Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 6 BEGIN "OPT" "B3LYP" "6-31G*" "CONSTRAIN" "FREQ" "SOLVENT=WATER" END PROP STRING CALCULATION_VERSION = " 131int9e_" PROP STRING CALCULATION_TARGET = "IA32/P4E" PROP STRING CALCULATION_CPUTARGET = "P4e" PROP STRING CALC_MACHINEHOSTNAME = "node072" PROP STRING CALC_START_TIMESTAMP = "Thu Mar 8 10:11:26 2012" PROP STRING CALC_START_TIMESTAMP2 = "2012-03-08 10:11:26.312" PROP STRING CALCULATION_EXE_PATH = "/lv1/data/spartan08.131_26_int9e/P4e" PROP STRING CALCULATION_EXE_TIME = "2009-02-19 01:15" PROP STRING CALCULATION_PATCH_LEVEL = "p1" PROP VALUE:STATIC ORIGINAL_ATOM_COUNT = 27.00000000 PROP VALUE:BYATOM:STATIC ORIGINAL_COORDS 27 3 BEGIN -0.8525026240 -2.1576829990 -2.9885577440 -0.3620684080 -2.0098250260 -2.0203504900 -0.035566261000 -0.4329159020 0.4245011100 -1.3995112520 -1.9185967840 -0.9150313090 0.5071661860 -0.7627014520 -2.0566296410 -2.1589604780 -1.1631088350 -1.1414220490 -0.073599811000 0.087812116000 -2.4308524130 0.2821777490 -2.8815341560 -1.8512639130 -1.9251522560 -2.8754608410 -0.8293385210 1.3438342280 -0.9136603950 -2.7481307570 -0.9902070230 0.7780021600 0.3341457960 -1.8471009250 0.5917179170 0.9966783120 -1.4182820300 0.8953643360 -0.6667506060 0.5902211340 -0.4530629630 1.7211589880 1.2689449900 0.7430398440 2.0990694260 2.0938999200 0.9236068280 1.4032813320 1.6983571790 0.5818661800 3.0926621670 -0.3359942150 2.0867948480 0.7638472290 0.4246784370 2.3838932630 0.032478891000 -1.0775019440 2.8931550640 0.7839437530 0.3030847390 1.9150368460 2.1341967390 0.8062834680 2.8346849680 2.4475534780 -0.5023571320 1.6989248500 2.8470904900 1.0544892670 -0.4540751340 -0.6670830690 1.7895794840 -1.2287061640 -0.4082426650 1.6143622420 0.4860780640 -0.7019726760 -0.7982746620 -1.6486466320 0.3450181430 END PROP VALUE SCF_ITERS = 9.000000000 PROP VALUE SCF_CTIME = 117.3331630 PROP VALUE CORR_ENERGIES 1 BEGIN -503.0411790188 END PROP VALUE SOLV_SM8 = -5.738473781 PROP STRING SOLV_CORRECTION = "N/A" PROP VALUE QM_DIPOLE 3 BEGIN -0.024152612635 3.2540704658 0.1127381968 END PROP VALUE QM_QUADPOLE 6 BEGIN 19.8861345606 -19.0039692837 -0.8821652769 0.3373168377 -4.4285888332 -0.5425283338 END PROP VALUE QM_OCTPOLE 10 BEGIN 5.4441678893 58.7231012981 0.5681867749 -51.7699016268 -4.9247823651 -2.6208831001 20.3470749066 -2.8232847891 4.3565955902 -6.9531996713 END PROP VALUE:BYATOM GRADIENT 27 3 BEGIN -9.284055E-07 -6.636933E-06 -1.338386E-05 0.001310164462 -0.001169966086 5.7757677E-05 2.2777251E-06 -7.767788E-07 1.1230063E-05 7.1279190E-06 1.5181391E-06 9.5903293E-07 -0.0008687544 0.001229790147 0.00087285726 -2.483681E-06 2.6218592E-05 -4.992580E-06 -5.705583E-06 -7.037079E-06 -2.219572E-05 -0.0009508499 0.00073918044 -0.0001913702 3.8603578E-06 8.3565900E-06 2.2631956E-05 0.00050734176 -0.0008718406 -0.0007849773 -0.0004034265 0.00034806325 -0.0009607596 -9.800530E-06 2.7645831E-05 1.0552367E-05 0.00024441847 -0.0001188124 0.00072700450 -2.559099E-06 -5.476575E-06 1.5544438E-05 0.002844853901 -0.0005601782 -0.001253247868 -0.002797727474 0.00052066213 0.001267704083 5.7461604E-06 -1.372277E-05 2.5385261E-05 0.00053531679 -0.0008429249 0.00039154684 -6.253346E-06 4.2169047E-06 -2.693219E-05 -0.0003920493 0.00070199332 -0.0001824855 0.002733010111 -0.0004796381 -0.001242799912 -2.886943E-06 1.0765595E-05 2.7921056E-06 -0.002774555719 0.00053201985 0.001282737849 -2.895345E-06 -2.315883E-05 -8.819791E-06 1.1536248E-05 -3.308682E-05 1.0851674E-06 1.6875710E-07 -2.285872E-05 -2.035231E-05 1.5053557E-05 5.6840174E-06 2.2528229E-05 END PROP VALUE GRAD_INFO 10 BEGIN 0.007172208000 0.003158737647 0.001380292073 0.002844853901 0.00079691200 15.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 END PROP VALUE GNORM = 5.144056760E-05 PROP VALUE QC0_TIME = 1550.030000 PROP VALUE DIPDERIV 81 3 BEGIN -0.1633385492 0.061289614522 0.081185080012 0.078427744511 0.012045378437 -0.013921129111 0.087023664699 -0.017332581911 0.009339496128 0.051622490001 0.003273195220 -0.011681869244 0.1365824717 0.1177407961 0.047792635265 0.019328099795 0.1108874071 0.1141677497 1.7656440446 0.003743378228 -0.2221127045 0.004779678944 0.9969133462 -0.010823981368 -0.1794639526 -0.005854209617 1.0422635888 1.0698093234 -0.075399764644 -0.1417013329 -0.3720923091 0.4384703297 0.1505456232 -0.1564805541 -0.046186103875 0.5885496451 0.1916294743 0.043809822243 -0.011013930560 0.008244553807 0.1909804808 -0.014739572701 -0.078089211407 0.093231897176 0.1692373615 -0.055685842030 -0.019699930761 -0.075775387697 0.076823474109 -0.052237451464 -0.1489693553 -0.023834579999 -0.076457543442 -0.1772112721 -0.018275584984 -0.062751313753 0.001794527107 -0.056164867004 -0.096511656822 -0.1110799282 0.011165240487 -0.1477316424 -0.080415136988 0.016272518762 -0.049899351303 -0.043276892550 -0.092040881050 -0.097608297131 -0.080086601708 -0.095327885684 -0.083316015679 -0.1416696837 -0.088590135509 -0.069004569624 0.044137955658 -0.096198023431 -0.1217625560 0.1086936101 0.050377522375 0.080636750165 0.00026531878 -0.064318590731 0.052387601170 -0.057070386989 0.056464404633 -0.035625382631 0.1172388367 -0.068866321795 0.1293577240 -0.1088035256 -0.050408415501 -0.095523000360 -0.035901374519 -0.018649412842 0.038049613320 -0.053422158393 -0.042450520635 -0.1079639034 -0.017928344661 -0.004068471532 -0.001516834362 -0.053157296123 -0.005996097686 -0.073846569838 0.1308713904 -0.043249038081 0.1028918761 -0.1317066066 -0.1061547208 0.096908310728 0.085240569458 0.1106876347 -0.031742538626 -0.053631799778 0.092218148995 -0.055088484103 0.021010688395 -1.6738682018 0.1097171300 0.2955085418 0.2250218063 -0.7789296894 -0.1194985812 0.3183656780 -0.1174599677 -0.7545104531 1.0634685992 0.082253432521 -0.1252605293 0.3702604992 0.4463425012 -0.1317890225 -0.1135749792 0.040584235967 0.5629201748 -0.044421102322 0.030415220824 -0.075175605516 -0.070107977763 -0.078244405741 0.1546218043 -0.026604533208 0.082572375801 -0.1443616035 -0.087918631024 0.061333609768 0.050688736447 0.089301466916 -0.1016319301 -0.1176000793 0.058278701846 -0.093648051836 -0.016007119816 0.1863785306 -0.032235401998 -0.007944101639 -0.002760106389 0.1926986476 0.011807826089 -0.064186765008 -0.082541646219 0.1715719316 -0.013901386966 0.056628984369 0.002447058578 0.047575408719 -0.1003186609 0.1137806640 0.011301067734 0.1529214574 -0.084365781898 -0.062108035834 -0.050537863534 -0.053406036555 -0.054328599844 -0.034754406287 -0.1235135014 -0.067126856928 -0.1326660240 -0.1161741251 0.051959107133 0.008482174499 -0.015555307931 -0.1066912918 0.1265892780 -0.050422814170 -0.017165795689 -0.1099961878 0.090445344827 -0.1803844062 -0.058505198075 0.066129064826 -0.074328008705 0.020912128256 0.00058506691 0.066189110477 0.005443234446 0.026526164998 0.034367592319 0.028099074184 -0.015179574247 0.075952167060 -0.1125832770 0.095389273208 -0.069086761738 0.096088186540 -0.1354522958 -0.055613272243 0.096127877860 -0.027438942180 0.022492190307 0.035080229234 0.059181015894 -0.041511221301 0.1055558533 -0.007165631274 -0.004541766935 0.005329691004 -0.055638066538 0.006782682709 -0.065639841358 -0.1292567195 -0.044565275750 -0.1003494912 -0.1376372615 -0.1020886754 -0.099433916416 0.086119207818 -0.1158301010 -0.036990607234 0.053034859693 0.091138001361 0.054291337417 0.019680126253 -1.6554620703 -0.1252981648 0.3140199121 -0.2442140196 -0.7973865874 0.1152033214 0.3262090268 0.1221314244 -0.7625826632 END PROP VALUE IR_INTENS0 75 BEGIN 1.1369433218 2.1460743124 0.3180107946 4.8627632550 0.063397026570 0.2392583641 0.8934780215 1.2336908499 6.0445413344 0.5136250271 6.7016351447 18.3076861612 11.9064532244 0.3668327026 8.0334279912 5.2527382590 6.2860492539 7.7585959314 5.8493730855 31.7600995655 4.3514215232 4.5660896375 1.0867185879 16.5143399601 69.3108715799 6.7264611404 17.3808669502 507.7765850756 57.9445879206 13.8876538459 51.7308718106 46.0411930003 4.6035741378 28.6746928269 29.6824650721 6.2713451345 49.8741217426 38.0759442550 44.3340858360 37.8891143942 1.0897753604 9.8146115644 12.0662551262 4.0538329769 22.7423307477 10.1444824636 12.5442683072 8.9100894447 6.7884297110 15.8787534463 14.9764896492 2.1754958744 1.0345387443 4.3605944186 6.8456927086 3.0923024576 2.2619715410 5.3061243039 3.2564485641 89.4998515555 28.1827140921 20.8593901829 52.4867963945 46.4720091454 44.6967495756 85.8563168459 19.5120332613 75.5419254187 42.9606500817 92.1816421204 51.0010542539 63.8384092126 72.5078715852 64.8588632456 61.6746217028 END PROP VALUE GX_ZPVE = 153.7934531 PROP VALUE GX_THERMO 5 BEGIN 153.7934531345 158.1276914411 0.8888115018 0.8888115018 0.5925410012 END PROP VALUE MULTI_STEP_ENERGIES 4 BEGIN 2001.0000000 -503.0411790188 2002.0000000 -503.0411790188 END PROP VALUE QC2_TIME = 41385.01000 PROP VALUE PROP_KEYWORDS = 0.000000000 PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING PROP_RCS = "OK" PROP VALUE PRUNE_VERBOSE = -1.000000000 PROP STRING SYM_STRING = "C1" PROP VALUE SYM_ORD = 1.000000000 PROP VALUE E_KCAL = -315663.1489 PROP STRING DO_QSAR = "STARTED" PROP VALUE:BYATOM ATOMIC_CPK_VOLUME 27 BEGIN 1.5785608167 15.5939943883 10.1557642639 17.8418774198 15.5325545821 1.5691564485 1.5828029242 1.5840471188 1.5601768819 1.5722054226 15.0768579511 1.5827349801 1.5595174466 4.6503302141 17.8320402342 1.5569841654 1.5564258090 15.5278200435 1.5864577285 1.5729119443 15.6099548792 1.5721387063 1.5838588434 15.1423461023 1.5815260813 1.5637352142 4.6250439714 END PROP VALUE:BYATOM ATOMIC_CPK_AREA 27 BEGIN 5.4585918872 11.1023838043 1.8207979926 12.4723808551 10.4473924866 5.1184150352 5.4124578699 5.4694372590 5.4221605780 5.4460131616 8.1270152679 5.4668445220 5.1523707235 7.5911924720 12.5305779570 5.0044468895 5.4147099328 10.5065467652 5.4439530652 5.4474123400 11.1482109473 5.4458810278 5.4690652767 8.3306721700 5.4644551659 5.1912908404 7.5611639564 END PROP VALUE CPKVOLUME = 172.7518246 PROP VALUE CPKAREA = 187.4658402 PROP VALUE OVALITY = 1.249749367 PROP VALUE WEIGHT = 156.2250000 PROP VALUE HOMO_N = 43.00000000 PROP VALUE E_HOMO = -0.2411553648 PROP VALUE E_LUMO = 0.07752915477 PROP VALUE TOT_ELECTRONEG = 0.08181310500 PROP VALUE TOT_HARDNESS = 0.1593422598 PROP VALUE EST_POLARIZ = 53.34141367 PROP VALUE LogP_GC = 1.773100000 PROP VALUE MO_ENERGY 197 BEGIN -19.1475313360 -19.1474165680 -10.2864919640 -10.2287178820 -10.2286009440 -10.1843906040 -10.1842817010 -10.1820218240 -10.1816716160 -10.1801433570 -10.1801298720 -1.0587296748 -1.0008156125 -0.8022412033 -0.7918115641 -0.7735288776 -0.7124259937 -0.6508215100 -0.6367157032 -0.6237363832 -0.5785484894 -0.5306211903 -0.5076835426 -0.4947462659 -0.4646320073 -0.4569117142 -0.4446784319 -0.4399929494 -0.4278492108 -0.4162576103 -0.4104520229 -0.3842168615 -0.3762265837 -0.3709389820 -0.3562615453 -0.3434487679 -0.3370992275 -0.3281450473 -0.3267655637 -0.3168745715 -0.2911689729 -0.2705459159 -0.2411553648 0.077529154767 0.097221500683 0.1062540796 0.1117268356 0.1292973004 0.1308219467 0.1416595708 0.1491832790 0.1556549118 0.1583413680 0.1696415372 0.1703377085 0.1793242959 0.1859849830 0.1875951711 0.1996152567 0.2051227407 0.2135699339 0.2166675678 0.2292065676 0.2431352539 0.2574917532 0.2617385864 0.2727957365 0.2756756940 0.2926943990 0.3152598931 0.3308538831 0.4953115275 0.5176547266 0.5210399031 0.5316961548 0.5413587845 0.5579998188 0.5658257044 0.5784052612 0.5823415694 0.5928682027 0.6111441928 0.6142270320 0.6425494291 0.6433390072 0.6493401419 0.6797357698 0.6945326201 0.7022490064 0.7254827578 0.7480522431 0.7603358344 0.8031678630 0.8144111475 0.8247999844 0.8392759885 0.8433468128 0.8563897125 0.8627658129 0.8797119279 0.8867479027 0.8914745567 0.9001057234 0.9202099217 0.9376788076 0.9438419216 0.9467417600 0.9519419938 0.9690533893 0.9713089630 0.9827964306 1.0097726255 1.0196295495 1.0318678479 1.0568946728 1.1226328893 1.1696542052 1.1897384710 1.2077896866 1.2229481468 1.2409217126 1.3186559484 1.3282082153 1.3462380301 1.3784442086 1.3997017043 1.4891452067 1.5075843827 1.5144013750 1.5617093302 1.6021343162 1.6098984076 1.6185811639 1.6780834508 1.7228669921 1.7357215843 1.7403886100 1.7776980390 1.7971366576 1.8015871013 1.8344340584 1.8863230863 1.9140408464 1.9306793058 1.9409880365 1.9457398222 1.9599500950 1.9672914695 1.9755124368 2.0081373614 2.0225513548 2.0404448176 2.0494999556 2.0868708579 2.0927585984 2.1068918597 2.1139087872 2.1338941736 2.1756917459 2.2028274806 2.2697977765 2.2774885935 2.3137704744 2.3276314057 2.3665348371 2.3805661868 2.3926979431 2.4127065050 2.4233230156 2.4333687856 2.4422233103 2.4810227195 2.4998802994 2.5460313596 2.6005683716 2.6159035105 2.6728623328 2.7063219719 2.7171660056 2.7379316560 2.7906266396 2.8007449931 2.8188647672 2.8223665918 2.9932910958 3.1855559760 3.9887668354 4.0931844240 4.1844221795 4.2318743892 4.2907515145 4.3016936137 4.5124203090 4.5456459171 4.5709774979 4.5725647011 4.7108907921 END DIPOLE -0.022551865 3.2541529 0.10904289 PROP VALUE DIPOLE_VEC 3 BEGIN -0.022551865448 3.2541528978 0.1090428911 END PROP VALUE DIPOLE_MAG = 3.256057435 PROP VALUE Q_MINUS_MUL = -0.5463025279 PROP VALUE Q_PLUS_MUL = 0.1650110480 MULLIKEN 0.16500718 -0.26752197 0.51182265 -0.064429348 -0.28052504 0.14419372 0.15105940 0.13700557 0.15861917 0.15925427 -0.30583799 0.13377412 0.15742611 -0.54630253 -0.065652877 0.14421346 0.15994030 -0.28071571 0.14912673 0.15865146 -0.26136148 0.16501105 0.13419796 -0.30220670 0.13252138 0.15637405 -0.54364494 PROP VALUE:BYATOM MULCHARGES 27 BEGIN 0.1650071771 -0.2675219704 0.5118226468 -0.064429348000 -0.2805250437 0.1441937157 0.1510593969 0.1370055727 0.1586191730 0.1592542654 -0.3058379890 0.1337741176 0.1574261137 -0.5463025279 -0.065652876539 0.1442134577 0.1599402993 -0.2807157067 0.1491267296 0.1586514582 -0.2613614790 0.1650110480 0.1341979609 -0.3022067046 0.1325213755 0.1563740475 -0.5436449351 END PROP VALUE Q_MINUS_NAO = -0.6112577840 PROP VALUE Q_PLUS_NAO = 0.2531539651 NPA 0.25315397 -0.49319476 0.60377414 -0.11539390 -0.46299391 0.20245073 0.23196422 0.23192211 0.23683743 0.25197956 -0.51382615 0.24094310 0.24395061 -0.61125778 -0.11330754 0.20218622 0.23699524 -0.46228258 0.23051494 0.25156099 -0.49101382 0.25309149 0.23075416 -0.51267591 0.24124117 0.24303359 -0.61040735 PROP VALUE:BYATOM NATCHARGES 27 BEGIN 0.2531539651 -0.4931947574 0.6037741358 -0.1153939035 -0.4629939089 0.2024507312 0.2319642206 0.2319221113 0.2368374303 0.2519795573 -0.5138261504 0.2409431033 0.2439506131 -0.6112577840 -0.1133075368 0.2021862225 0.2369952401 -0.4622825763 0.2305149450 0.2515609943 -0.4910138208 0.2530914871 0.2307541599 -0.5126759086 0.2412411712 0.2430335865 -0.6104073511 END PROP VALUE CHELP_INFO = 1025.501000 PROP VALUE:BYATOM EPN_AU 27 BEGIN -1.1149822947 -14.7421960956 -14.6537752333 -14.7017003186 -14.7358691485 -1.1263608589 -1.1214166974 -1.1321441598 -1.1264169519 -1.1215633983 -14.7498379029 -1.1378836284 -1.1197041399 -22.3468042792 -14.7016210574 -1.1253795561 -1.1250701277 -14.7361563381 -1.1217299531 -1.1214508528 -14.7427543066 -1.1141268607 -1.1330201296 -14.7504568938 -1.1385601012 -1.1201528497 -22.3466626026 END PROP VALUE EPN_O = -22.34680428 PROP VALUE Q1_POINTS = 126.0000000 PROP VALUE Q1_COORDS 126 3 BEGIN -7.1522176000 1.2046738000 0.5383775000 -5.3789831000 0.2952970000 -0.2784629000 -5.5789831000 0.2952970000 -0.2784629000 -5.4789831000 0.3952970000 -0.2784629000 -5.4789831000 0.1952970000 -0.2784629000 -5.4789831000 0.2952970000 -0.1784629000 -5.4789831000 0.2952970000 -0.3784629000 -5.5367181259 0.2375619741 -0.3361979259 -5.4212480741 0.3530320259 -0.3361979259 -5.4212480741 0.2375619741 -0.2207278741 -5.5367181259 0.3530320259 -0.2207278741 0.1038075000 -0.5984992000 -0.041252300000 -0.096192500000 -0.5984992000 -0.041252300000 0.003807500000 -0.4984992000 -0.041252300000 0.003807500000 -0.6984992000 -0.041252300000 0.003807500000 -0.5984992000 0.058747700000 0.003807500000 -0.5984992000 -0.1412523000 -0.053927525883 -0.6562342259 -0.098987325883 0.061542525883 -0.5407641741 -0.098987325883 0.061542525883 -0.6562342259 0.016482725883 -0.053927525883 -0.5407641741 0.016482725883 -4.0490071000 -1.2385209000 1.7662008000 -4.2490071000 -1.2385209000 1.7662008000 -4.1490071000 -1.1385209000 1.7662008000 -4.1490071000 -1.3385209000 1.7662008000 -4.1490071000 -1.2385209000 1.8662008000 -4.1490071000 -1.2385209000 1.6662008000 -4.2067421259 -1.2962559259 1.7084657741 -4.0912720741 -1.1807858741 1.7084657741 -4.0912720741 -1.2962559259 1.8239358259 -4.2067421259 -1.1807858741 1.8239358259 -3.5688927000 2.2665468000 -1.3884289000 -3.7688927000 2.2665468000 -1.3884289000 -3.6688927000 2.3665468000 -1.3884289000 -3.6688927000 2.1665468000 -1.3884289000 -3.6688927000 2.2665468000 -1.2884289000 -3.6688927000 2.2665468000 -1.4884289000 -3.7266277259 2.2088117741 -1.4461639259 -3.6111576741 2.3242818259 -1.4461639259 -3.6111576741 2.2088117741 -1.3306938741 -3.7266277259 2.3242818259 -1.3306938741 -3.7747218000 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2.4465614000 -2.8232783000 -1.7378617000 -2.3556203000 0.8741747000 -1.9378617000 -2.3556203000 0.8741747000 -1.8378617000 -2.2556203000 0.8741747000 -1.8378617000 -2.4556203000 0.8741747000 -1.8378617000 -2.3556203000 0.9741747000 -1.8378617000 -2.3556203000 0.7741747000 -1.8955967259 -2.4133553259 0.8164396741 -1.7801266741 -2.2978852741 0.8164396741 -1.7801266741 -2.4133553259 0.9319097259 -1.8955967259 -2.2978852741 0.9319097259 END PROP VALUE Q1_CHARGES 126 BEGIN 0.1917869651 0.2340056217 -0.3598921579 1.1944371333 0.5483804070 -0.7673644608 -1.1995440887 -0.4594121949 -0.092060560495 0.2598895148 0.062755391450 0.001882446706 0.1054864177 -1.4066599390 1.5464506521 -0.1953352210 0.4065752016 1.0387556155 -0.6553539188 0.8494654694 -0.9290281223 0.9839009445 -1.1130512742 -0.037015317560 -0.7259236887 -0.6920533111 1.7293654854 0.1268597500 1.6237494299 -0.4933365131 -1.1952323804 -0.1843149754 0.5600016812 -1.7752957107 0.5641483291 0.070769027851 0.5943794210 0.7754914014 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0.3172473737 0.9408345047 0.1474304300 0.1282874379 0.2614998372 0.5574251661 -0.1159259788 0.1620540827 -0.6550692358 -0.6815601995 0.036952479296 -0.3900747615 0.5692624111 -0.4454465929 END PROP VALUE Q1_RMS = 2.025197256 PROP VALUE Q1_PRMS = 1.444951153 PROP VALUE:BYATOM Q1_ATOMIC_MM 27 10 BEGIN 0.1917869651 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.5788053945 0.2337529547 0.1891596593 0.2380853993 -0.0003722730 0.075019656734 -0.074647383742 -0.011755279284 -0.002289113318 -0.007591298089 0.7622386019 -0.013948069870 -1.2599987042 -0.2208936043 -0.001832890460 -0.0005248472 0.002357737678 0.006226021353 0.046700142759 -0.001134810798 0.2072631246 0.8555205143 0.2917194027 -1.1199737480 -0.007163486233 -0.032733372851 0.039896859083 0.046250637107 -0.010691208639 -0.029569632700 -0.2631577641 -0.3012769957 -0.8714230773 -0.2128093797 0.017447279080 -0.046572747158 0.029125468078 0.007308887480 0.025378861511 0.010276601105 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-0.006801007558 -0.012191548676 0.1372783352 -0.8780046260 -0.073205942971 1.0194276251 0.017535983272 0.062502223188 -0.080038206460 -0.032587553027 0.010064030120 0.036551810626 0.1108255410 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1641863237 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.3409623190 0.072828742206 -0.6640218565 0.2281196089 -0.009464879727 0.045799603202 -0.036334723475 -0.011716973198 0.030743974410 -0.005882515195 0.1481762150 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1556336950 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.3603798336 -0.6629665565 0.2204647366 -0.2765090501 0.00041780080 -0.097391737277 0.096973936482 0.003763241705 -0.016516052809 0.024127003616 0.1870019817 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1512625641 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.2538998384 -0.2446537995 0.2246243146 0.8512175601 -0.012860799674 0.031777064366 -0.018916264692 -0.035442329231 -0.008863447361 0.007908758955 0.1474304300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1282874379 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.7008827922 0.011022504186 -0.2821814168 0.076710527598 0.039380955865 0.008202852137 -0.047583808002 -0.006413942672 0.019388708126 -0.007903241816 END CHELP 0.084971571 -0.19887187 0.95296345 -0.0096102755 -0.14775747 0.057103044 0.076828802 0.11048454 0.11457598 0.089599069 -0.33921684 0.095745540 0.10806706 -0.51947325 0.010572421 0.052850444 0.10943512 -0.15266279 0.077767920 0.087529107 -0.20029259 0.086514378 0.11173588 -0.35404090 0.10036117 0.10830237 -0.51348190 PROP VALUE:BYATOM ESPCHARGES 27 BEGIN 0.084971570946 -0.1988718657 0.9529634531 -0.009610275531 -0.1477574712 0.057103044301 0.076828802191 0.1104845443 0.1145759779 0.089599069115 -0.3392168411 0.095745540450 0.1080670643 -0.5194732525 0.010572421030 0.052850443887 0.1094351193 -0.1526627850 0.077767919915 0.087529106715 -0.2002925861 0.086514377706 0.1117358757 -0.3540409003 0.1003611727 0.1083023717 -0.5134818980 END PROP VALUE CHELP_RMS = 3.023322256 PROP VALUE CHELP_PRMS = 3.023322256 PROP VALUE:VIBS IR_INTENS 75 BEGIN 1.1369445034 2.1460774632 0.3180110145 4.8627728074 0.063397247957 0.2392561663 0.8934747158 1.2336954111 6.0445396909 0.5136377631 6.7015018074 18.3080550755 11.9062766487 0.3668359654 8.0334425373 5.2527662917 6.2859835300 7.7585528022 5.8497022787 31.7603078175 4.3515345794 4.5661529494 1.0868981187 16.5143514902 69.3118164554 6.7265264120 17.3810268690 507.7901180643 57.9377267573 13.8873364458 51.7260577134 46.0404345001 4.6033923468 28.6750984816 29.6825334746 6.2714198153 49.8712297973 38.0735026497 44.3376052273 37.8891053239 1.0897476800 9.8148128776 12.0658686117 4.0537922598 22.7422178830 10.1443090158 12.5442026430 8.9098137866 6.7880595866 15.8788941910 14.9763857083 2.1755005161 1.0345357581 4.3606053836 6.8457186354 3.0923029561 2.2619436312 5.3060953503 3.2564568953 89.4998290805 28.1830166202 20.8592819903 52.4864855755 46.4723960909 44.6970644580 85.8563436073 19.5128374782 75.5426146018 42.9609646124 92.1821871226 51.0009298451 63.8390081772 72.5083050731 64.8590371312 61.6748633033 END PROP VALUE THERMO_INFO = 11298.14999 PROP VALUE THERMO_TEMP = 298.1499939 PROP VALUE THERMO_PRESS = 1.000000000 PROP VALUE THERMO 10 BEGIN 153.7937425986 132.1605542554 0.8887220600 0.8887220600 4.3332065838 0.041045592847 0.029871924642 0.024122968845 2.9807884560 2.9807884560 END PROP VALUE ZEROPOINT = 153.7937426 PROP VALUE G_THERMO = 132.1605543 PROP VALUE H_TRAN = 0.8887220600 PROP VALUE H_ROT = 0.8887220600 PROP VALUE H_VIB = 4.333206584 PROP VALUE H_TOT = 160.4968747 PROP VALUE S_TRAN = 0.04104559285 PROP VALUE S_ROT = 0.02987192464 PROP VALUE S_VIB = 0.02412296884 PROP VALUE S_TOT = 0.09504048633 PROP VALUE C_TRAN = 2.980788456 PROP VALUE C_ROT = 2.980788456 PROP VALUE C_VIB = 34.18159455 PROP VALUE C_TOT = 40.14317146 PROP VALUE VIBS_CLAMP = 0.000000000 PROP VALUE G_THERMO_0 = 132.1605543 PROP VALUE H_TRAN_0 = 0.8887220600 PROP VALUE H_ROT_0 = 0.8887220600 PROP VALUE H_VIB_0 = 4.333206584 PROP VALUE H_TOT_0 = 160.4968747 PROP VALUE S_TRAN_0 = 0.04104559285 PROP VALUE S_ROT_0 = 0.02987192464 PROP VALUE S_VIB_0 = 0.02412296884 PROP VALUE S_TOT_0 = 0.09504048633 PROP VALUE C_TRAN_0 = 2.980788456 PROP VALUE C_ROT_0 = 2.980788456 PROP VALUE C_VIB_0 = 34.18159455 PROP VALUE C_TOT_0 = 40.14317146 PROP VALUE VIBS_CLAMP_0 = 0.000000000 PROP VALUE MIN_VIBRATIONS = 0.000000000 PROP VALUE FREQ_SCALE = 1.000000000 PROP VALUE FREQ_CLAMP_HVIB = 0.000000000 PROP VALUE FREQ_QUALITY = 1.000000000 PROP VALUE:VIBS FREQ_MODES 75 81 BEGIN -0.035447802686 -0.073723661532 0.025145060700 -0.026605453390 -0.055818263956 0.023132119000 -0.002298495331 0.043161607620 -0.032240845177 0.030882905446 0.008924575467 0.031375935545 -0.077838112096 -0.035071673671 -0.027885463249 0.046446072659 0.048954965676 -0.0002856376 -0.1071408010 -0.002905445850 -0.055167139541 -0.018444036601 -0.096415566916 0.053709612595 0.067190634734 0.004353096329 0.086692221695 -0.1107154187 -0.082450549477 -0.037529259713 -0.001370857885 0.061140094501 -0.040837386530 -0.092274886362 0.086926235475 -0.0005471022 0.024795454778 0.1221358907 -0.1137595701 -0.013835548058 0.045863513108 -0.056796379684 0.025230999098 0.010491494534 0.013108375212 0.082690269975 0.077204778636 0.057109601165 -0.005726417587 0.006336972699 -0.024586281547 0.066073539578 -0.032040198334 0.031751548238 0.1722572781 -0.017906473853 0.022856054022 0.045698814121 -0.065121689593 0.059841638884 0.019870933549 -0.098661318727 0.079327546365 0.084212953480 -0.1747509293 0.1635613942 -0.1106620585 -0.1476063942 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-0.031955859618 -0.035018109636 0.015746817974 -0.0001071926 -2.901497E-05 2.5452845E-05 END PROP STRING:VIBS FREQ_LAB 75 BEGIN " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " " A " END PROP VALUE:VIBS FREQ_VAL 75 BEGIN 96.9512903622 107.1294547082 165.8298244442 230.3008565997 277.1235589809 298.5165611051 328.0623557602 369.4747438496 426.2207574057 431.4251913583 478.0998823238 481.7588852698 499.7420354365 567.6302439442 592.9749814491 698.9531532451 827.5462802313 829.8303629389 850.5643796400 871.0961851581 875.3429002776 899.9495493946 928.4185707741 940.6381077615 954.7119887026 993.2731622580 1028.4407608 1038.8546170 1041.6416640 1070.2875385 1080.5908729 1095.6047001 1106.0745960 1171.6072275 1189.0640098 1223.3889031 1237.4234631 1240.3601031 1242.2975406 1298.2394104 1301.5739985 1319.9678195 1322.3161035 1370.2707628 1376.3293862 1379.3334036 1387.8249102 1394.4623483 1402.7320037 1417.4347288 1430.8306877 1495.0626489 1506.2186049 1508.2682219 1513.9153617 1517.9054314 1523.7132215 1534.3576499 1539.5233487 3033.2520243 3034.1382161 3043.9211061 3048.1973623 3049.1036097 3052.1873412 3055.3061171 3056.5903262 3097.4178713 3097.7783723 3101.5818350 3105.2652310 3109.7725237 3111.9471558 3123.3690369 3133.0035978 END PROP VALUE MOMENT_I_cm 3 BEGIN 0.074249439482 0.026076039512 0.025443172680 END PROP VALUE MOMENT_I 3 BEGIN 227.0408008152 646.4805436458 662.5609318569 END PROP VALUE TOTAL_MASS = 156.1150300 PROP VALUE TOTAL_WALL_TIME = 802.4532