Spartan Properties Archive 132 PROP STRING INITIAL_KEYWORDS 5 BEGIN "TSOPT" "B3LYP" "6-31G*" "FREQ" "OPTCYCLES=9000" END PROP STRING PREFERENCE_KEYWORDS 1 BEGIN "MM:CONF_SELECTION_RULE=2" END PROP STRING CALCULATION_PRODNAME = "MacSPARTAN '14" PROP STRING CALCULATION_VERSION = " 14.119_" PROP STRING CALCULATION_TARGET = "x86/Darwin" PROP STRING CALCULATION_CPUTARGET = "P4e" PROP STRING CALC_MACHINEHOSTNAME = "ngmac.ch.liv.ac.uk" PROP STRING CALC_START_TIMESTAMP = "Fri Jun 24 12:03:50 2016" PROP STRING CALC_START_TIMESTAMP2 = "2016-06-24 12:03:50.582" PROP STRING CALCULATION_EXE_PATH = "/Applications/Spartan 14.app/Contents/SharedSupport/P4e" PROP STRING CALCULATION_EXE_TIME = "2015-04-16 21:03" PROP STRING CALCULATION_PATCH_LEVEL = "p1.0.0" PROP VALUE:STATIC ORIGINAL_ATOM_COUNT = 22.00000000 PROP VALUE:BYATOM:STATIC ORIGINAL_COORDS 22 3 BEGIN 0.5107065450 1.8137037590 0.7420106700 -1.8896211770 2.7330203540 0.1906302490 1.2881289580 3.8650829000 2.0286236210 2.6013912760 4.0391377410 2.4582162620 0.6361379790 4.0254180910 3.2485471740 1.0632426200 5.1301109130 1.4914790650 -0.061037693000 -0.017040711000 -0.2383034730 -0.4719662850 0.2200167830 -1.2104958500 -1.8611059230 0.4110469060 1.6553847960 -3.0623516080 -0.4529959990 0.7452572700 -0.8579918160 -0.6526476110 2.6213145050 -2.6183423030 1.3939314920 2.8995073140 2.1824076590 0.8558645440 1.2666875010 2.2912675110 0.3265853720 2.3488214710 3.3013338120 0.9128112360 0.2752459750 3.0832235100 1.3376736860 -0.6835614740 4.4913483510 0.4442560890 0.5950102330 5.3187492750 0.4672176990 -0.086969547000 4.6602097710 0.015118271000 1.5642028010 0.3516688420 -1.2629428690 -0.031943884000 0.7497809470 -1.5822321290 0.9139850440 0.2928197470 -2.0231365160 -0.7936497230 END PROP VALUE DIPDERIV 66 3 BEGIN -0.039188694484 0.051225012718 0.1317383013 -0.1076551552 -0.2643972834 0.013245594139 0.096083508126 -0.001190632554 -0.043125147553 -0.9634839123 0.1349018735 -0.063848207599 0.3179151213 -0.6049355385 0.2141803346 -0.2090681784 0.2492428917 -0.3813431926 0.5093795606 0.1488489713 0.088037805563 0.065257858078 0.8676404984 0.1564943815 0.099290978863 0.3056642533 0.5809334686 -0.1238632676 -0.045916596791 -0.057313769454 -0.077934414891 -0.1758436237 -0.088805917223 -0.084177377815 -0.095666539381 -0.1104819297 -0.064227023690 -0.017660114057 0.018974419915 0.035464977443 -0.1942318943 -0.1153008913 0.049004293863 -0.1107518805 -0.1496954135 -0.038998904341 -0.032743320972 -0.013510271147 -0.004752640238 -0.2897380855 -0.012011037779 -0.009333945168 -0.087917982460 -0.082140652685 -0.3293365634 -0.004275288456 0.1045379985 0.062101541082 0.1551607521 0.1875958889 0.1651073967 0.1044700494 0.073042253029 0.066061063066 -0.012902446870 -0.086245679337 -0.051452090256 -0.1185675548 -0.1443717040 -0.080572055589 -0.035805944214 -0.1658769622 1.9553714795 0.1190500938 -0.3378823110 0.1887335206 1.4033479935 -0.2530829623 -0.4398153763 -0.2437604315 1.3134698135 -0.3362962654 -0.066821903825 0.015401123167 -0.084366386559 -0.2985014021 0.003235593143 0.025972027429 -0.006784268447 -0.2359721396 -0.3336625456 -0.039596900305 0.065122520368 -0.1790147080 -0.2443582888 0.090155221832 0.1651599542 0.028911086668 -0.2984103818 -0.3660448522 -0.018783753960 0.1037886070 0.031812160219 -0.2679376236 -0.007196196994 0.1264603249 0.019925130091 -0.3508292075 1.8177525349 -0.2874428625 0.1302278374 -0.8389801752 0.7429333708 -0.2734251117 0.6294373243 -0.2343858747 0.7601188959 -0.9173250707 0.1128885923 -0.1318088453 0.5325514144 -0.5710341507 0.4103576408 -0.5142233479 0.3488193465 -0.8442393200 -0.9267144880 -0.014475020740 0.082215279691 0.3839160921 -0.1541120508 -0.067809253828 -0.1967109907 -0.064234397514 -0.002977312986 0.034089963473 0.036563731830 -0.055557825395 0.021467380621 0.085043433879 0.066915626885 0.001075330959 0.054365776524 -0.0005650506 0.083322833254 0.012157206113 -0.069332600360 -0.1659436221 -0.1065486656 -0.1261588929 0.2067103480 -0.1410176900 0.057125496862 -0.099420207647 -0.010440897731 0.039728233686 -0.042890962064 0.1035286873 0.042608575912 0.027380739002 0.044567628110 0.036508560223 0.1105442543 -0.020953898790 0.035509289561 0.036442706381 0.095247356666 0.061370379768 -0.025463264858 0.060133063627 0.002690398366 -0.3020393763 -0.049099564029 0.073888734625 -0.072128077692 -0.066804658486 -0.014268548548 0.015985483885 -0.1655113720 -0.098944416913 0.080436042839 0.004580029265 -0.036596181716 -0.0004009009 0.040209121502 0.005295968970 -0.011723322971 0.072030163108 -0.046847762431 0.1836434397 0.00089705820 -0.037074459542 -0.050143639032 -0.1361003941 -0.1490246901 -0.036579850534 -0.1011023756 -0.012439996503 END PROP STRING INPUT_STRUCT_HASH1 = "ba94b12dac68a8389c525f28be1cf6de" PROP VALUE SCF_ITERS = 2.000000000 PROP VALUE SCF_CTIME = 12.07330100 PROP VALUE SCF_WTIME = 12.13440000 PROP VALUE SCF0_TIME 1 2 BEGIN 12.0733010000 12.1344000000 END PROP VALUE CORR_ENERGIES 1 BEGIN -3318.2941275 END PROP VALUE QM_DIPOLE 3 BEGIN 2.0545375855 2.4810883982 1.1104367343 END PROP VALUE QM_QUADPOLE 6 BEGIN 10.4458397876 3.4692628145 -13.9151026021 28.3657101123 -10.8835056201 12.8531807543 END PROP VALUE QM_OCTPOLE 10 BEGIN 429.5121318135 25.1883766115 -37.3669512697 -48.9534913883 -65.1733436325 -210.2578206905 97.8653392567 -219.2543111230 102.5402949022 23.7651147768 END PROP VALUE:BYATOM GRADIENT 22 3 BEGIN 2.6517590E-05 1.1914227E-05 6.4964890E-06 -8.235898E-06 1.3385744E-05 7.5233333E-06 9.4745081E-06 -0.0002227653 -0.0001423920 0.00021358934 -3.345309E-05 7.0486437E-05 -0.0001517360 -2.366032E-05 0.00024315019 -4.778800E-05 0.00023817748 -0.0001377769 -1.893805E-05 1.3000516E-05 -2.191025E-05 -6.485794E-06 2.2003491E-05 -2.536491E-05 4.4126926E-06 -1.577463E-05 -2.059234E-06 -7.420431E-06 -1.348794E-06 -4.480490E-06 5.4608508E-06 -8.453368E-06 -9.125253E-06 -2.314544E-05 -3.496177E-06 2.7861209E-05 -2.562292E-06 -7.764416E-06 4.8577468E-06 -1.414032E-05 -2.603485E-05 -3.928976E-05 -8.770041E-05 1.6616325E-05 -1.324998E-06 2.0778885E-07 -1.232027E-05 -1.666718E-05 9.7501689E-05 -1.508221E-05 4.7995990E-05 3.2736682E-05 3.8989161E-05 3.5619800E-05 1.5421861E-05 3.3012553E-05 3.9517520E-05 -2.983647E-06 -1.273256E-05 -2.833195E-05 -1.125730E-05 -1.542854E-05 -1.935058E-05 -2.292972E-05 1.1212855E-05 -3.543914E-05 END PROP VALUE GRAD_INFO 10 BEGIN 0.00056651832 0.00028758587 0.00012078211 0.00024315019 6.9733584E-05 5.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 END PROP VALUE GNORM = 3.209430014E-07 PROP VALUE drvTime 1 2 BEGIN 1029.0400000 1081.1726820 END PROP VALUE QC_OPTCYCLES = 304.0000000 PROP VALUE QC0_TIME 1 2 BEGIN 17588.1800000 18120.1141090 END PROP VALUE QC_MEMSTAT 2 BEGIN 195.5354614258 297.8467407227 END PROP VALUE IR_INTENS0 60 BEGIN 15.2743857029 0.3511543265 3.7843920784 1.4372238002 1.0488360842 0.1856906150 0.1651883990 4.7037477047 1.6583888264 4.6620148308 5.5831061957 1.4864257747 3.2491020987 15.2441082943 2.9007831604 2.0044739770 0.2527375434 0.7660342420 8.5668046745 4.9253078588 1.3287646411 85.9524209774 5.0520890403 52.0795879147 33.4769370650 13.9985272837 201.8108753782 58.7030824190 148.4161118143 53.0521947402 86.4725445018 16.8642414808 285.6284353793 21.1196631759 11.9391237175 12.1392206841 21.5056828468 174.4717448954 5.0292308301 6.7458296738 4.0188175534 56.8386758118 8.3658878733 18.3480625850 46.2340076446 5.4480330120 35.5896701345 258.4848237299 187.5449775283 48.1483336737 108.9823469604 84.1927446626 29.8087373909 37.5406290666 11.1367379655 32.3179751694 10.6960453649 11.7228140727 3.5190335033 4.0534585052 END PROP VALUE GX_ZPVE = 89.14481927 PROP VALUE GX_THERMO 6 BEGIN 89.1448192716 96.0752348773 0.8888115018 0.8888115018 0.5925410012 2.4359771851 END PROP VALUE MULTI_STEP_ENERGIES 4 BEGIN 2001.0000000 -3318.2941275 2002.0000000 -3318.2941275 END PROP VALUE QC2_TIME 1 2 BEGIN 1261.1000000 1320.9618370 END 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 NUMBASISFN = 206.0000000 PROP VALUE NUMELECTRONS = 122.0000000 PROP VALUE ARCCHARGE = 0.000000000 PROP VALUE ARCMULT = 1.000000000 PROP VALUE HOMO_N = 61.00000000 PROP VALUE E_KCAL = -2082261.289 PROP STRING DO_QSAR = "STARTED" PROP VALUE:BYATOM ATOMIC_CPK_VOLUME 22 BEGIN 4.8389754934 25.7051482370 23.3810175848 3.5550975106 3.5563523287 3.5548723086 18.7572888067 1.5686710684 26.9885280632 4.1955783814 4.2237976377 4.2698079109 17.1670251480 7.5930893634 15.1578877168 1.5211516764 20.7730752882 1.5238410657 1.5234378114 20.6090344272 1.5410769590 1.5535409653 END PROP VALUE:BYATOM ATOMIC_CPK_AREA 22 BEGIN 4.8646007224 33.9184524002 22.8854622662 8.9410865186 8.9431781674 8.9407111297 13.7094666891 5.4390107352 21.9527432074 10.0122121640 10.0598122190 10.1375451498 9.8535441757 14.6412581922 13.6594803918 5.3443547691 22.0863727428 5.3497376305 5.3489307100 20.5936767688 5.3709591254 5.4089758550 END PROP VALUE CPKVOLUME = 213.5582958 PROP VALUE CPKAREA = 267.4615717 PROP VALUE OVALITY = 1.547983425 PROP VALUE WEIGHT = 424.1230000 PROP VALUE WEIGHT_ISO = 424.1235900 PROP VALUE E_HOMO = -0.2062916599 PROP VALUE E_LUMO = -0.06615722278 PROP VALUE TOT_ELECTRONEG = 0.1362244414 PROP VALUE TOT_HARDNESS = 0.07006721857 PROP VALUE EST_POLARIZ = 57.79548737 PROP STRING:MSG LogP_GC = "FAILED" PROP VALUE MO_ENERGY 206 BEGIN -482.8445235200 -77.1267388500 -62.5035892340 -56.3233205820 -56.3219331180 -56.3212702980 -19.1537287630 -10.2816379490 -10.2102321220 -10.2077173910 -10.1750353420 -10.1679326510 -8.6906212877 -6.6005327134 -6.5164133761 -6.5113482179 -6.5090247966 -4.7623493396 -4.7622973384 -4.7589167031 -3.3577676640 -2.6108945622 -2.6099414671 -2.6080602049 -2.6040463690 -2.6038913319 -2.0859129172 -2.0834601431 -2.0591454055 -1.0479419049 -0.7891553828 -0.7570103950 -0.7318309429 -0.6883539055 -0.6406888855 -0.5443548179 -0.5258570243 -0.5086370857 -0.4865392736 -0.4494240069 -0.4390474865 -0.4303695995 -0.4288038556 -0.4102102538 -0.3974992635 -0.3953170991 -0.3829648876 -0.3657508254 -0.3506262374 -0.3458235829 -0.3438306754 -0.3141212740 -0.3048485301 -0.2883922681 -0.2829591285 -0.2788288983 -0.2735889277 -0.2672583571 -0.2571514450 -0.2371087522 -0.2062916599 -0.066157222781 -0.055938084433 -0.031169110682 -0.007995841933 0.006131415426 0.018508216689 0.022761699534 0.033629493154 0.041723249625 0.046106218347 0.060338578169 0.071625033328 0.079930833971 0.089731140454 0.1147908288 0.1171057087 0.1375450839 0.1484777303 0.1619837448 0.1741615587 0.1774801737 0.2065017412 0.2139254761 0.2171004965 0.2294990309 0.2437874621 0.2661592560 0.2741113751 0.2814983989 0.2921614442 0.3069064207 0.3105413031 0.3281227832 0.3377523679 0.3428340332 0.3708785606 0.3818858233 0.3861039183 0.4065142565 0.4193673001 0.4283201536 0.4524698366 0.4784595907 0.4981385703 0.5094666720 0.5282997849 0.5401208320 0.5513163372 0.5606712651 0.5805814290 0.5987711302 0.6141188679 0.6252422471 0.6292337688 0.6498717206 0.6677100210 0.6726210324 0.6757838875 0.6828563089 0.6870976644 0.6985113313 0.7066043716 0.7450477092 0.7575304941 0.7640677052 0.7756532794 0.7913155168 0.8136347241 0.8223927227 0.8400537563 0.8713322878 0.8867346161 0.8897187483 0.9025778496 0.9089400547 0.9202449130 0.9286611509 0.9361520990 0.9520226725 0.9687046840 0.9828125062 0.9964071236 1.0196772028 1.0319886855 1.0606036277 1.0673388122 1.1111459444 1.1231420683 1.1365494351 1.1516036049 1.1694190377 1.1756802932 1.1796434328 1.2763702488 1.3039315092 1.3745137180 1.3966110430 1.4952466212 1.5084727252 1.5655495631 1.6128459741 1.6459273917 1.6710525702 1.7211713676 1.7318894033 1.8218757733 1.8503985533 1.8872280907 1.8965222629 1.9212658540 1.9614310209 1.9782637602 1.9810412027 2.0537337695 2.1598584705 2.1739584631 2.2094562961 2.2744362095 2.3184739024 2.3844115270 2.4126578707 2.5205526404 2.5662130893 2.6303413383 2.6361237078 2.7639136649 2.8031006777 2.9551862399 3.0627793492 3.3825679746 4.0006712803 4.1140820981 4.2138314865 4.2395810618 4.3451674384 4.4568523342 4.7458061159 4.7497105315 4.7689987850 4.8595076211 4.8863850125 6.3443498632 13.7722696590 31.1436439410 90.4756994710 END DIPOLE 1.9136004 2.4045364 1.3412119 PROP VALUE DIPOLE_VEC 3 BEGIN 1.9136004090 2.4045363581 1.3412118648 END PROP VALUE DIPOLE_MAG = 3.352985370 PROP VALUE Q_MINUS_MUL = -0.4177394859 PROP VALUE Q_PLUS_MUL = 0.1810364718 MULLIKEN -0.13393953 -0.20853916 0.056220097 0.053532726 0.055785647 0.056881889 -0.23864079 0.15163506 0.34192650 -0.035784705 -0.0072130290 -0.070749453 0.30798782 -0.41773949 -0.092635939 0.16762936 -0.30309583 0.16044677 0.18103647 -0.32115046 0.15929721 0.13710883 PROP VALUE:BYATOM MULCHARGES 22 BEGIN -0.1339395274 -0.2085391648 0.056220096869 0.053532725758 0.055785647188 0.056881888597 -0.2386407864 0.1516350580 0.3419264976 -0.035784705405 -0.007213028973 -0.070749453300 0.3079878201 -0.4177394859 -0.092635939164 0.1676293586 -0.3030958280 0.1604467734 0.1810364718 -0.3211504550 0.1592972054 0.1371088287 END PROP VALUE Q_MINUS_NAO = -0.6563468738 PROP VALUE Q_PLUS_NAO = 0.2430836814 NPA 0.74699516 -0.47638688 -0.043109181 0.030032662 0.032890729 0.033213323 -0.65634687 0.22287545 1.1036431 -0.23927118 -0.22032699 -0.26972532 0.28790173 -0.53371869 -0.34360492 0.24308368 -0.33887136 0.22468727 0.23105737 -0.46701828 0.21964744 0.21235191 PROP VALUE:BYATOM NATCHARGES 22 BEGIN 0.7469951634 -0.4763868849 -0.043109181433 0.030032661563 0.032890729191 0.033213323393 -0.6563468738 0.2228754507 1.1036431462 -0.2392711778 -0.2203269932 -0.2697253241 0.2879017343 -0.5337186867 -0.3436049161 0.2430836814 -0.3388713600 0.2246872714 0.2310573657 -0.4670182843 0.2196474440 0.2123519056 END PROP VALUE:ATOMPAIR MULL_BONDORDER 35 3 BEGIN 1 2 0.3129346600 1 3 0.5499366400 1 7 0.7717452877 1 9 0.1369885540 1 13 0.7601006141 1 14 0.1805012344 1 15 0.049027033115 1 17 0.028499237537 1 20 0.078760057301 2 9 0.6662583660 2 13 0.046638018113 3 4 0.9389545215 3 5 0.9382888725 3 6 0.9385821122 3 7 0.051993892555 3 13 0.030555922816 7 8 0.8934380620 7 9 0.082231652224 7 13 0.1174881406 7 14 0.039278384097 7 20 1.8866734209 9 10 0.9240971615 9 11 0.8996290394 9 12 0.9060244154 9 20 0.040261548407 13 14 1.7474886962 13 15 0.9643780594 13 17 0.025847709061 14 17 0.062519206492 15 16 0.9180416830 15 17 1.8853460554 17 18 0.9303436079 17 19 0.9201215991 20 21 0.9185957219 20 22 0.9259634884 END PROP VALUE MULL_ATOMCLASS 37 BEGIN 12.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 5.0000000000 0.0000000 1.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000000 0.0000000 2.0000000000 END PROP VALUE MULL_BONDCLASS_C_H 18 BEGIN 6.0000000000 6.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 6.5354774117 7.1188072431 5.5084450914 5.5065041623 5.0544215704 6.5388058513 4.6401987334 4.2605944389 3.9126516232 5.0572058853 4.6429721002 4.2627055683 END PROP VALUE MULL_BONDCLASS_C_C 18 BEGIN 3.0000000000 1.0000000000 2.0000000000 0.0000000 0.0000000 0.0000000 4.1724849152 5.8199768766 2.1630086044 4.7363975358 8.0440913874 2.0973777772 14.3140974739 26.1699290986 48.5596026002 1.5637173160 1.1333646013 0.8234509010 END PROP VALUE MULL_BONDCLASS_C_O 18 BEGIN 1.0000000000 0.0000000 1.0000000000 0.0000000 0.0000000 0.0000000 1.2079932173 1.4592476130 0.8278192176 1.7474886962 3.0537167435 0.5722497674 5.3363354908 9.3251859496 16.2956570374 0.6852846570 0.5672918086 0.4696150612 END PROP VALUE MULL_BONDCLASS_P_H 18 BEGIN 3.0000000000 3.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 4.2437164206 6.0030430804 2.1207826347 2.8158255062 2.6429579831 3.1962210506 2.4807032514 2.3284097512 2.1854659251 1.4992396764 1.0598538452 0.7492398996 END PROP STRING:TAGGED MULL_WHATOMTYPES 7 2 BEGIN "Br" "1" "C2" "5" "H" "12" "O" "1" "P" "1" "Pd" "1" "Sn" "1" END PROP STRING:TAGGED MULL_WHBONDTYPES 9 2 BEGIN "Br_Sn_s" "1" "C2_C2_d" "2" "C2_C2_s" "1" "C2_H_s" "6" "C2_O_d" "1" "C2_Pd_s" "2" "H_P_s" "3" "H_Sn_s" "3" "P_Pd_s" "1" END PROP VALUE:ATOMPAIR LOW_BONDORDER 49 3 BEGIN 1 2 0.5290308650 1 3 0.8355561484 1 4 0.025467741176 1 5 0.030079005001 1 6 0.030382593421 1 7 0.8973973671 1 8 0.055559161864 1 9 0.3671931709 1 11 0.070087923910 1 13 0.9193331140 1 14 0.2559041215 1 15 0.1289155808 1 17 0.039577231805 1 20 0.1370950596 2 3 0.027913563678 2 9 0.8549691218 2 12 0.029301347649 2 13 0.051015330957 3 4 0.9577403914 3 5 0.9567854292 3 6 0.9570709401 3 7 0.073455343221 7 8 0.8644938139 7 9 0.083211542412 7 13 0.086442230767 7 14 0.042088102105 7 20 2.0192040938 7 21 0.027949642857 7 22 0.028015968882 8 20 0.027916009160 9 10 0.9285259451 9 11 0.8580874366 9 12 0.9191841882 9 20 0.046669245843 13 14 2.1669565738 13 15 1.0449752247 13 16 0.027216822295 13 17 0.083047904248 14 15 0.075110284928 14 17 0.070161961144 15 16 0.8716663283 15 17 2.0000274388 15 18 0.031347639416 15 19 0.028700995593 16 17 0.028042278524 17 18 0.9227527360 17 19 0.9126507006 20 21 0.9029008511 20 22 0.9144804921 END PROP VALUE LOW_ATOMCLASS 37 BEGIN 12.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 5.0000000000 0.0000000 1.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000000 0.0000000 2.0000000000 END PROP VALUE LOW_BONDCLASS_C_H 18 BEGIN 6.0000000000 6.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 6.5354774117 7.1188072431 5.5084450914 5.3889449221 4.8430601727 6.6844560031 4.3550756615 3.9185659060 3.5278484940 5.0572058853 4.6429721002 4.2627055683 END PROP VALUE LOW_BONDCLASS_C_C 18 BEGIN 3.0000000000 1.0000000000 2.0000000000 0.0000000 0.0000000 0.0000000 4.1724849152 5.8199768766 2.1630086044 5.0642067573 9.1692681489 1.9521982652 17.3740832235 33.8167225060 66.8143453311 1.5637173160 1.1333646013 0.8234509010 END PROP VALUE LOW_BONDCLASS_C_O 18 BEGIN 1.0000000000 0.0000000 1.0000000000 0.0000000 0.0000000 0.0000000 1.2079932173 1.4592476130 0.8278192176 2.1669565738 4.6957007929 0.4614767144 10.1753797020 22.0496059367 47.7805385351 0.6852846570 0.5672918086 0.4696150612 END PROP VALUE LOW_BONDCLASS_P_H 18 BEGIN 3.0000000000 3.0000000000 0.0000000 0.0000000 0.0000000 0.0000000 4.2437164206 6.0030430804 2.1207826347 2.8715967607 2.7486897992 3.1341453286 2.6310438278 2.5184336322 2.4106436396 1.4992396764 1.0598538452 0.7492398996 END PROP STRING:TAGGED LOW_WHATOMTYPES 7 2 BEGIN "Br" "1" "C2" "5" "H" "12" "O" "1" "P" "1" "Pd" "1" "Sn" "1" END PROP STRING:TAGGED LOW_WHBONDTYPES 10 2 BEGIN "Br_Pd_s" "1" "Br_Sn_s" "1" "C2_C2_d" "2" "C2_C2_s" "1" "C2_H_s" "6" "C2_O_d" "1" "C2_Pd_s" "2" "H_P_s" "3" "H_Sn_s" "3" "P_Pd_s" "1" END PROP VALUE CHELP_INFO = 1025.501000 PROP VALUE:BYATOM EPN_AU 22 BEGIN -16.3274803268 -175.6959266362 -54.0872143796 -1.0461936677 -1.0445389392 -1.0450929002 -14.7564872703 -1.1284437996 -1.5912103592 -1.0949684265 -1.0934410190 -1.1086487181 -14.6519005082 -22.3147778689 -14.7224345565 -1.0952295855 -14.7196834448 -1.0876378597 -1.0925830701 -14.7611235685 -1.1306488287 -1.1263658074 END PROP VALUE EPN_O = -22.31477787 PROP VALUE Q1_POINTS = 112.0000000 PROP VALUE Q1_COORDS 112 3 BEGIN 1.5214004000 0.6320581000 -0.5596152000 1.3214004000 0.6320581000 -0.5596152000 1.4214004000 0.7320581000 -0.5596152000 1.4214004000 0.5320581000 -0.5596152000 1.4214004000 0.6320581000 -0.4596152000 1.4214004000 0.6320581000 -0.6596152000 1.3636653741 0.5743230741 -0.6173502259 1.4791354259 0.6897931259 -0.6173502259 1.4791354259 0.5743230741 -0.5018801741 1.3636653741 0.6897931259 -0.5018801741 -3.4246219000 2.2238409000 -1.6390983000 -3.6246219000 2.2238409000 -1.6390983000 -3.5246219000 2.3238409000 -1.6390983000 -3.5246219000 2.1238409000 -1.6390983000 -3.5246219000 2.2238409000 -1.5390983000 -3.5246219000 2.2238409000 -1.7390983000 -3.5823569259 2.1661058741 -1.6968333259 -3.4668868741 2.2815759259 -1.6968333259 -3.4668868741 2.1661058741 -1.5813632741 -3.5823569259 2.2815759259 -1.5813632741 2.2117614000 4.4273703000 1.9522549000 2.0117614000 4.4273703000 1.9522549000 2.1117614000 4.5273703000 1.9522549000 2.1117614000 4.3273703000 1.9522549000 2.1117614000 4.4273703000 2.0522549000 2.1117614000 4.4273703000 1.8522549000 2.0540263741 4.3696352741 1.8945198741 2.1694964259 4.4851053259 1.8945198741 2.1694964259 4.3696352741 2.0099899259 2.0540263741 4.4851053259 2.0099899259 4.4211581000 4.8460523000 3.2314672000 0.4852491000 4.9869467000 3.9989838000 1.9530084000 6.8018658000 0.7352658000 1.1238391000 -2.4614065000 -2.8963410000 0.9238391000 -2.4614065000 -2.8963410000 1.0238391000 -2.3614065000 -2.8963410000 1.0238391000 -2.5614065000 -2.8963410000 1.0238391000 -2.4614065000 -2.7963410000 1.0238391000 -2.4614065000 -2.9963410000 0.9661040741 -2.5191415259 -2.9540760259 1.0815741259 -2.4036714741 -2.9540760259 1.0815741259 -2.5191415259 -2.8386059741 0.9661040741 -2.4036714741 -2.8386059741 0.5323897000 -1.8737707000 -4.8180367000 -3.3899301000 -1.7635615000 1.3310266000 -3.5899301000 -1.7635615000 1.3310266000 -3.4899301000 -1.6635615000 1.3310266000 -3.4899301000 -1.8635615000 1.3310266000 -3.4899301000 -1.7635615000 1.4310266000 -3.4899301000 -1.7635615000 1.2310266000 -3.5476651259 -1.8212965259 1.2732915741 -3.4321950741 -1.7058264741 1.2732915741 -3.4321950741 -1.8212965259 1.3887616259 -3.5476651259 -1.7058264741 1.3887616259 -4.9742600000 -3.9327810000 -0.5275508000 -1.0029213000 -2.9515331000 3.0192016000 -5.5619912000 -0.4551792000 3.4708032000 4.7220354000 -1.0992211000 0.5485754000 4.5220354000 -1.0992211000 0.5485754000 4.6220354000 -0.9992211000 0.5485754000 4.6220354000 -1.1992211000 0.5485754000 4.6220354000 -1.0992211000 0.6485754000 4.6220354000 -1.0992211000 0.4485754000 4.5643003741 -1.1569561259 0.4908403741 4.6797704259 -1.0414860741 0.4908403741 4.6797704259 -1.1569561259 0.6063104259 4.5643003741 -1.0414860741 0.6063104259 4.7570106000 -2.4236208000 2.4075561000 4.5570106000 -2.4236208000 2.4075561000 4.6570106000 -2.3236208000 2.4075561000 4.6570106000 -2.5236208000 2.4075561000 4.6570106000 -2.4236208000 2.5075561000 4.6570106000 -2.4236208000 2.3075561000 4.5992755741 -2.4813558259 2.3498210741 4.7147456259 -2.3658857741 2.3498210741 4.7147456259 -2.4813558259 2.4652911259 4.5992755741 -2.3658857741 2.4652911259 7.0321698000 -0.4535921000 -0.9495759000 6.8321698000 -0.4535921000 -0.9495759000 6.9321698000 -0.3535921000 -0.9495759000 6.9321698000 -0.5535921000 -0.9495759000 6.9321698000 -0.4535921000 -0.8495759000 6.9321698000 -0.4535921000 -1.0495759000 6.8744347741 -0.5113271259 -1.0073109259 6.9899048259 -0.3958570741 -1.0073109259 6.9899048259 -0.5113271259 -0.8918408741 6.8744347741 -0.3958570741 -0.8918408741 6.6321679000 0.4660245000 -2.7596542000 9.3476639000 -0.9357437000 -0.055867000000 9.1476639000 -0.9357437000 -0.055867000000 9.2476639000 -0.8357437000 -0.055867000000 9.2476639000 -1.0357437000 -0.055867000000 9.2476639000 -0.9357437000 0.044133000000 9.2476639000 -0.9357437000 -0.1558670000 9.1899288741 -0.9934787259 -0.1136020259 9.3053989259 -0.8780086741 -0.1136020259 9.3053989259 -0.9934787259 0.001868025883 9.1899288741 -0.8780086741 0.001868025883 10.9371443000 -0.4377501000 -1.1111171000 9.4962582000 -1.8546247000 1.7632484000 1.2910437000 -4.9368788000 -2.4096404000 1.0910437000 -4.9368788000 -2.4096404000 1.1910437000 -4.8368788000 -2.4096404000 1.1910437000 -5.0368788000 -2.4096404000 1.1910437000 -4.9368788000 -2.3096404000 1.1910437000 -4.9368788000 -2.5096404000 1.1333086741 -4.9946138259 -2.4673754259 1.2487787259 -4.8791437741 -2.4673754259 1.2487787259 -4.9946138259 -2.3519053741 1.1333086741 -4.8791437741 -2.3519053741 1.6803514000 -5.6671266000 -0.5474263000 0.8422795000 -6.3596890000 -3.8629536000 END PROP VALUE Q1_CHARGES 112 BEGIN 7.7328550111 17.1936468003 -2.0889152016 -3.2390541096 -6.4096987569 -13.2748287942 1.2792050074 5.5370526856 -0.062457403393 -5.8441711800 -32.9794221619 13.5482951402 26.9349670141 5.1375921056 -10.2061708170 0.028899692232 -14.9197007956 5.7739188073 31.7721338556 -25.4830663947 39.5328505482 41.2533993654 -23.5073224031 -27.9893125276 -32.2368599825 1.8248106338 -16.4512428778 -16.4661069350 21.0917315420 12.8601048396 -0.010336754037 0.035015189055 0.1345006727 7.5031977441 5.4414009293 -8.0010428704 2.4717254157 -5.9551116632 -0.9456749724 -4.4546230816 -7.3085631627 6.7292170761 4.4764622829 0.3125814637 -65.2643960841 -54.4814856678 36.8564005472 46.9551194290 9.4460291507 25.6937471222 -12.2293134734 0.4604037870 3.4319126672 9.5635159141 -0.1200148103 -0.008157089306 -0.1500305901 -0.3775224272 -6.4462228167 3.6756875841 3.3565932669 1.2507878632 -1.2865358210 2.0851206770 -0.057892259954 -0.4579100803 -1.5719211141 -4.8415115496 -10.4160581150 5.1721004649 -2.0925229550 8.2989770108 3.2901923537 8.1308012489 -2.8696529165 -1.8811045973 -3.1675064304 4.3985494223 -8.3724518577 -5.8834046928 -6.9067957546 11.3151066829 5.3430305289 6.1653020795 -3.5720619877 -2.6952670663 -0.004652025181 0.2225799398 -1.1824675484 -2.8440187705 5.2827853303 9.0970369308 -10.8836846615 0.045369727689 -6.0526285149 -3.1057411957 2.2533712724 6.7953598399 0.2061030741 0.2341517168 -8.9742047940 -8.0923206956 -7.5714101525 9.3544474309 12.2636207899 3.2808016816 -3.8457452737 10.2447290843 -9.0787763711 1.4649788742 0.1628806456 0.2159150456 END PROP VALUE Q1_RMS = 4.405664908 PROP VALUE Q1_PRMS = 6.349759705 PROP VALUE:BYATOM Q1_ATOMIC_MM 22 10 BEGIN 0.8236340585 -0.9312590987 0.068701033120 -0.1220937767 1.0068037028 -0.2137977767 -0.7930059261 0.1710994847 0.020493204020 -0.1350136875 -0.3925535544 -0.3872857290 0.1749802827 -0.3364107942 -0.8170775311 1.2608128823 -0.4437353512 -0.2075704152 0.4916862002 -1.0482686569 -0.087947797064 0.7683475388 -0.070934619662 1.1551057206 3.2743754619 -2.0625112518 -1.2118642101 -0.8992679060 0.1109001754 -0.1105003868 -0.010336754037 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.035015189055 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1345006727 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.043012302220 0.4357633078 -3.4107561912 2.0970191338 0.5153243393 -0.2299965512 -0.2853277882 -0.3088891139 0.068675679596 0.008084839457 0.3125814637 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4319333921 -1.7780657781 0.1951174468 -0.4955656297 -4.8204018871 3.3920195008 1.4283823863 -0.3330349281 -0.2531122396 -0.088194604894 -0.1200148103 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.008157089306 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.1500305901 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1701848718 1.3912807596 -0.3967911684 0.049550763942 -0.2776242601 0.2813901706 -0.003765910495 0.054560010504 0.043800998524 0.013838188250 -0.3762854856 -0.008605992904 0.043407000518 -0.2397895910 -0.6076404171 0.1321625986 0.4754778185 0.1386473537 0.1652356772 0.1306361868 -0.2126446707 1.4220559329 -0.7738495519 0.7410709090 -0.1589000588 -0.5145891850 0.6734892438 0.071183282548 0.094765849582 0.1671335242 0.2225799398 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.5946175900 0.1882161260 0.1294690317 -0.1060194183 -0.1559244951 0.5866688028 -0.4307443077 -0.2448521115 -0.1007116449 0.021451186129 0.2061030741 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2341517168 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.9538794260 0.2962726732 -0.6869936929 0.2268233480 -0.6920495077 0.068426658340 0.6236228493 0.1884462070 -0.3312852052 -0.047696866839 0.1628806456 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2159150456 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 END CHELP 0.48169260 -0.26270317 -0.28980914 0.12490446 0.10788413 0.099900506 -0.58555271 0.14517578 0.60495986 -0.10229726 -0.13598273 -0.15577046 0.16591429 -0.35671471 0.013504628 0.030113618 -0.36949279 0.17569091 0.19592455 -0.066322669 0.092782359 0.086197962 PROP VALUE:BYATOM ESPCHARGES 22 BEGIN 0.4816925997 -0.2627031721 -0.2898091376 0.1249044619 0.1078841277 0.099900505529 -0.5855527108 0.1451757772 0.6049598597 -0.1022972636 -0.1359827344 -0.1557704551 0.1659142865 -0.3567147080 0.013504627547 0.030113618306 -0.3694927937 0.1756909081 0.1959245506 -0.066322668579 0.092782359326 0.086197961847 END PROP VALUE CHELP_RMS = 5.651463782 PROP VALUE CHELP_PRMS = 5.651463782 PROP VALUE:VIBS IR_INTENS 60 BEGIN 15.2477989206 0.3551605717 3.7790213709 1.4326223678 1.0465240691 0.1856395937 0.1704113262 4.7568771011 1.6524620612 4.7098705520 5.4219987247 1.4649248728 3.2400301072 15.1257428512 2.8835108220 1.9952378145 0.2531358377 0.7601156138 8.5458862864 4.9155343368 1.3360662555 85.9276851419 5.0599851607 51.6705712473 33.8138974088 13.9821825563 196.0440751142 64.4008297026 148.4402816424 53.1096754318 86.4564484349 16.7490738456 285.6832717275 21.1403271664 11.7500756997 12.1413307192 21.4428879749 174.4542062307 5.0320837481 6.7412131920 4.0177658749 56.8364660495 8.3785431871 18.3086602158 46.2589857666 5.4398374990 35.5259131457 258.3409067108 187.5070885140 48.0958185520 108.9658105398 84.1846900650 29.8047220726 37.5339940056 11.1340407408 32.3243566360 10.6924723597 11.7198410607 3.5134814909 4.0529054592 END PROP VALUE THERMO_INFO = 11298.14999 PROP VALUE THERMO_TEMP = 298.1499939 PROP VALUE THERMO_PRESS = 1.000000000 PROP VALUE THERMO 10 BEGIN 89.1294194242 62.6068498858 0.8887220600 0.8887220600 7.2266086342 0.044024687593 0.033325801730 0.043793580458 2.9807884560 2.9807884560 END PROP VALUE ZEROPOINT = 89.12941942 PROP VALUE G_THERMO = 62.60684989 PROP VALUE H_TRAN = 0.8887220600 PROP VALUE H_ROT = 0.8887220600 PROP VALUE H_VIB = 7.226608634 PROP VALUE H_TOT = 98.72595355 PROP VALUE S_TRAN = 0.04402468759 PROP VALUE S_ROT = 0.03332580173 PROP VALUE S_VIB = 0.04379358046 PROP VALUE S_TOT = 0.1211440698 PROP VALUE C_TRAN = 2.980788456 PROP VALUE C_ROT = 2.980788456 PROP VALUE C_VIB = 33.90778816 PROP VALUE C_TOT = 39.86936507 PROP VALUE VIBS_CLAMP = 26.00000000 PROP VALUE G_THERMO_0 = 62.60684989 PROP VALUE H_TRAN_0 = 0.8887220600 PROP VALUE H_ROT_0 = 0.8887220600 PROP VALUE H_VIB_0 = 7.226608634 PROP VALUE H_TOT_0 = 98.72595355 PROP VALUE S_TRAN_0 = 0.04402468759 PROP VALUE S_ROT_0 = 0.03332580173 PROP VALUE S_VIB_0 = 0.04379358046 PROP VALUE S_TOT_0 = 0.1211440698 PROP VALUE C_TRAN_0 = 2.980788456 PROP VALUE C_ROT_0 = 2.980788456 PROP VALUE C_VIB_0 = 33.90778816 PROP VALUE C_TOT_0 = 39.86936507 PROP VALUE VIBS_CLAMP_0 = 26.00000000 PROP VALUE MIN_VIBRATIONS = 0.000000000 PROP VALUE FREQ_SCALE = 1.000000000 PROP VALUE FREQ_CLAMP_HVIB = 0.5000000000 PROP VALUE FREQ_QUALITY = 1.000000000 PROP VALUE:VIBS FREQ_MODES 60 66 BEGIN 0.038814365291 0.007916513598 -0.010165398377 -0.011612810726 -0.022480557165 0.025465471606 0.021668510513 0.003863609621 -0.007708767361 0.026527117481 0.009352579397 -0.018099602597 0.032857965548 -0.004061243752 0.004300124651 0.007930748805 0.009251716361 0.003550851007 0.049758750772 0.006641444321 -0.009796704559 0.046624784365 -0.004275696994 -0.012718697908 -0.058343971494 0.002781835020 -0.0001470521 0.1385734462 -0.1046059314 -0.027263032760 -0.014193198241 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" 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 60 BEGIN -61.4264289903 27.2927366457 29.7509899445 34.2974550248 50.4589046549 61.8613282103 79.5164331136 85.9550259927 90.9653755142 98.8087738488 112.9391671863 136.6397166791 157.1548165828 193.7339310359 200.7162146156 220.9977862644 281.7842056332 300.4067172480 335.7939393464 385.8373356162 424.1400871309 434.3695235907 469.5152835532 480.7528352138 495.8757335133 508.3953146815 694.0453637031 696.3438076805 715.0880211589 729.8139882291 756.3874311643 946.1339719738 962.6806810794 989.7334466713 993.5540770303 1021.2354885 1026.1958622 1042.1131795 1086.2313527 1153.6436591 1158.7094244 1259.7394181 1316.6420761 1436.6643297 1440.6260882 1645.4034295 1672.2672605 1790.0890161 1867.7585564 1888.7537171 1929.7805728 2454.8154425 2464.2614912 2467.2394929 3093.3945256 3119.5307634 3170.8112133 3191.4618821 3207.4234605 3260.4182844 END PROP VALUE MOMENT_I_cm 3 BEGIN 0.019708390067 0.009583212232 0.008066337304 END PROP VALUE MOMENT_I 3 BEGIN 855.3540975427 1759.0815890 2089.8769248 END PROP VALUE TOTAL_MASS = 424.1235900 PROP VALUE TOTAL_WALL_TIME = 324.0488