34557063995000 2.50743488205000 -0.58035749204800 6 -5.07097497547000 -0.29722253381200 0.46688075755400 1 -5.13211702963000 0.16487929161600 2.46601127255000 1 -5.39238842909000 -2.31544568333000 0.28327084251300 1 -6.62976871597000 0.67158822339200 -0.44924678286500 12 2.95590898450000 3.67553102998000 -1.18759517059000 35 3.81119281886000 8.03397834341000 -1.76339258340000 Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 3 BEGIN "OPT" "HF" "6-31G*" END PROP STRING CALCULATION_VERSION = " 121" PROP STRING CALCULATION_TARGET = "PC/x86" PROP VALUE BE_TIME_MIN = 0.007000000000 PROP VALUE SCF_ITERS = 6.000000000 PROP VALUE SCF_CTIME = 32.54600000 PROP VALUE CORR_ENERGIES 1 BEGIN -2967.5176517 END PROP VALUE QM_DIPOLE 3 BEGIN -0.7247405 -2.6055516 0.2007375 END PROP VALUE QM_QUADPOLE 6 BEGIN 19.1791889 -45.8896688 26.7104799 -22.0626577 3.2012724 14.1114547 END PROP VALUE QM_OCTPOLE 10 BEGIN 457.5880543 -548.0606741 -234.4249232 170.4970272 -63.2245275 -623.0025104 152.6417946 165.4144561 297.6494507 377.5636468 END PROP VALUE BE_TIME_MIN = 0.2990000000 PROP VALUE BE_TIME_MIN = 0.2830000000 PROP VALUE BE_TIME_MIN = 0.2930000000 PROP VALUE BE_TIME_MIN = 0.2790000000 PROP VALUE BE_TIME_MIN = 0.2810000000 PROP VALUE BE_TIME_MIN = 0.2770000000 PROP VALUE BE_TIME_MIN = 0.2750000000 PROP VALUE BE_TIME_MIN = 0.2780000000 PROP VALUE BE_TIME_MIN = 0.2760000000 PROP VALUE BE_TIME_MIN = 0.2920000000 PROP VALUE BE_TIME_MIN = 0.2790000000 PROP VALUE BE_TIME_MIN = 0.2810000000 PROP VALUE BE_TIME_MIN = 0.2770000000 PROP VALUE BE_TIME_MIN = 0.2750000000 PROP VALUE BE_TIME_MIN = 0.2800000000 PROP VALUE BE_TIME_MIN = 0.2830000000 PROP VALUE BE_TIME_MIN = 0.2800000000 PROP VALUE BE_TIME_MIN = 0.2790000000 PROP VALUE BE_TIME_MIN = 0.2750000000 PROP VALUE BE_TIME_MIN = 0.2870000000 PROP VALUE BE_TIME_MIN = 0.2740000000 PROP VALUE BE_TIME_MIN = 0.2740000000 PROP VALUE BE_TIME_MIN = 0.2730000000 PROP VALUE BE_TIME_MIN = 0.2790000000 PROP VALUE BE_TIME_MIN = 0.2740000000 PROP VALUE BE_TIME_MIN = 0.2750000000 PROP VALUE BE_TIME_MIN = 0.005000000000 PROP STRING PROP_KEYWORDS 3 BEGIN "PRINTMO" "POP" "MULPOP" END PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "C1" PROP STRING PRINT_COORDS = "PRINTED" PROP VALUE E_KCAL = -1862145.697 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 1.5470032 20.9483628 1.5325443 1.5298077 15.3040468 1.5608511 15.1757498 1.5452235 1.5566418 15.4872291 1.5338470 1.5626672 20.9829165 1.5223642 1.5198576 1.5180784 7.5848556 27.4341806 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 5.3959681 18.7584400 5.3671357 5.3616688 9.8053217 5.4234991 9.0749761 5.3924240 5.4151392 10.4522389 5.3697373 5.4271039 18.9478013 5.3467821 5.3417634 5.3381997 12.4095622 40.6457158 END PROP VALUE CPKVOLUME = 139.8462272 PROP VALUE CPKAREA = 179.2734773 PROP VALUE OVALITY = 1.375935526 PROP VALUE WEIGHT = 175.3640000 PROP VALUE HOMO_N = 44.00000000 PROP VALUE E_HOMO = -0.3387774465 PROP VALUE E_LUMO = 0.05266207883 PROP VALUE TOT_ELECTRONEG = 0.1430576838 PROP VALUE TOT_HARDNESS = 0.1957197627 PROP STRING LogP_GC = "FAILED" PROP VALUE MO_ENERGY 151 BEGIN -489.9910114 -65.1538994 -58.5145669 -58.5142376 -58.5142346 -49.0442870 -11.2281257 -11.2182907 -11.2160539 -11.2129618 -11.2008594 -9.8105452 -7.4198314 -7.4170830 -7.4170745 -3.7928124 -3.1386761 -3.1376249 -3.1376157 -3.1350121 -3.1350121 -2.3128760 -2.3128361 -2.3096913 -1.0776075 -1.0095504 -0.9591135 -0.9229524 -0.8212318 -0.7688246 -0.6438177 -0.5994797 -0.5782881 -0.5557633 -0.5516574 -0.5310545 -0.4943756 -0.4800048 -0.4611569 -0.4467833 -0.4436703 -0.3963356 -0.3962665 -0.3387774 0.052662079 0.064137271 0.075895958 0.1551197 0.2189486 0.2429027 0.2468643 0.2600082 0.2839957 0.2943128 0.3061625 0.3170042 0.3206335 0.3303426 0.3358498 0.3446762 0.3507773 0.3631526 0.3762150 0.4011140 0.4022990 0.4325327 0.4395681 0.4557474 0.4620476 0.4769495 0.5143793 0.5384786 0.5465576 0.5597761 0.5636228 0.7189666 0.7313850 0.7490957 0.7583428 0.7929838 0.8465431 0.8573391 0.8601492 0.8692319 0.8829312 0.9102866 0.9400870 0.9683648 0.9810047 0.9973359 1.0316903 1.0674823 1.0785322 1.1141105 1.1334383 1.1616502 1.1731071 1.1849924 1.1960310 1.2171579 1.2204202 1.2266260 1.2450313 1.2519260 1.2799117 1.2848116 1.2932432 1.3682292 1.4091216 1.5967934 1.6912314 1.6975095 1.7659476 1.8222875 1.8861955 2.0145104 2.0816981 2.1273207 2.1811821 2.2189006 2.2334610 2.2794276 2.2855889 2.3079364 2.3164437 2.3529361 2.4160432 2.5475448 2.5732474 2.5873732 2.6630851 2.6722272 2.7111229 2.7756725 2.7917668 2.9285122 2.9438373 3.0986337 3.1536553 4.5777842 4.6659552 4.7526034 4.8683526 5.0165550 5.3501177 5.3502819 5.4074184 5.4077212 5.5875081 6.8919716 92.5541428 END DIPOLE -0.72460756 -2.6049139 0.20050290 PROP VALUE DIPOLE_VEC 3 BEGIN -0.7246076 -2.6049139 0.2005029 END PROP VALUE DIPOLE_MAG = 2.711242108 PROP STRING PRINT_MUL = "PRINTED" PROP VALUE Q_MINUS_MUL = -0.4763809934 PROP VALUE Q_PLUS_MUL = 0.1641286169 MULLIKEN 0.15277167 -0.46385163 0.14908633 0.15135561 -0.40577750 0.15555120 -0.27126872 0.14655204 0.14996280 -0.31629908 0.16367089 0.13000689 -0.47638099 0.15920662 0.16305836 0.16412862 0.64001669 -0.39178982 PROP VALUE MULCHARGES BYATOM BEGIN 0.1527717 -0.4638516 0.1490863 0.1513556 -0.4057775 0.1555512 -0.2712687 0.1465520 0.1499628 -0.3162991 0.1636709 0.1300069 -0.4763810 0.1592066 0.1630584 0.1641286 0.6400167 -0.3917898 END PROP VALUE Q_MINUS_NAO = -0.8629313114 PROP VALUE Q_PLUS_NAO = 0.2181984291 NPA 0.20246715 -0.63268431 0.20312057 0.20793212 -0.86293131 0.20772612 -0.42863115 0.20381028 0.20350372 -0.41982797 0.21299553 0.18040181 -0.62993198 0.21188175 0.21438923 0.21819843 1.5298711 -0.82229113 PROP VALUE NATCHARGES BYATOM BEGIN 0.2024671 -0.6326843 0.2031206 0.2079321 -0.8629313 0.2077261 -0.4286311 0.2038103 0.2035037 -0.4198280 0.2129955 0.1804018 -0.6299320 0.2118817 0.2143892 0.2181984 1.5298711 -0.8222911 END PROP STRING PRINT_NAT = "PRINTED" PROP VALUE CHELP_INFO = 1025.501100 PROP VALUE Q1_POINTS = 81.00000000 PROP VALUE Q1_COORDS 81 3 BEGIN 4.0871127 -3.6685420 0.7930450 4.5445364 -1.6420323 0.6733281 4.3445364 -1.6420323 0.6733281 4.4445364 -1.5420323 0.6733281 4.4445364 -1.7420323 0.6733281 4.4445364 -1.6420323 0.7733281 4.4445364 -1.6420323 0.5733281 4.3868014 -1.6997673 0.6155931 4.5022714 -1.5842973 0.6155931 4.5022714 -1.6997673 0.7310631 4.3868014 -1.5842973 0.7310631 4.6875350 -0.9708966 2.6017423 6.2499154 -1.4096991 -0.2811314 2.3904965 -0.2514652 -0.6979791 2.1904965 -0.2514652 -0.6979791 2.2904965 -0.1514652 -0.6979791 2.2904965 -0.3514652 -0.6979791 2.2904965 -0.2514652 -0.5979791 2.2904965 -0.2514652 -0.7979791 2.2327615 -0.3092002 -0.7557141 2.3482315 -0.1937302 -0.7557141 2.3482315 -0.3092002 -0.6402441 2.2327615 -0.1937302 -0.6402441 2.1978918 -1.0191715 -2.6138676 -0.1658212 -0.8163052 0.5649375 -0.3658212 -0.8163052 0.5649375 -0.2658212 -0.7163052 0.5649375 -0.2658212 -0.9163052 0.5649375 -0.2658212 -0.8163052 0.6649375 -0.2658212 -0.8163052 0.4649375 -0.3235562 -0.8740402 0.5072025 -0.2080862 -0.7585702 0.5072025 -0.2080862 -0.8740402 0.6226725 -0.3235562 -0.7585702 0.6226725 -0.2113145 -0.2549837 2.5469157 -0.5934437 -2.8546941 0.5791713 -2.4365492 0.4529876 -0.6984459 -2.6365492 0.4529876 -0.6984459 -2.5365492 0.5529876 -0.6984459 -2.5365492 0.3529876 -0.6984459 -2.5365492 0.4529876 -0.5984459 -2.5365492 0.4529876 -0.7984459 -2.5942842 0.3952526 -0.7561809 -2.4788142 0.5107226 -0.7561809 -2.4788142 0.3952526 -0.6407109 -2.5942842 0.5107226 -0.6407‚ƒ„…†‡ˆ‰Šўџџџўџџџўџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџ109 -2.5466411 -0.0059414000 -2.7032867 -2.3455706 2.5074349 -0.5803575 -4.9709750 -0.2972225 0.4668808 -5.1709750 -0.2972225 0.4668808 -5.0709750 -0.1972225 0.4668808 -5.0709750 -0.3972225 0.4668808 -5.0709750 -0.2972225 0.5668808 -5.0709750 -0.2972225 0.3668808 -5.1287100 -0.3549575 0.4091458 -5.0132400 -0.2394875 0.4091458 -5.0132400 -0.3549575 0.5246158 -5.1287100 -0.2394875 0.5246158 -5.1321170 0.1648793 2.4660113 -5.3923884 -2.3154457 0.2832708 -6.6297687 0.6715882 -0.4492468 3.0559090 3.6755310 -1.1875952 2.8559090 3.6755310 -1.1875952 2.9559090 3.7755310 -1.1875952 2.9559090 3.5755310 -1.1875952 2.9559090 3.6755310 -1.0875952 2.9559090 3.6755310 -1.2875952 2.8981740 3.6177960 -1.2453302 3.0136440 3.7332660 -1.2453302 3.0136440 3.6177960 -1.1298602 2.8981740 3.7332660 -1.1298602 3.9111928 8.0339783 -1.7633926 3.7111928 8.0339783 -1.7633926 3.8111928 8.1339783 -1.7633926 3.8111928 7.9339783 -1.7633926 3.8111928 8.0339783 -1.6633926 3.8111928 8.0339783 -1.8633926 3.7534578 7.9762433 -1.8211276 3.8689278 8.0917133 -1.8211276 3.8689278 7.9762433 -1.7056576 3.7534578 8.0917133 -1.7056576 END PROP VALUE Q1_CHARGES 81 BEGIN 0.1460680 -12.3969339 -6.0440293 -1.6194764 4.5966668 3.2267168 11.5602264 -7.9898664 1.5075527 2.3846887 4.1900053 0.1656195 0.1974891 4.7358601 2.4856344 -7.1701438 -3.6690813 3.0906283 -0.1099019 3.4704313 -3.8576043 1.1953746 -1.0898419 0.1887941 0.055828552 -0.5308232 -3.2269652 -5.0335170 4.7859588 3.9173835 0.8148016 1.8452345 -0.2092752 -2.7457485 0.1500137 0.1414802 -0.1366240 -0.1497171 -2.4551182 1.9019618 0.1177054 0.7006683 -1.8640605 -2.1520679 0.4927597 3.4847242 0.1576336 0.076408559 1.4627826 0.4264948 1.1160254 -1.3276563 0.5378706 -2.5758628 1.9048810 0.5533903 0.0096380328 -2.7598864 0.1609373 0.1724595 0.2014735 9.5914888 4.2351450 -7.4954885 -8.1844792 -0.072030011 2.6725539 2.1492007 -4.2781050 -0.4193221 3.2991305 3.0654678 -0.5506985 0.7648281 -6.8486842 -0.1830343 3.4330716 -0.0097416017 -2.5151653 0.3602468 1.7695454 END PROP VALUE Q1_RMS = 4.288040624 PROP VALUE Q1_PRMS = 2.748633841 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN 0.1460680 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.5844494 -0.4858695 0.078652825 -0.2020470 -0.7348893 0.1292154 0.6056739 -0.1755928 -0.1520011 -0.1034447 0.1656195 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1974891 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.9186444 -0.1680451 -2.3002325 0.8856537 0.2999141 -0.4287366 0.1288225 -0.0066259869 0.1292806 0.067816668 0.1887941 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.3271221 0.6724388 0.2381330 -0.6031302 -0.018731270 -0.3328329 0.3515641 0.075512254 0.020253482 -0.047968346 0.1500137 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1414802 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.059768253 -0.4779233 -0.7105445 1.0247047 -0.011268211 -0.022032742 0.033300953 -0.1074994 -0.036363264 0.044109605 0.1576336 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.076408559 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.6523228 0.4714151 0.016369408 0.027088918 0.081067939 -0.0036921527 -0.077375787 0.070045036 0.055420095 -0.019069953 0.1609373 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1724595 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.2014735 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.4980941 -0.1274002 -0.2223583 0.037407860 0.5477803 -0.6426488 0.0948685 -0.067358000 0.036429106 0.1364418 -0.7141642 0.3446051 1.7740206 -0.2360174 0.1057477 -0.2411595 0.1354118 -0.062597167 0.014740872 0.052645836 END CHELP 0.14236939 -0.42934135 0.086058536 0.093464041 -0.49815303 0.060836002 0.16083932 -0.0093419488 0.036621785 -0.046546541 0.034008627 -0.023421791 -0.47394986 0.11886460 0.12314293 0.14000285 1.0153808 -0.53083434 PROP VALUE ESPCHARGES BYATOM BEGIN 0.1423694 -0.4293414 0.086058536 0.0934640 -0.4981530 0.060836002 0.1608393 -0.0093419488 0.036621785 -0.046546541 0.034008627 -0.023421791 -0.4739499 0.1188646 0.1231429 0.1400028 1.0153808 -0.5308343 END PROP VALUE CHELP_RMS = 7.063603674 PROP VALUE CHELP_PRMS = 7.063603674 PROP VALUE MOMENT_I_cm 3 BEGIN 0.067990998 0.016255571 0.013413627 END PROP VALUE MOMENT_I 3 BEGIN 247.9394727 1037.0384636 1256.7557472 END PROP VALUE TOTAL_MASS = 173.9894550 PROP VALUE PROP_TIME_MIN = 0.046 JobLogџџџџџџџџџџџџ?ЇџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџTAN04V101\WFStrt.exeНUNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFMech.exeНSЌNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFQM.exeНUЂNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFSemi.exeНUЄNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFProp.exe