Gaussian 09 30-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO) 120.862 0 1 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,16/E:(8,9)/CRV:2.3,3.3,4.4,6.2/rA:17nCC3HC3NN2NB4HHHHHOHOH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s8;s16;/rC:1.5119,.1857,-.0058;-.4165,-1.0146,1.1018;.0193,-.9996,2.0857;-1.61,-1.528,.6429;.2163,-.4792,.0271;-.4741,-.6117,-1.0749;-1.5536,-1.2378,-.6761;-2.9177,-2.3092,1.2347;-2.2814,-1.5103,-1.3292;2.2728,-.4969,.3694;1.724,.451,-1.0383;1.4722,1.082,.6115;-3.6128,-1.5196,1.8806;-2.4083,-3.4051,2.0618;-3.0864,-3.7101,2.6617;-3.6213,-2.7239,-.0126;-4.5646,-2.7678,.126; g09 Output=QHBOH-H2_NBO.log NProcShared=8 Mem=42GB Chk=QHBOH-H2_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,87=20/1,7 99/5=1,9=1/99 QHBOH-H2 NBO (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 1 No pseudopotential on this center. 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.862 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,16/E:(8,9)/CRV:2.3,3.3,4.4,6.2/rA:17nCC3HC3NN2NB4HHHHHOHOH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s8;s16;/rC:1.5119,.1857,-.0058;-.4165,-1.0146,1.1018;.0194,-.9996,2.0857;-1.61,-1.528,.6429;.2163,-.4792,.0271;-.4741,-.6117,-1.0749;-1.5536,-1.2378,-.6761;-2.9177,-2.3092,1.2347;-2.2814,-1.5103,-1.3292;2.2728,-.4969,.3694;1.724,.451,-1.0383;1.4722,1.082,.6115;-3.6128,-1.5196,1.8806;-2.4083,-3.4051,2.0618;-3.0864,-3.7101,2.6617;-3.6213,-2.7239,-.0126;-4.5646,-2.7678,.126; 0.000000 2.527029 0.000000 2.829643 1.076197 0.000000 3.619914 1.377964 2.239577 0.000000 1.456603 1.357156 2.132416 2.194210 0.000000 2.392187 2.214403 3.222288 2.254083 1.307125 0.000000 3.445622 2.122178 3.187179 1.351715 2.049949 1.310107 0.000000 5.232969 2.819516 3.326445 1.634129 3.824741 3.766556 2.580653 0.000000 4.360820 3.103827 4.149228 2.083376 3.023477 2.034393 1.015216 2.759871 0.000000 1.088930 2.834917 2.876897 4.026729 2.084913 3.105573 4.035241 5.565468 4.965238 0.000000 1.086910 3.362955 3.843081 4.225949 2.067279 2.441743 3.704810 5.859198 4.469311 1.783636 0.000000 1.089051 2.864072 2.935469 4.038945 2.087115 3.082223 4.024207 5.582031 4.957390 1.786780 1.784161 0.000000 5.720881 3.328359 3.674897 2.354368 4.379428 4.405752 3.294907 1.234422 3.474997 6.161988 6.394078 5.851114 0.000000 5.704027 3.256281 3.417635 2.484685 4.425914 4.624166 3.594917 1.464409 3.886555 5.764931 6.446354 6.106956 2.244705 0.000000 6.590628 4.102134 4.162230 3.319098 5.318545 5.512367 4.427443 2.006794 4.627567 6.655849 7.358274 6.924431 2.384437 0.955362 0.000000 5.900471 3.799352 4.542127 2.430086 4.446081 3.936406 2.631431 1.491003 2.236451 6.312431 6.301170 6.388924 2.243870 2.497729 2.900095 0.000000 6.757530 4.607966 5.289611 3.245615 5.301373 4.777412 3.471421 2.037683 2.985295 7.208823 7.159824 7.176328 2.354338 2.967023 3.082656 0.954428 0.000000 4.0542860 0.9730954 0.8128596 15 -458.705687194 PT671.800S 2021-05-30T14:26:30.000 -10.35863 -10.35180 -10.32612 -6.82552 -1.27827 -1.08695 -1.06073 -1.03590 -0.95915 -0.89339 -0.78309 -0.74899 -0.68259 -0.63648 -0.61653 -0.60123 -0.56081 -0.55072 -0.53546 -0.53029 -0.49971 -0.47290 -0.45142 -0.43015 -0.40654 -0.37997 -0.37217 -0.33739 -0.31857 0.01302 0.03477 0.05514 0.05869 0.06579 0.07153 0.07902 0.08653 0.09128 0.09221 0.10164 0.11287 0.12079 0.12811 0.13871 0.14811 0.15294 0.15824 0.16624 0.17159 0.17413 0.18327 0.18815 0.19964 0.20527 0.21787 0.22209 0.22775 0.23038 0.23897 0.24527 0.25217 0.26591 0.27085 0.27338 0.28125 0.28980 0.29598 0.30661 0.30869 0.31403 0.31933 0.32667 0.33206 0.33927 0.34826 0.35482 0.36364 0.36900 0.37789 0.38637 0.39172 0.40428 0.41423 0.42895 0.43884 0.45127 0.46636 0.47592 0.50063 0.50275 0.51463 0.53053 0.54659 0.56383 0.58734 0.62851 0.64355 0.65337 0.65774 0.67019 0.68644 0.68957 0.69358 0.70731 0.72366 0.73596 0.74987 0.75569 0.77073 0.81462 0.84169 0.85835 0.86707 0.87582 0.88970 0.89301 0.92445 0.93156 0.95636 0.98656 1.01446 1.05212 1.05603 1.09775 1.11186 1.11537 1.14144 1.18596 1.20969 1.21624 1.24229 1.24623 1.25412 1.29175 1.30450 1.32822 1.34858 1.37452 1.38354 1.38981 1.41315 1.47604 1.48951 1.49076 1.49982 1.53643 1.58288 1.59687 1.61603 1.62227 1.63168 1.64393 1.66816 1.68636 1.72330 1.75005 1.76469 1.79000 1.82277 1.83711 1.84282 1.91023 1.93634 1.94391 1.96093 1.97806 2.01833 2.03750 2.06837 2.12518 2.14706 2.17924 2.19305 2.20172 2.21471 2.25054 2.26160 2.31776 2.35057 2.36232 2.38086 2.45505 2.50274 2.51607 2.57746 2.58045 2.60955 2.64046 2.64980 2.70646 2.71595 2.73861 2.74767 2.75987 2.77582 2.81350 2.81788 2.87773 2.90911 2.92743 2.93350 3.01591 3.03220 3.06424 3.09794 3.11973 3.16945 3.25019 3.26533 3.28457 3.34629 3.41108 3.41704 3.46185 3.53762 3.63721 3.66670 3.71438 3.74945 3.80211 3.83411 3.85613 3.91351 3.98404 4.00252 4.05602 4.08706 4.13678 4.21437 4.32639 4.86297 4.99194 5.09765 5.19114 5.20907 5.36316 5.45739 5.68730 5.72700 5.80553 14.81441 23.87617 24.03432 24.25314 35.51224 35.63775 35.71990 50.09429 50.13339 30 31 32 33 34 35 36 37 38 39 O|O|O|O|O|V|V|V|V|V -0.40654 -0.37997 -0.37217 -0.33739 -0.31857 0.01302 0.03477 0.05514 0.05869 0.06579 -0.00014 0.00076 -0.00059 -0.00081 0.00017 0.00025 -0.02306 0.00886 -0.00186 0.00490 -0.00024 0.00122 -0.00095 -0.00132 0.00029 0.00042 -0.03722 0.01458 -0.00266 0.00800 0.00522 0.00854 -0.00368 -0.00321 0.00181 0.00294 0.02004 -0.00468 -0.00007 0.02426 -0.00769 0.00699 -0.00727 -0.00233 0.00168 -0.00600 0.01106 0.01374 0.00248 -0.03300 -0.00098 -0.00849 0.00331 -0.00113 -0.00110 -0.00174 0.00646 0.00592 -0.02889 0.00196 0.00093 -0.00351 0.00263 0.00409 -0.00130 -0.00159 0.09726 -0.04483 -0.00620 -0.02196 0.00709 0.01336 -0.00615 -0.00576 0.00302 0.01162 0.03781 -0.01421 0.00986 0.04311 -0.01140 0.01065 -0.01123 -0.00406 0.00260 -0.02320 0.02252 0.02659 0.00977 -0.07298 -0.00157 -0.01272 0.00497 -0.00136 -0.00187 -0.00506 0.00915 0.00839 -0.05557 0.00059 0.00663 -0.00938 0.01250 0.00847 0.00244 -0.00048 0.67644 -0.18002 0.22919 -0.11916 0.00700 0.00886 -0.01424 -0.00445 0.00566 -0.00004 -0.13058 0.07204 -0.09643 0.08593 -0.01119 0.02028 0.00149 -0.00163 -0.00304 0.00255 -0.07557 0.05238 -0.04023 0.02686 -0.00312 -0.01216 0.00600 -0.00237 -0.00126 -0.00468 0.02881 0.02844 -0.05954 0.02514 0.04240 0.00806 -0.01427 0.00984 -0.02686 -0.09481 7.59371 -2.85730 1.98679 -1.94086 -0.01048 -0.00967 -0.00239 0.00117 0.01181 0.02021 -0.36043 0.11417 0.14087 0.72807 -0.00183 0.00682 0.02392 0.00224 0.00319 -0.00294 -0.16587 0.38317 0.10443 -0.96843 0.00266 -0.01427 0.00647 0.00589 -0.00711 -0.04119 0.06775 0.26448 -1.03748 -0.16534 -0.00048 0.00051 -0.00148 -0.00030 0.00038 0.00008 -0.00191 -0.00267 0.00213 -0.00176 0.00056 -0.00052 0.00158 -0.00025 -0.00049 0.00357 0.00065 0.00136 0.00147 -0.00163 -0.00104 -0.00235 -0.00251 -0.00015 0.00100 0.00405 -0.00054 -0.00333 0.00105 0.00449 0.00227 0.00008 0.00272 0.00058 -0.00098 -0.02309 0.00332 0.00451 0.00037 0.00163 -0.00196 -0.00101 -0.00223 0.00026 0.00075 0.01673 0.00419 -0.00095 0.00036 0.00361 -0.00035 0.00929 -0.00529 -0.00182 0.00151 0.00028 -0.00975 -0.00423 0.00553 -0.00549 -0.00044 0.01519 -0.00867 -0.00295 0.00256 0.00045 -0.01636 -0.00704 0.00856 -0.00913 -0.00643 0.06683 0.03961 -0.00518 -0.01730 -0.04176 0.00968 0.02116 -0.01241 -0.01265 -0.00101 -0.07288 -0.11442 -0.00265 0.03971 0.08463 -0.00078 -0.04175 0.00510 0.02491 0.00016 -0.00857 -0.02738 0.00316 0.00876 0.01684 0.01204 0.00053 -0.02806 0.02001 0.00198 -0.04312 0.02549 0.00989 -0.00880 -0.00133 0.06333 0.02432 -0.01020 0.03290 -0.00727 0.10432 0.06714 -0.00847 -0.02865 -0.06534 0.00709 0.03382 0.00119 -0.01531 0.00144 -0.12300 -0.18559 -0.00472 0.06427 0.13209 -0.00355 -0.06358 0.01901 0.03840 0.00237 -0.01457 -0.04427 0.00541 0.01458 0.02649 0.01267 -0.00089 -0.04239 0.02691 -0.03756 -0.07625 0.03537 0.00549 0.00505 -0.01348 -0.04482 0.09919 -0.27111 -0.06383 0.00233 0.08025 0.06757 0.01012 -0.04751 -0.10934 0.12174 0.08431 -0.17343 0.00257 -0.00364 -0.10873 -0.16747 0.01064 0.05369 0.23687 0.01718 -0.12172 -0.05917 0.12631 0.01346 -0.00949 -0.03498 -0.01745 0.02290 0.05124 0.15204 -0.06992 -0.07114 0.15988 -0.08228 -0.48557 0.49816 0.38465 0.24900 -0.17362 -0.41603 8.05819 -0.20616 -3.73836 -0.02342 0.09539 -0.07105 -0.08437 -0.00648 0.03312 1.03847 -0.65033 -1.89548 1.92204 -0.00963 0.01364 -0.03380 -0.03039 0.01458 0.20839 0.11722 -0.54553 -0.17094 0.74964 0.00733 0.06426 -0.06898 -0.04694 -0.05417 0.01296 1.68127 -0.39596 -3.10430 2.27618 -0.00049 -0.00168 0.00518 -0.00088 -0.00212 0.00472 -0.00011 -0.00326 -0.00016 -0.00207 -0.00040 -0.01447 0.00456 0.00031 -0.00222 -0.01058 -0.00297 -0.00461 -0.00132 -0.00368 -0.00183 0.00293 0.01108 0.00097 -0.00451 0.01188 -0.00182 -0.00524 0.00052 0.00266 -0.00356 -0.00560 -0.00689 -0.00054 0.00109 0.01908 0.00086 0.00947 -0.00326 -0.01636 0.00036 0.00770 0.00633 0.00015 -0.00006 -0.01090 0.00005 -0.00414 0.00028 0.01291 -0.00179 -0.00165 0.00081 0.00132 -0.00228 -0.00080 0.00468 -0.00176 -0.00499 -0.00373 -0.00459 0.00163 -0.00188 0.00834 -0.00784 -0.00225 0.01734 0.00166 -0.01175 -0.01068 -0.00922 -0.01562 0.00974 -0.00058 0.00488 -0.00624 -0.39482 -0.06804 0.42974 -0.32265 0.02312 -0.00832 0.00981 0.02093 0.01344 -0.00946 -2.12669 -1.16818 5.37936 -2.99991 -0.00007 0.00404 0.00418 -0.00099 -0.00117 -0.00616 -0.00420 0.00176 0.00364 -0.00710 0.00021 -0.00626 -0.00951 -0.00018 0.00360 0.01212 -0.00131 -0.00679 0.00217 0.00716 0.00026 -0.00437 -0.00029 -0.00071 0.00030 0.00268 -0.00692 -0.00623 0.00623 -0.00369 -0.00223 -0.02779 0.01550 -0.00300 -0.00874 0.00025 0.00031 -0.00091 -0.00045 0.00073 -0.00366 -0.04505 0.02512 -0.00484 -0.01443 0.00039 0.00042 -0.00130 -0.00057 0.00150 0.00106 -0.04890 0.09953 -0.00125 -0.03274 -0.01970 -0.00715 -0.02711 0.00764 0.04213 -0.01639 -0.12909 -0.06885 -0.00690 0.00599 0.03923 0.00476 0.05647 -0.00981 -0.08552 0.00689 0.03417 -0.04631 0.00675 0.01780 0.00699 -0.00102 0.01895 -0.00074 -0.01072 0.00819 0.12460 -0.06898 0.01304 0.04351 -0.00114 0.00082 -0.00175 -0.00813 -0.01359 0.00060 -0.06417 0.15416 -0.00113 -0.05206 -0.03142 -0.00304 -0.04368 0.01972 0.06631 -0.02438 -0.20320 -0.11806 -0.01237 0.00919 0.06057 0.01140 0.08744 -0.01436 -0.13917 0.00729 0.04691 -0.07011 0.01058 0.02916 0.01048 -0.00100 0.03287 0.00217 -0.01499 0.06071 0.22433 -0.11579 0.02522 0.07902 -0.00187 0.14477 0.05642 0.10812 0.18438 0.01853 -0.04764 0.12219 0.00109 -0.06052 -0.03563 0.00695 -0.10467 -0.03947 0.25864 -0.02005 -0.16385 -0.10148 -0.00933 0.00442 0.09908 0.02788 0.16458 -0.02835 -0.16522 0.00509 0.02823 -0.05355 0.02302 0.00406 0.02073 0.01107 0.08313 -0.09815 -0.07641 0.11162 0.51988 -0.39643 -0.25683 -0.10415 0.28191 2.78402 -3.16575 -1.84111 5.97443 0.01338 0.12479 -0.17211 -0.14039 -0.16265 -0.03604 -0.24220 -3.55080 -2.15060 2.25642 -0.02476 0.05842 -0.10994 -0.06472 -0.06170 0.06418 0.07011 -1.19687 -1.37222 0.54917 0.01938 0.05559 -0.06734 -0.02687 -0.02253 0.09420 -0.55374 -0.73967 0.59304 -0.67054 -0.00593 -0.00289 0.00329 -0.00369 -0.00254 0.00808 0.00168 0.00267 -0.00135 0.00336 0.00367 0.00016 -0.00681 0.00140 0.00669 -0.00944 0.00258 0.00110 0.00117 0.00625 0.00523 0.00307 0.00004 0.00155 -0.00288 0.02361 0.00047 -0.00105 0.00039 0.00040 0.00492 0.00773 0.01867 0.00062 -0.00860 -0.00841 0.00275 0.00732 0.00131 0.00041 0.00073 -0.00844 -0.00970 0.00235 0.00799 0.01210 0.00175 -0.00235 0.00312 0.00063 -0.00182 -0.00742 0.00405 0.00071 -0.00206 0.00013 0.00185 -0.00386 -0.00078 -0.00350 -0.00297 -0.01220 0.00667 0.00113 -0.00337 0.00022 0.00299 -0.00666 -0.00130 -0.00599 -0.01481 -0.01832 -0.00119 0.00201 -0.00043 0.07688 -0.00796 0.00107 -0.00543 0.00748 0.02089 -0.00645 0.02622 0.00478 -0.00883 -0.15045 -0.00484 0.02061 -0.00341 0.00749 -0.00194 0.00675 0.00118 -0.00102 0.00042 -0.02941 0.00405 0.00385 0.00279 0.00310 0.00931 0.04003 -0.02249 -0.00292 0.01082 -0.00084 -0.00559 0.02876 0.00429 0.02447 -0.02314 -0.03003 -0.00191 0.00268 -0.00047 0.11796 -0.01001 -0.00088 -0.00612 0.01001 0.03256 -0.00845 0.04239 0.00725 -0.01437 -0.23116 -0.00543 0.03165 -0.00553 0.01307 -0.00386 0.00822 0.00323 -0.00072 -0.00075 -0.04509 0.00390 0.00208 0.01088 0.00059 0.02388 0.05287 -0.02358 -0.01595 0.02089 0.00015 -0.04968 -0.02357 -0.00113 0.02964 -0.02921 -0.01576 -0.01032 0.00247 0.00007 0.16780 -0.09964 0.05327 -0.04097 0.04334 0.02972 -0.01220 0.03228 0.00838 -0.01255 -0.32633 -0.06011 0.07246 -0.01709 0.00720 0.00121 0.01974 -0.00116 -0.00703 0.00828 -0.06392 0.04168 0.02054 -0.02193 0.04443 0.00970 0.05904 -0.05698 -0.06178 0.04622 -0.02802 -0.07376 0.99391 -2.12893 2.38541 -0.02499 -0.01913 0.00103 0.00858 -0.02906 0.14484 -1.81923 -0.06590 -0.77122 -0.51125 -0.00419 -0.00483 0.02303 0.00082 -0.02131 -0.29797 -0.78525 0.11852 -0.80857 0.00230 0.02609 0.03025 -0.01337 0.00110 -0.01117 -0.05231 -0.54799 -0.46750 2.08699 -0.71782 -0.00081 -0.00510 -0.00680 -0.00120 0.00218 -0.00311 0.00325 0.00089 0.00086 0.00664 0.00071 0.01024 0.00767 0.00046 -0.00285 0.00207 0.00130 0.00433 -0.00497 -0.00422 -0.00029 -0.01220 -0.01958 0.00055 0.00721 -0.01029 -0.00222 -0.00742 -0.00092 0.00921 0.00105 -0.00240 -0.00244 0.00074 0.00121 0.01158 0.00179 -0.00499 -0.00057 0.00152 -0.00067 -0.00319 -0.00178 0.00073 0.00048 -0.01087 0.00266 -0.00156 0.00040 -0.00194 0.00343 0.00347 -0.00169 -0.00079 0.00029 -0.00007 -0.00839 -0.00096 -0.00452 -0.00245 0.00552 0.00558 -0.00272 -0.00129 0.00045 -0.00013 -0.01391 -0.00187 -0.00741 -0.00421 -0.00259 -0.06454 -0.04710 -0.00988 0.01385 -0.08671 0.00355 -0.00058 0.00374 0.02358 0.00124 0.07089 0.12086 -0.00753 -0.04233 0.17176 0.00705 0.01546 0.00057 -0.03811 0.01157 0.04983 0.00459 0.00654 -0.00111 0.03365 -0.00485 -0.00119 -0.02294 -0.00991 -0.01475 -0.01265 0.00605 0.00487 -0.00008 0.00058 0.04602 0.01135 0.02138 0.01662 -0.00429 -0.09943 -0.07399 -0.01553 0.02153 -0.13092 0.00360 0.00154 0.00479 0.03478 0.00277 0.11087 0.18782 -0.01148 -0.06535 0.25908 0.00903 0.02298 0.00173 -0.05220 0.01659 0.07646 0.00752 0.01045 -0.00195 0.05074 -0.00590 -0.00463 -0.04262 -0.01400 -0.04599 -0.02073 0.00748 0.01669 -0.00073 -0.00020 0.10329 0.01760 0.07138 0.05753 0.00333 -0.09738 -0.07083 -0.01856 0.02586 -0.18760 0.01943 -0.02472 -0.01034 0.04330 0.00336 0.11179 0.18664 -0.01447 -0.06938 0.37159 0.02219 0.02222 -0.01602 -0.11888 0.00837 0.07039 0.00981 0.00885 -0.00231 0.07323 -0.00631 0.03883 -0.00286 0.00429 -0.11586 0.11006 -0.27643 -0.16680 -0.21852 -0.24957 -1.92988 -0.05976 1.71395 -0.14765 0.04622 -0.02147 0.06487 0.05556 0.04744 -0.06762 0.11282 -0.07887 1.65085 -0.41950 0.01443 -0.00822 0.03360 0.02819 0.01717 0.33040 0.11851 -0.04847 0.71388 -0.10242 0.00503 0.02224 -0.02234 -0.00291 -0.01605 0.04670 -0.34927 0.07960 0.68399 -0.11319 0.00097 0.00523 0.00253 0.00023 -0.00082 -0.00055 0.00028 -0.00181 -0.00303 -0.00331 0.00107 -0.00427 -0.00607 -0.00100 0.00209 0.00017 0.00178 0.00152 0.00243 0.00114 0.00195 0.00693 0.01114 -0.00067 -0.00339 -0.00153 0.00091 0.00346 0.00137 -0.00218 -0.00194 0.00434 0.00202 -0.00040 0.00050 0.00139 0.00037 -0.00252 0.00304 0.00684 0.00244 -0.00018 0.00067 0.00076 -0.00093 -0.00146 0.00095 0.00695 0.00121 -0.00254 -0.00161 0.00309 -0.00137 0.00573 0.00087 -0.00017 -0.00164 -0.01062 -0.00534 -0.00786 -0.00270 0.00506 -0.00222 0.00940 0.00143 -0.00029 -0.00270 -0.01757 -0.00882 -0.01300 0.00339 -0.00086 0.00552 0.01439 -0.00921 0.06349 -0.00885 0.00228 -0.02106 -0.03878 -0.02008 0.01619 -0.01574 0.00439 0.01736 -0.12407 -0.01002 -0.03542 0.00293 0.04941 -0.02256 -0.03104 0.01545 -0.00317 -0.00762 -0.02305 0.00040 -0.01772 -0.01390 0.00178 0.00879 -0.01400 0.00545 -0.03027 -0.00421 0.00134 0.00850 0.05713 0.02878 0.04227 0.00579 -0.00325 0.00865 0.02278 -0.01391 0.09720 -0.00968 0.00755 -0.03042 -0.05549 -0.03318 0.02569 -0.02300 0.00648 0.02526 -0.18990 -0.01374 -0.05120 0.00665 0.07356 -0.03186 -0.04705 0.02376 -0.00624 -0.01059 -0.03541 0.00060 -0.03290 -0.02337 -0.00160 0.01685 -0.03222 0.02094 -0.03434 -0.00949 0.00126 0.04901 0.13691 0.06865 0.08145 0.01532 -0.01160 0.01759 -0.00103 -0.02171 0.13439 -0.04469 -0.02413 -0.08136 -0.14354 -0.01757 0.01270 -0.02579 -0.00521 0.03245 -0.26458 -0.03238 -0.10781 -0.01185 0.11250 -0.04008 -0.04323 0.02143 0.01265 -0.01365 -0.04638 -0.01098 0.00055 -0.04830 -0.00370 0.07031 -0.12356 0.20727 0.15783 0.10532 0.20745 -0.10042 -0.41034 1.40304 -1.27757 0.04129 -0.05677 0.13221 0.07597 0.07532 0.23973 -0.06049 -0.07935 -0.68668 -0.92931 0.04755 -0.01773 0.11104 0.04831 0.05354 -0.13925 0.04155 -0.11449 0.00552 -0.32408 -0.06635 -0.00518 -0.03525 -0.04156 -0.06360 -0.10560 -0.54312 -0.59038 -1.84606 -0.39598 0.00009 -0.00739 -0.00274 -0.00178 0.00063 -0.00122 0.00063 0.00361 0.00156 -0.00401 0.00066 -0.00078 0.01265 -0.00130 -0.00533 0.00505 -0.00144 -0.00594 -0.00256 0.00150 -0.00091 -0.01240 -0.01064 -0.00073 0.00184 -0.00209 -0.00061 0.00459 -0.00320 -0.00989 0.00046 -0.00906 -0.01088 0.00217 0.00377 -0.01612 0.00116 0.00145 -0.00145 -0.00054 -0.00071 0.00703 0.00360 0.00191 -0.00043 0.01081 0.00222 -0.00030 -0.00079 -0.00156 0.00219 -0.00536 -0.00117 0.00011 0.00852 0.00124 -0.00078 -0.00227 0.00156 0.00296 0.00332 -0.00818 -0.00189 -0.00002 0.01235 0.00198 -0.00111 -0.00337 0.00312 0.00538 -0.03584 0.06733 -0.04047 0.02186 0.05940 0.00267 -0.00305 -0.01037 0.00501 0.00258 0.01849 -0.00773 0.00332 -0.02527 -0.06866 0.00077 0.00556 0.02687 -0.00384 -0.00850 -0.08892 -0.03427 0.01965 -0.00447 -0.05558 -0.00158 0.00293 0.01746 0.00398 0.00165 -0.00867 0.02454 0.00167 0.00411 -0.02224 -0.00733 0.00319 0.01616 -0.01608 -0.02865 -0.05434 0.09533 -0.05641 0.03456 0.07928 0.00222 -0.00661 -0.02773 0.01718 0.01908 0.02825 -0.01012 0.00351 -0.03813 -0.09285 0.00404 0.01337 0.07091 -0.00800 -0.00970 -0.13049 -0.05056 0.02881 0.00246 -0.07559 -0.00165 0.00861 0.04336 0.01844 0.00469 -0.02578 -0.02288 0.01853 -0.06542 -0.14508 0.06081 0.06470 0.16627 0.12924 0.34617 -0.02985 0.00473 -0.03536 0.01242 0.04114 0.03239 -0.01393 0.05206 -0.04380 -0.01653 0.02494 -0.01331 0.04302 -0.01608 -0.05725 -0.02897 -0.05792 -0.24591 -0.06179 0.06780 -0.06928 -0.00248 0.02833 0.00303 -0.01802 0.01350 -0.03564 -0.07098 0.03585 -0.07166 -0.07149 -0.03700 -0.05424 -0.17118 -0.04549 0.33967 0.30539 0.58742 -3.13461 4.75069 -0.01704 -0.01822 0.01280 -0.00899 0.00851 -0.04039 0.00589 -0.44879 -0.28118 -0.76437 -0.00092 -0.02215 0.00962 -0.01512 -0.00049 0.02272 -0.04945 -0.53146 -0.32522 1.16408 -0.02828 -0.00512 0.03263 -0.02240 0.04489 0.07477 0.33733 0.78569 -0.18873 0.56517 -0.01123 -0.01763 0.02267 -0.00930 0.02366 0.00035 0.00056 -0.00310 -0.00409 -0.00275 0.01868 -0.02499 0.01495 -0.00785 0.03231 0.00485 -0.00063 0.00537 0.00100 -0.01424 0.02295 0.00066 -0.00270 -0.04014 -0.02651 0.00024 -0.00189 -0.00628 -0.00079 0.00718 0.02128 0.00622 0.01556 -0.01559 0.01611 -0.00426 -0.00148 -0.01236 -0.00001 0.01173 0.00523 0.02748 -0.02028 -0.01419 0.01812 0.00293 -0.00101 0.00111 -0.00220 -0.00737 0.00740 -0.00262 0.00139 -0.00321 -0.00177 0.00243 -0.00068 -0.00605 -0.00619 -0.00825 0.00585 -0.01743 0.01018 0.00276 -0.00533 0.00414 -0.00391 -0.02001 0.00377 -0.03581 -0.01830 -0.01280 0.01526 -0.01103 -0.02144 0.01156 -0.19711 -0.25620 -0.85319 -0.35704 -0.01170 0.00134 0.01060 0.00381 -0.00502 0.00770 -0.57637 -1.05373 -1.58129 -1.44971 0.00472 0.00327 -0.00243 -0.00499 0.00060 0.00925 -0.00040 0.00823 0.00178 -0.00246 0.00193 0.00301 -0.00150 -0.00135 0.00300 -0.01637 -0.00166 -0.00338 0.00091 0.00838 -0.00009 -0.00193 0.00135 -0.00084 0.00050 -0.00259 0.00243 0.00597 0.00687 0.00703 0.00902 -0.00108 0.00677 -0.00023 -0.00172 -0.02670 0.00010 0.00207 -0.00285 0.00721 0.01418 0.00221 0.01456 0.00042 -0.00606 -0.06813 -0.00354 0.01183 -0.00170 -0.02436 0.00857 0.01226 0.02697 -0.00068 -0.00547 -0.06547 -0.28711 0.15929 0.03742 0.18511 0.00309 0.01197 0.01748 -0.00170 -0.00354 -0.26232 -1.82386 1.26746 0.28778 -2.23006 -0.00051 0.00023 -0.00111 -0.00027 0.00049 -0.00322 -0.00420 0.00403 0.00355 -0.00226 0.00026 -0.00027 -0.00078 -0.00012 0.00026 -0.00094 0.00784 -0.00292 -0.00053 0.00488 -0.00043 -0.00049 0.00012 -0.00009 -0.00010 -0.00048 -0.00302 0.00242 0.00078 -0.00556 -0.00042 0.00939 -0.00459 0.00030 0.00144 -0.00137 -0.00136 -0.00250 0.00929 -0.00400 -0.00113 0.01460 -0.00784 -0.00029 0.00290 -0.00380 0.00881 -0.00290 -0.01917 0.00528 -0.00402 0.00471 -0.00805 -0.00557 0.00086 -0.01298 -0.33339 0.13729 0.11518 0.04637 -0.00166 -0.01158 0.00025 0.00038 -0.00355 -0.04259 -1.74345 1.10943 -3.08527 0.74029 0.00049 0.00073 -0.00029 0.00005 0.00021 -0.00088 0.00060 0.00143 -0.00158 0.00469 -0.00034 0.00038 -0.00017 -0.00014 0.00002 0.00187 -0.00049 0.00351 -0.00196 -0.00302 0.00001 0.00131 -0.00063 0.00014 0.00024 0.00035 0.00803 -0.00247 0.00401 -0.00150 -0.00771 -0.00184 -0.00587 -0.00181 0.00163 0.02782 0.00069 -0.00183 -0.00269 -0.00638 -0.01150 -0.00565 -0.01476 -0.00308 0.00374 0.07084 -0.00406 -0.01857 -0.00257 0.00773 -0.00904 -0.01189 -0.02363 -0.00341 0.01287 0.09158 -0.27793 0.10760 0.06894 0.09273 -0.00714 0.00524 -0.02505 -0.00689 0.00106 0.33657 -1.97916 -0.14859 0.60552 3.07564 0.00021 0.00106 0.00055 -0.00026 -0.00021 0.00256 0.00359 0.00130 0.00138 0.00086 0.00024 0.00052 0.00007 -0.00002 0.00012 0.00222 -0.00730 0.00135 0.00323 0.00542 0.00044 -0.00069 0.00045 0.00012 -0.00005 0.00085 -0.00602 -0.00186 0.00224 0.00565 -0.01453 -0.04908 0.03009 -0.03260 -0.13900 -0.00879 0.00451 0.00865 -0.00104 0.01613 -0.02201 -0.07658 0.04113 -0.04864 -0.22320 -0.01508 0.00634 0.00659 0.02163 0.01640 -0.02180 -0.07386 0.00381 -0.05571 -0.23009 -0.02793 0.03199 0.09080 -0.23502 0.08863 0.02558 0.01104 0.00297 0.05922 -0.05488 -0.24615 -0.38611 -1.27895 0.96641 -2.59240 -0.00173 -0.00111 0.00089 -0.00090 -0.00388 0.00077 0.00068 0.00431 0.00030 -0.00311 0.00145 0.00410 -0.00222 0.00119 0.00620 0.00161 -0.00050 0.00010 0.00029 -0.00041 -0.00055 0.00183 -0.00143 0.00139 0.00393 -0.00005 -0.00050 -0.00197 0.00190 0.00300 -0.01874 0.01906 -0.00208 0.00038 0.00396 -0.00407 -0.00246 -0.00989 0.00383 0.00204 -0.03061 0.03126 -0.00337 0.00062 0.00645 -0.00677 -0.00409 -0.01637 0.00638 0.00331 0.12659 -0.10093 0.04212 -0.12344 -0.03456 0.00237 0.00253 -0.01372 -0.00341 0.00800 -0.13268 -0.05120 0.08256 -0.05581 0.14964 0.00246 -0.00224 -0.01208 -0.00401 -0.01116 -0.02212 -0.00597 0.06911 -0.14607 0.09357 -0.00125 0.00114 -0.00101 -0.01324 0.00351 0.09107 -0.09614 0.00958 0.00008 -0.01801 0.02206 0.01351 0.05335 -0.02139 -0.00894 0.18325 -0.14637 0.06122 -0.17971 -0.05047 0.00281 0.00351 -0.02247 -0.00517 0.01292 -0.19502 -0.07408 0.12055 -0.08397 0.21937 0.00438 -0.00343 -0.01924 -0.00552 -0.01969 -0.03298 -0.01042 0.10266 -0.21297 0.13648 -0.00279 0.00212 0.00189 -0.02106 0.00427 0.15845 -0.12456 0.01825 -0.02452 -0.04367 0.03753 0.02175 0.09101 -0.03434 -0.03445 0.15130 -0.12482 0.05625 -0.16456 -0.03697 -0.00066 0.00417 -0.02344 0.00147 0.01413 -0.16008 -0.06095 0.10926 -0.09291 0.21012 0.00041 -0.00249 -0.01201 -0.01724 0.00020 -0.03714 -0.02237 0.09449 -0.20016 0.12793 0.00599 0.00121 -0.01005 -0.01089 0.00156 0.06867 -0.05414 0.02206 -0.03856 -0.01695 -0.08600 -0.04447 -0.28661 -0.34416 0.15568 0.01987 -0.03901 0.01275 -0.02927 -0.00497 0.01022 -0.00897 -0.05166 0.03708 -0.03314 -0.04490 -0.02314 0.02829 -0.02204 0.08101 -0.03730 -0.03440 -0.17471 -0.01559 -0.09372 0.01587 -0.00363 0.02610 -0.06593 0.04206 0.01870 0.04995 0.23799 -0.02799 -0.00045 0.00544 -0.00065 0.00006 -0.00347 0.00166 0.00024 -0.00017 -0.00184 -0.00013 0.00049 0.00263 -0.00304 -0.00247 0.00462 -0.00438 0.00056 0.00007 0.00080 0.00018 -0.00106 -0.00079 -0.00300 0.00238 -0.00320 -0.00020 0.00014 0.00008 0.00053 0.00021 -0.00087 -0.00183 0.00525 -0.00230 0.00658 -0.00002 -0.00072 -0.00032 -0.00038 0.00034 -0.00016 0.00822 0.00391 -0.00413 0.00144 -0.00467 -0.00043 -0.00007 -0.00072 0.00037 0.00079 -0.03254 0.05921 -0.01000 0.00924 0.02509 -0.00520 -0.00218 -0.00615 0.00045 0.00579 -0.04931 0.09464 -0.01581 0.01711 0.04362 -0.02040 -0.00907 -0.05283 0.02028 0.02766 -0.04161 0.03359 -0.01741 0.03236 0.02059 -0.00065 -0.03308 -0.08449 0.01267 -0.08316 0.01507 -0.00274 -0.00434 0.02311 -0.01213 -0.12308 -0.27619 -1.24926 0.58787 -0.38625 0.00664 -0.00024 0.00258 -0.01098 0.00416 0.00044 0.00094 0.00524 -0.00264 0.00099 -0.01903 -0.00127 0.00939 -0.00509 0.01783 0.00015 0.00015 0.00124 -0.00186 -0.00053 0.00433 -0.01121 0.01004 -0.01882 0.00594 0.00010 -0.00067 -0.00657 0.00147 0.00083 0.02044 0.01084 -0.00343 0.00591 0.00155 -0.00043 -0.00125 -0.01213 -0.00491 -0.00300 0.03338 0.01776 -0.00559 0.00971 0.00252 -0.00072 -0.00199 -0.01989 -0.00806 -0.00493 -0.05442 -0.04576 0.01385 -0.04096 -0.02239 -0.00353 -0.00122 -0.01889 -0.00615 0.00014 0.07343 -0.10255 0.11509 0.19731 0.08047 0.00721 -0.00302 -0.00791 0.00802 0.00109 0.17094 0.03748 -0.00663 -0.08713 0.09585 0.00762 -0.00295 -0.00530 -0.01057 -0.01463 -0.09894 -0.05371 0.01671 -0.03163 -0.00579 0.00317 0.00485 0.05984 0.02473 0.01497 -0.07810 -0.06504 0.01842 -0.05953 -0.03279 -0.00519 -0.00322 -0.03467 -0.01259 -0.00161 0.10863 -0.14992 0.16845 0.28874 0.11720 0.01005 -0.00532 -0.01314 0.01001 -0.00151 0.24830 0.05448 -0.01045 -0.12551 0.13938 0.01074 -0.00443 -0.00855 -0.01714 -0.02460 -0.17037 -0.07451 0.02059 -0.03101 -0.02478 -0.00569 0.02244 0.16274 0.05855 0.03380 -0.07298 -0.05081 0.01478 -0.04360 -0.02628 -0.00086 0.00859 -0.00153 0.01914 0.02072 0.08954 -0.14220 0.15742 0.29068 0.11126 0.01493 0.00098 0.00353 0.02811 0.01917 0.21159 0.05552 -0.01095 -0.11480 0.12974 0.01206 -0.00190 0.01311 -0.00271 -0.00252 -0.04712 -0.04890 0.01966 0.09664 0.01640 -0.01579 -0.16888 -0.49268 -0.20713 -0.15992 0.01572 -0.00884 0.05516 -0.02879 0.00144 0.04934 -0.05299 -0.38709 -0.21120 -0.13649 0.02597 -0.04534 0.05399 0.10179 0.05593 0.00988 -0.01938 -0.10414 -0.07012 -0.13644 0.05661 0.01164 -0.01660 -0.01289 0.04399 -0.01375 -0.06240 -0.18984 -0.15385 -0.16523 0.00443 -0.00116 0.00068 -0.00516 0.00114 0.00009 0.00000 0.00033 -0.00065 -0.00058 -0.00517 -0.00121 -0.00040 0.00220 -0.00113 -0.00065 0.00004 -0.00017 0.00065 0.00093 0.00590 -0.00361 0.00418 0.00467 0.00151 0.00040 0.00018 0.00120 0.00017 -0.00002 0.00133 0.00525 -0.00241 -0.00041 0.00273 0.00059 -0.00016 -0.00085 0.00014 0.00072 -0.00158 0.00313 -0.00332 -0.00547 -0.00150 -0.00020 0.00038 0.00092 0.00003 -0.00004 0.04336 0.04117 -0.01544 0.01247 0.02355 0.00339 -0.00088 -0.00502 0.00001 0.00016 0.06304 0.06474 -0.02587 0.01961 0.03785 0.00938 0.00305 -0.05418 0.00339 0.01363 0.04400 0.04044 0.02597 -0.04232 0.01362 0.06366 -0.01518 -0.08853 -0.09913 -0.04238 -0.00158 -0.00467 0.02541 0.00849 0.02248 -0.04842 0.06292 -0.92055 -0.09808 -0.66955 0.00735 0.00572 -0.00264 -0.00200 0.00515 0.00228 0.00112 0.01020 0.00437 0.00147 0.00919 -0.01139 0.01298 0.02118 0.00803 0.00080 -0.00112 -0.00154 -0.00001 0.00093 0.01660 0.00164 0.00017 -0.01137 0.00658 0.00052 -0.00025 -0.00178 -0.00142 -0.00127 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88493 0.18225 0.22000 0.23735 0.74137 0.45823 0.52962 0.55931 0.49691 0.15271 0.28819 0.35219 0.12823 -0.00143 0.00620 0.00198 0.01205 0.00485 0.00882 0.01324 0.01763 1.10438 0.88464 0.22419 0.19509 0.22234 0.75627 0.51336 0.48386 0.49676 0.49623 0.20237 0.29364 0.16881 0.15753 -0.01651 0.00649 0.06913 0.01552 0.02507 0.01346 0.00963 0.00797 0.26771 0.47962 0.00796 -0.05767 0.00580 0.00581 0.01452 1.10471 0.88438 0.23826 0.17970 0.19778 0.78888 0.54394 0.44572 0.46440 0.54158 0.18193 0.28363 0.08606 0.15390 -0.02275 0.07760 0.03166 0.02528 0.01373 0.01495 0.01191 0.01013 1.09540 0.89599 0.26245 0.27460 0.25076 0.87323 0.60561 0.62682 0.58157 0.59604 0.33991 0.46674 0.25887 -0.24463 -0.03712 -0.05359 -0.09259 0.01276 0.01647 0.01241 0.00702 0.00697 1.09588 0.89546 0.21750 0.23853 0.28173 0.93099 0.51922 0.55206 0.63360 0.81231 0.17901 0.35559 0.25520 -0.19227 0.06422 0.03826 0.04993 0.01339 0.01667 0.00988 0.00942 0.01029 1.09535 0.89589 0.25579 0.26884 0.27134 0.87062 0.59480 0.61934 0.61694 0.60846 0.30885 0.44711 0.31444 -0.14964 0.11533 0.02354 0.02171 0.00926 0.01503 0.00780 0.00789 0.00708 1.13222 0.85524 0.15645 0.15515 0.15515 0.60532 0.37398 0.35498 0.34937 0.00968 0.12638 0.08966 0.06902 0.01887 0.01001 0.02090 0.00632 0.04644 0.05258 0.05727 0.02909 0.04539 0.25827 0.36863 -0.08434 -0.01243 0.01750 0.01039 0.01169 0.27000 0.47206 0.02603 -0.00666 0.00839 0.00762 0.00609 0.26930 0.46845 0.01840 0.00240 0.00371 0.00521 0.01326 0.27008 0.47273 0.02348 -0.00716 0.00317 0.01109 0.00781 0.26325 0.54761 0.29707 -0.03755 0.00330 0.00393 0.00284 1.08448 0.90888 0.32191 0.33147 0.32151 0.98577 0.68315 0.70337 0.68523 0.79754 0.51499 0.52870 0.51018 0.00744 0.02133 0.06534 0.06227 0.00052 0.00351 0.00097 0.00172 0.00205 0.27395 0.37212 0.01783 0.00892 0.02364 0.02147 0.02472 1.08447 0.90887 0.27985 0.36451 0.33171 0.98101 0.61427 0.75268 0.70197 0.81234 0.40896 0.65389 0.54185 -0.04284 0.01866 0.11672 0.05260 0.00239 0.00145 0.00096 0.00292 0.00039 0.27345 0.36165 0.02231 0.00596 0.02746 0.02169 0.01907 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H C N N N B H H H H H O H O H -0.398947 -0.330238 0.276243 -0.257411 0.244319 0.013108 -0.225762 0.280487 0.430294 0.216463 0.219272 0.218797 -0.080462 -0.542309 0.257353 -0.589623 0.268414 0.00000 alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.406537 -0.379972 -0.372170 -0.337394 -0.318567 0.013022 0.034773 0.055136 0.058694 0.065790 2.185324 1.779541 1.669485 2.336868 1.688760 1.964782 0.152421 0.332818 0.146366 0.420167 4.570622934399D+02 5.7313 5.3838 -1.3857 7.9846 -54.3567 -73.4261 -54.8886 -8.7330 6.0376 5.2495 6.5338 -12.5356 6.0018 -8.7330 6.0376 5.2495 202.4118 311.9037 -66.5405 101.3894 81.3491 -28.7584 70.6472 80.5157 -35.5664 -1.3184 -1279.2657 -1442.2312 -419.6355 -476.7142 165.4372 -681.4758 240.3092 177.3040 195.7195 -439.0184 -300.0332 -266.2702 22.5510 31.8997 -163.7744 GINC-INSTRUMENT5 MEDEA 2021-05-30T00:00:00.000 0 QHBOH-H2 NBO 0 1 Version=AM64L-G09RevD.01 HF=-458.7056872 RMSD=5.716e-09 Dipole=2.2548627,2.1181596,-0.5451601 Quadrupole=4.8577029,-9.3199185,4.4622157,-6.4927566,4.4888209,3.9028893 PG=C01 [X(C3H8B1N3O2)] 0 1.511857 0.185667 -0.005842 0 -0.416478 -1.014558 1.101796 0 0.019352 -0.999594 2.08568 0 -1.61002 -1.528038 0.642906 0 0.216271 -0.479211 0.027131 0 -0.474085 -0.611666 -1.074885 0 -1.553563 -1.237813 -0.676077 0 -2.917678 -2.309162 1.234727 0 -2.281445 -1.510283 -1.329232 0 2.272826 -0.496906 0.369377 0 1.723974 0.451022 -1.038299 0 1.472161 1.081991 0.611458 0 -3.612788 -1.519565 1.880604 0 -2.408289 -3.40505 2.061797 0 -3.086389 -3.710085 2.661672 0 -3.621336 -2.723945 -0.012634 0 -4.564625 -2.76784 0.125975 Gaussian 16 GINC-IRENE3525 ZOUBRITL QHBOH-H2 DZ ES64L-G16RevC.01 17-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 120.862 0 1 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,16/E:(8,9)/CRV:2.3,3.3,4.4,6.2/rA:17nCC3HC3NN2NB4HHHHHOHOH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s8;s16;/rC:1.5259,.1831,.0443;-.4539,-1.022,1.0471;-.0609,-1.0367,2.0489;-1.6297,-1.5193,.5295;.2213,-.468,.0116;-.4252,-.5719,-1.117;-1.5247,-1.1997,-.7816;-2.897,-2.2624,1.1901;-2.2085,-1.4307,-1.4946;2.2709,-.5318,.3896;1.7586,.5109,-.9653;1.4802,1.0378,.7172;-3.5442,-1.5051,1.8585;-2.373,-3.4142,2.0678;-3.0326,-3.6398,2.7278;-3.7725,-2.7865,.0367;-4.6651,-2.9388,.3555; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=QHBOH-H2.log NProcShared=64 Mem=60GB Chk=QHBOH-H2_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 QHBOH-H2 DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 16 5 10 11 12 3 4 5 7 8 6 7 9 13 14 16 15 17 1.4585 1.0887 1.0867 1.0887 1.0763 1.3775 1.3546 1.3536 1.6108 1.3048 1.3098 1.0145 1.1996 1.54 1.54 0.96 0.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 16 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 16 14 16 16 15 17 109.03 107.7772 109.0754 110.256 110.3793 110.265 131.035 122.3502 106.6093 102.2701 133.1561 124.5517 127.6828 119.8746 112.4411 103.4465 115.2328 125.0763 119.6699 111.2081 108.122 107.2848 109.7625 108.9943 111.4559 109.5 109.5 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 13 16 4 13 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 16 16 16 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 16 13 14 16 7 7 4 9 15 15 15 17 17 17 60.4272 -119.102 -179.891 0.5798 -60.1726 120.2982 -179.2068 2.5017 -0.0702 -178.3617 -0.3471 179.2113 -179.5762 -0.0178 0.1437 178.4648 178.6306 -3.0484 70.7539 -49.8173 -170.1433 -107.219 132.2098 11.8838 179.6974 0.1005 -0.1548 -178.5735 157.4056 35.9363 -84.9143 -159.255 -38.7381 82.5608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 15 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00395 0.00433 0.00883 0.01133 0.01714 0.02065 0.02524 0.03646 0.04591 0.06414 0.07660 0.07799 0.07923 0.08984 0.10273 0.14351 0.15929 0.16002 0.16009 0.16043 0.16094 0.16707 0.17959 0.19578 0.19863 0.23764 0.24858 0.25063 0.28164 0.31886 0.34910 0.34961 0.35010 0.35286 0.36455 0.38092 0.45080 0.46602 0.49098 0.55361 0.55860 0.56533 0.61690 0.65127 -1.63497733e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.75125 2.06019 2.05585 2.06012 2.03616 2.60898 2.56972 2.55578 3.10705 2.47942 2.48016 1.92518 2.34328 2.74605 2.81743 1.81124 1.80748 1.90721 1.88208 1.90887 1.92164 1.92115 1.92238 2.29588 2.12460 1.86268 1.77741 2.46874 2.03703 2.23277 2.08625 1.96415 1.79221 2.02832 2.10379 2.15049 1.89162 1.85308 1.78225 1.98613 1.92441 2.00969 1.89342 1.90573 1.04511 -2.09195 3.13374 -0.00333 -1.05898 2.08714 -3.13294 0.01335 -0.00017 -3.13706 -0.00468 3.13265 -3.13851 -0.00118 0.00152 3.10759 3.13983 -0.03728 1.25567 -0.88448 -2.99603 -1.88076 2.26227 0.15071 3.13972 0.00199 -0.00221 -3.10723 3.02565 0.94648 -1.29958 -2.33546 -0.32786 1.94845 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00004 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00008 -0.00003 -0.00002 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00012 -0.00008 -0.00013 -0.00008 -0.00013 -0.00008 -0.00003 -0.00019 0.00003 -0.00014 0.00007 0.00003 0.00003 -0.00001 -0.00003 -0.00002 0.00008 0.00010 0.00007 0.00005 0.00010 -0.00011 -0.00013 -0.00008 -0.00004 -0.00001 0.00003 0.00001 0.00005 -0.00002 -0.00001 -0.00017 -0.00009 -0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00008 -0.00003 -0.00003 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00012 -0.00008 -0.00012 -0.00008 -0.00012 -0.00008 -0.00002 -0.00018 0.00003 -0.00013 0.00007 0.00003 0.00002 -0.00001 -0.00003 -0.00002 0.00008 0.00009 0.00007 0.00006 0.00010 -0.00010 -0.00012 -0.00007 -0.00004 -0.00001 0.00003 0.00001 0.00002 -0.00005 -0.00004 -0.00020 -0.00012 -0.00014 2.75125 2.06019 2.05585 2.06012 2.03616 2.60897 2.56972 2.55579 3.10704 2.47942 2.48016 1.92517 2.34325 2.74607 2.81741 1.81124 1.80748 1.90721 1.88208 1.90887 1.92164 1.92115 1.92238 2.29587 2.12460 1.86268 1.77741 2.46874 2.03702 2.23276 2.08626 1.96415 1.79222 2.02832 2.10382 2.15047 1.89170 1.85305 1.78222 1.98613 1.92442 2.00967 1.89341 1.90574 1.04499 -2.09203 3.13362 -0.00341 -1.05910 2.08706 -3.13297 0.01317 -0.00014 -3.13719 -0.00461 3.13268 -3.13849 -0.00120 0.00149 3.10758 3.13991 -0.03719 1.25575 -0.88442 -2.99593 -1.88086 2.26215 0.15064 3.13968 0.00198 -0.00218 -3.10722 3.02567 0.94643 -1.29962 -2.33566 -0.32798 1.94831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000315 0.000092 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.019076e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 16 5 10 11 12 3 4 5 7 8 6 7 9 13 14 16 15 17 1.4559 1.0902 1.0879 1.0902 1.0775 1.3806 1.3598 1.3525 1.6442 1.3121 1.3124 1.0188 1.24 1.4531 1.4909 0.9585 0.9565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 16 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 16 14 16 16 15 17 109.2753 107.8351 109.3703 110.1016 110.0736 110.1443 131.5442 121.7304 106.7235 101.8381 141.4483 116.7131 127.9285 119.5335 112.5375 102.6863 116.2143 120.5386 123.2137 108.382 106.1736 102.1154 113.7969 110.2607 115.1466 108.4847 109.1902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 13 16 4 13 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 16 16 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 16 13 14 16 7 7 4 9 15 15 15 17 17 59.8807 -119.86 179.55 -0.1907 -60.6751 119.5842 -179.5043 0.7652 -0.0096 -179.7401 -0.2681 179.4876 -179.8234 -0.0677 0.0871 178.0519 179.8991 -2.1361 71.9449 -50.677 -171.66 -107.7599 129.6183 8.6353 179.8926 0.1141 -0.1264 -178.0312 173.3571 54.2296 -74.4604 -133.8121 -18.785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 1 No pseudopotential on this center. 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.862 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,16/E:(8,9)/CRV:2.3,3.3,4.4,6.2/rA:17nCC3HC3NN2NB4HHHHHOHOH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s8;s16;/rC:1.5259,.1831,.0443;-.4539,-1.022,1.0471;-.0609,-1.0367,2.0489;-1.6297,-1.5193,.5295;.2213,-.468,.0116;-.4252,-.5719,-1.117;-1.5247,-1.1997,-.7816;-2.897,-2.2624,1.1901;-2.2085,-1.4307,-1.4946;2.2709,-.5318,.3896;1.7586,.5109,-.9653;1.4802,1.0378,.7172;-3.5442,-1.5051,1.8585;-2.373,-3.4142,2.0678;-3.0326,-3.6398,2.7278;-3.7725,-2.7865,.0366;-4.6651,-2.9388,.3555; 0.000000 2.525376 0.000000 2.832692 1.076283 0.000000 3.618182 1.377526 2.236669 0.000000 1.458480 1.354604 2.133917 2.190730 0.000000 2.392824 2.210654 3.220601 2.249351 1.304832 0.000000 3.449727 2.126619 3.190873 1.353648 2.052557 1.309796 0.000000 5.182219 2.743667 3.206821 1.610805 3.785775 3.780296 2.626852 0.000000 4.349523 3.115399 4.162222 2.107106 3.016463 2.015007 1.014492 2.893660 0.000000 1.088736 2.845556 2.906088 4.026065 2.085191 3.088800 4.027991 5.508450 4.941987 0.000000 1.086738 3.360753 3.845917 4.223303 2.067852 2.442158 3.706694 5.831912 4.448289 1.784827 0.000000 1.088748 2.844773 2.907270 4.030579 2.085771 3.096142 4.035159 5.502302 4.959043 1.787815 1.784936 0.000000 5.643358 3.231375 3.519869 2.330640 4.320338 4.410572 3.337976 1.199626 3.610114 6.076233 6.337016 5.745806 0.000000 5.677704 3.232206 3.316432 2.551364 4.431459 4.692131 3.707180 1.540000 4.080687 5.717533 6.455678 6.040855 2.249446 0.000000 6.526541 4.040703 4.008534 3.361138 5.293907 5.567211 4.532591 2.068864 4.836109 6.576784 7.336401 6.803575 2.360970 0.960000 0.000000 6.073842 3.891959 4.570263 2.537794 4.617995 4.176118 2.870563 1.540000 2.574676 6.459934 6.516831 6.532966 2.239035 2.545228 2.918538 0.000000 6.940553 4.678280 5.261623 3.355437 5.486264 5.074165 3.765557 2.068864 3.425171 7.341843 7.409976 7.328642 2.360252 2.900337 2.963867 0.960000 0.000000 3.9266794 0.9482215 0.7906725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.862 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,16/E:(8,9)/CRV:2.3,3.3,4.4,6.2/rA:17nCC3HC3NN2NB4HHHHHOHOH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s8;s16;/rC:1.5018,.2052,-.0363;-.4,-.9828,1.136;.0419,-.9128,2.1161;-1.5863,-1.5418,.7043;.2194,-.4804,.0346;-.4723,-.6736,-1.0635;-1.537,-1.3043,-.6262;-2.9161,-2.3291,1.2657;-2.2809,-1.6346,-1.239;2.2851,-.4578,.3315;1.6862,.4601,-1.0778;1.462,1.1102,.5703;-3.6167,-1.5178,1.8892;-2.4229,-3.4261,2.0812;-3.1701,-3.8455,2.5104;-3.5962,-2.7347,.0025;-4.5281,-2.5293,.0672; 0.000000 2.530344 0.000000 2.830939 1.077489 0.000000 3.624505 1.380610 2.245039 0.000000 1.455896 1.359836 2.133379 2.199022 0.000000 2.392559 2.222240 3.229791 2.262702 1.312054 0.000000 3.443942 2.121636 3.188552 1.352458 2.049473 1.312444 0.000000 5.256973 2.856545 3.388081 1.644179 3.842481 3.760047 2.555712 0.000000 4.374880 3.098799 4.144038 2.065724 3.034025 2.055522 1.018760 2.675690 0.000000 1.090205 2.851830 2.902390 4.037606 2.087125 3.097761 4.030207 5.606020 4.969884 0.000000 1.087911 3.366751 3.845703 4.229989 2.067221 2.438160 3.702152 5.869645 4.489019 1.785316 0.000000 1.090171 2.857949 2.915222 4.042702 2.088289 3.097199 4.031802 5.610714 4.981593 1.786862 1.785752 0.000000 5.733650 3.346664 3.715198 2.350921 4.385298 4.395197 3.270767 1.240012 3.403411 6.195243 6.390236 5.868450 0.000000 5.750912 3.309785 3.520378 2.479113 4.455012 4.611908 3.552018 1.453147 3.775324 5.834154 6.478097 6.160560 2.259071 0.000000 6.687427 4.214004 4.367387 3.328328 5.379879 5.487481 4.354749 1.978249 4.442658 6.781211 7.416060 7.055508 2.450221 0.958465 0.000000 5.885079 3.816983 4.585083 2.440317 4.431897 3.891428 2.584907 1.490919 2.116981 6.315294 6.267184 6.378966 2.245193 2.485105 2.775839 0.000000 6.621755 4.535942 5.262748 3.167823 5.170838 4.601235 3.305775 2.018706 2.748911 7.126100 6.990335 7.027112 2.274538 3.048387 3.089696 0.956477 0.000000 4.1169122 0.9681782 0.8140382 -10.36855 -10.35938 -10.33545 -6.81452 -1.27633 -1.08474 -1.01913 -0.99442 -0.95572 -0.89252 -0.78152 -0.74622 -0.68042 -0.63428 -0.60523 -0.58437 -0.55534 -0.54914 -0.53111 -0.49444 -0.47639 -0.46473 -0.42905 -0.42628 -0.37393 -0.36542 -0.35506 -0.29733 -0.29347 0.02275 0.09137 0.16149 0.17306 0.19377 0.21428 0.21707 0.22259 0.23290 0.24335 0.26916 0.29562 0.33040 0.34532 0.36645 0.40193 0.42391 0.46409 0.47118 0.54345 0.56169 0.56803 0.59379 0.60241 0.65070 0.66962 0.67223 0.70389 0.71403 0.72003 0.73395 0.75809 0.80697 0.82316 0.84669 0.86804 0.87157 0.87628 0.92585 0.92865 0.93993 0.94698 0.97123 0.98867 1.02195 1.03564 1.04792 1.09783 1.11604 1.13434 1.16072 1.19295 1.21555 1.26272 1.29013 1.29621 1.32887 1.33474 1.36161 1.38882 1.42450 1.44005 1.47098 1.49576 1.55005 1.62071 1.64132 1.66904 1.68314 1.71146 1.75904 1.77398 1.79103 1.81710 1.82939 1.88140 1.88648 1.92945 1.95268 1.96762 2.02314 2.04074 2.05208 2.07493 2.07824 2.08593 2.09407 2.14930 2.18688 2.20888 2.22026 2.25684 2.27936 2.34091 2.35116 2.38504 2.44668 2.47312 2.49923 2.51681 2.53036 2.58231 2.61007 2.64615 2.64753 2.67329 2.69633 2.70257 2.72934 2.75089 2.76362 2.79995 2.81089 2.83014 2.84840 2.86183 2.90555 2.93163 2.94955 2.97895 3.00755 3.06465 3.18471 3.25560 3.30839 3.32629 3.47249 3.49409 3.55457 3.63270 3.64033 3.72681 30 31 32 33 34 35 36 37 38 39 O|O|O|O|O|V|V|V|V|V -0.37393 -0.36542 -0.35506 -0.29733 -0.29347 0.02275 0.09137 0.16149 0.17306 0.19377 -0.00049 -0.00030 -0.00110 -0.00083 -0.00002 -0.00027 0.00018 0.01531 -0.12010 -0.01622 0.00067 0.00226 0.00132 0.00251 -0.00155 0.00081 -0.00007 -0.02517 0.19153 0.01075 -0.01074 0.00089 -0.00851 -0.00447 0.00237 0.00189 -0.02328 -0.22885 0.07277 -0.00858 -0.00278 -0.00362 -0.01611 -0.00268 0.00202 -0.00768 0.04601 -0.11380 0.03904 -0.06543 0.00966 -0.00080 0.00809 -0.00139 -0.00136 -0.00138 0.00993 -0.00451 0.02250 0.30490 0.00139 0.00568 0.00697 0.00205 0.00224 0.00029 -0.00030 -0.32263 1.84807 0.32060 0.00128 0.00403 -0.01543 -0.00020 0.00412 0.01236 -0.08410 -0.69214 0.31400 -0.07057 -0.02303 -0.00405 -0.00066 -0.00099 -0.00932 -0.02787 0.16716 -0.37468 0.16734 -0.23239 -0.00001 -0.00348 0.00566 -0.00082 -0.00119 -0.00337 0.03720 0.12637 0.04351 0.98135 0.00032 -0.00009 -0.00099 -0.00011 0.00012 0.00167 -0.00225 0.01296 -0.00327 0.02194 -0.00007 0.00007 0.00126 -0.00028 -0.00012 0.00158 0.00145 -0.00428 -0.00124 -0.02035 0.00233 0.00002 -0.00106 -0.00004 0.00062 0.00601 -0.00714 -0.00405 -0.00094 -0.02043 -0.00077 0.00034 0.00172 0.00018 -0.00039 -0.01854 0.00725 -0.00929 0.00292 0.00158 0.00120 -0.00030 -0.00140 0.00018 0.00044 0.01491 -0.00708 -0.01087 0.00420 0.01017 -0.00794 -0.00064 -0.00928 -0.00284 0.00114 -0.00003 0.00081 0.02629 -0.00762 0.01285 0.01567 0.00476 0.01877 0.00900 -0.00714 -0.00072 0.00400 -0.06637 0.06044 -0.00093 -0.16086 -0.02709 0.04270 -0.01423 -0.03653 -0.09477 0.16000 0.00113 -0.00352 0.00726 0.26308 0.02870 -0.15920 0.00615 0.07132 0.18999 -0.31456 0.02518 -0.01344 -0.01006 0.04361 0.00872 -0.04925 0.00937 0.01233 0.03885 -0.06488 -0.13647 0.03295 0.07776 0.01651 -0.06279 0.02940 0.02352 0.05696 0.00488 -0.04482 -0.30799 -0.05398 -0.29723 -0.10756 0.01620 0.02324 0.01338 -0.07889 -0.11941 0.26939 0.21923 -0.14098 0.19206 0.18351 0.02643 -0.12747 0.03160 0.03962 0.24021 -0.46117 0.18874 -0.15047 0.03686 0.03814 0.02741 -0.03061 -0.01431 -0.00615 0.04881 -0.09073 -0.42697 0.29147 0.32915 -0.00113 -0.00098 0.00317 0.00007 -0.00144 0.00363 -0.00290 0.01009 0.00952 -0.01698 0.00606 -0.00023 0.00470 0.00025 0.00005 -0.00873 0.00068 0.01606 0.00782 -0.00777 -0.00625 -0.00110 0.00591 -0.00026 -0.00267 0.00828 -0.01081 0.00409 0.00081 -0.00081 0.00704 -0.00059 -0.00428 0.00024 0.00159 0.01801 0.01809 0.00154 -0.00138 0.00820 -0.00849 -0.00167 0.00215 -0.00031 -0.00017 -0.01039 -0.01540 -0.00417 -0.00633 0.01458 0.00021 -0.00223 -0.00052 0.00525 -0.00561 -0.00144 0.00477 0.03914 0.04900 -0.05778 0.00568 -0.00998 0.01590 -0.00919 0.01260 -0.00207 -0.00264 0.62222 -0.18087 -0.38332 -0.00346 -0.00105 0.00180 -0.00043 -0.00051 -0.00384 0.00739 0.00785 -0.00148 0.00121 0.00656 0.00063 -0.00372 0.00012 0.00202 0.00760 -0.01473 0.00296 -0.00158 0.00146 0.00176 0.00004 -0.00048 0.00025 0.00023 0.00165 -0.00306 0.00333 0.00206 -0.00333 0.02871 -0.00872 0.03712 -0.00687 -0.00704 0.00045 -0.00012 -0.01786 -0.00121 0.00519 -0.05223 0.01168 -0.06589 0.01278 0.01908 0.00128 0.00745 0.02276 0.00474 -0.00731 -0.02725 -0.03618 0.19511 -0.01178 -0.03958 -0.05660 -0.20080 0.02040 -0.02879 0.05130 0.31540 0.00923 -0.04569 -0.01040 0.01665 0.10883 0.39386 0.03587 0.02322 -0.01123 -0.00489 0.02246 -0.09276 0.01583 0.01998 0.02021 0.07932 -0.05199 -0.08222 0.13281 -0.17505 0.09320 -0.23714 0.03241 0.01443 -0.01933 -0.02985 0.17022 -0.00595 0.04934 0.00149 0.03347 0.12583 -0.00609 -0.08380 -0.05123 -0.20935 0.00858 -0.07669 0.21032 0.20424 0.02256 -0.04724 -0.04011 -0.06309 0.11796 0.55219 -0.00186 0.02674 0.03208 0.00138 0.03498 -0.05503 0.05015 -0.02013 0.01431 0.11072 0.11466 -0.19515 0.31471 0.00162 -0.00481 0.00229 -0.00394 -0.00065 0.00701 -0.00161 -0.02084 -0.00588 0.01216 0.00177 0.00326 -0.00405 0.00233 0.00412 -0.00801 -0.00045 -0.01019 0.00260 0.00062 0.00012 0.00289 -0.00068 0.00069 -0.00336 0.02010 -0.00357 -0.00082 0.00112 -0.00246 -0.01308 0.00092 0.01088 -0.00006 -0.00636 -0.00653 0.01065 0.00330 0.00228 -0.00214 0.00920 0.00175 -0.00584 0.00209 0.00547 0.00955 -0.00838 0.00910 0.00418 -0.00338 0.00639 -0.00247 0.00723 0.00103 -0.00206 0.00069 0.00006 0.06225 0.00023 0.03615 -0.01768 0.00459 -0.02143 0.00047 0.00430 -0.00112 0.00001 -0.13091 0.00013 -0.06816 0.03314 -0.00890 0.00203 0.00323 0.00079 0.17240 -0.06450 -0.08575 -0.01728 0.01970 -0.01878 0.00942 0.05256 0.00367 -0.01292 -0.33919 0.12699 -0.03934 -0.01094 -0.02078 -0.00946 -0.00857 0.00308 -0.00357 0.00077 -0.06701 0.02478 -0.01618 0.01164 0.15895 -0.02511 0.03157 -0.02479 -0.02706 0.00947 -0.00761 0.00166 -0.86049 0.20857 -0.44339 0.01707 -0.02220 -0.00934 0.00816 0.00134 0.19290 -0.07781 -0.27877 -0.16557 -0.07049 -0.01152 0.00496 0.03595 0.00758 -0.00705 -0.37595 0.14692 -0.09559 -0.10055 -0.09285 -0.00735 -0.00807 0.00697 -0.01768 0.01382 -0.07696 0.01938 -0.19947 0.09260 0.28287 0.00792 0.00044 -0.00464 -0.00066 0.00206 -0.00439 -0.00825 -0.01007 -0.00760 0.02254 -0.01328 -0.00077 0.00362 0.00037 -0.00310 0.00391 0.01371 0.01013 0.00471 0.03797 0.02020 0.00285 -0.01341 0.00158 0.00570 -0.01381 -0.02183 0.00592 0.00015 0.01033 0.00452 0.00123 -0.00193 0.00057 0.00141 0.01241 -0.01199 0.00869 0.01225 0.00884 0.00310 0.00052 0.00011 0.00031 0.00032 -0.01213 0.00293 0.00803 0.01555 0.00066 -0.00402 0.00424 -0.00348 -0.00069 -0.00003 -0.00037 0.00044 -0.00062 -0.02633 -0.03379 0.00551 -0.00514 0.00271 0.00179 -0.00079 0.00095 0.00013 0.00855 0.07924 0.08709 0.17009 0.00749 -0.04566 -0.00974 0.02894 -0.20223 -0.01690 -0.01839 -0.07412 0.12435 -0.25779 -0.04234 0.17287 -0.02266 -0.07137 0.39677 0.03486 -0.02308 -0.03553 0.02201 -0.09484 0.01313 -0.01435 0.00912 -0.00961 0.08040 0.00627 0.07021 -0.00195 0.18896 0.02504 -0.04583 0.02644 0.01467 0.00877 0.00308 -0.01149 -0.16810 0.13756 0.37878 0.12187 0.01165 -0.03635 -0.01699 0.02762 -0.22140 -0.02564 0.01372 -0.14347 0.24245 -0.19348 -0.03083 0.12481 -0.02622 -0.06125 0.43286 0.04941 0.02152 -0.06183 0.06970 -0.06818 -0.00118 -0.00855 0.00603 -0.00385 0.08741 0.00361 -0.08454 -0.04962 0.25423 -0.00620 0.00002 0.00042 -0.00023 -0.00074 0.00033 0.00222 0.00559 0.01008 0.00002 0.00722 0.00134 -0.00330 -0.00007 0.00182 -0.00122 -0.00015 -0.01177 0.00072 -0.01743 -0.01132 -0.00111 0.00763 -0.00090 -0.00302 0.00049 0.00850 -0.00600 -0.00083 -0.00797 -0.00536 -0.00163 0.00040 -0.00001 0.00024 0.00231 -0.01662 -0.00692 -0.00649 -0.00515 0.00054 0.00053 0.00149 0.00094 -0.00061 -0.00160 0.01358 -0.00505 -0.00803 -0.00176 -0.00380 0.00100 -0.00441 0.00653 0.00036 0.00054 0.00000 0.06769 0.06386 -0.01984 0.00924 -0.00527 0.00928 -0.01767 -0.00198 -0.00066 -0.00063 -0.17045 -0.14514 0.04094 -0.00543 0.00510 0.01412 0.01598 -0.01879 0.14909 0.10210 0.12581 0.02787 -0.01440 -0.01794 -0.00679 -0.05319 0.01288 0.03418 -0.28801 -0.19831 0.04978 -0.01325 -0.01387 0.03846 -0.03704 0.03721 -0.00973 -0.00323 -0.05448 -0.04139 0.06531 0.10829 0.06669 0.01301 0.02328 0.02382 -0.02664 0.00253 -0.00677 0.00932 -0.62240 -0.78506 0.31418 -0.00379 -0.00558 0.01119 -0.00788 -0.02406 0.16453 0.12493 0.31154 0.14106 -0.04180 -0.00751 0.00405 -0.03515 0.00666 0.04413 -0.32220 -0.25539 0.11527 0.02726 -0.05107 0.03541 -0.04350 0.04285 0.03405 -0.00246 -0.06217 -0.05508 0.24782 0.21575 0.17803 0.00780 0.00036 -0.00009 -0.00009 0.00118 -0.00085 0.00840 0.00564 -0.00149 -0.01341 -0.00662 -0.00214 0.01053 -0.00192 -0.00295 0.00515 -0.01290 0.02135 0.00137 0.01620 0.01577 0.00104 -0.00532 -0.00033 0.00297 -0.00045 0.02118 0.00799 0.00018 0.01086 0.01384 0.00298 -0.00685 0.00165 0.00331 -0.01882 0.01090 0.01007 0.00800 0.00733 -0.00818 0.00019 0.00092 0.00080 -0.00066 0.01316 -0.00207 0.00759 0.01084 0.00432 0.01166 0.00353 0.00007 0.00393 0.01327 0.00264 0.00449 -0.01513 0.00040 0.00343 -0.03448 -0.00494 -0.01588 -0.00204 -0.00922 -0.00355 -0.01558 0.02258 -0.00344 -0.00909 -0.05914 -0.08315 -0.12786 0.05864 0.08303 0.00470 -0.01033 0.01968 -0.02049 0.01567 0.03254 0.03225 0.08726 -0.06986 -0.14043 0.00310 0.06214 0.00112 -0.01968 0.00459 0.06792 -0.18556 0.07318 -0.01316 -0.10788 -0.00489 -0.00653 -0.05460 -0.04167 0.06350 0.06062 0.00324 0.07461 -0.02692 -0.06465 0.00136 0.11795 -0.00188 0.00228 0.05488 0.05018 -0.03419 0.00830 -0.09904 -0.04093 0.04106 -0.00005 -0.04972 -0.06144 0.01119 0.02612 0.00480 0.09865 0.04462 0.05474 0.00292 0.11341 -0.02670 -0.04505 0.01433 -0.02790 -0.07654 0.00169 -0.06623 0.11149 0.01032 -0.02589 -0.13593 -0.08344 0.04776 0.00253 -0.00766 0.00982 0.00019 0.01245 -0.00082 -0.00259 0.00388 0.00262 -0.00264 0.00805 0.00757 0.00869 0.00069 0.02164 0.00336 0.01382 -0.00424 -0.00173 0.00584 -0.00021 0.01210 0.00613 -0.02243 -0.01393 -0.00268 -0.01279 -0.00266 -0.00223 0.00512 -0.00799 0.01059 0.00945 -0.00297 0.01518 -0.00429 -0.01869 -0.00277 -0.00067 0.00330 -0.00880 0.00912 -0.01785 -0.00653 0.00847 0.00311 0.01279 -0.00225 -0.00047 0.00484 0.00175 0.00622 0.00347 -0.00235 -0.00180 0.00399 0.00300 0.13741 0.07959 0.04070 0.02839 -0.04391 0.03835 0.03811 -0.01890 0.00106 -0.01369 1.02264 0.76865 0.05759 -0.00106 0.00113 -0.00114 -0.00119 -0.00029 0.00621 0.00485 -0.00772 -0.00724 -0.00431 -0.00122 0.00069 -0.00242 -0.00042 0.00132 -0.01185 -0.00817 -0.00198 -0.00367 -0.00187 0.00085 -0.00158 0.00077 0.00040 -0.00037 -0.00228 -0.00215 -0.01240 -0.00352 0.00057 -0.00602 0.00286 0.01101 -0.00050 -0.00266 -0.05681 0.03008 0.00953 -0.03539 -0.06551 -0.02255 -0.00032 0.02190 -0.00215 -0.01013 -0.15059 0.24027 0.35891 -0.91516 -0.74302 0.00050 -0.00004 -0.00053 -0.00008 0.00036 -0.00286 -0.00038 -0.00564 -0.00133 -0.00575 0.00027 0.00001 -0.00006 -0.00007 0.00014 -0.00155 -0.00022 -0.00755 0.00490 0.00245 0.00028 0.00000 0.00009 -0.00004 -0.00005 -0.00034 0.00123 0.00254 -0.00190 0.00779 -0.00793 -0.00047 -0.00930 0.00013 0.00116 0.00091 0.00003 0.05322 -0.02978 0.13750 -0.00415 -0.00568 -0.00495 -0.00151 0.00204 0.00351 0.00186 0.53911 -0.81199 1.29445 -0.00027 0.00014 -0.00042 0.00007 0.00010 -0.00054 -0.00071 -0.00735 0.00254 0.00194 -0.00021 -0.00000 -0.00018 -0.00002 0.00001 0.00099 0.00132 -0.00272 0.00034 0.00234 -0.00037 -0.00007 -0.00038 0.00001 0.00017 0.00020 0.00023 -0.00452 0.00565 -0.00639 0.00880 -0.00178 -0.00840 -0.00089 0.00201 0.05588 -0.03001 0.00908 -0.03696 -0.06711 0.02712 0.00001 -0.01805 -0.00172 0.00953 0.14689 -0.24183 0.35649 -0.95477 -0.76001 -0.00066 -0.00019 0.00026 -0.00019 -0.00009 0.00288 0.00015 -0.00893 0.00271 -0.00048 -0.00052 -0.00007 0.00004 -0.00003 -0.00000 0.00126 0.00054 -0.00111 -0.00307 -0.00842 0.00005 0.00008 0.00034 0.00004 -0.00013 0.00029 -0.00107 0.00383 -0.00388 0.00554 0.04835 -0.03066 0.11557 -0.07898 -0.19531 -0.02170 -0.05674 -0.00764 -0.00645 -0.00074 0.08046 -0.03643 0.13331 -0.15253 -0.38007 -0.02850 -0.24993 0.02984 0.04392 -0.06583 0.00111 -0.00257 0.00038 -0.00131 -0.00389 0.00080 0.00303 -0.00037 -0.00176 0.00219 -0.00129 0.00186 -0.00352 0.00100 0.00248 0.00085 0.00331 0.00021 -0.00053 -0.00008 -0.00092 -0.00272 -0.00221 0.00179 0.00314 -0.00065 -0.00230 -0.00104 -0.00093 0.00193 -0.03014 -0.03368 -0.02418 -0.00009 0.00738 -0.00624 -0.02234 0.00141 -0.00109 0.00534 0.06913 0.07088 0.05050 -0.00263 -0.01794 0.01776 0.04835 -0.00452 0.00149 -0.01119 0.16290 0.23120 0.26285 -0.29235 0.02631 0.00170 -0.03768 0.01642 0.01813 -0.00502 0.03578 -0.32665 0.09826 -0.05322 0.38482 0.01672 0.04565 0.02396 0.02927 -0.03414 -0.05131 -0.05715 0.12334 -0.26550 0.24801 -0.00653 -0.03265 0.01333 0.00695 -0.00676 0.12432 0.16214 0.12155 0.04107 -0.01864 0.02788 0.17202 0.00171 0.00756 -0.04359 0.10613 0.16853 0.19383 -0.22242 0.03123 -0.01637 -0.06099 0.01712 0.02843 -0.00554 0.01790 -0.22938 0.07770 -0.02807 0.30163 0.00304 0.03732 0.03677 0.04407 -0.04290 -0.01726 -0.04669 0.09652 -0.21087 0.17931 0.00748 -0.01475 0.00911 -0.00142 0.00257 0.00075 0.00667 0.00341 -0.00769 0.00377 0.00016 -0.00289 0.00205 0.00072 -0.00176 0.00459 0.00445 -0.00101 0.00327 -0.00666 0.00068 0.00273 -0.00021 0.00124 -0.00096 0.00138 -0.00516 0.00347 -0.00537 0.00441 0.00075 0.00186 -0.00004 0.00079 -0.00077 -0.00642 -0.00253 -0.00998 0.00924 -0.00461 -0.00007 0.00099 -0.00064 0.00002 -0.00081 -0.00107 0.01303 -0.00205 -0.00142 -0.00916 -0.00094 -0.00133 -0.00100 -0.00119 0.00197 -0.08376 -0.05236 -0.06151 0.01684 0.03421 -0.01180 -0.03041 0.00307 -0.00244 0.00437 -0.06373 -0.02064 -0.03793 -0.00234 0.00288 -0.04078 -0.13898 0.05667 0.03856 0.00426 -0.00019 0.00363 0.00437 -0.00875 0.00461 -0.00025 -0.00050 0.00013 0.00008 -0.00048 0.00010 -0.01258 0.00299 -0.00257 0.01266 0.00041 0.00107 0.00040 0.00138 -0.00180 0.00346 0.00143 0.00799 -0.01025 0.00680 0.00055 -0.00128 0.00039 -0.00056 0.00035 -0.02145 0.03705 -0.01327 0.00835 0.00229 -0.00127 -0.00980 0.02744 0.02871 -0.01734 0.04809 -0.07603 0.02819 -0.01798 -0.00848 0.00074 0.02306 -0.05739 -0.05924 0.03533 0.05099 -0.05866 -0.00695 -0.16472 -0.01266 -0.00136 0.01020 0.01131 0.02235 -0.01182 0.06985 0.16336 0.31127 0.43495 0.18319 0.00943 -0.02851 -0.03213 -0.02945 0.01784 -0.14853 0.36987 -0.11052 -0.16792 0.22268 0.01614 0.03681 0.01209 0.00010 0.03646 0.08904 -0.18852 0.06570 -0.05878 0.03247 0.01890 0.06752 -0.24313 -0.26000 0.16041 0.02084 -0.05119 -0.01418 -0.12279 0.00643 0.00650 -0.01567 0.02678 0.04655 -0.02742 0.05086 0.11326 0.23359 0.33100 0.15101 0.00856 -0.04079 -0.03303 -0.02559 0.01871 -0.10734 0.26609 -0.08292 -0.13760 0.17483 0.01753 0.04143 -0.02847 -0.04709 0.04491 -0.00336 0.00961 -0.00311 -0.00863 0.00452 0.00057 0.00105 0.00074 0.00025 0.00256 0.00351 -0.00836 0.00067 -0.00005 -0.00287 -0.00051 -0.00079 -0.00153 -0.00206 -0.00178 0.00177 0.00660 0.01015 0.00822 0.00482 0.00044 -0.00136 -0.00287 -0.00317 -0.00047 -0.00314 -0.00041 -0.00361 0.00107 0.00246 0.00046 -0.00247 -0.00011 -0.00108 -0.00048 -0.00152 -0.00296 -0.00589 -0.00869 -0.00180 0.00006 0.00218 0.00109 0.00097 -0.00129 -0.05762 0.06979 -0.04521 0.01556 0.03150 0.00294 -0.01329 0.03615 0.03674 -0.02240 -0.03852 0.03147 -0.03384 0.01046 -0.00272 0.00467 -0.09226 0.20272 0.24679 -0.18336 -0.00326 0.00460 -0.00399 -0.00436 0.00191 0.00035 0.00025 -0.00052 -0.00035 0.00178 0.00189 0.00683 0.01076 0.01537 0.00577 0.00042 -0.00157 -0.00182 -0.00171 0.00111 -0.00264 0.00926 -0.00163 -0.00697 0.00488 0.00008 0.00011 0.00158 0.00208 0.00098 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 H 1S 2S 3PX 3PY 3PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 H 1S 2S 3PX 3PY 3PZ 16 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 H 1S|2S|3PX|3PY|3PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 H 1S|2S|3PX|3PY|3PZ|16 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ 1.99623 0.66244 0.61555 0.72550 0.77178 0.58118 0.17156 0.31078 0.36780 0.00855 0.00331 0.00729 0.00904 0.01271 1.99612 0.68742 0.71489 0.63811 0.72710 0.43391 0.21955 0.34421 0.18610 0.01007 0.01681 0.00909 0.00647 0.00564 0.52158 0.25566 0.00245 0.00259 0.00763 1.99667 0.70332 0.77218 0.59592 0.64591 0.54825 0.16614 0.28818 0.01924 0.01648 0.00905 0.01036 0.00749 0.00595 1.99700 0.78789 0.84110 0.86162 0.80577 0.72513 0.36474 0.49968 0.27059 0.01622 0.01850 0.01512 0.00880 0.00884 1.99725 0.83886 0.71161 0.75424 0.87699 0.81622 0.21853 0.39992 0.34087 0.01685 0.01801 0.01185 0.01186 0.01297 1.99690 0.78401 0.81470 0.85326 0.86080 0.76570 0.34643 0.49861 0.35331 0.01002 0.01958 0.00937 0.00989 0.00831 1.99531 0.50334 0.49213 0.47177 0.46685 0.12875 0.14183 0.13375 0.12802 0.01420 0.02687 0.02685 0.01333 0.02114 0.49321 0.12207 0.00941 0.00585 0.00838 0.52429 0.26969 0.00422 0.00405 0.00278 0.52282 0.26996 0.00181 0.00263 0.00671 0.52465 0.27195 0.00146 0.00544 0.00414 0.52939 0.69523 0.00175 0.00213 0.00186 1.99701 0.88864 0.96926 0.99566 0.94278 0.93593 0.65836 0.67307 0.59492 0.00102 0.00586 0.00117 0.00297 0.00283 0.50159 0.16283 0.01494 0.01024 0.01492 1.99699 0.88528 0.84963 1.07147 0.99207 0.93633 0.49032 0.75662 0.69284 0.00287 0.00441 0.00208 0.00316 0.00068 0.49940 0.15948 0.01859 0.01107 0.01046 6.3356 5.6433 -1.5975 8.6336 -56.4829 -72.6878 -51.7364 -10.7976 6.1744 5.6049 3.8195 -12.3854 8.5660 -10.7976 6.1744 5.6049 209.8072 302.4351 -59.2027 103.6752 87.5138 -23.5063 63.5913 74.4760 -34.4716 -1.7125 -1298.9733 -1381.5142 -379.9199 -491.3421 128.7321 -672.5204 233.3082 162.2406 178.7770 -442.6489 -279.6959 -248.7110 13.8302 32.7493 -153.4481 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 1 6 7 7 7 5 1 1 1 1 1 8 1 8 1 -0.002035718 -0.000736736 -0.000923244 0.000210282 -0.000899813 0.000587282 0.000077313 -0.000072000 0.000609273 -0.002537605 -0.004647312 0.002824466 0.003319565 0.001237778 0.002005114 0.003517960 0.003646166 -0.008368879 -0.004446371 -0.003030276 0.001929417 -0.021902979 -0.053043997 0.001657014 -0.000639503 -0.000402447 0.002081660 0.000684774 -0.000326344 0.000365535 0.000294350 0.000290266 -0.000650220 0.000236984 0.000601923 0.000561340 -0.003053958 0.013496819 0.007032498 0.000424291 0.024199454 -0.016793632 -0.000456995 0.003917426 -0.003611323 0.021874839 0.013396487 0.009213456 0.004432772 0.002372607 0.001480243 0.053043997 0.010288847 7 -458.572763401 PT40019.900S 2021-04-17T18:57:13.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H C N N N B H H H H H O H O H -0.243732 0.004489 0.210087 0.214874 -0.221014 -0.026025 -0.330890 0.435859 0.361079 0.194972 0.196071 0.192355 -0.230352 -0.669497 0.295477 -0.684752 0.301000 -0.00000 -10.36493 -10.35496 -10.32454 -6.81248 -1.26497 -1.07595 -1.04379 -1.01777 -0.94810 -0.88511 -0.77024 -0.74021 -0.66956 -0.62616 -0.60075 -0.58909 -0.54823 -0.54306 -0.52864 -0.51178 -0.48554 -0.46114 -0.43315 -0.41938 -0.38716 -0.36551 -0.35445 -0.32338 -0.29663 0.02810 0.10017 0.16912 0.18118 0.19604 0.21376 0.22094 0.23075 0.23685 0.24327 0.27549 0.30021 0.32148 0.34170 0.36524 0.40241 0.42990 0.46095 0.49920 0.55128 0.55872 0.57612 0.60133 0.62128 0.65325 0.67702 0.69133 0.70536 0.72230 0.73316 0.74964 0.76423 0.80005 0.82363 0.85058 0.86329 0.87628 0.88499 0.91975 0.92728 0.93848 0.94681 0.97920 0.99074 1.00637 1.03264 1.03788 1.09774 1.11349 1.14388 1.15441 1.19603 1.19764 1.25298 1.29165 1.30405 1.33012 1.36176 1.36581 1.39263 1.43186 1.44416 1.48526 1.50042 1.53724 1.60648 1.65055 1.68138 1.69239 1.71068 1.73660 1.79475 1.81541 1.82291 1.85721 1.88867 1.90873 1.92818 1.96512 1.97022 2.00440 2.04594 2.07700 2.08188 2.09050 2.10148 2.11905 2.15098 2.19419 2.22084 2.23982 2.27338 2.29751 2.34377 2.35204 2.38720 2.45659 2.47189 2.50754 2.52077 2.54665 2.58688 2.61810 2.62438 2.65814 2.67647 2.71168 2.72407 2.74675 2.74903 2.77752 2.79243 2.81671 2.84163 2.87146 2.87760 2.91869 2.93226 2.95087 2.97954 3.05052 3.09286 3.17063 3.25454 3.26855 3.30231 3.47446 3.49651 3.56834 3.63157 3.63901 3.71346 30 31 32 33 34 35 36 37 38 39 O|O|O|O|O|V|V|V|V|V -0.38716 -0.36551 -0.35445 -0.32338 -0.29663 0.02810 0.10017 0.16912 0.18118 0.19604 -0.00029 -0.00099 0.00193 -0.00222 -0.00076 -0.00014 0.00051 -0.06406 -0.10831 -0.00558 0.00197 0.00183 -0.00295 0.00528 0.00295 0.00045 -0.00041 0.10256 0.16700 -0.00472 0.00426 -0.01566 0.01546 -0.01430 -0.00792 0.00403 -0.02501 0.23810 -0.04083 0.01675 -0.01136 -0.00517 0.01988 -0.00808 -0.00630 -0.01021 0.04818 0.12535 -0.01441 -0.04055 0.00411 0.01451 -0.01261 0.00090 0.00394 -0.00159 0.00748 -0.00978 0.04398 0.30773 0.00749 0.00706 -0.01322 0.00845 0.00233 0.00047 -0.00569 1.06179 1.65201 0.15465 0.00160 -0.00287 0.02208 -0.00594 -0.00840 0.01609 -0.09117 0.76740 -0.07388 0.01328 -0.00374 -0.02514 0.00228 -0.00675 0.00371 -0.03297 0.17495 0.42701 -0.02739 -0.15044 0.00049 0.00515 -0.00946 -0.00044 0.00181 -0.00460 0.02517 -0.17804 0.18088 0.98339 -0.00058 -0.00024 0.00129 -0.00032 -0.00023 0.00080 -0.00147 -0.01419 0.00598 0.02505 0.00071 0.00009 -0.00137 -0.00016 0.00035 0.00138 0.00179 0.00109 -0.00327 -0.01903 -0.00046 0.00242 0.00093 0.00026 -0.00045 0.00445 -0.00643 0.00216 -0.00386 -0.01774 0.00135 -0.00098 -0.00209 0.00020 0.00063 -0.01994 0.00756 0.00896 -0.00171 0.00177 -0.00119 0.00140 0.00103 0.00049 -0.00042 0.01426 -0.00636 0.01263 -0.00217 0.00877 -0.00418 -0.01216 0.01427 -0.00637 -0.00428 0.00006 0.00086 -0.02820 0.00678 0.01098 0.01247 0.02544 -0.02979 0.01565 0.01297 -0.00086 0.00341 0.08619 0.02381 -0.00081 -0.00590 -0.17430 -0.03927 -0.04470 0.02312 -0.10514 0.16052 0.00995 0.00015 0.01103 -0.04722 0.24477 0.18391 0.02204 -0.06738 0.20306 -0.30160 -0.01422 -0.01046 -0.00595 -0.00837 0.02962 0.04186 0.00785 -0.01252 0.03243 -0.04935 0.14746 -0.04251 0.08996 -0.05014 0.03252 -0.07726 0.04926 -0.03608 0.00233 -0.06337 0.28505 -0.22264 -0.26709 0.03100 -0.11277 -0.02061 -0.02376 0.06159 -0.13171 0.27804 -0.21392 -0.00893 0.21925 -0.02173 0.17890 0.13889 0.03497 -0.03935 0.25752 -0.44380 -0.19228 -0.05832 0.06852 0.01716 0.02658 0.03574 -0.01619 -0.00348 0.03957 -0.06495 0.54838 0.05795 0.34319 -0.00010 -0.00036 -0.00266 0.00020 0.00167 0.00332 -0.00181 -0.00348 0.01033 -0.01767 0.00087 0.00832 -0.00688 0.00217 0.00253 -0.00870 0.00033 -0.01040 0.01418 -0.01214 0.00090 -0.00384 -0.00737 -0.00011 0.00318 0.01049 -0.00900 -0.00375 0.00359 -0.00359 -0.00299 0.00790 0.00448 0.00107 -0.00175 0.01651 0.02049 -0.00266 0.00218 0.00673 0.00030 -0.00807 -0.00288 -0.00106 -0.00019 -0.00899 -0.01567 0.00008 -0.00599 0.01436 -0.00354 0.00286 -0.00377 0.00360 0.00686 -0.00094 0.00301 -0.01377 0.05728 -0.06509 -0.01094 0.00706 -0.01528 -0.00072 -0.00048 -0.00065 -0.00309 -0.67645 0.14194 -0.43985 -0.00026 -0.00355 -0.00219 -0.00085 0.00041 -0.00431 0.00742 -0.00788 0.00297 0.00064 -0.00121 0.00633 0.00411 0.00056 -0.00183 0.00817 -0.01453 -0.00355 -0.00019 0.00125 -0.00001 0.00156 0.00012 0.00053 0.00006 0.00137 -0.00236 -0.00158 0.00322 -0.00408 0.00326 0.03822 -0.04547 0.00671 0.01986 0.00024 0.00100 0.01530 -0.00876 0.00343 -0.00802 -0.07190 0.08264 -0.00911 -0.04427 0.00087 0.00808 -0.01914 0.01183 -0.00560 0.04719 0.01146 -0.23904 0.02429 0.08038 -0.04932 -0.21028 -0.02492 -0.03028 0.05013 -0.04254 0.32368 0.04030 0.03506 0.01115 0.09240 0.39849 -0.02505 0.04553 -0.00499 -0.00518 -0.04510 0.11529 -0.00135 -0.04589 0.01271 0.06326 0.00354 -0.07268 0.13490 0.03229 -0.19562 0.25301 -0.06122 -0.08964 -0.01225 -0.05590 -0.17555 0.14818 0.07273 0.08949 0.01079 -0.10803 0.00506 0.09627 -0.04792 -0.19292 -0.03807 -0.11035 0.24705 -0.01612 0.19565 0.06663 -0.01235 0.06129 0.10168 0.58210 -0.00717 0.02498 0.06757 -0.00007 -0.01994 0.07440 0.00462 0.00434 0.01410 0.09289 -0.17404 -0.10162 0.29714 -0.00321 0.00176 -0.00354 -0.00408 0.00040 0.00523 -0.00087 0.01458 -0.01113 0.01156 0.00217 0.00160 0.00476 0.00236 -0.00484 -0.00830 -0.00041 0.01049 -0.00314 0.00351 0.00198 -0.00249 0.00084 0.00003 0.00173 0.01968 -0.00273 0.00294 -0.00173 -0.00017 0.00371 -0.01264 -0.01151 -0.00131 0.00589 -0.00885 0.00984 -0.00125 0.00155 -0.00154 -0.00004 0.00938 0.00430 0.00464 -0.00443 0.00971 -0.00733 -0.00567 0.00747 -0.00421 -0.00166 0.00892 -0.01083 0.00419 0.00513 0.00057 0.00005 -0.05677 0.03362 0.03226 0.00181 -0.02487 0.03002 -0.00819 -0.01272 -0.00097 0.00001 0.11749 -0.06610 -0.06158 -0.01990 0.04187 -0.01293 0.01671 0.00629 0.17979 -0.05975 0.07524 -0.06833 0.04158 0.03288 -0.01472 -0.05796 0.00716 0.02011 -0.33933 0.11286 0.03720 -0.03681 -0.00355 -0.01382 -0.01615 0.00477 -0.00549 -0.00325 -0.05251 0.01708 0.01177 0.01882 0.16129 0.03015 -0.03571 0.05173 -0.04234 -0.02600 -0.00645 0.00334 0.88629 -0.30279 -0.38728 -0.03309 0.01598 0.00412 0.01554 -0.00037 0.19996 -0.07014 0.19893 -0.31794 -0.00962 0.01872 -0.01339 -0.03675 0.00789 0.01293 -0.37683 0.12838 0.07058 -0.16729 -0.05211 -0.01105 -0.01548 0.00274 -0.01204 -0.01311 -0.06074 0.01181 0.19765 0.03265 0.29258 -0.00127 0.00620 0.00419 -0.00155 -0.00180 -0.00287 -0.00657 0.00705 -0.01059 0.01935 0.00149 -0.01368 -0.00398 -0.00160 0.00194 0.00358 0.01392 -0.00674 0.00874 0.03842 -0.00346 0.01950 0.01516 0.00317 -0.00557 -0.01175 -0.02348 -0.00470 0.00147 0.01445 0.00062 0.00261 0.00063 0.00132 -0.00039 0.01436 -0.00977 -0.00238 0.01407 0.00830 -0.00011 0.00376 -0.00024 0.00170 0.00031 -0.01174 0.00184 -0.00133 0.01900 0.00218 0.00580 -0.00439 0.00541 -0.00239 -0.00112 -0.00032 0.00074 -0.01037 -0.02546 -0.03322 -0.01004 0.00625 -0.00655 0.00540 0.00245 0.00107 -0.00107 0.02450 0.08223 0.08450 -0.01522 0.17610 0.05755 -0.00138 -0.02078 -0.20767 -0.02289 -0.01842 -0.05571 0.13233 0.04548 -0.24353 -0.19017 -0.04789 0.06727 0.39348 0.04966 0.00004 -0.03244 0.03973 0.01772 -0.09454 0.03106 -0.00055 -0.00701 0.06233 0.00615 -0.06507 0.04497 0.18561 -0.05462 0.01505 -0.03182 0.02500 -0.00710 0.00035 -0.00911 0.20907 0.02787 0.39466 -0.00642 0.13002 0.04316 -0.00258 -0.01621 -0.22581 -0.03552 -0.07625 -0.07575 0.24735 0.03128 -0.18279 -0.13956 -0.04295 0.05706 0.42934 0.06722 -0.04781 -0.02633 0.08833 0.00129 -0.07063 0.01919 0.00315 -0.00980 0.06706 0.00472 0.05571 -0.06192 0.25627 0.00070 -0.00584 0.00040 -0.00056 0.00007 0.00026 0.00113 -0.00213 0.01209 0.00131 0.00018 0.00702 0.00467 -0.00042 -0.00206 -0.00102 -0.00021 0.01013 -0.00300 -0.01650 0.00317 -0.01166 -0.00817 -0.00250 0.00254 0.00048 0.00667 0.00508 -0.00216 -0.00831 -0.00111 -0.00404 -0.00025 -0.00034 -0.00079 0.00235 -0.01783 0.00381 -0.00968 -0.00441 0.00090 -0.00015 -0.00126 0.00086 0.00058 -0.00174 0.01319 0.00235 -0.01061 -0.00267 -0.00478 -0.00537 0.00294 0.01109 0.00038 0.00043 -0.00129 -0.03056 0.07688 -0.02309 0.00879 0.01236 -0.00607 -0.02648 0.00089 -0.00101 0.00267 0.08163 -0.17908 0.04905 -0.01112 -0.00771 -0.02271 0.03267 0.02613 0.15137 0.11087 -0.08877 0.06468 -0.00992 -0.02892 -0.01240 0.03985 0.02383 -0.02924 -0.28152 -0.21176 -0.04643 0.00294 -0.00892 -0.03896 0.05148 -0.05919 0.00770 0.02532 -0.04105 -0.03503 0.00645 0.10515 0.05797 0.04996 0.02919 -0.01362 -0.06402 -0.00707 0.00079 0.02273 0.20599 -0.85028 0.33892 -0.01809 0.00077 -0.02435 0.00645 0.04082 0.16855 0.13187 -0.21512 0.27886 -0.06008 -0.00676 0.00490 0.02270 0.02110 -0.02678 -0.31510 -0.27648 -0.10591 0.10483 -0.05156 -0.05622 0.03714 -0.05675 0.04291 0.02851 -0.04675 -0.04634 -0.07152 0.20546 0.16373 -0.00043 0.00640 0.00109 -0.00091 -0.00070 -0.00147 0.00680 -0.00163 -0.00264 -0.01614 0.00275 -0.00402 -0.01329 -0.00138 0.00498 0.00574 -0.01292 -0.01657 0.00816 0.01171 -0.00193 0.01809 0.00551 0.00195 -0.00148 -0.00360 0.02195 -0.00843 0.00600 0.00867 -0.00064 0.01253 0.00643 0.00393 -0.00227 -0.01900 0.00819 -0.00549 0.01085 0.00653 0.00054 -0.00712 -0.00198 0.00149 0.00013 0.01229 -0.00165 -0.00400 0.01422 0.00631 0.00539 0.00889 0.00202 0.00061 -0.01709 0.00171 0.00172 0.01242 -0.00794 0.00658 -0.01210 -0.02722 0.00598 0.00359 0.01318 0.00007 -0.01410 -0.03132 0.02474 -0.02097 -0.07585 -0.10860 0.13738 0.05482 -0.11642 0.00389 -0.00911 -0.03386 0.00806 -0.01698 0.00174 0.01227 -0.03258 -0.10554 0.11830 -0.00006 0.05117 -0.00915 -0.02858 -0.00354 -0.19280 0.02616 -0.06449 -0.02186 0.11095 -0.00262 0.00253 0.03069 -0.06791 0.05781 0.02180 0.04928 -0.03124 -0.03467 0.09708 -0.00780 0.14810 0.01099 -0.06522 0.09577 -0.01427 0.02938 0.01291 -0.04657 0.03298 0.03941 0.03483 0.01501 -0.08195 -0.00333 0.02580 0.02350 -0.07355 0.06304 -0.03881 -0.01533 0.12898 0.01568 -0.10113 0.02012 -0.07144 -0.00492 -0.06090 -0.06002 -0.11619 0.00952 -0.05409 0.08301 -0.09636 0.04134 -0.00063 0.00816 -0.02011 0.00557 -0.01625 -0.00044 -0.00092 -0.00117 0.00087 -0.00135 0.01436 0.01180 -0.00893 0.00282 -0.01770 0.00257 0.01290 0.00164 -0.00175 0.00572 0.01302 0.00409 -0.00174 -0.02443 0.01351 -0.00163 -0.01067 -0.00002 -0.00110 0.00368 0.01322 -0.00507 -0.00664 -0.00634 -0.01298 -0.00264 -0.01996 0.00049 0.00021 0.00241 0.00262 -0.01011 0.01705 -0.00847 -0.01741 0.00122 0.01254 0.00025 0.00102 0.00409 0.01213 0.00597 -0.00488 -0.00198 0.00551 0.00498 0.00182 -0.08100 0.12416 0.03523 -0.06068 0.02647 -0.05263 0.05642 0.05271 -0.00208 -0.02722 -0.53998 0.99973 -0.01111 0.00242 -0.00148 0.00274 -0.00434 -0.00097 0.00620 0.00532 0.00252 -0.00656 -0.00378 0.00178 -0.00113 0.00296 -0.00122 -0.00222 -0.01131 -0.00784 0.00012 -0.00347 -0.00183 -0.00121 0.00097 -0.00129 0.00054 0.00064 -0.00165 -0.00168 0.00870 -0.00658 0.00117 0.01120 -0.00598 -0.01058 -0.00212 0.00307 -0.05703 0.02894 -0.02302 -0.02996 -0.06520 0.01246 -0.02294 -0.02244 -0.00583 0.00925 -0.15678 0.24815 -0.71694 -0.72179 -0.69818 -0.00031 0.00043 0.00063 -0.00011 -0.00038 -0.00280 -0.00044 0.00432 -0.00453 -0.00505 0.00005 0.00026 0.00017 -0.00015 -0.00017 -0.00161 -0.00019 0.00877 0.00082 0.00287 -0.00003 0.00033 -0.00016 0.00003 0.00014 -0.00015 0.00127 -0.00421 0.00032 0.00765 -0.00481 -0.01152 0.01225 -0.00224 -0.00355 -0.00003 -0.00009 -0.06412 0.00835 0.13706 -0.00884 -0.00692 0.00718 -0.00414 -0.00384 -0.00031 0.00059 -0.85495 -0.42186 1.33809 0.00013 -0.00043 0.00057 -0.00013 -0.00028 -0.00053 -0.00077 0.00801 -0.00152 0.00217 -0.00009 -0.00029 0.00026 -0.00013 -0.00010 0.00095 0.00144 0.00324 -0.00074 0.00209 -0.00022 -0.00051 0.00047 -0.00007 -0.00027 0.00014 0.00015 0.00591 0.00271 -0.00678 -0.00643 0.00971 0.00882 -0.00110 -0.00267 0.05692 -0.02847 -0.02210 -0.03451 -0.06367 -0.00920 0.02739 0.02028 -0.00026 -0.00894 0.15688 -0.24315 -0.71038 -0.80407 -0.68189 0.00002 -0.00067 -0.00021 -0.00036 -0.00001 0.00286 0.00016 0.00907 -0.00190 0.00037 -0.00001 -0.00057 -0.00007 -0.00009 -0.00003 0.00136 0.00047 -0.00029 -0.00417 -0.00746 0.00027 0.00018 -0.00040 0.00011 0.00019 0.00012 -0.00112 -0.00548 -0.00103 0.00624 -0.04157 0.04867 -0.08954 -0.09088 0.21456 -0.01471 -0.05216 0.00990 -0.02193 -0.00034 -0.05769 0.07474 -0.09053 -0.16327 0.40875 -0.00551 -0.22985 0.00049 0.04115 -0.06885 -0.00299 0.00020 0.00017 -0.00183 0.00330 0.00081 0.00387 -0.00052 -0.00225 0.00139 0.00130 -0.00149 0.00370 0.00102 -0.00370 0.00069 0.00348 -0.00049 -0.00018 -0.00054 -0.00183 -0.00133 0.00139 0.00178 -0.00326 -0.00050 -0.00168 0.00074 -0.00243 0.00227 -0.03434 -0.03465 0.01643 0.00297 -0.00726 -0.00488 -0.02375 -0.00420 0.00453 0.00493 0.07200 0.07960 -0.03484 -0.01014 0.01737 0.01547 0.05335 0.00990 -0.01045 -0.00934 0.26641 0.21063 -0.13334 -0.22443 0.07086 0.00295 -0.02960 -0.01068 0.03338 0.00255 -0.23869 0.05239 -0.20205 0.03190 -0.31627 0.00831 0.02607 -0.00900 0.03548 -0.02417 -0.06540 0.03363 -0.23663 -0.25252 -0.31828 -0.00473 -0.04147 -0.01524 0.02960 -0.01795 0.17262 0.14598 -0.08414 0.02855 0.02436 0.01545 0.18175 0.02371 -0.04263 -0.04981 0.18930 0.14211 -0.09672 -0.16985 0.04709 -0.01379 -0.06048 -0.00963 0.05552 0.00717 -0.15969 0.02755 -0.14633 0.03137 -0.24461 -0.00606 0.01243 -0.01651 0.06078 -0.03236 -0.05281 0.03744 -0.17611 -0.19409 -0.23317 0.00649 -0.02683 -0.01416 0.01729 -0.00997 0.00783 0.00389 -0.00107 -0.00363 -0.00046 0.00020 -0.00227 -0.00138 0.00353 -0.00263 0.00300 0.00107 0.00751 0.00762 0.01066 0.00063 0.00464 0.00116 0.00067 0.00039 -0.00253 0.00214 -0.00305 -0.00309 0.00046 0.00062 0.00185 0.00074 -0.00025 0.00062 -0.00677 -0.00821 0.00569 0.00832 -0.00090 -0.00011 0.00009 0.00089 -0.00073 -0.00048 0.01022 -0.00348 0.00886 -0.00223 0.00808 -0.00070 -0.00151 -0.00027 -0.00192 0.00176 -0.05783 -0.09213 0.04810 0.02181 -0.03435 -0.01042 -0.03464 -0.00680 0.00337 0.00480 -0.02325 -0.06906 0.03851 -0.00266 -0.00948 -0.03644 -0.14487 -0.06092 0.10967 0.01646 0.00365 0.00024 -0.00082 -0.00502 -0.00113 -0.00026 0.00001 0.00011 0.00021 -0.00068 -0.01100 -0.00130 -0.00570 0.00141 -0.01137 -0.00008 0.00070 0.00046 0.00153 -0.00133 -0.00003 0.00465 -0.01042 -0.00909 -0.01019 0.00017 -0.00225 -0.00073 0.00029 -0.00063 0.03824 -0.01410 0.01532 0.01299 0.00089 0.00033 -0.01129 -0.01694 0.04803 -0.01650 -0.07931 0.03280 -0.03085 -0.03117 0.00174 -0.00225 0.02660 0.03258 -0.09520 0.03111 -0.09055 0.10302 -0.14376 0.03017 0.03336 -0.00622 -0.01141 -0.00787 0.04837 -0.02100 0.20359 0.06313 -0.22440 0.48969 -0.05313 0.01336 -0.01983 0.02609 -0.06780 0.02785 0.37645 -0.00190 0.05673 -0.15968 -0.23571 0.01394 0.02884 -0.02605 0.03564 0.02518 -0.19300 0.06057 -0.09363 -0.05965 -0.05255 0.00704 0.07772 0.16632 -0.46543 0.16541 -0.06931 0.06170 -0.10793 0.03353 0.00948 0.00478 -0.04535 -0.01492 0.09826 -0.03694 0.13967 0.05040 -0.17491 0.37362 -0.04497 0.00851 -0.02642 0.04090 -0.09895 0.04462 0.26216 -0.00541 0.04326 -0.12521 -0.19058 0.01453 0.02526 -0.01562 0.00300 0.02063 0.00552 0.00230 -0.00050 -0.00880 -0.00258 0.00040 0.00070 -0.00195 0.00343 0.00147 -0.00927 0.00096 -0.00245 0.00578 0.00294 -0.00098 -0.00137 0.00062 -0.00191 -0.00334 0.01078 0.00180 -0.00510 0.00517 -0.00316 0.00086 0.00012 0.00122 -0.00401 -0.00077 -0.00259 -0.00572 0.00861 -0.00843 -0.00318 0.00125 -0.00217 0.00028 -0.00168 -0.00071 -0.00568 0.00015 0.00189 -0.00916 0.00013 -0.00024 0.00132 -0.00036 0.00235 -0.00058 0.07144 -0.05041 0.05483 0.03303 -0.03195 0.00840 -0.01933 -0.01459 0.04519 -0.02299 0.03019 -0.03861 0.03892 0.01238 -0.00237 0.01047 -0.12553 -0.13767 0.48228 -0.20535 0.00504 -0.00056 -0.00050 0.00413 -0.00195 0.00062 0.00010 0.00044 -0.00152 0.00162 0.00498 0.00357 -0.00918 0.01585 0.00060 0.00043 -0.00073 0.00042 -0.00126 0.00030 0.01167 0.00116 0.00024 -0.00735 -0.00561 0.00028 -0.00030 -0.00071 0.00241 0.00140 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 H 1S 2S 3PX 3PY 3PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 H 1S 2S 3PX 3PY 3PZ 16 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 H 1S|2S|3PX|3PY|3PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 H 1S|2S|3PX|3PY|3PZ|16 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ 1.99622 0.66196 0.62304 0.72046 0.76905 0.57916 0.17886 0.30534 0.36809 0.00908 0.00337 0.00640 0.00942 0.01286 1.99611 0.68553 0.71845 0.64361 0.71343 0.44188 0.23844 0.35666 0.17197 0.01043 0.01681 0.00936 0.00624 0.00511 0.52242 0.26147 0.00272 0.00262 0.00728 1.99669 0.70478 0.76017 0.59083 0.64911 0.56577 0.16696 0.28543 0.04145 0.01814 0.00827 0.00960 0.00734 0.00611 1.99700 0.78813 0.83757 0.86190 0.80492 0.72583 0.36476 0.50085 0.27258 0.01556 0.01845 0.01537 0.00856 0.00872 1.99727 0.83961 0.70550 0.74600 0.88379 0.82287 0.21811 0.39468 0.35214 0.01509 0.01966 0.01231 0.01189 0.01178 1.99689 0.78747 0.82063 0.84470 0.85885 0.75416 0.35296 0.49679 0.34176 0.00975 0.01933 0.01073 0.00922 0.00818 1.99540 0.49880 0.49415 0.48734 0.47554 0.12723 0.15118 0.12646 0.10839 0.02449 0.02557 0.03021 0.01415 0.02514 0.48345 0.14566 0.01179 0.00687 0.00648 0.52423 0.27366 0.00448 0.00372 0.00282 0.52252 0.27219 0.00172 0.00240 0.00700 0.52455 0.27534 0.00149 0.00577 0.00375 0.51943 0.72529 0.00162 0.00213 0.00151 1.99700 0.89050 0.94522 0.97399 1.01231 0.90798 0.61352 0.60194 0.65250 0.00148 0.00436 0.00143 0.00328 0.00496 0.50113 0.15816 0.01612 0.01193 0.01257 1.99700 0.88577 0.85359 1.07809 0.99742 0.92680 0.48241 0.75713 0.66434 0.00429 0.00167 0.00227 0.00384 0.00221 0.49959 0.15182 0.02003 0.01122 0.00934 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H C N N N B H H H H H O H O H -0.243318 -0.014037 0.203496 0.189327 -0.220203 -0.030710 -0.311421 0.415946 0.345748 0.191104 0.194163 0.189099 -0.249991 -0.610466 0.300101 -0.656833 0.307997 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.387165 -0.365511 -0.354447 -0.323377 -0.296634 0.028103 0.100169 0.169120 0.181181 0.196041 2.143033 1.620647 1.816633 2.245871 1.825733 2.109346 1.533202 1.091180 1.394194 1.263846 4.556603814085D+02 5.4209 5.0537 -1.8079 7.6285 -52.0189 -69.3847 -54.7038 -8.0061 7.7030 5.8057 6.6836 -10.6823 3.9987 -8.0061 7.7030 5.8057 187.3168 288.8369 -70.6693 93.6932 79.5532 -36.1082 72.1805 80.8080 -34.4555 -5.1228 -1192.1179 -1313.5412 -417.8697 -468.6633 193.2249 -629.1896 216.3998 191.6348 203.7453 -421.7869 -299.9361 -257.3730 36.8607 34.0896 -166.3165 0 -458.5727634 5.408E-9 4.548E-6 4.9690893,-7.9419951,2.9729059,-5.9523355,5.7270172,4.3164295 C01 [X(C3H8B1N3O2)] 2.1327379 1.9882623 -0.711299 -0.000000156 0.000001014 -0.000001462 0.000004881 -0.000010028 -0.000001751 0.000002262 -0.000002721 -0.000001085 -0.000003165 0.000003527 0.000008105 -0.000005033 0.000002014 -0.000006902 -0.000005023 0.000006763 0.000002031 0.000000923 0.000000402 -0.000004707 -0.000003056 0.000008248 0.000003186 -0.000004398 0.000006058 0.000002338 -0.000001169 0.000000490 -0.000005820 -0.000004007 0.000004125 -0.000002736 -0.000000422 0.000000404 -0.000000751 0.000003543 -0.000010545 0.000004527 0.000008415 -0.000007427 -0.000004297 0.000003267 -0.000005579 -0.000001117 0.000004690 0.000002745 0.000004030 -0.000001552 0.000000510 0.000006414 120.862 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,16/E:(8,9)/CRV:2.3,3.3,4.4,6.2/rA:17nCC3HC3NN2NB4HHHHHOHOH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s8;s16;/rC:1.5018,.2052,-.0363;-.4,-.9828,1.136;.0419,-.9128,2.1161;-1.5863,-1.5418,.7043;.2194,-.4804,.0346;-.4723,-.6736,-1.0635;-1.537,-1.3043,-.6262;-2.9161,-2.3291,1.2657;-2.2809,-1.6346,-1.239;2.2851,-.4578,.3315;1.6862,.4601,-1.0778;1.462,1.1102,.5703;-3.6167,-1.5178,1.8892;-2.4229,-3.4261,2.0812;-3.1701,-3.8455,2.5104;-3.5962,-2.7347,.0025;-4.5281,-2.5293,.0672; Gaussian 16 GINC-IRENE3525 ZOUBRITL QHBOH-H2 DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.862 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,16/E:(8,9)/CRV:2.3,3.3,4.4,6.2/rA:17nCC3HC3NN2NB4HHHHHOHOH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s8;s16;/rC:1.5018,.2052,-.0363;-.4,-.9828,1.136;.0419,-.9128,2.1161;-1.5863,-1.5418,.7043;.2194,-.4804,.0346;-.4723,-.6736,-1.0635;-1.537,-1.3043,-.6262;-2.9161,-2.3291,1.2657;-2.2809,-1.6346,-1.239;2.2851,-.4578,.3315;1.6862,.4601,-1.0778;1.462,1.1102,.5703;-3.6167,-1.5178,1.8892;-2.4229,-3.4261,2.0812;-3.1701,-3.8455,2.5104;-3.5962,-2.7347,.0025;-4.5281,-2.5293,.0672; QHBOH-H2 DZ Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 16 5 10 11 12 3 4 5 7 8 6 7 9 13 14 16 15 17 1.4559 1.0902 1.0879 1.0902 1.0775 1.3806 1.3598 1.3525 1.6442 1.3121 1.3124 1.0188 1.24 1.4531 1.4909 0.9585 0.9565 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 16 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 16 14 16 16 15 17 109.2753 107.8351 109.3703 110.1016 110.0736 110.1443 131.5442 121.7304 106.7235 101.8381 141.4483 116.7131 127.9285 119.5335 112.5375 102.6863 116.2143 120.5386 123.2137 108.382 106.1736 102.1154 113.7969 110.2607 115.1466 108.4847 109.1902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 13 16 4 13 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 16 16 16 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 16 13 14 16 7 7 4 9 15 15 15 17 17 17 59.8807 -119.86 179.55 -0.1907 -60.6751 119.5842 -179.5043 0.7652 -0.0096 -179.7401 -0.2681 179.4876 -179.8234 -0.0677 0.0871 178.0519 179.8991 -2.1361 71.9449 -50.677 -171.66 -107.7599 129.6183 8.6353 179.8926 0.1141 -0.1264 -178.0312 173.3571 54.2296 -74.4604 -133.8121 -18.785 111.6377 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00010 0.00099 0.00333 0.00529 0.00655 0.01106 0.01679 0.02368 0.04958 0.05632 0.05701 0.06120 0.06133 0.06837 0.07878 0.08424 0.10579 0.11069 0.11599 0.12058 0.13779 0.14267 0.15221 0.16784 0.18246 0.18964 0.20129 0.22074 0.25527 0.27637 0.31784 0.34616 0.35379 0.35412 0.36222 0.36725 0.38535 0.39284 0.41735 0.46399 0.50667 0.51538 0.56482 0.57307 0.60334 Angle between quadratic step and forces= 82.45 degrees. 1 2 3 0.00303850 0.00001053 0.00000000 0.00001023 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.75125 2.06019 2.05585 2.06012 2.03616 2.60898 2.56972 2.55578 3.10705 2.47942 2.48016 1.92518 2.34328 2.74605 2.81743 1.81124 1.80748 1.90721 1.88208 1.90887 1.92164 1.92115 1.92238 2.29588 2.12460 1.86268 1.77741 2.46874 2.03703 2.23277 2.08625 1.96415 1.79221 2.02832 2.10379 2.15049 1.89162 1.85308 1.78225 1.98613 1.92441 2.00969 1.89342 1.90573 1.04511 -2.09195 3.13374 -0.00333 -1.05898 2.08714 -3.13294 0.01335 -0.00017 -3.13706 -0.00468 3.13265 -3.13851 -0.00118 0.00152 3.10759 3.13983 -0.03728 1.25567 -0.88448 -2.99603 -1.88076 2.26227 0.15071 3.13972 0.00199 -0.00221 -3.10723 3.02565 0.94648 -1.29958 -2.33546 -0.32786 1.94845 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00005 0.00004 -0.00002 0.00000 -0.00000 -0.00019 -0.00001 0.00021 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00018 -0.00011 -0.00005 -0.00004 0.00002 0.00001 -0.00001 0.00001 -0.00787 -0.00876 -0.00802 -0.00891 -0.00789 -0.00878 0.00005 -0.00069 -0.00006 -0.00080 -0.00086 -0.00002 -0.00076 0.00007 0.00003 -0.00034 0.00054 0.00018 0.00069 0.00069 0.00076 -0.00012 -0.00011 -0.00005 0.00071 -0.00005 0.00001 0.00039 -0.00008 -0.00021 -0.00021 -0.00052 -0.00033 -0.00036 0.00001 -0.00003 0.00000 0.00003 -0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00005 0.00004 -0.00002 0.00000 -0.00000 -0.00019 -0.00001 0.00021 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00018 -0.00011 -0.00005 -0.00004 0.00002 0.00001 -0.00001 0.00001 -0.00787 -0.00876 -0.00802 -0.00891 -0.00789 -0.00878 0.00005 -0.00069 -0.00006 -0.00080 -0.00086 -0.00002 -0.00076 0.00007 0.00003 -0.00034 0.00054 0.00018 0.00069 0.00069 0.00076 -0.00012 -0.00011 -0.00005 0.00071 -0.00005 0.00001 0.00039 -0.00008 -0.00021 -0.00021 -0.00052 -0.00033 -0.00036 2.75125 2.06016 2.05586 2.06016 2.03616 2.60896 2.56973 2.55579 3.10703 2.47942 2.48015 1.92517 2.34324 2.74609 2.81741 1.81124 1.80748 1.90702 1.88207 1.90908 1.92161 1.92116 1.92239 2.29586 2.12462 1.86268 1.77741 2.46872 2.03705 2.23279 2.08624 1.96415 1.79222 2.02832 2.10380 2.15047 1.89181 1.85297 1.78220 1.98609 1.92443 2.00970 1.89341 1.90574 1.03725 -2.10071 3.12572 -0.01223 -1.06687 2.07836 -3.13290 0.01266 -0.00023 -3.13785 -0.00553 3.13263 -3.13927 -0.00111 0.00155 3.10725 3.14038 -0.03711 1.25636 -0.88378 -2.99527 -1.88088 2.26215 0.15066 3.14042 0.00194 -0.00219 -3.10684 3.02558 0.94628 -1.29979 -2.33598 -0.32819 1.94809 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.013318 0.003039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.355520e-08 0.000000 2.530344 0.000000 2.830939 1.077489 0.000000 3.624505 1.380610 2.245039 0.000000 1.455896 1.359836 2.133379 2.199022 0.000000 2.392559 2.222240 3.229791 2.262702 1.312054 0.000000 3.443942 2.121636 3.188552 1.352458 2.049473 1.312444 0.000000 5.256973 2.856545 3.388081 1.644179 3.842481 3.760047 2.555712 0.000000 4.374880 3.098799 4.144038 2.065724 3.034025 2.055522 1.018760 2.675690 0.000000 1.090205 2.851830 2.902390 4.037606 2.087125 3.097761 4.030207 5.606020 4.969884 0.000000 1.087911 3.366751 3.845703 4.229989 2.067221 2.438160 3.702152 5.869645 4.489019 1.785316 0.000000 1.090171 2.857949 2.915222 4.042702 2.088289 3.097199 4.031802 5.610714 4.981593 1.786862 1.785752 0.000000 5.733650 3.346664 3.715198 2.350921 4.385298 4.395197 3.270767 1.240012 3.403411 6.195243 6.390236 5.868450 0.000000 5.750912 3.309785 3.520378 2.479113 4.455012 4.611908 3.552018 1.453147 3.775324 5.834154 6.478097 6.160560 2.259071 0.000000 6.687427 4.214004 4.367387 3.328328 5.379879 5.487481 4.354749 1.978249 4.442658 6.781211 7.416060 7.055508 2.450221 0.958465 0.000000 5.885079 3.816983 4.585083 2.440317 4.431897 3.891428 2.584907 1.490919 2.116981 6.315294 6.267184 6.378966 2.245193 2.485105 2.775839 0.000000 6.621755 4.535942 5.262748 3.167823 5.170838 4.601235 3.305775 2.018706 2.748911 7.126100 6.990335 7.027112 2.274538 3.048387 3.089696 0.956477 0.000000 4.1169122 0.9681782 0.8140382 1 -458.572763401 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=258355295. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.31D-15 1.85D-09 XBig12= 3.34D+01 2.77D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.31D-15 1.85D-09 XBig12= 5.43D+00 4.11D-01. 51 vectors produced by pass 2 Test12= 8.31D-15 1.85D-09 XBig12= 8.25D-02 6.04D-02. 51 vectors produced by pass 3 Test12= 8.31D-15 1.85D-09 XBig12= 6.35D-04 4.20D-03. 51 vectors produced by pass 4 Test12= 8.31D-15 1.85D-09 XBig12= 4.90D-06 2.97D-04. 51 vectors produced by pass 5 Test12= 8.31D-15 1.85D-09 XBig12= 2.04D-08 1.59D-05. 41 vectors produced by pass 6 Test12= 8.31D-15 1.85D-09 XBig12= 9.48D-11 1.31D-06. 6 vectors produced by pass 7 Test12= 8.31D-15 1.85D-09 XBig12= 3.91D-13 6.98D-08. 3 vectors produced by pass 8 Test12= 8.31D-15 1.85D-09 XBig12= 1.62D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 356 with 54 vectors. Isotropic polarizability for W= 0.000000 74.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.387165 -0.365511 -0.354447 -0.323377 -0.296634 0.028103 0.100169 0.169120 0.181181 0.196041 2.143033 1.620647 1.816634 2.245870 1.825733 2.109346 1.533202 1.091180 1.394195 1.263846 4.556603822921D+02 PT6563.900S 2021-04-17T18:59:06.000 -10.36493 -10.35496 -10.32454 -6.81248 -1.26497 -1.07595 -1.04379 -1.01777 -0.94810 -0.88511 -0.77024 -0.74021 -0.66956 -0.62616 -0.60075 -0.58909 -0.54823 -0.54306 -0.52864 -0.51178 -0.48554 -0.46114 -0.43315 -0.41938 -0.38716 -0.36551 -0.35445 -0.32338 -0.29663 0.02810 0.10017 0.16912 0.18118 0.19604 0.21376 0.22094 0.23075 0.23685 0.24327 0.27549 0.30021 0.32148 0.34170 0.36524 0.40241 0.42990 0.46095 0.49920 0.55128 0.55872 0.57612 0.60133 0.62128 0.65325 0.67702 0.69133 0.70536 0.72230 0.73316 0.74964 0.76423 0.80005 0.82363 0.85058 0.86329 0.87628 0.88499 0.91975 0.92728 0.93848 0.94681 0.97920 0.99074 1.00637 1.03264 1.03788 1.09774 1.11349 1.14388 1.15441 1.19603 1.19764 1.25298 1.29165 1.30405 1.33012 1.36176 1.36581 1.39263 1.43186 1.44416 1.48526 1.50042 1.53724 1.60648 1.65055 1.68138 1.69239 1.71068 1.73660 1.79475 1.81541 1.82291 1.85721 1.88867 1.90873 1.92818 1.96512 1.97022 2.00440 2.04594 2.07700 2.08188 2.09050 2.10148 2.11905 2.15098 2.19419 2.22084 2.23982 2.27338 2.29751 2.34377 2.35204 2.38720 2.45659 2.47189 2.50754 2.52077 2.54665 2.58688 2.61810 2.62438 2.65814 2.67647 2.71168 2.72407 2.74675 2.74903 2.77752 2.79243 2.81671 2.84163 2.87146 2.87760 2.91869 2.93226 2.95087 2.97954 3.05052 3.09286 3.17063 3.25454 3.26855 3.30231 3.47446 3.49651 3.56834 3.63157 3.63901 3.71346 30 31 32 33 34 35 36 37 38 39 O|O|O|O|O|V|V|V|V|V -0.38716 -0.36551 -0.35445 -0.32338 -0.29663 0.02810 0.10017 0.16912 0.18118 0.19604 -0.00029 -0.00099 0.00193 -0.00222 -0.00076 -0.00014 0.00051 -0.06406 -0.10831 -0.00558 0.00197 0.00183 -0.00295 0.00528 0.00295 0.00045 -0.00041 0.10256 0.16700 -0.00472 0.00426 -0.01566 0.01546 -0.01430 -0.00792 0.00403 -0.02501 0.23810 -0.04083 0.01675 -0.01136 -0.00517 0.01988 -0.00808 -0.00630 -0.01021 0.04818 0.12535 -0.01441 -0.04055 0.00411 0.01451 -0.01261 0.00090 0.00394 -0.00159 0.00748 -0.00978 0.04398 0.30773 0.00749 0.00706 -0.01322 0.00845 0.00233 0.00047 -0.00569 1.06179 1.65201 0.15465 0.00160 -0.00287 0.02208 -0.00594 -0.00840 0.01609 -0.09117 0.76740 -0.07388 0.01328 -0.00374 -0.02514 0.00228 -0.00675 0.00371 -0.03297 0.17495 0.42701 -0.02739 -0.15044 0.00049 0.00515 -0.00946 -0.00044 0.00181 -0.00460 0.02517 -0.17804 0.18088 0.98339 -0.00058 -0.00024 0.00129 -0.00032 -0.00023 0.00080 -0.00147 -0.01419 0.00598 0.02505 0.00071 0.00009 -0.00137 -0.00016 0.00035 0.00138 0.00179 0.00109 -0.00327 -0.01903 -0.00046 0.00242 0.00093 0.00026 -0.00045 0.00445 -0.00643 0.00216 -0.00386 -0.01774 0.00135 -0.00098 -0.00209 0.00020 0.00063 -0.01994 0.00756 0.00896 -0.00171 0.00177 -0.00119 0.00140 0.00103 0.00049 -0.00042 0.01426 -0.00636 0.01263 -0.00217 0.00877 -0.00418 -0.01216 0.01427 -0.00637 -0.00428 0.00006 0.00086 -0.02820 0.00678 0.01098 0.01247 0.02544 -0.02979 0.01565 0.01297 -0.00086 0.00341 0.08619 0.02381 -0.00081 -0.00590 -0.17430 -0.03927 -0.04470 0.02312 -0.10514 0.16052 0.00995 0.00015 0.01103 -0.04722 0.24477 0.18391 0.02204 -0.06738 0.20306 -0.30160 -0.01422 -0.01046 -0.00595 -0.00837 0.02962 0.04186 0.00785 -0.01252 0.03243 -0.04935 0.14746 -0.04251 0.08996 -0.05014 0.03252 -0.07726 0.04926 -0.03608 0.00233 -0.06337 0.28505 -0.22264 -0.26709 0.03100 -0.11277 -0.02061 -0.02376 0.06159 -0.13171 0.27804 -0.21392 -0.00893 0.21925 -0.02173 0.17891 0.13889 0.03497 -0.03935 0.25752 -0.44380 -0.19228 -0.05832 0.06852 0.01716 0.02658 0.03574 -0.01619 -0.00348 0.03957 -0.06495 0.54838 0.05795 0.34319 -0.00010 -0.00036 -0.00266 0.00020 0.00167 0.00332 -0.00181 -0.00348 0.01033 -0.01767 0.00087 0.00832 -0.00688 0.00217 0.00253 -0.00870 0.00033 -0.01040 0.01418 -0.01214 0.00090 -0.00384 -0.00737 -0.00011 0.00318 0.01049 -0.00900 -0.00375 0.00359 -0.00359 -0.00299 0.00790 0.00448 0.00107 -0.00175 0.01651 0.02049 -0.00266 0.00218 0.00673 0.00030 -0.00807 -0.00288 -0.00106 -0.00019 -0.00899 -0.01567 0.00008 -0.00599 0.01436 -0.00354 0.00286 -0.00377 0.00360 0.00686 -0.00094 0.00301 -0.01377 0.05728 -0.06509 -0.01094 0.00706 -0.01528 -0.00072 -0.00048 -0.00065 -0.00309 -0.67645 0.14194 -0.43985 -0.00026 -0.00355 -0.00219 -0.00085 0.00041 -0.00431 0.00742 -0.00788 0.00297 0.00064 -0.00121 0.00633 0.00411 0.00056 -0.00183 0.00817 -0.01453 -0.00355 -0.00019 0.00125 -0.00001 0.00156 0.00012 0.00053 0.00006 0.00137 -0.00236 -0.00158 0.00322 -0.00408 0.00326 0.03822 -0.04547 0.00671 0.01986 0.00024 0.00100 0.01530 -0.00876 0.00343 -0.00802 -0.07190 0.08264 -0.00911 -0.04427 0.00087 0.00808 -0.01914 0.01183 -0.00560 0.04719 0.01146 -0.23904 0.02429 0.08038 -0.04932 -0.21028 -0.02492 -0.03028 0.05013 -0.04254 0.32368 0.04030 0.03506 0.01115 0.09240 0.39849 -0.02505 0.04553 -0.00499 -0.00518 -0.04510 0.11529 -0.00135 -0.04589 0.01271 0.06326 0.00354 -0.07268 0.13490 0.03229 -0.19562 0.25301 -0.06122 -0.08964 -0.01225 -0.05590 -0.17555 0.14818 0.07273 0.08949 0.01079 -0.10803 0.00506 0.09627 -0.04792 -0.19292 -0.03807 -0.11035 0.24705 -0.01612 0.19565 0.06663 -0.01235 0.06129 0.10168 0.58210 -0.00717 0.02498 0.06757 -0.00007 -0.01994 0.07440 0.00462 0.00434 0.01410 0.09289 -0.17404 -0.10162 0.29714 -0.00321 0.00176 -0.00354 -0.00408 0.00040 0.00523 -0.00087 0.01458 -0.01113 0.01156 0.00217 0.00160 0.00476 0.00236 -0.00484 -0.00830 -0.00041 0.01049 -0.00314 0.00351 0.00198 -0.00249 0.00084 0.00003 0.00173 0.01968 -0.00273 0.00294 -0.00173 -0.00017 0.00371 -0.01264 -0.01151 -0.00131 0.00589 -0.00885 0.00984 -0.00125 0.00155 -0.00154 -0.00004 0.00938 0.00430 0.00464 -0.00443 0.00971 -0.00733 -0.00567 0.00747 -0.00421 -0.00166 0.00892 -0.01083 0.00419 0.00513 0.00057 0.00005 -0.05677 0.03362 0.03226 0.00181 -0.02487 0.03002 -0.00819 -0.01272 -0.00097 0.00001 0.11749 -0.06610 -0.06158 -0.01990 0.04187 -0.01293 0.01671 0.00629 0.17979 -0.05975 0.07524 -0.06833 0.04158 0.03288 -0.01472 -0.05796 0.00716 0.02011 -0.33933 0.11286 0.03720 -0.03681 -0.00355 -0.01382 -0.01615 0.00477 -0.00549 -0.00325 -0.05251 0.01708 0.01177 0.01882 0.16129 0.03015 -0.03571 0.05173 -0.04234 -0.02600 -0.00645 0.00334 0.88629 -0.30279 -0.38728 -0.03309 0.01598 0.00412 0.01554 -0.00037 0.19996 -0.07014 0.19893 -0.31794 -0.00962 0.01872 -0.01339 -0.03675 0.00789 0.01293 -0.37683 0.12838 0.07058 -0.16729 -0.05211 -0.01105 -0.01548 0.00274 -0.01204 -0.01311 -0.06074 0.01181 0.19765 0.03265 0.29258 -0.00127 0.00620 0.00419 -0.00155 -0.00180 -0.00287 -0.00657 0.00705 -0.01059 0.01935 0.00149 -0.01368 -0.00398 -0.00160 0.00194 0.00358 0.01392 -0.00674 0.00874 0.03842 -0.00346 0.01950 0.01516 0.00317 -0.00557 -0.01175 -0.02348 -0.00470 0.00147 0.01445 0.00062 0.00261 0.00063 0.00132 -0.00039 0.01436 -0.00977 -0.00238 0.01407 0.00830 -0.00011 0.00376 -0.00024 0.00170 0.00031 -0.01174 0.00184 -0.00133 0.01900 0.00218 0.00580 -0.00439 0.00541 -0.00239 -0.00112 -0.00032 0.00074 -0.01037 -0.02546 -0.03322 -0.01004 0.00625 -0.00655 0.00540 0.00245 0.00107 -0.00107 0.02450 0.08223 0.08450 -0.01522 0.17610 0.05755 -0.00137 -0.02078 -0.20767 -0.02289 -0.01842 -0.05571 0.13233 0.04548 -0.24353 -0.19017 -0.04789 0.06727 0.39348 0.04966 0.00004 -0.03244 0.03973 0.01772 -0.09454 0.03106 -0.00055 -0.00701 0.06233 0.00615 -0.06507 0.04497 0.18561 -0.05462 0.01505 -0.03182 0.02500 -0.00710 0.00035 -0.00911 0.20907 0.02787 0.39466 -0.00642 0.13002 0.04316 -0.00258 -0.01621 -0.22581 -0.03552 -0.07625 -0.07575 0.24735 0.03128 -0.18279 -0.13956 -0.04295 0.05706 0.42934 0.06722 -0.04781 -0.02633 0.08833 0.00129 -0.07063 0.01919 0.00315 -0.00980 0.06706 0.00472 0.05571 -0.06192 0.25627 0.00070 -0.00584 0.00040 -0.00056 0.00007 0.00026 0.00113 -0.00213 0.01209 0.00131 0.00018 0.00702 0.00467 -0.00042 -0.00206 -0.00102 -0.00021 0.01013 -0.00300 -0.01650 0.00317 -0.01166 -0.00817 -0.00250 0.00254 0.00048 0.00667 0.00508 -0.00216 -0.00831 -0.00111 -0.00404 -0.00025 -0.00034 -0.00079 0.00235 -0.01783 0.00381 -0.00968 -0.00441 0.00090 -0.00015 -0.00126 0.00086 0.00058 -0.00174 0.01319 0.00235 -0.01061 -0.00267 -0.00478 -0.00537 0.00294 0.01109 0.00038 0.00043 -0.00129 -0.03056 0.07688 -0.02309 0.00879 0.01236 -0.00607 -0.02648 0.00089 -0.00101 0.00267 0.08163 -0.17908 0.04905 -0.01112 -0.00771 -0.02271 0.03267 0.02613 0.15137 0.11087 -0.08877 0.06468 -0.00992 -0.02892 -0.01240 0.03985 0.02383 -0.02924 -0.28152 -0.21176 -0.04643 0.00294 -0.00892 -0.03896 0.05148 -0.05919 0.00770 0.02532 -0.04105 -0.03503 0.00645 0.10515 0.05797 0.04996 0.02919 -0.01362 -0.06402 -0.00707 0.00079 0.02273 0.20599 -0.85028 0.33892 -0.01809 0.00077 -0.02435 0.00645 0.04082 0.16855 0.13187 -0.21512 0.27886 -0.06008 -0.00676 0.00490 0.02270 0.02111 -0.02678 -0.31510 -0.27648 -0.10591 0.10483 -0.05156 -0.05622 0.03714 -0.05675 0.04291 0.02851 -0.04675 -0.04634 -0.07152 0.20546 0.16373 -0.00043 0.00640 0.00109 -0.00091 -0.00070 -0.00147 0.00680 -0.00163 -0.00264 -0.01614 0.00275 -0.00402 -0.01329 -0.00138 0.00498 0.00574 -0.01292 -0.01657 0.00816 0.01171 -0.00193 0.01809 0.00551 0.00195 -0.00148 -0.00360 0.02195 -0.00843 0.00600 0.00867 -0.00064 0.01253 0.00643 0.00393 -0.00227 -0.01900 0.00819 -0.00549 0.01085 0.00653 0.00054 -0.00712 -0.00198 0.00149 0.00013 0.01229 -0.00165 -0.00400 0.01422 0.00631 0.00539 0.00889 0.00202 0.00061 -0.01709 0.00171 0.00172 0.01242 -0.00794 0.00658 -0.01210 -0.02722 0.00598 0.00359 0.01318 0.00007 -0.01410 -0.03132 0.02474 -0.02097 -0.07585 -0.10860 0.13738 0.05482 -0.11642 0.00389 -0.00911 -0.03386 0.00806 -0.01698 0.00174 0.01227 -0.03258 -0.10554 0.11830 -0.00006 0.05117 -0.00915 -0.02858 -0.00354 -0.19280 0.02616 -0.06449 -0.02186 0.11095 -0.00262 0.00253 0.03069 -0.06791 0.05781 0.02180 0.04928 -0.03124 -0.03467 0.09708 -0.00780 0.14810 0.01099 -0.06522 0.09577 -0.01427 0.02938 0.01291 -0.04657 0.03298 0.03941 0.03483 0.01501 -0.08195 -0.00333 0.02580 0.02350 -0.07355 0.06304 -0.03881 -0.01533 0.12898 0.01568 -0.10113 0.02012 -0.07144 -0.00492 -0.06090 -0.06002 -0.11619 0.00952 -0.05409 0.08301 -0.09636 0.04134 -0.00063 0.00816 -0.02011 0.00557 -0.01625 -0.00044 -0.00092 -0.00117 0.00087 -0.00135 0.01436 0.01180 -0.00893 0.00282 -0.01770 0.00257 0.01290 0.00164 -0.00175 0.00572 0.01302 0.00409 -0.00174 -0.02443 0.01351 -0.00163 -0.01067 -0.00002 -0.00110 0.00368 0.01322 -0.00507 -0.00664 -0.00634 -0.01298 -0.00264 -0.01996 0.00049 0.00021 0.00241 0.00262 -0.01011 0.01705 -0.00847 -0.01741 0.00122 0.01254 0.00025 0.00102 0.00409 0.01213 0.00597 -0.00488 -0.00198 0.00551 0.00498 0.00182 -0.08100 0.12416 0.03523 -0.06068 0.02647 -0.05263 0.05642 0.05271 -0.00208 -0.02722 -0.53998 0.99973 -0.01111 0.00242 -0.00148 0.00274 -0.00434 -0.00097 0.00620 0.00532 0.00252 -0.00656 -0.00378 0.00178 -0.00113 0.00296 -0.00122 -0.00222 -0.01131 -0.00784 0.00012 -0.00347 -0.00183 -0.00121 0.00097 -0.00129 0.00054 0.00064 -0.00165 -0.00168 0.00870 -0.00658 0.00117 0.01120 -0.00598 -0.01058 -0.00212 0.00307 -0.05703 0.02894 -0.02302 -0.02996 -0.06520 0.01246 -0.02294 -0.02244 -0.00583 0.00925 -0.15678 0.24815 -0.71694 -0.72179 -0.69818 -0.00031 0.00043 0.00063 -0.00011 -0.00038 -0.00280 -0.00044 0.00432 -0.00453 -0.00505 0.00005 0.00026 0.00017 -0.00015 -0.00017 -0.00161 -0.00019 0.00877 0.00082 0.00287 -0.00003 0.00033 -0.00016 0.00003 0.00014 -0.00015 0.00127 -0.00421 0.00032 0.00765 -0.00481 -0.01152 0.01225 -0.00224 -0.00355 -0.00003 -0.00009 -0.06412 0.00835 0.13706 -0.00884 -0.00692 0.00718 -0.00414 -0.00384 -0.00031 0.00059 -0.85495 -0.42186 1.33809 0.00013 -0.00043 0.00057 -0.00013 -0.00028 -0.00053 -0.00077 0.00801 -0.00152 0.00217 -0.00009 -0.00029 0.00026 -0.00013 -0.00010 0.00095 0.00144 0.00324 -0.00074 0.00209 -0.00022 -0.00051 0.00047 -0.00007 -0.00027 0.00014 0.00015 0.00591 0.00271 -0.00678 -0.00643 0.00971 0.00882 -0.00110 -0.00267 0.05692 -0.02847 -0.02210 -0.03451 -0.06367 -0.00920 0.02739 0.02028 -0.00026 -0.00894 0.15688 -0.24315 -0.71038 -0.80407 -0.68188 0.00002 -0.00067 -0.00021 -0.00036 -0.00001 0.00286 0.00016 0.00907 -0.00190 0.00037 -0.00001 -0.00057 -0.00007 -0.00009 -0.00003 0.00136 0.00047 -0.00029 -0.00417 -0.00746 0.00027 0.00018 -0.00040 0.00011 0.00019 0.00012 -0.00112 -0.00548 -0.00103 0.00624 -0.04157 0.04867 -0.08954 -0.09088 0.21456 -0.01471 -0.05216 0.00990 -0.02193 -0.00034 -0.05769 0.07474 -0.09053 -0.16327 0.40875 -0.00551 -0.22985 0.00049 0.04115 -0.06885 -0.00299 0.00020 0.00017 -0.00183 0.00330 0.00081 0.00387 -0.00052 -0.00225 0.00139 0.00130 -0.00149 0.00370 0.00102 -0.00370 0.00069 0.00348 -0.00049 -0.00018 -0.00054 -0.00183 -0.00133 0.00139 0.00178 -0.00326 -0.00050 -0.00168 0.00074 -0.00243 0.00227 -0.03434 -0.03465 0.01643 0.00297 -0.00726 -0.00488 -0.02375 -0.00420 0.00453 0.00493 0.07200 0.07960 -0.03484 -0.01014 0.01737 0.01547 0.05335 0.00990 -0.01045 -0.00934 0.26641 0.21063 -0.13334 -0.22443 0.07086 0.00295 -0.02960 -0.01068 0.03338 0.00255 -0.23869 0.05239 -0.20205 0.03190 -0.31627 0.00831 0.02607 -0.00900 0.03548 -0.02417 -0.06540 0.03363 -0.23663 -0.25252 -0.31828 -0.00473 -0.04147 -0.01524 0.02960 -0.01795 0.17262 0.14598 -0.08414 0.02855 0.02436 0.01545 0.18175 0.02371 -0.04263 -0.04981 0.18930 0.14211 -0.09672 -0.16985 0.04709 -0.01379 -0.06048 -0.00963 0.05552 0.00717 -0.15969 0.02755 -0.14633 0.03137 -0.24461 -0.00606 0.01243 -0.01651 0.06078 -0.03236 -0.05281 0.03744 -0.17611 -0.19409 -0.23317 0.00649 -0.02683 -0.01416 0.01729 -0.00997 0.00783 0.00389 -0.00107 -0.00363 -0.00046 0.00020 -0.00227 -0.00138 0.00353 -0.00263 0.00300 0.00107 0.00751 0.00762 0.01066 0.00063 0.00464 0.00116 0.00067 0.00039 -0.00253 0.00214 -0.00305 -0.00309 0.00046 0.00062 0.00185 0.00074 -0.00025 0.00062 -0.00677 -0.00821 0.00569 0.00832 -0.00090 -0.00011 0.00009 0.00089 -0.00073 -0.00048 0.01022 -0.00348 0.00886 -0.00223 0.00808 -0.00070 -0.00151 -0.00027 -0.00192 0.00176 -0.05783 -0.09213 0.04810 0.02181 -0.03435 -0.01042 -0.03464 -0.00680 0.00337 0.00480 -0.02325 -0.06906 0.03851 -0.00266 -0.00948 -0.03644 -0.14487 -0.06092 0.10967 0.01646 0.00365 0.00024 -0.00082 -0.00502 -0.00113 -0.00026 0.00001 0.00011 0.00021 -0.00068 -0.01100 -0.00130 -0.00570 0.00141 -0.01137 -0.00008 0.00070 0.00046 0.00153 -0.00133 -0.00003 0.00465 -0.01042 -0.00909 -0.01019 0.00017 -0.00225 -0.00073 0.00029 -0.00063 0.03824 -0.01410 0.01532 0.01299 0.00089 0.00033 -0.01129 -0.01694 0.04803 -0.01650 -0.07931 0.03280 -0.03085 -0.03117 0.00174 -0.00225 0.02660 0.03258 -0.09520 0.03111 -0.09055 0.10302 -0.14376 0.03017 0.03336 -0.00622 -0.01141 -0.00787 0.04837 -0.02100 0.20359 0.06313 -0.22440 0.48969 -0.05313 0.01336 -0.01983 0.02609 -0.06780 0.02785 0.37645 -0.00190 0.05673 -0.15968 -0.23571 0.01394 0.02884 -0.02605 0.03564 0.02518 -0.19300 0.06057 -0.09363 -0.05965 -0.05255 0.00704 0.07772 0.16632 -0.46543 0.16541 -0.06931 0.06170 -0.10793 0.03353 0.00948 0.00478 -0.04535 -0.01492 0.09826 -0.03694 0.13967 0.05040 -0.17491 0.37362 -0.04497 0.00851 -0.02642 0.04090 -0.09895 0.04462 0.26216 -0.00541 0.04326 -0.12521 -0.19058 0.01453 0.02526 -0.01562 0.00300 0.02063 0.00552 0.00230 -0.00050 -0.00880 -0.00258 0.00040 0.00070 -0.00195 0.00343 0.00147 -0.00927 0.00096 -0.00245 0.00578 0.00294 -0.00098 -0.00137 0.00062 -0.00191 -0.00334 0.01078 0.00180 -0.00510 0.00517 -0.00316 0.00086 0.00012 0.00122 -0.00401 -0.00077 -0.00259 -0.00572 0.00861 -0.00843 -0.00318 0.00125 -0.00217 0.00028 -0.00168 -0.00071 -0.00568 0.00015 0.00189 -0.00916 0.00013 -0.00024 0.00132 -0.00036 0.00235 -0.00058 0.07144 -0.05041 0.05483 0.03303 -0.03195 0.00840 -0.01933 -0.01459 0.04519 -0.02299 0.03019 -0.03861 0.03892 0.01238 -0.00237 0.01047 -0.12553 -0.13767 0.48228 -0.20535 0.00504 -0.00056 -0.00050 0.00413 -0.00195 0.00062 0.00010 0.00044 -0.00152 0.00162 0.00498 0.00357 -0.00918 0.01585 0.00060 0.00043 -0.00073 0.00042 -0.00126 0.00030 0.01167 0.00116 0.00024 -0.00735 -0.00561 0.00028 -0.00030 -0.00071 0.00241 0.00140 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 H 1S 2S 3PX 3PY 3PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 H 1S 2S 3PX 3PY 3PZ 16 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 H 1S|2S|3PX|3PY|3PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 H 1S|2S|3PX|3PY|3PZ|16 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ 1.99622 0.66196 0.62305 0.72046 0.76905 0.57916 0.17886 0.30534 0.36809 0.00908 0.00337 0.00640 0.00942 0.01286 1.99611 0.68553 0.71845 0.64361 0.71343 0.44188 0.23844 0.35666 0.17197 0.01043 0.01681 0.00936 0.00624 0.00511 0.52242 0.26147 0.00272 0.00262 0.00728 1.99669 0.70478 0.76017 0.59083 0.64911 0.56577 0.16696 0.28543 0.04145 0.01814 0.00827 0.00960 0.00734 0.00611 1.99700 0.78813 0.83757 0.86190 0.80492 0.72583 0.36476 0.50085 0.27258 0.01556 0.01845 0.01537 0.00856 0.00872 1.99727 0.83961 0.70550 0.74600 0.88379 0.82287 0.21811 0.39468 0.35214 0.01509 0.01966 0.01231 0.01189 0.01178 1.99689 0.78747 0.82063 0.84470 0.85885 0.75416 0.35296 0.49679 0.34176 0.00975 0.01933 0.01073 0.00922 0.00818 1.99540 0.49880 0.49415 0.48734 0.47554 0.12723 0.15118 0.12646 0.10839 0.02449 0.02557 0.03021 0.01415 0.02514 0.48345 0.14566 0.01179 0.00687 0.00648 0.52423 0.27366 0.00448 0.00372 0.00282 0.52252 0.27219 0.00172 0.00240 0.00700 0.52455 0.27534 0.00149 0.00577 0.00375 0.51943 0.72529 0.00162 0.00213 0.00151 1.99700 0.89050 0.94522 0.97399 1.01231 0.90798 0.61352 0.60194 0.65250 0.00148 0.00436 0.00143 0.00328 0.00496 0.50113 0.15816 0.01612 0.01193 0.01257 1.99700 0.88577 0.85359 1.07809 0.99742 0.92680 0.48241 0.75713 0.66434 0.00429 0.00167 0.00227 0.00384 0.00221 0.49959 0.15182 0.02003 0.01122 0.00934 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H C N N N B H H H H H O H O H -0.243318 -0.014037 0.203496 0.189327 -0.220203 -0.030710 -0.311421 0.415946 0.345748 0.191104 0.194163 0.189099 -0.249991 -0.610466 0.300101 -0.656834 0.307997 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 16 C C C N N N B O O 0.331047 0.189459 0.189327 -0.220203 -0.030710 0.034327 0.165955 -0.310366 -0.348836 0.00000 88.110 20.033 57.935 -3.495 -7.346 77.023 81.170 14.038 57.779 0.453 -5.846 85.658 -26.7775 -5.5461 -0.0001 0.0003 0.0004 24.3148 32.1509 69.0200 103.2251 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 22.2426 68.2184 103.2064 149.0432 206.7588 253.5956 316.3842 336.2890 365.2824 458.4358 505.1835 589.1830 687.0109 726.0897 746.2357 841.0808 882.4299 893.4316 976.2178 1012.4090 1038.9711 1058.5180 1084.2729 1087.7174 1155.7341 1162.6079 1206.2081 1226.6645 1237.1657 1344.2822 1408.9619 1457.6149 1467.5996 1485.5375 1495.7573 1528.9767 1615.0422 2310.5166 3104.7744 3199.3974 3226.5435 3334.7136 3588.0749 3959.5732 3992.0906 1.0472 3.6714 4.2547 4.1240 1.6348 3.5391 1.1420 3.3129 3.8746 3.5331 5.6047 3.3636 5.3448 4.3970 3.7671 1.4090 1.5972 1.5537 1.5940 1.2677 3.4114 2.3119 2.8211 1.7984 1.6229 1.3335 1.4670 1.5687 1.6576 6.2830 4.0883 1.9667 2.4932 2.1439 1.0378 1.4552 4.5815 1.0768 1.0327 1.1076 1.1067 1.1011 1.0841 1.0657 1.0666 0.0003 0.0101 0.0267 0.0540 0.0412 0.1341 0.0673 0.2207 0.3046 0.4375 0.8428 0.6879 1.4863 1.3658 1.2360 0.5873 0.7328 0.7307 0.8950 0.7655 2.1697 1.5262 1.9541 1.2536 1.2772 1.0620 1.2575 1.3907 1.4948 6.6896 4.7818 2.4619 3.1638 2.7875 1.3680 2.0043 7.0409 3.3871 5.8653 6.6800 6.7882 7.2140 8.2235 9.8441 10.0148 0.0047 3.7485 2.2069 2.5996 63.4083 6.3769 121.8112 10.1466 33.6547 32.7697 8.0939 11.0113 3.1247 5.0312 22.5722 57.8906 15.2768 114.4754 107.1289 365.3952 20.8232 194.8788 20.4908 63.5353 29.2307 0.0485 115.1631 79.1654 187.4824 5.6184 34.2150 24.6809 9.1298 19.9034 17.1002 4.9645 17.7000 405.1349 13.4054 2.6369 0.0511 4.9510 281.1033 14.1165 32.3905 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.01 -0.03 -0.00 -0.01 0.01 0.01 0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.02 0.01 0.00 -0.00 0.01 -0.01 0.02 0.01 -0.08 0.22 0.53 0.26 -0.50 -0.08 -0.20 0.31 -0.45 0.00 -0.02 0.03 0.02 -0.02 -0.02 0.02 -0.03 -0.03 -0.01 0.02 0.01 -0.01 0.02 0.01 0.03 -0.08 0.03 0.05 -0.17 -0.04 0.12 -0.36 -0.06 -0.01 -0.03 -0.06 0.01 -0.03 -0.00 -0.07 0.18 0.01 -0.08 0.17 -0.02 -0.00 -0.01 -0.05 -0.11 0.28 -0.05 -0.01 -0.09 0.10 0.10 -0.14 0.02 0.04 -0.04 -0.02 -0.06 0.05 -0.19 -0.04 0.12 0.15 -0.03 0.28 0.32 0.11 -0.15 -0.06 0.03 -0.53 -0.00 0.09 -0.24 0.04 -0.15 0.15 0.04 -0.19 0.18 0.05 -0.15 0.19 0.01 -0.04 0.00 0.03 0.01 -0.04 0.00 -0.07 0.09 -0.00 -0.04 -0.00 -0.00 -0.02 0.04 -0.04 -0.04 -0.40 0.03 0.14 -0.27 0.04 0.27 -0.24 0.05 -0.18 -0.19 0.06 0.24 0.05 -0.09 0.34 -0.15 -0.09 0.01 -0.09 -0.00 -0.01 -0.21 -0.00 0.04 -0.06 -0.21 0.06 0.11 0.07 0.14 0.16 0.03 0.03 0.07 0.17 -0.01 0.04 -0.01 -0.09 -0.02 0.06 -0.05 0.02 0.16 -0.02 -0.02 0.01 -0.11 -0.09 0.27 0.02 -0.09 -0.24 -0.07 -0.19 -0.26 0.18 -0.00 -0.30 -0.17 -0.10 -0.08 -0.15 -0.08 -0.00 -0.23 -0.17 -0.24 0.21 0.00 -0.15 0.20 0.00 -0.32 0.04 -0.01 -0.01 0.03 -0.00 -0.01 0.04 -0.03 -0.01 0.02 -0.00 -0.00 0.02 0.03 -0.00 0.00 0.05 0.00 0.01 0.03 0.00 -0.01 0.00 -0.02 0.03 0.01 -0.01 0.01 -0.03 0.01 0.05 -0.03 -0.01 0.06 0.00 -0.02 -0.01 0.08 -0.11 -0.02 0.04 0.02 -0.12 -0.36 -0.54 -0.07 -0.15 0.06 0.09 0.66 -0.21 0.11 -0.12 0.00 -0.05 0.14 -0.02 -0.10 0.20 -0.01 0.06 -0.08 -0.07 -0.07 0.23 0.00 -0.00 0.13 -0.02 0.08 -0.05 -0.07 0.05 -0.08 0.01 0.11 -0.04 -0.11 -0.11 -0.31 0.13 0.26 -0.30 -0.02 0.35 -0.03 -0.11 0.20 0.02 0.05 -0.11 -0.14 0.04 -0.15 0.26 0.37 -0.05 -0.01 0.06 -0.05 -0.05 0.17 -0.01 -0.00 -0.02 0.00 -0.01 0.02 0.01 -0.03 0.02 -0.00 -0.01 0.02 -0.01 -0.00 0.02 -0.01 0.00 0.02 -0.00 -0.00 0.02 -0.01 -0.02 -0.03 -0.00 -0.05 0.04 0.00 0.01 -0.04 -0.05 -0.02 -0.03 0.01 0.01 -0.04 -0.02 -0.04 -0.03 0.04 0.01 -0.03 0.16 0.43 0.58 -0.02 -0.03 -0.04 0.10 0.59 -0.26 -0.07 -0.10 0.16 -0.01 -0.03 -0.05 0.03 -0.00 -0.07 0.04 -0.10 -0.01 -0.13 0.04 -0.06 -0.14 0.01 -0.05 -0.05 -0.11 -0.01 0.11 0.05 0.02 -0.11 -0.17 0.09 -0.23 -0.22 0.28 0.18 -0.06 0.21 -0.06 -0.13 0.20 0.11 0.09 -0.03 0.08 0.07 0.06 0.03 -0.19 -0.27 0.14 0.13 -0.05 0.20 0.47 -0.22 -0.03 -0.03 -0.16 -0.03 -0.10 0.11 -0.11 -0.13 0.15 0.04 -0.16 -0.02 -0.07 0.09 0.16 -0.01 0.07 0.13 0.08 -0.13 0.01 -0.01 0.04 -0.10 0.08 -0.03 -0.04 -0.01 -0.05 -0.25 -0.26 -0.25 -0.26 0.22 0.09 -0.33 0.03 0.11 -0.13 0.11 0.16 -0.01 0.15 -0.18 -0.27 -0.08 0.05 -0.07 -0.15 -0.30 0.13 -0.05 -0.01 -0.10 -0.17 -0.03 0.03 -0.33 -0.12 0.10 -0.11 0.01 -0.13 0.00 -0.07 0.10 0.11 0.01 0.03 -0.00 0.10 -0.13 0.08 -0.06 0.06 0.10 0.13 -0.26 0.08 0.09 -0.21 -0.29 -0.08 -0.16 -0.00 0.05 -0.18 0.09 -0.08 0.11 -0.00 -0.09 0.16 -0.12 -0.17 -0.12 0.12 0.10 0.01 0.19 0.47 -0.15 0.10 0.05 0.02 0.05 0.07 -0.05 0.11 0.12 -0.08 0.00 -0.01 0.05 0.06 0.03 -0.07 0.01 -0.01 -0.04 0.00 0.02 0.04 -0.13 -0.26 -0.03 -0.03 0.06 0.05 0.07 0.03 0.06 0.20 0.11 0.05 0.04 0.02 0.07 -0.30 -0.40 -0.04 0.11 -0.02 0.30 0.17 -0.46 -0.01 -0.21 0.11 -0.24 -0.20 0.08 -0.01 -0.08 -0.05 0.01 -0.03 0.14 0.07 -0.07 0.26 0.08 0.10 -0.04 -0.00 0.00 -0.10 0.01 -0.01 -0.07 0.02 -0.08 0.11 0.06 0.29 -0.03 -0.19 -0.12 0.08 0.11 -0.02 0.02 0.00 -0.10 -0.01 0.02 -0.16 -0.06 0.02 0.45 0.20 -0.26 -0.00 0.01 0.04 -0.23 0.23 -0.14 -0.10 -0.02 -0.05 -0.06 0.02 0.44 -0.05 0.02 0.01 0.12 -0.19 -0.02 0.32 -0.57 -0.09 -0.03 0.10 0.01 -0.17 0.30 0.05 0.16 -0.30 -0.05 -0.07 0.15 0.02 0.07 -0.01 -0.04 0.06 -0.12 0.00 -0.23 -0.20 0.01 -0.00 -0.08 -0.01 0.23 0.05 -0.03 0.04 -0.03 -0.04 -0.01 -0.02 0.02 -0.11 0.07 -0.06 -0.02 -0.00 -0.01 -0.01 0.02 0.14 -0.17 -0.09 0.00 0.09 -0.02 0.02 0.40 -0.43 -0.09 -0.09 0.35 0.05 -0.02 -0.05 -0.00 -0.02 0.16 0.00 0.17 -0.16 -0.04 0.11 -0.02 -0.06 0.18 -0.20 -0.03 -0.15 -0.08 -0.01 -0.18 -0.10 0.00 -0.17 -0.09 0.00 -0.02 -0.15 -0.01 -0.00 -0.05 0.06 -0.21 0.16 -0.09 -0.05 -0.01 -0.04 -0.02 0.05 0.26 0.29 0.16 -0.00 -0.10 -0.06 -0.02 -0.14 -0.44 0.03 -0.15 0.09 -0.01 0.05 0.02 0.02 -0.14 -0.03 0.06 -0.11 -0.14 -0.00 0.15 0.01 -0.05 -0.10 -0.24 0.02 0.28 0.14 0.00 0.29 0.15 -0.01 0.28 0.15 0.01 0.15 0.03 -0.06 -0.00 -0.00 0.01 -0.19 0.20 -0.12 -0.01 -0.00 -0.02 0.03 0.08 0.22 0.00 0.00 0.00 0.08 -0.15 -0.02 -0.44 0.84 0.14 -0.03 0.06 0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.03 0.01 -0.00 -0.04 0.05 0.01 -0.02 -0.02 0.00 0.01 -0.02 -0.00 0.04 0.01 -0.01 -0.04 -0.07 0.03 0.00 -0.01 0.01 -0.08 0.08 -0.04 -0.01 -0.01 -0.01 0.01 0.03 0.08 0.00 0.00 -0.00 -0.02 0.01 -0.01 0.03 -0.04 -0.03 -0.02 -0.01 0.02 -0.01 0.02 -0.01 0.01 -0.02 -0.00 0.04 -0.04 0.01 -0.03 -0.12 -0.11 -0.28 0.68 0.02 -0.00 0.01 0.01 0.02 0.01 0.00 -0.02 -0.00 0.00 -0.28 -0.29 -0.13 -0.02 0.06 -0.03 -0.03 0.07 -0.03 0.07 0.03 0.08 0.13 0.20 0.41 0.00 0.00 0.00 -0.00 0.02 0.01 0.02 -0.09 0.00 0.01 0.02 -0.01 -0.01 0.02 0.01 0.01 -0.03 -0.00 0.02 -0.06 -0.02 0.04 0.11 0.10 -0.46 0.78 0.12 0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.14 0.15 0.13 0.02 -0.05 0.02 -0.03 0.01 -0.00 -0.04 -0.05 -0.08 -0.05 -0.04 -0.22 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.01 0.06 -0.01 -0.05 0.05 0.02 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.02 -0.02 0.03 -0.07 0.01 -0.16 -0.01 0.15 -0.01 -0.01 -0.00 0.01 0.04 0.02 0.00 -0.01 -0.01 0.01 0.36 0.58 -0.41 0.01 -0.07 0.04 0.25 -0.31 0.22 0.02 0.03 0.07 -0.02 -0.08 -0.28 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.01 -0.00 0.02 0.00 0.00 -0.00 0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.02 0.02 0.00 0.09 0.00 -0.05 -0.01 0.01 0.00 -0.01 -0.03 -0.02 -0.00 0.01 0.01 -0.01 0.03 0.22 -0.17 -0.06 0.02 -0.03 0.42 -0.47 0.30 0.01 -0.03 -0.07 0.10 0.20 0.61 -0.03 -0.01 -0.03 -0.14 -0.06 -0.17 -0.10 0.00 -0.20 -0.16 -0.05 0.12 0.01 0.02 -0.09 0.05 0.02 0.03 0.13 0.04 0.17 0.09 -0.13 0.09 0.30 0.15 -0.05 -0.09 -0.04 0.04 0.10 0.05 0.01 -0.07 -0.06 0.04 0.64 0.16 0.35 -0.03 0.10 -0.05 -0.03 0.07 -0.09 -0.01 -0.01 -0.04 -0.03 -0.05 -0.14 -0.02 -0.00 -0.04 -0.08 -0.02 -0.07 -0.07 -0.06 -0.08 -0.03 -0.08 0.06 0.01 0.01 -0.06 0.01 -0.00 0.06 0.06 0.04 0.07 -0.05 0.21 -0.03 0.29 0.05 -0.18 -0.12 -0.05 0.08 0.19 0.09 0.02 -0.09 -0.08 0.07 -0.44 0.06 -0.31 0.07 -0.12 0.05 -0.21 0.22 -0.09 0.01 -0.02 -0.04 0.08 0.17 0.48 0.03 0.03 -0.10 -0.09 -0.09 0.25 -0.36 -0.24 0.40 0.04 0.01 0.06 -0.06 -0.02 -0.06 0.01 0.04 -0.20 0.09 0.05 -0.00 0.01 -0.00 0.01 -0.10 -0.08 0.28 -0.15 -0.04 0.16 0.49 0.25 0.04 -0.09 -0.13 0.15 -0.00 -0.02 0.02 -0.01 0.01 -0.00 0.02 -0.03 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.02 0.01 -0.11 0.05 0.02 0.06 0.09 0.04 0.05 0.02 0.02 -0.02 -0.00 0.00 -0.04 -0.02 -0.04 0.17 -0.05 -0.01 -0.08 0.00 -0.03 0.01 0.19 0.16 -0.43 -0.28 -0.11 0.24 0.51 0.26 0.05 -0.21 -0.22 0.22 0.11 -0.04 0.15 -0.02 0.02 -0.01 0.06 -0.07 0.04 0.00 0.00 -0.00 -0.01 -0.01 -0.09 0.06 0.02 0.03 -0.00 -0.02 0.12 0.63 0.35 -0.18 -0.07 -0.05 0.09 -0.07 -0.04 -0.01 -0.01 0.01 -0.06 -0.01 0.01 -0.07 -0.04 0.00 0.00 0.20 0.14 -0.36 0.14 0.06 -0.08 -0.08 -0.04 -0.01 0.11 0.10 -0.07 0.21 0.13 0.12 0.02 -0.00 -0.00 -0.10 0.13 -0.08 0.02 -0.01 -0.02 0.04 0.07 0.15 -0.07 0.13 0.02 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.07 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.04 0.01 -0.47 -0.44 -0.12 0.15 -0.31 -0.05 0.64 0.12 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.04 0.02 0.01 -0.00 -0.31 -0.19 0.17 0.05 0.02 0.01 0.02 0.01 -0.02 -0.08 -0.04 -0.02 0.02 0.01 0.01 -0.07 0.07 -0.11 0.21 0.11 -0.22 0.07 0.02 -0.07 -0.14 -0.07 -0.00 0.05 0.06 -0.07 0.32 -0.20 0.66 -0.01 -0.01 0.03 0.09 -0.13 0.07 0.02 -0.02 -0.02 0.05 0.09 0.18 -0.00 0.01 -0.06 0.00 0.00 -0.01 0.25 0.15 -0.14 -0.05 -0.01 -0.09 -0.00 -0.01 0.05 0.09 0.05 0.01 -0.04 -0.03 0.04 -0.10 0.03 -0.06 -0.34 -0.24 0.47 -0.11 -0.03 0.11 0.17 0.09 0.00 -0.08 -0.10 0.10 0.31 0.01 0.40 0.02 -0.01 0.02 -0.06 0.05 -0.05 0.03 -0.02 -0.01 0.07 0.11 0.30 -0.03 -0.02 0.01 0.06 0.03 0.01 -0.33 -0.20 0.21 0.03 0.02 0.00 0.05 0.02 0.01 -0.01 -0.00 -0.02 -0.04 -0.02 -0.02 -0.14 -0.11 0.10 0.02 0.02 -0.10 -0.01 -0.00 -0.00 -0.05 -0.02 0.01 -0.01 -0.01 -0.01 0.27 0.48 -0.19 0.06 0.00 -0.02 -0.32 0.39 -0.25 0.02 0.00 -0.03 0.05 0.08 0.25 -0.05 -0.02 -0.00 0.03 0.02 -0.03 -0.40 -0.24 0.19 -0.06 -0.09 0.35 0.11 0.07 -0.05 0.30 0.17 -0.07 -0.31 -0.15 -0.09 0.07 0.08 -0.10 -0.19 -0.02 -0.35 -0.10 -0.08 0.01 -0.16 -0.08 -0.03 -0.12 -0.04 0.01 -0.00 -0.18 0.14 -0.01 -0.00 0.01 0.09 -0.10 0.08 -0.01 -0.00 0.01 -0.02 -0.03 -0.12 0.06 0.02 0.07 -0.17 -0.08 -0.03 -0.02 0.01 -0.13 0.20 0.08 0.14 -0.09 -0.02 -0.19 0.05 -0.01 0.22 0.04 0.05 -0.19 -0.07 -0.04 -0.01 -0.42 -0.27 0.47 0.08 -0.13 -0.26 -0.16 -0.08 0.00 -0.09 0.20 -0.21 0.14 0.09 0.06 0.01 0.00 0.00 -0.05 0.06 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.07 0.16 0.09 -0.01 0.04 0.02 -0.02 -0.13 -0.07 0.05 0.04 0.03 -0.04 -0.15 -0.08 -0.01 0.05 0.03 -0.01 -0.02 -0.02 0.08 -0.01 -0.01 0.01 0.15 0.10 -0.14 -0.31 -0.37 0.16 -0.50 -0.22 -0.21 -0.45 -0.08 0.18 -0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.03 -0.10 -0.03 0.01 -0.14 -0.02 0.01 -0.16 0.07 0.01 0.17 -0.01 -0.03 0.18 -0.07 -0.03 -0.05 0.05 0.05 -0.12 -0.01 -0.00 -0.02 -0.10 -0.06 0.08 -0.08 0.25 0.55 -0.16 -0.08 -0.14 0.22 -0.34 0.48 0.05 0.03 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 -0.02 -0.03 0.09 0.17 0.08 0.02 -0.09 -0.05 0.00 0.20 0.11 -0.04 -0.08 -0.04 -0.00 0.04 0.03 -0.06 0.01 0.01 -0.01 -0.13 -0.09 0.17 -0.35 -0.37 0.12 -0.51 -0.19 -0.13 -0.46 -0.09 0.11 0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.02 -0.04 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.27 -0.14 0.39 -0.30 0.62 0.10 0.25 0.24 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.01 0.03 0.03 -0.07 -0.04 -0.01 -0.05 -0.01 -0.01 0.07 -0.01 -0.02 0.13 -0.03 -0.01 -0.04 0.03 0.02 -0.05 0.00 0.00 -0.01 -0.03 -0.02 0.03 -0.14 -0.42 -0.44 0.38 0.17 0.11 -0.48 0.21 -0.33 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 -0.29 -0.15 -0.00 0.38 0.26 -0.37 0.30 0.17 -0.05 0.15 0.06 0.09 0.00 0.02 -0.10 -0.13 -0.09 0.12 -0.04 -0.02 0.01 0.24 0.18 -0.41 -0.12 -0.15 -0.05 0.06 0.03 0.01 -0.20 -0.01 -0.03 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.05 -0.05 -0.04 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.56 0.64 0.51 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.04 -0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.44 -0.38 0.21 0.08 0.11 -0.46 -0.03 0.51 0.34 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.08 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.50 0.43 -0.25 0.01 -0.01 -0.01 -0.03 0.58 0.40 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.24 -0.21 0.10 -0.15 -0.21 0.84 -0.02 0.29 0.18 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.01 -0.08 0.41 0.07 0.91 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.05 0.00 0.00 0.00 0.70 0.30 0.64 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.03 0.03 0.77 0.45 -0.46 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.06 0.01 0.00 0.97 -0.21 -0.06 6 6 1 6 7 7 7 5 1 1 1 1 1 8 1 8 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 1 6 7 7 7 5 1 1 1 1 1 8 1 8 1 12.00000 12.00000 1.00783 12.00000 14.00307 14.00307 14.00307 11.00931 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 129.07096 438.37253 1864.05898 2217.02275 0.78152 0.40908 -0.47104 0.56476 -0.14309 0.81275 -0.26508 0.90121 0.34286 asymmetric 1 0.19758 0.04647 0.03907 4.11691 0.96818 0.81404 352396.2 32.00 98.15 148.49 214.44 297.48 364.87 455.21 483.84 525.56 659.59 726.85 847.70 988.46 1044.68 1073.67 1210.13 1269.62 1285.45 1404.56 1456.63 1494.85 1522.97 1560.03 1564.98 1662.84 1672.73 1735.46 1764.90 1780.01 1934.12 2027.18 2097.18 2111.55 2137.36 2152.06 2199.86 2323.69 3324.32 4467.08 4603.22 4642.28 4797.91 5162.44 5696.94 5743.73 0.134221 0.143731 0.144675 0.098298 -458.438543 -458.429032 -458.428088 -458.474465 90.193 33.495 97.609 0.000 0.000 0.000 0.889 2.981 40.479 0.889 2.981 28.984 88.415 27.534 28.147 1 0.593 1.985 6.423 2 0.598 1.969 4.204 3 0.605 1.947 3.393 4 0.618 1.904 2.684 5 0.641 1.830 2.072 6 0.665 1.757 1.705 7 0.703 1.642 1.329 8 0.717 1.603 1.230 9 0.739 1.544 1.100 10 0.816 1.342 0.771 11 0.860 1.239 0.645 12 0.946 1.055 0.469 0.611090e-45 -45.213895 -104.108840 0.333621e+17 16.523253 38.046196 0.220053e-58 -58.657473 -135.063824 1 0.931208e+01 0.969047 2.231312 2 0.302399e+01 0.480581 1.106578 3 0.198726e+01 0.298256 0.686759 4 0.136084e+01 0.133809 0.308105 5 0.961856e+00 -0.016890 -0.038890 6 0.768298e+00 -0.114470 -0.263578 7 0.595437e+00 -0.225164 -0.518460 8 0.553448e+00 -0.256923 -0.591587 9 0.500004e+00 -0.301027 -0.693140 10 0.371497e+00 -0.430044 -0.990214 11 0.323833e+00 -0.489679 -1.127527 12 0.256250e+00 -0.591336 -1.361602 0.120136e+04 3.079674 7.091211 1 0.982549e+01 0.992354 2.284980 2 0.356505e+01 0.552066 1.271178 3 0.254920e+01 0.406404 0.935779 4 0.194979e+01 0.289988 0.667723 5 0.158405e+01 0.199769 0.459986 6 0.141667e+01 0.151268 0.348308 7 0.127752e+01 0.106369 0.244924 8 0.124586e+01 0.095469 0.219825 9 0.120711e+01 0.081747 0.188229 10 0.112290e+01 0.050343 0.115919 11 0.109571e+01 0.039695 0.091401 12 0.106184e+01 0.026059 0.060003 0.100000e+01 0.000000 0.000000 0.576364e+08 7.760697 17.869664 0.481817e+06 5.682882 13.085320 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4209 5.0537 -1.8079 7.6285 -52.0189 -69.3847 -54.7038 -8.0061 7.7030 5.8057 6.6836 -10.6823 3.9987 -8.0061 7.7030 5.8057 187.3168 288.8369 -70.6693 93.6932 79.5532 -36.1082 72.1805 80.8080 -34.4555 -5.1228 -1192.1179 -1313.5412 -417.8697 -468.6634 193.2249 -629.1896 216.3998 191.6348 203.7453 -421.7869 -299.9362 -257.3730 36.8607 34.0896 -166.3165 0 -458.5727634 2.053E-9 4.548E-6 0.1342206 0.1437312 -458.4290322 -458.428088 -458.4744654 4.9690887,-7.9419949,2.9729062,-5.9523356,5.7270171,4.3164292 C01 [X(C3H8B1N3O2)] 2.1327377 1.9882621 -0.7112992 0.5179752 0.1679734 -0.0061786 0.1703399 0.2890281 0.0118562 -0.012539 0.0085252 0.1190857 -0.072746 -0.0385593 0.352052 0.0152001 -0.0869041 0.1635835 -0.0668802 -0.0524435 0.0026932 0.1066489 -0.0361101 -0.0351259 -0.0310699 0.1723269 -0.0085458 -0.0250851 -0.0036538 0.1111844 0.0177591 -0.0000176 -0.2485351 0.0420302 -0.0071475 -0.1155727 0.0406317 0.0721635 -0.2011939 -0.3899427 -0.1652285 -0.0925696 -0.1644614 -0.110486 -0.1136887 -0.1563647 -0.1509235 0.3645917 0.0914696 0.0602319 0.2665085 0.0289706 -0.1056087 0.235749 0.323072 0.2522676 -0.6347034 -0.4671817 -0.157162 -0.2087419 -0.1549759 -0.1777646 -0.1495094 -0.1306829 -0.1204213 0.2063833 1.2340382 0.0310109 0.1317079 0.2090033 1.3084306 -0.1864513 0.0943528 -0.2075762 1.3007444 0.5068743 0.1169816 -0.0005344 0.1198659 0.3690181 -0.0144962 0.0460825 0.0240658 0.3503129 -0.0250594 -0.0217638 -0.0102401 0.0417558 0.0046554 0.0462725 -0.0439777 0.0367392 0.0927093 0.0669674 -0.0212005 -0.0453847 -0.034975 0.1026312 -0.0049359 0.0395854 0.0386139 0.0049678 0.0077816 0.0036803 0.0452106 -0.0519006 -0.0030277 -0.0519956 0.0044906 -0.0807963 0.0590682 -0.4638639 0.0833609 0.1393308 0.0579482 -0.4038056 -0.0784127 0.1472021 -0.0668586 -0.3452543 -0.5873073 0.221217 -0.2139929 0.0882873 -1.1613855 0.3385247 -0.0802787 0.2713142 -0.9235945 0.1352932 -0.0901964 0.1026473 -0.0704643 0.3054067 0.043945 0.0602437 0.042719 0.3146071 -0.8420116 -0.2069322 -0.2050829 -0.3066472 -0.7956577 -0.1398916 -0.3287039 -0.0683762 -1.1179181 0.1633052 0.0527144 0.028929 0.0410931 0.3002903 0.0235689 0.0888514 0.0046409 0.2963163 88.1100391|20.0334822|57.9345328|-3.4947851|-7.3458574|77.0225075 -0.000000138 0.000001018 -0.000001460 0.000004866 -0.000010047 -0.000001721 0.000002269 -0.000002720 -0.000001079 -0.000003196 0.000003513 0.000008085 -0.000005022 0.000002025 -0.000006919 -0.000005063 0.000006733 0.000002010 0.000000938 0.000000417 -0.000004702 -0.000003017 0.000008245 0.000003220 -0.000004380 0.000006069 0.000002345 -0.000001166 0.000000485 -0.000005820 -0.000004009 0.000004127 -0.000002743 -0.000000424 0.000000412 -0.000000743 0.000003542 -0.000010551 0.000004519 0.000008398 -0.000007403 -0.000004313 0.000003268 -0.000005578 -0.000001118 0.000004710 0.000002742 0.000004026 -0.000001575 0.000000514 0.000006413 120.862 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,16/E:(8,9)/CRV:2.3,3.3,4.4,6.2/rA:17nCC3HC3NN2NB4HHHHHOHOH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s8;s16;/rC:1.5018,.2052,-.0363;-.4,-.9828,1.136;.0419,-.9128,2.1161;-1.5863,-1.5418,.7043;.2194,-.4804,.0346;-.4723,-.6736,-1.0635;-1.537,-1.3043,-.6262;-2.9161,-2.3291,1.2657;-2.2809,-1.6346,-1.239;2.2851,-.4578,.3315;1.6862,.4601,-1.0778;1.462,1.1102,.5703;-3.6167,-1.5178,1.8892;-2.4229,-3.4261,2.0812;-3.1701,-3.8455,2.5104;-3.5962,-2.7347,.0025;-4.5281,-2.5293,.0672; Gaussian 16 GINC-IRENE3525 ZOUBRITL QHBOH-H2 ES64L-G16RevC.01 17-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.862 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,16/E:(8,9)/CRV:2.3,3.3,4.4,6.2/rA:17nCC3HC3NN2NB4HHHHHOHOH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s8;s16;/rC:1.5018,.2052,-.0363;-.4,-.9828,1.136;.0419,-.9128,2.1161;-1.5863,-1.5418,.7043;.2194,-.4804,.0346;-.4723,-.6736,-1.0635;-1.537,-1.3043,-.6262;-2.9161,-2.3291,1.2657;-2.2809,-1.6346,-1.239;2.2851,-.4578,.3315;1.6862,.4601,-1.0778;1.462,1.1102,.5703;-3.6167,-1.5178,1.8892;-2.4229,-3.4261,2.0812;-3.1701,-3.8455,2.5104;-3.5962,-2.7347,.0025;-4.5281,-2.5293,.0672; NProcShared=64 Mem=60GB OldChk=QHBOH-H2_DZ.chk Chk=QHBOH-H2.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 QHBOH-H2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "QHBOH-H2.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 7 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00103 0.00328 0.00413 0.00635 0.01106 0.01679 0.02172 0.04939 0.05601 0.05660 0.06122 0.06135 0.06821 0.07837 0.08467 0.10581 0.11048 0.11651 0.11995 0.13778 0.14306 0.15245 0.16771 0.18265 0.18968 0.20118 0.21293 0.25525 0.27562 0.31888 0.33886 0.35209 0.35392 0.36144 0.36593 0.38542 0.39284 0.41731 0.46899 0.50789 0.51510 0.56562 0.57676 0.60541 -1.35586311e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.75258 2.05778 2.05396 2.05801 2.03372 2.60398 2.56465 2.55437 3.08805 2.47011 2.47574 1.91848 2.33272 2.76733 2.81759 1.80537 1.80361 1.90461 1.88234 1.90755 1.92193 1.92416 1.92262 2.29216 2.12896 1.86202 1.78111 2.41982 2.08225 2.23024 2.09086 1.96209 1.79975 2.01980 2.14149 2.12138 1.91170 1.85866 1.77996 1.95956 1.92828 2.01359 1.92482 1.93663 1.01332 -2.12754 3.10097 -0.03989 -1.09206 2.05026 -3.13005 0.01037 0.00115 3.14158 -0.01031 3.13060 3.14048 -0.00180 -0.00023 3.10727 -3.14094 -0.03344 1.28454 -0.83838 -2.95563 -1.85836 2.30191 0.18466 -3.14063 0.00159 -0.00082 -3.10875 2.80724 0.71504 -1.51527 -2.61818 -0.58716 1.65870 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00008 -0.00007 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00004 -0.00004 -0.00003 0.00002 -0.00001 0.00004 0.00004 -0.00006 -0.00004 -0.00004 0.00022 0.00026 0.00022 0.00026 0.00022 0.00027 -0.00001 -0.00003 -0.00001 -0.00003 0.00005 0.00001 0.00005 0.00001 0.00001 0.00003 0.00002 0.00005 -0.00037 -0.00041 -0.00034 -0.00039 -0.00043 -0.00036 -0.00004 -0.00000 -0.00000 -0.00003 0.00058 0.00059 0.00056 0.00046 0.00044 0.00047 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00002 -0.00000 0.00006 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00007 0.00008 0.00006 -0.00003 0.00001 0.00001 -0.00004 -0.00001 0.00004 0.00006 -0.00000 0.00002 -0.00002 -0.00000 -0.00003 -0.00000 0.00002 -0.00003 0.00000 -0.00004 0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00006 0.00003 -0.00002 0.00004 0.00001 0.00002 -0.00002 -0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00006 0.00003 -0.00003 0.00002 -0.00004 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00009 -0.00010 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00003 0.00003 -0.00001 0.00001 0.00005 -0.00001 -0.00007 -0.00001 0.00001 0.00021 0.00028 0.00020 0.00026 0.00019 0.00026 0.00001 -0.00006 -0.00001 -0.00007 0.00006 -0.00001 0.00007 0.00001 0.00001 -0.00003 0.00006 0.00002 -0.00033 -0.00040 -0.00032 -0.00040 -0.00048 -0.00039 -0.00006 -0.00000 -0.00000 0.00003 0.00062 0.00056 0.00058 0.00042 0.00046 0.00047 2.75258 2.05778 2.05396 2.05801 2.03372 2.60397 2.56466 2.55437 3.08807 2.47011 2.47574 1.91849 2.33271 2.76732 2.81761 1.80537 1.80361 1.90461 1.88232 1.90756 1.92193 1.92417 1.92262 2.29217 2.12896 1.86201 1.78112 2.41991 2.08216 2.23024 2.09086 1.96209 1.79976 2.01980 2.14146 2.12141 1.91173 1.85865 1.77997 1.95962 1.92827 2.01352 1.92481 1.93664 1.01353 -2.12726 3.10117 -0.03962 -1.09187 2.05052 -3.13005 0.01032 0.00115 3.14151 -0.01025 3.13059 3.14055 -0.00180 -0.00022 3.10724 -3.14088 -0.03342 1.28421 -0.83878 -2.95595 -1.85876 2.30143 0.18426 -3.14069 0.00159 -0.00082 -3.10871 2.80785 0.71560 -1.51469 -2.61776 -0.58670 1.65917 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001109 0.000304 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.636984e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 16 5 10 11 12 3 4 5 7 8 6 7 9 13 14 16 15 17 1.4566 1.0889 1.0869 1.0891 1.0762 1.378 1.3572 1.3517 1.6341 1.3071 1.3101 1.0152 1.2344 1.4644 1.491 0.9554 0.9544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 16 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 16 14 16 16 15 17 109.1263 107.8499 109.2947 110.1186 110.2464 110.1579 131.3311 121.9806 106.6857 102.0503 138.6453 119.3043 127.7831 119.7974 112.4195 103.1183 115.726 122.6983 121.546 109.5325 106.4935 101.9844 112.2748 110.4823 115.3704 110.2838 110.9606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 13 16 4 13 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 16 16 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 16 13 14 16 7 7 4 9 15 15 15 17 17 58.0589 -121.8991 177.6726 -2.2854 -62.5706 117.4713 -179.3389 0.5944 0.066 179.9993 -0.5907 179.3699 179.9361 -0.1033 -0.013 178.0335 -179.9625 -1.916 73.5986 -48.0356 -169.3453 -106.4761 131.8897 10.58 -179.9448 0.0911 -0.0469 -178.118 160.8429 40.969 -86.8187 -150.0109 -33.642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 1 No pseudopotential on this center. 17 17 17 1.00e+00 60 F 0.000000 2.530344 0.000000 2.830939 1.077489 0.000000 3.624505 1.380610 2.245039 0.000000 1.455896 1.359836 2.133379 2.199022 0.000000 2.392559 2.222240 3.229791 2.262702 1.312054 0.000000 3.443942 2.121636 3.188552 1.352458 2.049473 1.312444 0.000000 5.256973 2.856545 3.388081 1.644179 3.842481 3.760047 2.555712 0.000000 4.374880 3.098799 4.144038 2.065724 3.034025 2.055522 1.018760 2.675690 0.000000 1.090205 2.851830 2.902390 4.037606 2.087125 3.097761 4.030207 5.606020 4.969884 0.000000 1.087911 3.366751 3.845703 4.229989 2.067221 2.438160 3.702152 5.869645 4.489019 1.785316 0.000000 1.090171 2.857949 2.915222 4.042702 2.088289 3.097199 4.031802 5.610714 4.981593 1.786862 1.785752 0.000000 5.733650 3.346664 3.715198 2.350921 4.385298 4.395197 3.270767 1.240012 3.403411 6.195243 6.390236 5.868450 0.000000 5.750912 3.309785 3.520378 2.479113 4.455012 4.611908 3.552018 1.453147 3.775324 5.834154 6.478097 6.160560 2.259071 0.000000 6.687427 4.214004 4.367387 3.328328 5.379879 5.487481 4.354749 1.978249 4.442658 6.781211 7.416060 7.055508 2.450221 0.958465 0.000000 5.885079 3.816983 4.585083 2.440317 4.431897 3.891428 2.584907 1.490919 2.116981 6.315294 6.267184 6.378966 2.245193 2.485105 2.775839 0.000000 6.621755 4.535942 5.262748 3.167823 5.170838 4.601235 3.305775 2.018706 2.748911 7.126100 6.990335 7.027112 2.274538 3.048387 3.089696 0.956477 0.000000 4.1169122 0.9681782 0.8140382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.862 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,16/E:(8,9)/CRV:2.3,3.3,4.4,6.2/rA:17nCC3HC3NN2NB4HHHHHOHOH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s8;s16;/rC:1.5119,.1857,-.0058;-.4165,-1.0146,1.1018;.0194,-.9996,2.0857;-1.61,-1.528,.6429;.2163,-.4792,.0271;-.4741,-.6117,-1.0749;-1.5536,-1.2378,-.6761;-2.9177,-2.3092,1.2347;-2.2814,-1.5103,-1.3292;2.2728,-.4969,.3694;1.724,.451,-1.0383;1.4722,1.082,.6115;-3.6128,-1.5196,1.8806;-2.4083,-3.4051,2.0618;-3.0864,-3.7101,2.6617;-3.6213,-2.7239,-.0126;-4.5646,-2.7678,.126; 0.000000 2.527030 0.000000 2.829644 1.076197 0.000000 3.619914 1.377964 2.239577 0.000000 1.456603 1.357156 2.132416 2.194210 0.000000 2.392187 2.214403 3.222288 2.254083 1.307125 0.000000 3.445622 2.122178 3.187180 1.351715 2.049949 1.310107 0.000000 5.232969 2.819516 3.326444 1.634128 3.824741 3.766556 2.580653 0.000000 4.360820 3.103827 4.149228 2.083375 3.023478 2.034393 1.015216 2.759870 0.000000 1.088931 2.834918 2.876897 4.026729 2.084914 3.105573 4.035242 5.565468 4.965239 0.000000 1.086911 3.362956 3.843081 4.225950 2.067280 2.441743 3.704811 5.859198 4.469312 1.783637 0.000000 1.089050 2.864072 2.935470 4.038946 2.087115 3.082223 4.024207 5.582030 4.957391 1.786780 1.784161 0.000000 5.720881 3.328358 3.674897 2.354367 4.379428 4.405752 3.294906 1.234422 3.474997 6.161988 6.394078 5.851113 0.000000 5.704027 3.256281 3.417635 2.484685 4.425914 4.624166 3.594917 1.464409 3.886555 5.764931 6.446355 6.106956 2.244706 0.000000 6.590628 4.102133 4.162229 3.319097 5.318544 5.512366 4.427442 2.006793 4.627566 6.655848 7.358273 6.924431 2.384437 0.955361 0.000000 5.900471 3.799352 4.542127 2.430086 4.446081 3.936405 2.631431 1.491004 2.236450 6.312431 6.301170 6.388924 2.243871 2.497730 2.900095 0.000000 6.757530 4.607966 5.289611 3.245615 5.301373 4.777412 3.471421 2.037683 2.985294 7.208823 7.159825 7.176327 2.354338 2.967024 3.082655 0.954428 0.000000 4.0542849 0.9730955 0.8128596 -10.35813 -10.35246 -10.32530 -6.82756 -1.27448 -1.08534 -1.06464 -1.03966 -0.95793 -0.89143 -0.77994 -0.74796 -0.67962 -0.63417 -0.61527 -0.59978 -0.55890 -0.54924 -0.53603 -0.53007 -0.50351 -0.47397 -0.45166 -0.42795 -0.41036 -0.38054 -0.37108 -0.34677 -0.31739 0.01280 0.03489 0.05512 0.05897 0.06628 0.07227 0.07885 0.08598 0.09054 0.09237 0.10337 0.11235 0.11990 0.12645 0.13905 0.14713 0.15265 0.15782 0.16670 0.17311 0.17466 0.18374 0.18692 0.19948 0.20814 0.21527 0.22237 0.22703 0.23025 0.23680 0.24497 0.25086 0.26716 0.27134 0.27286 0.28149 0.28793 0.29727 0.30689 0.30989 0.31129 0.32041 0.32607 0.33103 0.33681 0.34408 0.35424 0.36320 0.36761 0.38207 0.38683 0.39421 0.40584 0.40870 0.42965 0.44141 0.45127 0.46549 0.47544 0.49827 0.50501 0.51697 0.53483 0.56226 0.56878 0.58400 0.63136 0.63859 0.64811 0.65817 0.66780 0.68766 0.69221 0.69852 0.70268 0.72367 0.74165 0.75099 0.75494 0.77283 0.82173 0.84035 0.85732 0.86562 0.87113 0.88932 0.89308 0.92493 0.93135 0.95353 0.98674 1.00362 1.05076 1.05511 1.09688 1.11245 1.11926 1.13121 1.19321 1.20362 1.21725 1.22300 1.25192 1.26088 1.27289 1.29650 1.32648 1.34793 1.36767 1.39399 1.40145 1.41565 1.46726 1.47729 1.49062 1.50497 1.54067 1.57403 1.59542 1.61329 1.61961 1.63843 1.64320 1.66882 1.69820 1.71668 1.75571 1.76646 1.81112 1.83156 1.84084 1.84291 1.90928 1.92566 1.93788 1.95481 1.98529 2.02063 2.02328 2.06394 2.11996 2.14473 2.17853 2.18902 2.20214 2.21283 2.24609 2.26331 2.31905 2.34559 2.36160 2.38901 2.45943 2.49945 2.51541 2.57027 2.58055 2.60416 2.64218 2.64615 2.68953 2.71587 2.74116 2.74318 2.75306 2.77911 2.81578 2.84914 2.87656 2.91102 2.92521 2.94694 3.01511 3.03527 3.06671 3.09733 3.12616 3.16921 3.24151 3.27056 3.28405 3.32617 3.41059 3.41605 3.46679 3.53619 3.63338 3.66797 3.71006 3.74938 3.79704 3.83049 3.85533 3.91287 3.97809 3.99972 4.03412 4.08190 4.13255 4.21722 4.32542 4.85687 4.98617 5.09726 5.19088 5.22901 5.36323 5.46783 5.67897 5.71562 5.79369 14.81451 23.87180 24.03291 24.24588 35.51389 35.62996 35.71479 50.09210 50.13084 30 31 32 33 34 35 36 37 38 39 O|O|O|O|O|V|V|V|V|V -0.41036 -0.38054 -0.37108 -0.34677 -0.31739 0.01280 0.03489 0.05512 0.05897 0.06628 -0.00026 0.00077 -0.00061 -0.00124 -0.00045 0.00012 -0.02304 0.00855 -0.00316 0.00453 -0.00044 0.00124 -0.00099 -0.00203 -0.00074 0.00020 -0.03720 0.01411 -0.00476 0.00741 0.00393 0.00873 -0.00311 -0.00637 -0.00342 0.00274 0.01987 -0.00494 -0.00067 0.02455 -0.00871 0.00723 -0.00670 -0.00377 -0.00296 -0.00644 0.01157 0.01324 0.00023 -0.03317 0.00205 -0.00927 0.00271 0.00047 0.00191 -0.00114 0.00602 0.00377 -0.02977 0.00075 0.00152 -0.00369 0.00299 0.00597 0.00250 -0.00069 0.09743 -0.04505 -0.00067 -0.02049 0.00506 0.01370 -0.00530 -0.01090 -0.00574 0.01155 0.03744 -0.01380 0.00975 0.04475 -0.01309 0.01100 -0.01044 -0.00654 -0.00468 -0.02378 0.02313 0.02582 0.00592 -0.07380 0.00291 -0.01390 0.00408 0.00096 0.00314 -0.00370 0.00825 0.00426 -0.05737 -0.00130 0.00759 -0.00855 0.00920 0.01845 0.00432 -0.00235 0.67151 -0.15182 0.26691 -0.10737 0.00496 0.00972 -0.01326 -0.00986 -0.00879 -0.00111 -0.12748 0.06077 -0.11387 0.07538 -0.01137 0.01933 0.00328 -0.00702 0.00013 0.00149 -0.07360 0.04872 -0.05359 0.02939 0.00168 -0.01349 0.00677 -0.00012 0.00193 -0.00021 0.03297 0.02486 -0.05971 0.01517 0.03953 0.01379 -0.01955 0.00540 0.03711 -0.08875 7.60123 -2.64015 2.41020 -1.62621 -0.00969 -0.01021 -0.00405 0.00622 -0.01190 0.01790 -0.35756 0.13001 0.08615 0.70759 0.00049 0.00511 0.02343 0.00466 -0.00307 -0.00423 -0.16870 0.38778 0.05968 -1.01499 0.00503 -0.01239 0.00565 0.00752 0.01167 -0.02560 0.09062 0.19586 -1.05707 -0.14679 -0.00092 0.00080 -0.00135 -0.00050 -0.00041 0.00030 -0.00182 -0.00219 0.00249 -0.00184 0.00104 -0.00057 0.00146 -0.00016 0.00059 0.00289 0.00039 0.00135 0.00141 -0.00192 -0.00078 -0.00212 -0.00273 0.00054 -0.00080 0.00291 -0.00041 -0.00296 0.00130 0.00410 0.00241 -0.00001 0.00295 0.00025 0.00116 -0.02366 0.00310 0.00426 -0.00012 0.00179 -0.00191 -0.00086 -0.00213 0.00085 -0.00060 0.01635 0.00440 -0.00050 0.00017 0.00313 -0.00281 0.00981 -0.00426 -0.00389 -0.00279 0.00023 -0.00985 -0.00362 0.00650 -0.00503 -0.00445 0.01606 -0.00698 -0.00630 -0.00467 0.00038 -0.01652 -0.00608 0.01021 -0.00838 -0.00983 0.06214 0.04894 -0.02234 0.01244 -0.04472 0.00979 0.01961 -0.01357 -0.01100 -0.01200 -0.05801 -0.12156 0.01385 -0.03637 0.08629 0.00020 -0.03844 0.00547 0.02183 -0.00251 -0.00312 -0.02221 0.00424 -0.00684 0.01338 0.01219 0.00011 -0.02974 0.01664 0.01353 -0.04580 0.02058 0.01893 0.01524 -0.00148 0.06388 0.02239 -0.01657 0.03105 -0.01157 0.09709 0.08135 -0.03531 0.02088 -0.06985 0.00696 0.03222 -0.00098 -0.01242 -0.01608 -0.09858 -0.19805 0.02282 -0.05869 0.13447 -0.00264 -0.05743 0.01972 0.03306 -0.00212 -0.00525 -0.03623 0.00770 -0.01128 0.02100 0.01307 -0.00115 -0.04582 0.02227 -0.01303 -0.08540 0.03848 0.02060 -0.00892 -0.00185 -0.03627 0.08880 -0.28153 -0.06653 -0.00294 0.07563 0.07774 -0.01675 0.04787 -0.11862 0.11994 0.06643 -0.17969 0.00221 -0.01523 -0.08807 -0.17662 0.03340 -0.04480 0.24194 0.02662 -0.12182 -0.06237 0.12695 0.00929 -0.00007 -0.03590 -0.00792 -0.01560 0.03576 0.14706 -0.07409 -0.06197 0.11952 0.00548 -0.41436 0.28335 0.69880 -0.06243 -0.25810 -0.34685 9.00293 0.11455 -3.59843 -0.03347 0.07903 -0.03129 -0.13112 -0.02719 0.02499 0.99307 -1.00119 -2.02650 1.60636 -0.01511 0.01175 -0.02404 -0.04847 -0.02712 0.22479 0.19820 -0.70048 -0.42737 0.79427 -0.00177 0.06335 -0.04564 -0.07908 0.04156 -0.01976 1.67438 -0.76322 -3.19716 1.85560 0.00035 -0.00215 0.00380 -0.00039 0.00203 0.00404 0.00004 -0.00265 0.00033 -0.00207 0.00172 -0.01523 0.00242 0.00354 0.00400 -0.01034 -0.00295 -0.00451 -0.00015 -0.00386 -0.00026 0.00071 0.01139 0.00034 0.00495 0.01297 -0.00187 -0.00504 0.00091 0.00153 -0.00358 -0.00552 -0.00800 0.00078 -0.00117 0.01871 0.00094 0.00945 -0.00370 -0.01698 0.00039 0.00599 0.00702 -0.00120 -0.00020 -0.01011 -0.00003 -0.00378 0.00011 0.01194 -0.00199 -0.00206 0.00078 0.00116 0.00310 -0.00067 0.00465 -0.00215 -0.00441 -0.00359 -0.00573 0.00160 -0.00013 0.00552 0.00904 -0.00200 0.01837 0.00187 -0.01267 -0.00757 -0.00632 -0.01839 0.01022 0.00348 -0.00650 0.00188 -0.39723 -0.02883 0.45239 -0.27168 0.02050 -0.01010 0.00684 0.02439 -0.01481 0.01905 -2.10637 -0.61433 5.53481 -2.53592 0.00011 0.00348 0.00474 -0.00190 0.00083 -0.00647 -0.00422 0.00195 0.00393 -0.00694 -0.00062 -0.00525 -0.01008 0.00121 -0.00329 0.01237 -0.00171 -0.00648 0.00289 0.00644 0.00068 -0.00397 -0.00049 0.00045 0.00017 0.00226 -0.00693 -0.00520 0.00717 -0.00376 0.00278 -0.02934 0.01168 0.00380 0.01238 0.00022 0.00027 -0.00083 -0.00030 0.00052 0.00440 -0.04757 0.01895 0.00617 0.02032 0.00033 0.00035 -0.00115 -0.00036 0.00113 0.02356 -0.05724 0.09313 0.01081 0.04247 -0.01937 -0.00716 -0.02638 0.00924 0.04307 -0.01302 -0.11963 -0.08227 0.02065 0.00260 0.03716 0.00439 0.05455 -0.01219 -0.08376 -0.00125 0.04454 -0.03734 -0.00147 -0.02326 0.00510 -0.00144 0.01590 -0.00195 -0.00720 -0.01386 0.13148 -0.05163 -0.01747 -0.06009 -0.00065 0.00110 -0.00330 -0.00717 -0.01166 0.03342 -0.07730 0.14638 0.01459 0.06475 -0.03077 -0.00304 -0.04187 0.02225 0.06799 -0.02109 -0.18800 -0.13836 0.02989 0.00257 0.05732 0.01123 0.08534 -0.01746 -0.13661 -0.00381 0.06375 -0.05684 0.00017 -0.03636 0.00762 -0.00133 0.02893 -0.00109 -0.01094 0.03034 0.23728 -0.09814 -0.01821 -0.09664 -0.01072 0.14157 0.06656 0.07239 0.15396 0.03805 -0.05076 0.10818 0.01276 0.08487 -0.03830 0.00302 -0.11994 -0.03398 0.24832 -0.02401 -0.14242 -0.12518 0.02871 0.01404 0.09207 0.02665 0.14986 -0.04359 -0.16942 -0.01508 0.03626 -0.03597 0.00243 -0.01287 0.01548 0.00270 0.05938 -0.08702 -0.03688 0.02273 0.46306 -0.19092 -0.49589 -0.05590 0.27242 2.74153 -4.16638 -2.62859 4.74181 -0.01350 0.09230 -0.09056 -0.26741 0.09200 0.02879 -0.27411 -4.12616 -2.24589 2.28623 -0.02908 0.05934 -0.07565 -0.11890 0.03675 0.07177 0.05435 -1.58977 -1.39193 0.39942 -0.00076 0.03334 -0.03393 -0.08228 -0.01359 0.13540 -0.57146 -0.67447 0.55458 -0.28392 -0.00571 -0.00393 0.00291 -0.00380 0.00188 0.00639 0.00170 0.00263 -0.00193 0.00285 0.00383 0.00165 -0.00672 0.00181 -0.00682 -0.01035 0.00252 0.00126 0.00030 0.00597 0.00448 0.00374 0.00152 -0.00059 0.00203 0.02361 0.00074 -0.00063 0.00017 0.00038 0.00531 0.00611 0.01940 -0.00270 0.00823 -0.01004 0.00264 0.00728 0.00058 0.00077 0.00153 -0.00681 -0.00982 0.00629 -0.00642 0.01144 0.00193 -0.00145 0.00287 0.00049 -0.00067 -0.00791 0.00330 0.00236 0.00319 0.00024 0.00194 -0.00376 -0.00010 -0.00321 -0.00108 -0.01300 0.00545 0.00386 0.00523 0.00039 0.00314 -0.00651 -0.00012 -0.00552 -0.01226 -0.01843 -0.00290 0.00804 0.00256 0.07960 -0.00775 0.00094 -0.00680 0.00534 0.02184 -0.00838 0.02539 0.00365 0.01068 -0.15030 -0.00467 0.01872 -0.00475 0.00982 -0.00594 0.00698 0.00096 -0.00311 -0.00174 -0.02336 0.00425 0.00309 0.00285 0.00309 0.00319 0.04277 -0.01831 -0.01218 -0.01698 -0.00109 -0.00595 0.02843 -0.00087 0.02321 -0.01918 -0.03020 -0.00480 0.01260 0.00391 0.12203 -0.00975 -0.00092 -0.00772 0.00648 0.03403 -0.01192 0.04127 0.00519 0.01711 -0.23081 -0.00551 0.02840 -0.00717 0.01664 -0.00957 0.00837 0.00274 -0.00380 -0.00095 -0.03567 0.00407 0.00152 0.01149 0.00120 0.01589 0.05539 -0.02125 -0.02428 -0.02789 -0.00468 -0.05257 -0.02788 0.00169 0.01545 -0.02604 -0.01522 -0.01088 0.00527 -0.00024 0.17458 -0.09619 0.04949 -0.05420 0.04081 0.03006 -0.01265 0.03124 0.00400 0.01422 -0.32417 -0.05749 0.06855 -0.02686 0.01445 -0.00622 0.02048 -0.00236 -0.00858 -0.01094 -0.05281 0.04446 0.01373 -0.02220 0.03730 0.01186 0.05967 -0.05285 -0.06121 -0.06524 -0.04158 -0.10979 0.74847 -2.29975 2.03534 -0.02554 -0.02496 0.00712 -0.00223 0.01963 0.15947 -1.77351 -0.13876 -0.75061 -0.48594 -0.00491 -0.01246 0.02627 -0.00882 0.01594 -0.29246 -0.84635 0.03028 -0.74386 -0.01585 0.01943 0.03346 -0.01326 -0.01062 0.01060 -0.04928 -0.48885 -0.29543 2.15014 -0.56756 -0.00111 -0.00371 -0.00596 -0.00072 -0.00163 -0.00228 0.00339 0.00145 0.00044 0.00567 0.00082 0.00959 0.00932 -0.00210 0.00222 0.00254 0.00124 0.00415 -0.00524 -0.00435 -0.00188 -0.00989 -0.02097 0.00361 -0.00661 -0.00949 -0.00184 -0.00717 -0.00061 0.00933 0.00099 -0.00146 -0.00155 0.00135 -0.00055 0.01250 0.00183 -0.00425 -0.00012 0.00095 -0.00061 -0.00264 -0.00178 0.00176 0.00005 -0.01015 0.00275 -0.00158 0.00049 -0.00180 0.00322 0.00383 -0.00155 -0.00132 -0.00067 -0.00008 -0.00840 -0.00135 -0.00421 -0.00240 0.00520 0.00616 -0.00249 -0.00214 -0.00106 -0.00014 -0.01393 -0.00252 -0.00686 -0.00413 -0.00212 -0.06043 -0.05845 0.00249 -0.01128 -0.08984 0.00338 -0.00109 0.00312 0.02517 0.01357 0.05646 0.12615 -0.02569 0.03776 0.17079 0.00683 0.01640 -0.00147 -0.04016 0.00706 0.04760 0.00598 -0.00145 -0.00381 0.02678 -0.00484 -0.00319 -0.02234 -0.00906 -0.01445 -0.01424 0.00599 0.00694 0.00175 0.00054 0.04603 0.01351 0.01885 0.01652 -0.00368 -0.09311 -0.09114 0.00331 -0.01786 -0.13540 0.00329 0.00045 0.00328 0.03671 0.02172 0.08829 0.19608 -0.03994 0.05810 0.25743 0.00866 0.02403 -0.00175 -0.05529 0.00963 0.07304 0.00943 -0.00186 -0.00547 0.04034 -0.00572 -0.00798 -0.04128 -0.01325 -0.04679 -0.01868 0.00639 0.01705 0.00350 -0.00085 0.10517 0.01977 0.06768 0.05110 0.00371 -0.09229 -0.08898 0.00505 -0.02131 -0.19414 0.01922 -0.02540 -0.00750 0.04882 0.02132 0.08840 0.19526 -0.04126 0.06168 0.36805 0.02183 0.02639 -0.01698 -0.12127 0.00235 0.06689 0.01084 -0.00299 -0.00607 0.05820 -0.00607 0.03668 -0.00869 0.00769 -0.17434 0.07714 -0.12669 -0.35695 0.09888 -0.03424 -1.92389 -0.13941 1.47959 0.55790 0.05610 -0.00847 0.02818 0.09396 -0.01028 -0.13102 0.12189 0.12857 1.65047 -0.47513 0.02295 -0.00040 0.01582 0.04885 0.00073 0.29361 0.12317 0.04273 0.79236 -0.17971 -0.00280 0.02240 -0.01002 -0.02490 0.01061 0.04882 -0.34719 0.11773 0.59034 -0.00275 0.00052 0.00455 0.00233 -0.00058 0.00031 -0.00039 0.00023 -0.00215 -0.00270 -0.00300 0.00089 -0.00375 -0.00704 -0.00057 -0.00239 0.00027 0.00168 0.00119 0.00200 0.00125 0.00308 0.00600 0.01187 -0.00276 0.00279 -0.00159 0.00095 0.00315 0.00111 -0.00194 -0.00148 0.00372 0.00192 -0.00058 -0.00089 0.00161 0.00032 -0.00248 0.00285 0.00673 0.00200 -0.00001 0.00049 0.00031 0.00081 -0.00141 0.00104 0.00675 0.00077 -0.00210 -0.00286 0.00365 -0.00006 0.00607 -0.00034 -0.00009 -0.00150 -0.01080 -0.00359 -0.00737 -0.00473 0.00595 -0.00005 0.00994 -0.00058 -0.00016 -0.00249 -0.01788 -0.00591 -0.01219 -0.00227 -0.00067 0.00861 0.01486 0.01201 0.06538 -0.00840 0.00138 -0.01969 -0.03935 -0.01992 0.01585 -0.01207 0.00994 -0.01534 -0.12252 -0.00992 -0.03525 0.00457 0.04916 -0.01912 -0.03458 0.01293 0.00440 0.01324 -0.01817 0.00114 -0.01640 -0.01119 0.00028 0.01479 -0.01659 -0.00150 -0.03204 0.00149 0.00094 0.00805 0.05855 0.01876 0.03963 -0.00252 -0.00280 0.01291 0.02360 0.01853 0.09987 -0.00900 0.00596 -0.02858 -0.05634 -0.03254 0.02507 -0.01726 0.01487 -0.02227 -0.18748 -0.01362 -0.05072 0.00877 0.07327 -0.02619 -0.05289 0.01992 0.00588 0.01885 -0.02781 0.00155 -0.03139 -0.01911 -0.00403 0.02322 -0.03975 0.01662 -0.03494 0.00446 0.00004 0.04319 0.13469 0.05607 0.08305 0.01045 -0.01809 0.02133 0.00109 0.02309 0.14041 -0.04339 -0.02541 -0.07637 -0.14117 -0.01394 0.00918 -0.02239 0.00625 -0.02922 -0.26021 -0.03235 -0.10764 -0.00810 0.10970 -0.04086 -0.04698 0.02239 0.01938 0.02316 -0.03569 -0.00808 0.00406 -0.03736 0.00334 0.11688 -0.11029 0.09601 0.25786 -0.02273 0.05495 -0.05619 -0.07826 1.53385 -1.23072 0.05545 -0.04141 0.06104 0.15535 -0.01842 0.14112 -0.04618 -0.02342 -0.52879 -1.17400 0.05588 -0.01416 0.06966 0.09781 -0.01662 -0.19014 0.01609 -0.06867 -0.01983 -0.48391 -0.08026 -0.01644 -0.01613 -0.08318 0.03721 -0.05449 -0.55539 -0.75099 -1.70510 -0.27751 0.00051 -0.00620 -0.00313 -0.00090 -0.00028 -0.00118 0.00066 0.00341 0.00168 -0.00307 0.00290 -0.00223 0.01208 -0.00124 0.00614 0.00489 -0.00147 -0.00575 -0.00156 0.00145 -0.00106 -0.01188 -0.01259 0.00211 -0.00096 -0.00320 -0.00055 0.00442 -0.00305 -0.00985 -0.00059 -0.00716 -0.01129 0.00425 -0.00274 -0.01636 0.00110 0.00107 -0.00124 0.00022 -0.00078 0.00622 0.00479 0.00122 0.00032 0.01026 0.00223 -0.00031 -0.00082 -0.00174 0.00357 -0.00466 -0.00203 0.00054 -0.00901 0.00114 -0.00090 -0.00238 0.00172 0.00308 0.00517 -0.00716 -0.00314 0.00037 -0.01334 0.00184 -0.00130 -0.00351 0.00352 0.00564 -0.03868 0.07578 -0.03156 0.02177 -0.05996 0.00297 -0.00293 -0.01020 0.00523 0.00228 0.00021 -0.01000 0.00268 -0.04633 0.05846 -0.00003 0.00542 0.02617 -0.00479 -0.00705 -0.09034 -0.02930 0.01533 -0.01057 0.05368 -0.00169 0.00295 0.01837 0.00299 0.00235 -0.01274 0.02249 0.00528 0.00651 0.02624 -0.00801 0.00455 0.01780 -0.02043 -0.02889 -0.06082 0.10981 -0.04379 0.03482 -0.08026 0.00217 -0.00549 -0.02676 0.01818 0.02023 0.00369 -0.01404 0.00204 -0.06813 0.07832 0.00307 0.01385 0.06971 -0.01172 -0.00948 -0.13123 -0.04279 0.02280 -0.00412 0.07601 -0.00248 0.00832 0.04360 0.01642 0.00689 -0.04660 -0.01568 0.01009 -0.12968 0.13025 0.09039 0.05464 0.14999 0.14263 0.32742 -0.02942 0.02696 -0.04151 0.03273 -0.03769 0.02792 -0.00577 0.04474 -0.04926 -0.05780 0.03414 -0.02399 0.03821 -0.01852 0.06301 -0.03622 -0.05983 -0.25727 -0.04451 0.08815 -0.05490 0.00262 0.01993 0.00824 0.01382 0.00602 -0.02108 -0.01659 0.02990 -0.09630 -0.09013 -0.05400 -0.06062 -0.24994 0.00800 0.37933 0.16080 -0.08313 -3.02868 5.02568 -0.00203 -0.01228 0.00482 0.02322 0.00492 -0.06226 0.00171 -0.46573 -0.17186 -0.88811 -0.00411 -0.02845 0.00110 -0.02394 0.00311 0.04037 -0.10787 -0.60729 -0.31959 1.46553 -0.01953 -0.00549 0.02982 -0.00019 -0.04112 0.03148 0.29484 0.62303 -0.09083 0.13812 -0.00454 -0.02766 0.02511 0.00336 -0.02578 0.00056 0.00011 -0.00404 -0.00303 -0.00324 0.02534 -0.02553 0.00882 0.00253 -0.02758 0.00401 -0.00119 0.00509 0.00041 -0.01376 0.02172 -0.00564 -0.00384 -0.04225 0.01994 0.00064 -0.00186 -0.00649 -0.00012 0.00686 0.02075 0.00221 0.01384 -0.01686 -0.01825 -0.00373 -0.00144 -0.01279 0.00046 0.01108 -0.00212 0.02406 -0.01395 -0.01734 -0.02692 0.00209 -0.00128 -0.00012 -0.00151 -0.00719 0.00929 -0.00331 0.00021 -0.00277 0.00256 0.00260 -0.00034 -0.00588 -0.00457 -0.00798 0.00937 -0.02047 0.00925 0.00533 0.00893 0.00495 -0.00038 -0.01394 0.00848 -0.02832 -0.02742 -0.01166 0.00779 -0.01389 0.02740 0.01061 -0.20226 -0.30865 -0.76270 -0.41500 -0.01468 -0.00052 0.01068 0.00185 0.00578 0.00341 -0.58996 -1.14053 -1.35013 -1.48117 0.00504 0.00260 -0.00243 -0.00679 -0.00221 0.00958 -0.00042 0.00796 0.00061 -0.00256 0.00276 0.00279 -0.00169 -0.00158 -0.00345 -0.01603 -0.00160 -0.00306 0.00109 0.00857 0.00040 -0.00257 0.00127 -0.00043 -0.00060 -0.00180 0.00255 0.00642 0.00530 0.00654 0.00993 -0.00131 0.00647 -0.00117 0.00180 -0.02735 -0.00008 0.00141 -0.00276 0.00816 0.01575 0.00147 0.01434 -0.00287 0.00595 -0.06978 -0.00228 0.01040 -0.00305 -0.02071 0.01001 0.01015 0.02700 -0.00237 0.00546 -0.07102 -0.29486 0.15512 0.02484 0.18011 0.00354 0.01112 0.01791 -0.00445 0.00167 -0.27552 -1.81941 1.22557 0.13129 -2.37265 -0.00071 0.00033 -0.00106 -0.00025 -0.00057 -0.00331 -0.00443 0.00428 0.00292 -0.00268 0.00020 -0.00016 -0.00081 -0.00016 -0.00029 -0.00091 0.00778 -0.00276 -0.00032 0.00472 -0.00027 -0.00053 0.00009 0.00005 0.00019 -0.00046 -0.00309 0.00241 0.00053 -0.00559 -0.00354 0.00994 -0.00367 -0.00144 -0.00236 -0.00008 -0.00147 -0.00160 0.00984 -0.00394 -0.00576 0.01548 -0.00598 -0.00348 -0.00468 0.00023 0.00932 -0.00315 -0.02010 0.00204 -0.00626 0.00557 -0.00464 -0.00751 -0.00274 -0.00090 -0.33735 0.14555 0.10077 0.04442 -0.00073 -0.01104 0.00261 0.00000 0.00447 -0.01085 -1.72803 0.87916 -3.23907 0.69072 0.00040 0.00077 -0.00032 -0.00013 -0.00033 -0.00099 0.00080 0.00113 -0.00172 0.00460 -0.00032 0.00040 -0.00018 -0.00020 -0.00011 0.00180 -0.00048 0.00323 -0.00231 -0.00311 -0.00029 0.00133 -0.00046 -0.00010 -0.00040 0.00024 0.00797 -0.00232 0.00427 -0.00151 -0.00673 -0.00176 -0.00606 -0.00087 -0.00180 0.02734 0.00077 -0.00170 -0.00272 -0.00724 -0.01022 -0.00518 -0.01535 -0.00136 -0.00394 0.06956 -0.00426 -0.01906 -0.00062 0.01118 -0.00975 -0.00906 -0.02569 0.00270 -0.01162 0.08575 -0.28066 0.11379 0.04456 0.05431 -0.00981 0.00452 -0.02277 -0.01041 -0.00503 0.31362 -1.98992 -0.10973 0.57899 3.09809 0.00019 0.00098 0.00067 -0.00058 0.00007 0.00246 0.00352 0.00137 0.00120 0.00076 0.00007 0.00054 0.00011 -0.00012 -0.00018 0.00220 -0.00735 0.00167 0.00317 0.00548 0.00053 -0.00071 0.00032 0.00027 0.00018 0.00080 -0.00594 -0.00152 0.00243 0.00552 -0.02294 -0.05246 0.02292 -0.04971 0.13442 -0.00765 0.00455 0.00957 -0.00159 0.01552 -0.03869 -0.08067 0.03177 -0.07226 0.21614 -0.01366 0.00686 0.01320 0.02163 0.01680 -0.03758 -0.07147 -0.00331 -0.07981 0.22224 -0.01870 0.02991 0.03910 -0.24755 0.07311 0.03898 0.02167 0.00861 0.09006 0.06908 -0.24422 -0.28531 -0.96431 0.99219 -2.67858 -0.00311 -0.00102 0.00097 -0.00168 0.00312 0.00065 0.00062 0.00455 0.00003 -0.00287 0.00189 0.00411 -0.00188 0.00130 -0.00607 0.00168 -0.00055 -0.00024 0.00031 -0.00025 0.00028 0.00221 -0.00152 0.00186 -0.00343 0.00009 -0.00043 -0.00132 0.00205 0.00276 -0.01884 0.01918 0.00076 0.00086 -0.00382 -0.00376 -0.00235 -0.00925 0.00423 0.00187 -0.03078 0.03145 0.00128 0.00139 -0.00623 -0.00625 -0.00390 -0.01530 0.00707 0.00302 0.12830 -0.10728 0.00640 -0.09943 0.03891 0.00210 0.00237 -0.01275 -0.00219 0.00625 -0.11046 -0.07402 0.07756 0.00402 -0.13899 0.00172 -0.00269 -0.01408 -0.00236 -0.01077 -0.03152 -0.06879 0.08816 -0.12692 -0.13369 -0.00119 0.00013 -0.00747 -0.01178 0.00382 0.09152 -0.09611 -0.00471 -0.00176 0.01792 0.02054 0.01260 0.04932 -0.02420 -0.00789 0.18559 -0.15524 0.00905 -0.14463 0.05706 0.00239 0.00320 -0.02109 -0.00301 0.01040 -0.16276 -0.10787 0.11345 0.00341 -0.20456 0.00324 -0.00410 -0.02253 -0.00297 -0.01956 -0.04706 -0.10196 0.13018 -0.18494 -0.19511 -0.00292 0.00047 -0.00816 -0.01891 0.00464 0.15939 -0.13327 0.00012 -0.03474 0.03549 0.03363 0.02342 0.09013 -0.03219 -0.03396 0.15186 -0.13039 0.00910 -0.12681 0.04567 -0.00098 0.00236 -0.02343 0.00165 0.01319 -0.13456 -0.09369 0.10378 -0.01093 -0.19868 -0.00132 -0.00415 -0.01707 -0.01461 0.00528 -0.05140 -0.10090 0.11916 -0.17037 -0.18698 0.00539 0.00045 -0.01961 -0.00809 0.00372 0.06655 -0.08485 0.02494 -0.01760 0.03305 -0.09032 -0.08511 -0.45063 -0.39987 0.28692 0.02874 -0.02871 -0.00607 -0.01924 0.00953 0.01024 0.00702 -0.00792 0.07190 -0.09008 -0.03295 -0.03223 0.02622 0.01522 -0.07232 -0.04030 -0.03394 -0.19076 0.00179 -0.10861 0.00259 -0.02237 0.03065 -0.05331 -0.06453 0.02111 0.03810 0.19855 -0.04127 -0.01337 0.00602 -0.00161 -0.00103 -0.00158 -0.00068 0.00033 -0.00017 -0.00174 0.00001 0.00030 0.00258 0.00082 -0.00421 0.00558 0.00611 0.00048 0.00002 0.00096 0.00009 -0.00108 0.00004 -0.00316 0.00125 -0.00219 0.00140 0.00007 0.00003 0.00058 0.00024 -0.00068 -0.00280 0.00566 -0.00032 0.00507 -0.00084 -0.00068 -0.00028 -0.00033 0.00036 -0.00018 0.00649 0.00617 -0.00423 -0.00052 0.00423 -0.00046 -0.00003 -0.00059 0.00048 0.00079 -0.03690 0.05994 -0.00085 0.01066 -0.02134 -0.00484 -0.00194 -0.00489 0.00195 0.00568 -0.05637 0.09686 -0.00205 0.01811 -0.03739 -0.01883 -0.01194 -0.05316 0.01941 0.02794 -0.02854 0.04780 -0.01648 0.02596 -0.02034 -0.00273 -0.00037 -0.00144 0.07924 -0.16211 0.01318 -0.00505 -0.00448 0.02355 0.01580 -0.10141 -0.27037 -1.13474 0.53159 -0.12852 0.00511 0.00045 0.00027 -0.00623 -0.00240 0.00036 0.00072 0.00572 -0.00252 0.00164 -0.01796 -0.00141 0.00951 0.00280 -0.01750 -0.00010 -0.00010 0.00121 -0.00189 -0.00007 0.00181 -0.01572 0.01071 -0.01507 -0.01261 -0.00012 -0.00033 -0.00533 0.00075 0.00103 0.02001 0.01105 -0.00264 0.00682 -0.00013 -0.00019 -0.00128 -0.01281 -0.00404 -0.00361 0.03265 0.01809 -0.00428 0.01121 -0.00020 -0.00032 -0.00204 -0.02099 -0.00664 -0.00590 -0.04217 -0.07411 0.03565 0.01461 0.01824 -0.00348 -0.00209 -0.02245 -0.00442 0.00063 0.09043 -0.06583 0.08976 0.22346 -0.02884 0.00768 -0.00241 -0.00141 0.00845 -0.00004 0.17564 0.01251 -0.01109 -0.07793 -0.10640 0.00666 -0.00333 -0.00867 -0.00939 -0.01442 -0.09640 -0.05468 0.01216 -0.03629 -0.00153 0.00165 0.00475 0.06300 0.02011 0.01696 -0.06034 -0.10616 0.05032 0.02121 0.02668 -0.00512 -0.00477 -0.04057 -0.00971 -0.00178 0.13283 -0.09652 0.13138 0.32634 -0.04180 0.01080 -0.00445 -0.00314 0.01084 -0.00270 0.25543 0.01858 -0.01686 -0.11269 -0.15461 0.00967 -0.00501 -0.01378 -0.01545 -0.02435 -0.16965 -0.07582 0.01959 -0.04024 0.01309 -0.00425 0.02507 0.17471 0.04980 0.05240 -0.05603 -0.08785 0.04714 0.03510 0.02258 -0.00028 0.00652 -0.00442 0.01436 0.01944 0.10792 -0.09292 0.12492 0.32711 -0.03250 0.01378 0.00300 0.01786 0.02788 0.01587 0.21826 0.02559 -0.01809 -0.10274 -0.14631 0.00883 -0.00165 0.00928 -0.00236 0.00009 -0.01365 -0.02038 0.00444 0.16986 0.00744 -0.07094 -0.11162 -0.45627 -0.19436 -0.31878 0.02476 -0.02329 0.04706 0.00445 0.00737 0.03871 -0.06581 -0.38307 -0.14733 -0.11286 0.02855 -0.02967 0.03214 0.13397 -0.02130 -0.01388 -0.00987 -0.06954 -0.05543 -0.15754 0.06420 0.01524 -0.01848 -0.00027 -0.04299 -0.01603 -0.05365 -0.20234 -0.15368 -0.20517 0.00393 -0.00247 0.00013 -0.00530 -0.00116 -0.00007 -0.00004 0.00017 -0.00081 -0.00065 -0.00417 -0.00065 0.00030 0.00395 0.00120 -0.00061 0.00001 -0.00012 0.00049 0.00085 0.00785 -0.00235 0.00269 0.00356 -0.00126 0.00048 0.00017 0.00132 -0.00009 -0.00020 -0.00036 0.00612 -0.00330 -0.00416 -0.00265 0.00070 0.00000 -0.00067 0.00035 0.00088 -0.00302 0.00012 -0.00155 -0.00565 0.00052 -0.00031 0.00036 0.00064 -0.00003 -0.00003 0.04056 0.04359 -0.01234 0.01836 -0.02190 0.00444 -0.00102 -0.00563 0.00129 0.00051 0.06072 0.06971 -0.02154 0.02295 -0.03571 0.01209 -0.00086 -0.05966 -0.00298 0.00307 0.03551 0.03019 0.01821 -0.06033 -0.01186 0.07791 -0.04685 -0.09668 -0.05103 0.05401 0.01168 0.00168 0.01996 0.03748 -0.00868 -0.08323 0.06936 -0.93816 0.01934 -0.95749 0.00845 0.00339 0.00029 0.00507 -0.00556 0.00246 0.00033 0.01051 0.00286 0.00073 0.00748 -0.01055 0.01064 0.02257 0.00048 0.00004 -0.00151 -0.00380 -0.00152 -0.00023 0.01779 -0.00101 -0.00049 -0.01106 -0.00788 0.00089 0.00009 -0.00039 -0.00054 -0.00096 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88493 0.18352 0.21886 0.23684 0.74127 0.46069 0.52750 0.55854 0.49685 0.15700 0.28510 0.35196 0.12864 -0.00160 0.00814 0.00159 0.01226 0.00476 0.00853 0.01323 0.01785 1.10439 0.88465 0.22329 0.19597 0.22069 0.75595 0.51304 0.48550 0.49432 0.50006 0.20935 0.29665 0.16283 0.09561 -0.02398 0.00473 0.06703 0.01558 0.02506 0.01381 0.00945 0.00755 0.26742 0.48008 0.00825 -0.05429 0.00591 0.00582 0.01435 1.10473 0.88438 0.23572 0.17960 0.19869 0.78956 0.53937 0.44507 0.46616 0.54606 0.18323 0.28485 0.09189 0.20013 -0.02789 0.06193 0.05059 0.02606 0.01344 0.01445 0.01174 0.01013 1.09541 0.89599 0.26224 0.27442 0.24992 0.87362 0.60531 0.62627 0.58051 0.59829 0.34361 0.46666 0.25826 -0.24842 -0.03650 -0.05494 -0.09177 0.01245 0.01634 0.01266 0.00686 0.00680 1.09590 0.89545 0.21697 0.23655 0.28201 0.93240 0.51814 0.54840 0.63456 0.81514 0.18449 0.35192 0.25633 -0.22970 0.06819 0.04446 0.05951 0.01288 0.01698 0.01020 0.00950 0.00963 1.09536 0.89589 0.25670 0.26773 0.27071 0.87147 0.59613 0.61717 0.61534 0.60871 0.31381 0.44749 0.30771 -0.14475 0.12235 0.04946 0.02202 0.00920 0.01476 0.00834 0.00755 0.00702 1.13221 0.85522 0.15508 0.15751 0.15457 0.60573 0.37429 0.35852 0.34447 0.02497 0.13099 0.09998 0.04985 0.03878 0.00524 0.01735 0.00329 0.05055 0.04896 0.05629 0.02927 0.04849 0.25540 0.36857 -0.08340 -0.01230 0.01894 0.01131 0.01068 0.26966 0.47216 0.02469 -0.00750 0.00865 0.00738 0.00602 0.26898 0.46860 0.01728 0.00224 0.00363 0.00513 0.01340 0.26980 0.47305 0.02551 -0.00675 0.00320 0.01118 0.00766 0.26237 0.54738 0.29895 -0.03926 0.00335 0.00412 0.00268 1.08448 0.90888 0.31420 0.32302 0.33753 0.98659 0.67070 0.68995 0.71178 0.79727 0.49026 0.50059 0.55276 0.01247 0.01324 0.05634 0.07578 0.00078 0.00256 0.00103 0.00181 0.00285 0.27278 0.37421 0.01824 0.01031 0.02405 0.02218 0.02323 1.08448 0.90886 0.28169 0.36166 0.33208 0.98099 0.61633 0.74782 0.70271 0.82400 0.41564 0.64878 0.53934 -0.07495 0.02214 0.11891 0.04909 0.00246 0.00102 0.00109 0.00250 0.00119 0.27245 0.36075 0.02854 0.00501 0.02660 0.02172 0.01897 5.5421 5.4864 -1.6738 7.9760 -53.5491 -73.3382 -56.7461 -8.9863 6.9680 6.1322 7.6620 -12.1270 4.4651 -8.9863 6.9680 6.1322 197.9085 310.9562 -75.0455 102.7559 85.3412 -33.3334 75.5797 86.5156 -37.9409 -3.6905 -1261.3806 -1432.5517 -449.5329 -503.8779 185.9643 -683.8137 239.0951 201.3257 220.9960 -459.2710 -312.3862 -282.2960 30.3249 34.5109 -176.6629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 1 6 7 7 7 5 1 1 1 1 1 8 1 8 1 0.001118774 0.000485358 0.000566192 -0.000122443 0.000054436 -0.001003556 -0.000338284 -0.000079820 -0.000760345 0.002308586 0.001747559 -0.002570295 -0.002206574 -0.000906833 -0.001675457 -0.001747511 -0.001789130 0.006117039 0.000621576 0.000074933 -0.000475243 0.005100689 0.007253444 -0.000187869 0.001735961 0.001043900 -0.001208240 -0.000604582 0.000322144 -0.000357999 -0.000114420 -0.000159324 0.000662659 -0.000130024 -0.000581391 -0.000490583 -0.000214745 -0.002287022 -0.000776467 -0.004094027 -0.003207393 0.002057241 0.002837304 -0.000453768 0.000385120 -0.005568352 0.000126656 0.001002894 0.001418070 -0.001643747 -0.001285092 0.007253444 0.002174572 8 -458.705725959 PT29039.500S 2021-04-17T19:07:16.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H C N N N B H H H H H O H O H -0.400810 -0.261528 0.272463 -0.309908 0.246022 0.030101 -0.260185 0.258365 0.430790 0.218934 0.220736 0.216336 -0.079585 -0.534885 0.254998 -0.567813 0.265971 -0.00000 -10.35853 -10.35177 -10.32611 -6.82567 -1.27826 -1.08694 -1.06082 -1.03600 -0.95915 -0.89334 -0.78309 -0.74897 -0.68259 -0.63645 -0.61657 -0.60120 -0.56081 -0.55066 -0.53540 -0.53035 -0.49980 -0.47291 -0.45148 -0.43013 -0.40664 -0.38002 -0.37221 -0.33750 -0.31866 0.01304 0.03483 0.05511 0.05870 0.06581 0.07152 0.07902 0.08653 0.09127 0.09222 0.10163 0.11287 0.12077 0.12808 0.13875 0.14812 0.15298 0.15827 0.16627 0.17163 0.17415 0.18325 0.18818 0.19966 0.20529 0.21788 0.22207 0.22780 0.23039 0.23898 0.24528 0.25215 0.26589 0.27084 0.27338 0.28120 0.28978 0.29599 0.30655 0.30869 0.31404 0.31933 0.32663 0.33204 0.33926 0.34825 0.35478 0.36361 0.36898 0.37786 0.38632 0.39172 0.40425 0.41421 0.42893 0.43882 0.45123 0.46633 0.47586 0.50054 0.50281 0.51457 0.53051 0.54652 0.56388 0.58735 0.62847 0.64352 0.65328 0.65773 0.67018 0.68637 0.68959 0.69358 0.70728 0.72370 0.73593 0.74986 0.75575 0.77071 0.81456 0.84171 0.85837 0.86707 0.87583 0.88975 0.89302 0.92447 0.93157 0.95634 0.98655 1.01440 1.05212 1.05606 1.09779 1.11188 1.11530 1.14139 1.18590 1.20967 1.21619 1.24218 1.24614 1.25402 1.29176 1.30443 1.32818 1.34856 1.37452 1.38350 1.38981 1.41315 1.47600 1.48949 1.49082 1.49975 1.53644 1.58284 1.59692 1.61608 1.62225 1.63171 1.64387 1.66818 1.68631 1.72325 1.75003 1.76468 1.78996 1.82279 1.83702 1.84290 1.91029 1.93630 1.94391 1.96091 1.97807 2.01831 2.03751 2.06836 2.12515 2.14711 2.17928 2.19308 2.20170 2.21469 2.25047 2.26154 2.31771 2.35053 2.36227 2.38076 2.45496 2.50273 2.51615 2.57748 2.58050 2.60951 2.64049 2.64979 2.70643 2.71590 2.73863 2.74755 2.75986 2.77583 2.81347 2.81785 2.87772 2.90905 2.92737 2.93347 3.01593 3.03225 3.06422 3.09793 3.11964 3.16944 3.25017 3.26530 3.28450 3.34618 3.41102 3.41693 3.46175 3.53761 3.63713 3.66670 3.71443 3.74948 3.80211 3.83401 3.85616 3.91359 3.98405 4.00243 4.05595 4.08702 4.13677 4.21437 4.32640 4.86299 4.99195 5.09769 5.19102 5.20897 5.36304 5.45729 5.68725 5.72695 5.80542 14.81417 23.87622 24.03444 24.25319 35.51225 35.63777 35.71990 50.09418 50.13329 30 31 32 33 34 35 36 37 38 39 O|O|O|O|O|V|V|V|V|V -0.40664 -0.38002 -0.37221 -0.33750 -0.31866 0.01304 0.03483 0.05511 0.05870 0.06581 -0.00014 0.00076 -0.00059 -0.00081 0.00017 0.00025 -0.02304 0.00886 -0.00187 0.00491 -0.00025 0.00122 -0.00095 -0.00132 0.00029 0.00041 -0.03719 0.01458 -0.00268 0.00802 0.00524 0.00856 -0.00363 -0.00321 0.00181 0.00293 0.02003 -0.00468 -0.00003 0.02423 -0.00775 0.00702 -0.00724 -0.00233 0.00169 -0.00597 0.01104 0.01367 0.00244 -0.03295 -0.00098 -0.00852 0.00328 -0.00113 -0.00111 -0.00173 0.00645 0.00584 -0.02881 0.00202 0.00093 -0.00351 0.00260 0.00410 -0.00130 -0.00156 0.09716 -0.04488 -0.00613 -0.02197 0.00712 0.01338 -0.00608 -0.00577 0.00302 0.01160 0.03780 -0.01417 0.00994 0.04302 -0.01149 0.01070 -0.01120 -0.00407 0.00261 -0.02315 0.02249 0.02647 0.00969 -0.07290 -0.00157 -0.01276 0.00492 -0.00136 -0.00187 -0.00504 0.00914 0.00824 -0.05542 0.00072 0.00665 -0.00936 0.01247 0.00846 0.00243 -0.00050 0.67613 -0.17953 0.22939 -0.11995 0.00702 0.00890 -0.01418 -0.00445 0.00566 -0.00004 -0.13064 0.07162 -0.09648 0.08617 -0.01128 0.02025 0.00154 -0.00163 -0.00303 0.00264 -0.07561 0.05216 -0.04029 0.02698 -0.00313 -0.01220 0.00596 -0.00236 -0.00127 -0.00466 0.02877 0.02837 -0.05951 0.02522 0.04242 0.00821 -0.01416 0.00985 -0.02695 -0.09409 7.59424 -2.85590 1.99148 -1.94779 -0.01048 -0.00965 -0.00242 0.00117 0.01183 0.02020 -0.36028 0.11443 0.14076 0.72692 -0.00182 0.00669 0.02392 0.00224 0.00320 -0.00286 -0.16602 0.38100 0.10315 -0.96697 0.00266 -0.01429 0.00641 0.00591 -0.00714 -0.04115 0.06734 0.26167 -1.03469 -0.16245 -0.00048 0.00052 -0.00148 -0.00030 0.00038 0.00007 -0.00191 -0.00266 0.00214 -0.00176 0.00056 -0.00053 0.00158 -0.00025 -0.00049 0.00357 0.00065 0.00136 0.00146 -0.00163 -0.00105 -0.00233 -0.00252 -0.00016 0.00100 0.00405 -0.00054 -0.00332 0.00106 0.00449 0.00228 0.00007 0.00272 0.00058 -0.00098 -0.02309 0.00334 0.00451 0.00037 0.00161 -0.00197 -0.00100 -0.00223 0.00026 0.00076 0.01673 0.00419 -0.00099 0.00037 0.00363 -0.00036 0.00931 -0.00525 -0.00182 0.00151 0.00027 -0.00976 -0.00420 0.00553 -0.00550 -0.00045 0.01523 -0.00861 -0.00295 0.00257 0.00045 -0.01637 -0.00700 0.00857 -0.00913 -0.00649 0.06668 0.03988 -0.00517 -0.01732 -0.04175 0.00971 0.02120 -0.01248 -0.01273 -0.00094 -0.07239 -0.11470 -0.00268 0.03977 0.08459 -0.00084 -0.04184 0.00522 0.02508 0.00017 -0.00845 -0.02741 0.00316 0.00878 0.01684 0.01204 0.00044 -0.02801 0.02007 0.00201 -0.04325 0.02531 0.00989 -0.00882 -0.00131 0.06337 0.02418 -0.01023 0.03288 -0.00737 0.10406 0.06756 -0.00845 -0.02869 -0.06531 0.00712 0.03390 0.00110 -0.01546 0.00158 -0.12221 -0.18606 -0.00477 0.06437 0.13201 -0.00364 -0.06371 0.01920 0.03865 0.00239 -0.01437 -0.04433 0.00540 0.01461 0.02648 0.01266 -0.00102 -0.04230 0.02701 -0.03751 -0.07651 0.03498 0.00535 0.00498 -0.01344 -0.04486 0.09866 -0.27153 -0.06351 0.00225 0.07998 0.06787 0.01022 -0.04750 -0.10923 0.12194 0.08434 -0.17374 0.00259 -0.00355 -0.10801 -0.16789 0.01063 0.05380 0.23678 0.01701 -0.12193 -0.05884 0.12690 0.01347 -0.00932 -0.03498 -0.01742 0.02291 0.05119 0.15216 -0.07016 -0.07061 0.16016 -0.08232 -0.48749 0.49557 0.38439 0.24733 -0.17347 -0.43423 8.01852 -0.18592 -3.74425 -0.02345 0.09560 -0.07048 -0.08427 -0.00615 0.03329 1.04487 -0.64364 -1.90373 1.92388 -0.00961 0.01373 -0.03367 -0.03036 0.01474 0.20842 0.11909 -0.54119 -0.17421 0.75095 0.00732 0.06455 -0.06866 -0.04691 -0.05409 0.01308 1.68723 -0.40030 -3.10538 2.28276 -0.00049 -0.00170 0.00517 -0.00088 -0.00212 0.00473 -0.00012 -0.00326 -0.00015 -0.00206 -0.00038 -0.01450 0.00450 0.00032 -0.00222 -0.01059 -0.00297 -0.00459 -0.00133 -0.00369 -0.00184 0.00289 0.01109 0.00098 -0.00452 0.01187 -0.00182 -0.00523 0.00052 0.00267 -0.00357 -0.00558 -0.00692 -0.00054 0.00110 0.01910 0.00085 0.00943 -0.00329 -0.01636 0.00036 0.00767 0.00637 0.00015 -0.00006 -0.01091 0.00005 -0.00413 0.00030 0.01292 -0.00178 -0.00165 0.00080 0.00132 -0.00228 -0.00080 0.00467 -0.00176 -0.00499 -0.00372 -0.00459 0.00165 -0.00189 0.00834 -0.00784 -0.00224 0.01736 0.00155 -0.01181 -0.01070 -0.00920 -0.01568 0.00967 -0.00060 0.00488 -0.00626 -0.39552 -0.06659 0.42969 -0.32331 0.02313 -0.00834 0.00973 0.02088 0.01348 -0.00964 -2.13262 -1.15920 5.38075 -3.00725 -0.00007 0.00403 0.00420 -0.00100 -0.00117 -0.00616 -0.00420 0.00178 0.00362 -0.00711 0.00021 -0.00622 -0.00953 -0.00018 0.00360 0.01211 -0.00131 -0.00679 0.00219 0.00717 0.00026 -0.00437 -0.00031 -0.00071 0.00030 0.00268 -0.00693 -0.00621 0.00624 -0.00369 -0.00221 -0.02786 0.01538 -0.00300 -0.00876 0.00025 0.00031 -0.00091 -0.00044 0.00073 -0.00363 -0.04516 0.02492 -0.00483 -0.01446 0.00039 0.00042 -0.00130 -0.00056 0.00150 0.00112 -0.04934 0.09934 -0.00122 -0.03282 -0.01973 -0.00715 -0.02706 0.00772 0.04218 -0.01635 -0.12882 -0.06939 -0.00691 0.00603 0.03928 0.00476 0.05636 -0.00999 -0.08561 0.00687 0.03439 -0.04617 0.00674 0.01784 0.00700 -0.00101 0.01892 -0.00077 -0.01072 0.00809 0.12487 -0.06843 0.01300 0.04357 -0.00112 0.00081 -0.00174 -0.00820 -0.01361 0.00068 -0.06484 0.15390 -0.00109 -0.05218 -0.03146 -0.00302 -0.04360 0.01985 0.06638 -0.02430 -0.20271 -0.11891 -0.01239 0.00926 0.06063 0.01141 0.08727 -0.01465 -0.13933 0.00726 0.04724 -0.06992 0.01056 0.02922 0.01049 -0.00097 0.03283 0.00214 -0.01499 0.06054 0.22479 -0.11478 0.02519 0.07909 -0.00199 0.14508 0.05622 0.10838 0.18466 0.01858 -0.04812 0.12197 0.00126 -0.06055 -0.03566 0.00687 -0.10449 -0.03880 0.25900 -0.01999 -0.16346 -0.10224 -0.00928 0.00452 0.09928 0.02784 0.16432 -0.02860 -0.16533 0.00508 0.02849 -0.05344 0.02308 0.00415 0.02079 0.01108 0.08308 -0.09860 -0.07657 0.11158 0.52138 -0.39409 -0.25680 -0.10265 0.28306 2.80768 -3.15066 -1.86321 5.98905 0.01340 0.12550 -0.17134 -0.14020 -0.16200 -0.03677 -0.23548 -3.53586 -2.15467 2.26204 -0.02476 0.05888 -0.10951 -0.06463 -0.06145 0.06353 0.07388 -1.19185 -1.37372 0.54971 0.01940 0.05579 -0.06705 -0.02677 -0.02217 0.09452 -0.55475 -0.73132 0.58593 -0.67426 -0.00593 -0.00291 0.00327 -0.00369 -0.00254 0.00808 0.00168 0.00265 -0.00134 0.00336 0.00366 0.00019 -0.00679 0.00139 0.00669 -0.00944 0.00258 0.00108 0.00118 0.00625 0.00525 0.00307 0.00006 0.00155 -0.00287 0.02361 0.00047 -0.00107 0.00040 0.00042 0.00492 0.00766 0.01870 0.00062 -0.00861 -0.00841 0.00276 0.00733 0.00130 0.00039 0.00073 -0.00840 -0.00973 0.00234 0.00799 0.01210 0.00175 -0.00237 0.00313 0.00065 -0.00182 -0.00744 0.00402 0.00071 -0.00206 0.00013 0.00185 -0.00384 -0.00079 -0.00350 -0.00297 -0.01223 0.00662 0.00113 -0.00338 0.00021 0.00300 -0.00663 -0.00131 -0.00600 -0.01486 -0.01832 -0.00127 0.00201 -0.00043 0.07688 -0.00797 0.00097 -0.00542 0.00755 0.02100 -0.00658 0.02620 0.00480 -0.00885 -0.15046 -0.00479 0.02070 -0.00347 0.00737 -0.00193 0.00674 0.00121 -0.00102 0.00042 -0.02942 0.00405 0.00384 0.00281 0.00308 0.00928 0.04014 -0.02232 -0.00293 0.01084 -0.00083 -0.00559 0.02864 0.00432 0.02449 -0.02321 -0.03003 -0.00204 0.00268 -0.00047 0.11796 -0.01003 -0.00102 -0.00609 0.01011 0.03274 -0.00865 0.04236 0.00727 -0.01439 -0.23117 -0.00534 0.03178 -0.00562 0.01289 -0.00384 0.00819 0.00327 -0.00072 -0.00075 -0.04509 0.00389 0.00209 0.01088 0.00055 0.02384 0.05299 -0.02332 -0.01593 0.02091 0.00016 -0.04973 -0.02372 -0.00091 0.02963 -0.02929 -0.01576 -0.01040 0.00246 0.00007 0.16782 -0.09971 0.05295 -0.04101 0.04357 0.02989 -0.01237 0.03222 0.00839 -0.01257 -0.32631 -0.06003 0.07259 -0.01731 0.00697 0.00123 0.01973 -0.00107 -0.00704 0.00827 -0.06396 0.04173 0.02040 -0.02165 0.04445 0.00950 0.05927 -0.05618 -0.06156 0.04613 -0.02750 -0.07089 0.99125 -2.12915 2.38955 -0.02493 -0.01920 0.00073 0.00848 -0.02899 0.14470 -1.82026 -0.06782 -0.77098 -0.50859 -0.00417 -0.00492 0.02296 0.00080 -0.02130 -0.29786 -0.78522 0.11791 -0.80878 0.00353 0.02616 0.03033 -0.01339 0.00098 -0.01114 -0.05244 -0.54888 -0.46588 2.08654 -0.72060 -0.00081 -0.00507 -0.00682 -0.00121 0.00218 -0.00311 0.00325 0.00088 0.00087 0.00664 0.00071 0.01021 0.00771 0.00046 -0.00285 0.00207 0.00130 0.00432 -0.00497 -0.00422 -0.00028 -0.01211 -0.01963 0.00055 0.00722 -0.01029 -0.00222 -0.00741 -0.00089 0.00922 0.00106 -0.00239 -0.00245 0.00074 0.00121 0.01158 0.00178 -0.00500 -0.00056 0.00153 -0.00068 -0.00318 -0.00179 0.00073 0.00048 -0.01086 0.00266 -0.00156 0.00040 -0.00194 0.00343 0.00349 -0.00168 -0.00079 0.00029 -0.00008 -0.00838 -0.00094 -0.00451 -0.00244 0.00552 0.00561 -0.00270 -0.00129 0.00045 -0.00014 -0.01390 -0.00184 -0.00740 -0.00419 -0.00256 -0.06436 -0.04735 -0.00990 0.01387 -0.08672 0.00358 -0.00051 0.00376 0.02355 0.00122 0.07036 0.12116 -0.00750 -0.04240 0.17179 0.00700 0.01532 0.00054 -0.03805 0.01155 0.04985 0.00478 0.00654 -0.00110 0.03366 -0.00486 -0.00123 -0.02293 -0.00986 -0.01476 -0.01272 0.00602 0.00487 -0.00008 0.00059 0.04601 0.01123 0.02135 0.01659 -0.00424 -0.09914 -0.07437 -0.01556 0.02156 -0.13093 0.00364 0.00163 0.00482 0.03473 0.00273 0.11005 0.18828 -0.01143 -0.06547 0.25911 0.00896 0.02279 0.00167 -0.05211 0.01656 0.07648 0.00780 0.01046 -0.00194 0.05074 -0.00591 -0.00470 -0.04260 -0.01392 -0.04595 -0.02082 0.00735 0.01661 -0.00073 -0.00020 0.10325 0.01740 0.07166 0.05752 0.00336 -0.09709 -0.07117 -0.01856 0.02588 -0.18765 0.01947 -0.02451 -0.01020 0.04320 0.00332 0.11096 0.18711 -0.01441 -0.06950 0.37164 0.02207 0.02189 -0.01607 -0.11874 0.00835 0.07037 0.01004 0.00883 -0.00230 0.07323 -0.00632 0.03872 -0.00276 0.00441 -0.11583 0.11088 -0.27683 -0.16688 -0.21795 -0.25029 -1.93313 -0.05869 1.71552 -0.14801 0.04629 -0.02164 0.06479 0.05548 0.04736 -0.06751 0.11298 -0.07835 1.64933 -0.42192 0.01446 -0.00833 0.03357 0.02816 0.01713 0.33038 0.11848 -0.04814 0.71332 -0.10374 0.00506 0.02229 -0.02243 -0.00296 -0.01597 0.04659 -0.34980 0.07919 0.68396 -0.11362 0.00097 0.00522 0.00254 0.00023 -0.00082 -0.00055 0.00027 -0.00181 -0.00302 -0.00331 0.00107 -0.00424 -0.00609 -0.00101 0.00210 0.00017 0.00178 0.00152 0.00243 0.00113 0.00195 0.00687 0.01117 -0.00067 -0.00339 -0.00153 0.00091 0.00346 0.00137 -0.00219 -0.00196 0.00433 0.00204 -0.00041 0.00050 0.00139 0.00037 -0.00252 0.00306 0.00685 0.00245 -0.00018 0.00066 0.00076 -0.00093 -0.00145 0.00095 0.00695 0.00120 -0.00255 -0.00161 0.00310 -0.00136 0.00573 0.00087 -0.00017 -0.00165 -0.01061 -0.00535 -0.00786 -0.00270 0.00507 -0.00220 0.00940 0.00144 -0.00029 -0.00271 -0.01755 -0.00884 -0.01301 0.00345 -0.00089 0.00549 0.01441 -0.00921 0.06349 -0.00886 0.00224 -0.02113 -0.03877 -0.02020 0.01630 -0.01565 0.00438 0.01737 -0.12409 -0.01000 -0.03533 0.00301 0.04942 -0.02256 -0.03111 0.01534 -0.00316 -0.00765 -0.02305 0.00039 -0.01772 -0.01388 0.00179 0.00880 -0.01402 0.00541 -0.03028 -0.00424 0.00134 0.00852 0.05707 0.02884 0.04227 0.00588 -0.00329 0.00859 0.02280 -0.01390 0.09720 -0.00970 0.00747 -0.03052 -0.05548 -0.03337 0.02586 -0.02287 0.00646 0.02527 -0.18992 -0.01371 -0.05107 0.00678 0.07358 -0.03187 -0.04717 0.02360 -0.00622 -0.01063 -0.03541 0.00057 -0.03291 -0.02334 -0.00158 0.01686 -0.03228 0.02085 -0.03428 -0.00951 0.00132 0.04922 0.13684 0.06870 0.08144 0.01538 -0.01173 0.01758 -0.00096 -0.02173 0.13440 -0.04475 -0.02421 -0.08162 -0.14351 -0.01777 0.01287 -0.02564 -0.00521 0.03244 -0.26465 -0.03236 -0.10753 -0.01166 0.11247 -0.04007 -0.04329 0.02126 0.01266 -0.01366 -0.04637 -0.01098 0.00046 -0.04838 -0.00369 0.07046 -0.12423 0.20724 0.15785 0.10503 0.20800 -0.10235 -0.40751 1.39779 -1.28385 0.04140 -0.05722 0.13202 0.07581 0.07507 0.23987 -0.05997 -0.08184 -0.68762 -0.92889 0.04758 -0.01811 0.11098 0.04823 0.05339 -0.13910 0.04201 -0.11577 0.00513 -0.32325 -0.06635 -0.00504 -0.03528 -0.04155 -0.06357 -0.10579 -0.54389 -0.59020 -1.84559 -0.39416 0.00010 -0.00738 -0.00277 -0.00178 0.00063 -0.00122 0.00063 0.00361 0.00155 -0.00402 0.00066 -0.00084 0.01264 -0.00130 -0.00534 0.00505 -0.00144 -0.00593 -0.00255 0.00151 -0.00090 -0.01236 -0.01069 -0.00074 0.00184 -0.00208 -0.00061 0.00458 -0.00322 -0.00990 0.00046 -0.00901 -0.01092 0.00217 0.00378 -0.01612 0.00116 0.00146 -0.00146 -0.00055 -0.00071 0.00702 0.00363 0.00192 -0.00043 0.01081 0.00222 -0.00032 -0.00079 -0.00156 0.00218 -0.00534 -0.00118 0.00011 0.00851 0.00123 -0.00078 -0.00227 0.00157 0.00297 0.00331 -0.00817 -0.00191 -0.00003 0.01236 0.00198 -0.00111 -0.00337 0.00314 0.00540 -0.03597 0.06748 -0.04016 0.02182 0.05940 0.00267 -0.00305 -0.01036 0.00505 0.00262 0.01853 -0.00773 0.00320 -0.02523 -0.06869 0.00078 0.00559 0.02693 -0.00391 -0.00857 -0.08889 -0.03437 0.01944 -0.00442 -0.05558 -0.00157 0.00293 0.01747 0.00398 0.00162 -0.00863 0.02453 0.00172 0.00413 -0.02226 -0.00732 0.00320 0.01613 -0.01621 -0.02874 -0.05439 0.09564 -0.05601 0.03451 0.07936 0.00222 -0.00663 -0.02773 0.01730 0.01917 0.02826 -0.01007 0.00333 -0.03805 -0.09284 0.00406 0.01343 0.07098 -0.00818 -0.00983 -0.13032 -0.05077 0.02855 0.00246 -0.07563 -0.00165 0.00864 0.04340 0.01841 0.00462 -0.02578 -0.02300 0.01832 -0.06520 -0.14489 0.06111 0.06451 0.16665 0.13010 0.34644 -0.02990 0.00491 -0.03538 0.01239 0.04115 0.03248 -0.01398 0.05214 -0.04349 -0.01647 0.02494 -0.01346 0.04292 -0.01604 -0.05726 -0.02908 -0.05800 -0.24527 -0.06130 0.06786 -0.06938 -0.00273 0.02834 0.00293 -0.01818 0.01349 -0.03570 -0.07133 0.03624 -0.07144 -0.07147 -0.03685 -0.05402 -0.17091 -0.04535 0.33877 0.31311 0.61549 -3.13764 4.74995 -0.01705 -0.01828 0.01275 -0.00898 0.00843 -0.04047 0.00518 -0.45086 -0.28016 -0.76596 -0.00090 -0.02218 0.00954 -0.01510 -0.00049 0.02253 -0.04867 -0.52601 -0.32432 1.16540 -0.02829 -0.00528 0.03261 -0.02241 0.04476 0.07492 0.33809 0.78344 -0.18688 0.56693 -0.01123 -0.01774 0.02261 -0.00928 0.02364 0.00035 0.00056 -0.00312 -0.00410 -0.00275 0.01867 -0.02506 0.01488 -0.00786 0.03226 0.00485 -0.00062 0.00536 0.00098 -0.01426 0.02293 0.00067 -0.00270 -0.04011 -0.02652 0.00023 -0.00189 -0.00625 -0.00078 0.00719 0.02128 0.00618 0.01559 -0.01559 0.01611 -0.00427 -0.00148 -0.01237 0.00002 0.01176 0.00519 0.02758 -0.02017 -0.01419 0.01814 0.00294 -0.00102 0.00111 -0.00221 -0.00738 0.00741 -0.00262 0.00138 -0.00322 -0.00177 0.00243 -0.00068 -0.00605 -0.00619 -0.00825 0.00585 -0.01749 0.01013 0.00280 -0.00534 0.00413 -0.00397 -0.02007 0.00364 -0.03588 -0.01825 -0.01280 0.01513 -0.01114 -0.02147 0.01149 -0.19684 -0.25663 -0.85301 -0.35581 -0.01167 0.00130 0.01057 0.00378 -0.00503 0.00766 -0.57785 -1.05408 -1.58287 -1.44883 0.00472 0.00329 -0.00241 -0.00500 0.00060 0.00925 -0.00040 0.00822 0.00177 -0.00246 0.00192 0.00302 -0.00149 -0.00135 0.00300 -0.01638 -0.00166 -0.00336 0.00093 0.00839 -0.00010 -0.00194 0.00135 -0.00083 0.00050 -0.00260 0.00244 0.00596 0.00688 0.00702 0.00907 -0.00111 0.00677 -0.00023 -0.00173 -0.02670 0.00012 0.00211 -0.00285 0.00717 0.01426 0.00213 0.01457 0.00043 -0.00607 -0.06813 -0.00351 0.01185 -0.00176 -0.02443 0.00859 0.01212 0.02700 -0.00066 -0.00547 -0.06544 -0.28688 0.15989 0.03718 0.18503 0.00312 0.01186 0.01749 -0.00171 -0.00355 -0.26222 -1.82411 1.26377 0.28223 -2.22519 -0.00051 0.00023 -0.00111 -0.00027 0.00049 -0.00322 -0.00419 0.00403 0.00354 -0.00226 0.00026 -0.00027 -0.00078 -0.00012 0.00026 -0.00094 0.00783 -0.00293 -0.00051 0.00488 -0.00043 -0.00049 0.00012 -0.00009 -0.00010 -0.00048 -0.00302 0.00241 0.00077 -0.00555 -0.00043 0.00942 -0.00456 0.00030 0.00145 -0.00137 -0.00137 -0.00248 0.00928 -0.00400 -0.00114 0.01464 -0.00778 -0.00028 0.00291 -0.00378 0.00882 -0.00294 -0.01919 0.00532 -0.00403 0.00475 -0.00803 -0.00556 0.00086 -0.01309 -0.33351 0.13769 0.11507 0.04642 -0.00168 -0.01160 0.00020 0.00040 -0.00356 -0.04268 -1.74381 1.10386 -3.07926 0.74796 0.00049 0.00073 -0.00028 0.00005 0.00021 -0.00089 0.00060 0.00142 -0.00157 0.00470 -0.00035 0.00038 -0.00017 -0.00014 0.00002 0.00187 -0.00048 0.00350 -0.00196 -0.00301 0.00001 0.00131 -0.00063 0.00014 0.00024 0.00035 0.00802 -0.00247 0.00400 -0.00151 -0.00776 -0.00181 -0.00588 -0.00181 0.00163 0.02782 0.00068 -0.00186 -0.00267 -0.00634 -0.01158 -0.00558 -0.01478 -0.00309 0.00375 0.07084 -0.00404 -0.01861 -0.00255 0.00780 -0.00907 -0.01178 -0.02365 -0.00341 0.01288 0.09140 -0.27794 0.10789 0.06886 0.09284 -0.00716 0.00535 -0.02503 -0.00690 0.00108 0.33593 -1.97828 -0.14195 0.60317 3.06996 0.00021 0.00106 0.00055 -0.00026 -0.00021 0.00256 0.00359 0.00129 0.00138 0.00085 0.00024 0.00052 0.00007 -0.00002 0.00012 0.00221 -0.00730 0.00137 0.00321 0.00540 0.00044 -0.00069 0.00044 0.00012 -0.00005 0.00084 -0.00602 -0.00184 0.00224 0.00565 -0.01446 -0.04923 0.02979 -0.03253 -0.13904 -0.00879 0.00453 0.00869 -0.00104 0.01612 -0.02189 -0.07677 0.04064 -0.04852 -0.22329 -0.01509 0.00634 0.00660 0.02162 0.01640 -0.02166 -0.07388 0.00339 -0.05557 -0.23013 -0.02800 0.03243 0.09133 -0.23526 0.08864 0.02555 0.01107 0.00290 0.05916 -0.05486 -0.24604 -0.39007 -1.29082 0.96830 -2.59270 -0.00173 -0.00111 0.00088 -0.00090 -0.00388 0.00078 0.00068 0.00431 0.00029 -0.00312 0.00145 0.00411 -0.00219 0.00119 0.00621 0.00161 -0.00050 0.00011 0.00029 -0.00041 -0.00055 0.00184 -0.00142 0.00139 0.00394 -0.00005 -0.00050 -0.00197 0.00192 0.00301 -0.01875 0.01905 -0.00200 0.00038 0.00395 -0.00408 -0.00247 -0.00990 0.00386 0.00206 -0.03062 0.03125 -0.00324 0.00062 0.00645 -0.00678 -0.00410 -0.01640 0.00644 0.00333 0.12663 -0.10100 0.04168 -0.12339 -0.03459 0.00236 0.00252 -0.01380 -0.00337 0.00805 -0.13269 -0.05166 0.08246 -0.05585 0.14951 0.00246 -0.00225 -0.01212 -0.00401 -0.01115 -0.02214 -0.00629 0.06915 -0.14607 0.09346 -0.00125 0.00115 -0.00099 -0.01329 0.00350 0.09110 -0.09610 0.00917 0.00011 -0.01798 0.02208 0.01356 0.05343 -0.02158 -0.00901 0.18331 -0.14647 0.06057 -0.17965 -0.05052 0.00279 0.00350 -0.02258 -0.00510 0.01300 -0.19503 -0.07475 0.12041 -0.08403 0.21919 0.00437 -0.00344 -0.01931 -0.00551 -0.01968 -0.03300 -0.01089 0.10270 -0.21298 0.13632 -0.00279 0.00214 0.00193 -0.02117 0.00426 0.15844 -0.12453 0.01769 -0.02444 -0.04362 0.03763 0.02183 0.09122 -0.03479 -0.03461 0.15137 -0.12494 0.05570 -0.16451 -0.03701 -0.00065 0.00414 -0.02362 0.00156 0.01423 -0.16011 -0.06155 0.10916 -0.09295 0.20995 0.00040 -0.00248 -0.01202 -0.01730 0.00023 -0.03714 -0.02281 0.09448 -0.20017 0.12778 0.00598 0.00120 -0.01004 -0.01089 0.00156 0.06882 -0.05406 0.02181 -0.03853 -0.01700 -0.08637 -0.04403 -0.28591 -0.34405 0.15588 0.01985 -0.03906 0.01265 -0.02926 -0.00500 0.01005 -0.00905 -0.05164 0.03735 -0.03317 -0.04486 -0.02328 0.02830 -0.02206 0.08094 -0.03751 -0.03445 -0.17469 -0.01531 -0.09396 0.01583 -0.00375 0.02607 -0.06594 0.04206 0.01892 0.05008 0.23766 -0.02875 -0.00044 0.00544 -0.00064 0.00006 -0.00347 0.00166 0.00024 -0.00017 -0.00184 -0.00013 0.00049 0.00263 -0.00303 -0.00248 0.00462 -0.00438 0.00056 0.00007 0.00080 0.00018 -0.00106 -0.00079 -0.00301 0.00237 -0.00320 -0.00020 0.00014 0.00008 0.00053 0.00021 -0.00087 -0.00183 0.00526 -0.00227 0.00658 -0.00002 -0.00072 -0.00032 -0.00038 0.00034 -0.00016 0.00822 0.00393 -0.00411 0.00144 -0.00466 -0.00043 -0.00007 -0.00072 0.00038 0.00079 -0.03257 0.05922 -0.00974 0.00922 0.02509 -0.00521 -0.00218 -0.00614 0.00046 0.00580 -0.04934 0.09466 -0.01540 0.01707 0.04363 -0.02041 -0.00911 -0.05297 0.02051 0.02781 -0.04165 0.03362 -0.01718 0.03236 0.02059 -0.00085 -0.03319 -0.08400 0.01276 -0.08341 0.01510 -0.00269 -0.00439 0.02307 -0.01211 -0.12336 -0.27772 -1.25173 0.59090 -0.38532 0.00664 -0.00025 0.00258 -0.01098 0.00416 0.00044 0.00095 0.00526 -0.00266 0.00098 -0.01903 -0.00132 0.00940 -0.00509 0.01781 0.00015 0.00015 0.00124 -0.00187 -0.00053 0.00433 -0.01125 0.00999 -0.01881 0.00592 0.00010 -0.00067 -0.00659 0.00149 0.00084 0.02043 0.01087 -0.00339 0.00590 0.00155 -0.00043 -0.00126 -0.01215 -0.00491 -0.00299 0.03336 0.01780 -0.00552 0.00969 0.00253 -0.00073 -0.00201 -0.01993 -0.00807 -0.00492 -0.05438 -0.04585 0.01366 -0.04093 -0.02241 -0.00353 -0.00122 -0.01896 -0.00614 0.00017 0.07349 -0.10295 0.11463 0.19732 0.08050 0.00720 -0.00304 -0.00797 0.00807 0.00111 0.17088 0.03756 -0.00637 -0.08721 0.09586 0.00762 -0.00295 -0.00529 -0.01060 -0.01464 -0.09891 -0.05384 0.01651 -0.03156 -0.00581 0.00319 0.00490 0.05997 0.02474 0.01492 -0.07804 -0.06517 0.01816 -0.05947 -0.03282 -0.00520 -0.00324 -0.03478 -0.01258 -0.00155 0.10870 -0.15051 0.16778 0.28877 0.11726 0.01004 -0.00534 -0.01322 0.01007 -0.00149 0.24822 0.05461 -0.01008 -0.12563 0.13940 0.01075 -0.00445 -0.00854 -0.01719 -0.02462 -0.17026 -0.07466 0.02026 -0.03102 -0.02479 -0.00565 0.02248 0.16288 0.05855 0.03362 -0.07291 -0.05090 0.01457 -0.04361 -0.02631 -0.00087 0.00860 -0.00164 0.01918 0.02080 0.08964 -0.14273 0.15676 0.29068 0.11131 0.01493 0.00097 0.00345 0.02822 0.01920 0.21154 0.05565 -0.01059 -0.11494 0.12977 0.01207 -0.00187 0.01319 -0.00275 -0.00254 -0.04719 -0.04900 0.01945 0.09649 0.01625 -0.01603 -0.16815 -0.49146 -0.20687 -0.15930 0.01571 -0.00913 0.05519 -0.02872 0.00136 0.04927 -0.05301 -0.38718 -0.21110 -0.13612 0.02598 -0.04557 0.05384 0.10180 0.05593 0.00985 -0.01930 -0.10441 -0.07027 -0.13638 0.05655 0.01175 -0.01655 -0.01297 0.04396 -0.01381 -0.06253 -0.18991 -0.15383 -0.16517 0.00443 -0.00116 0.00068 -0.00516 0.00114 0.00009 0.00000 0.00033 -0.00065 -0.00059 -0.00517 -0.00121 -0.00041 0.00220 -0.00113 -0.00065 0.00004 -0.00017 0.00065 0.00094 0.00591 -0.00363 0.00417 0.00467 0.00151 0.00040 0.00019 0.00120 0.00017 -0.00002 0.00133 0.00526 -0.00239 -0.00041 0.00273 0.00059 -0.00017 -0.00085 0.00015 0.00072 -0.00158 0.00314 -0.00331 -0.00548 -0.00150 -0.00020 0.00038 0.00092 0.00003 -0.00004 0.04332 0.04126 -0.01526 0.01245 0.02356 0.00339 -0.00088 -0.00501 0.00002 0.00017 0.06298 0.06489 -0.02560 0.01954 0.03785 0.00936 0.00301 -0.05436 0.00345 0.01377 0.04400 0.04032 0.02620 -0.04225 0.01363 0.06367 -0.01527 -0.08830 -0.09900 -0.04235 -0.00161 -0.00478 0.02537 0.00849 0.02237 -0.04845 0.06185 -0.92689 -0.09676 -0.66849 0.00734 0.00573 -0.00261 -0.00200 0.00515 0.00228 0.00113 0.01023 0.00438 0.00146 0.00920 -0.01143 0.01293 0.02118 0.00804 0.00080 -0.00113 -0.00153 -0.00000 0.00094 0.01659 0.00164 0.00019 -0.01138 0.00657 0.00052 -0.00026 -0.00179 -0.00142 -0.00127 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88493 0.18225 0.22001 0.23734 0.74138 0.45822 0.52963 0.55932 0.49690 0.15266 0.28817 0.35221 0.12830 -0.00142 0.00622 0.00198 0.01205 0.00484 0.00882 0.01323 0.01762 1.10438 0.88464 0.22421 0.19508 0.22234 0.75628 0.51340 0.48383 0.49672 0.49622 0.20225 0.29363 0.16890 0.15770 -0.01640 0.00651 0.06915 0.01551 0.02507 0.01346 0.00963 0.00797 0.26772 0.47962 0.00796 -0.05768 0.00580 0.00581 0.01452 1.10471 0.88438 0.23826 0.17972 0.19779 0.78887 0.54394 0.44575 0.46438 0.54146 0.18168 0.28358 0.08594 0.15373 -0.02259 0.07751 0.03146 0.02528 0.01373 0.01496 0.01192 0.01013 1.09540 0.89599 0.26245 0.27459 0.25076 0.87324 0.60563 0.62680 0.58155 0.59603 0.33995 0.46674 0.25884 -0.24459 -0.03725 -0.05350 -0.09270 0.01276 0.01647 0.01241 0.00702 0.00697 1.09588 0.89546 0.21750 0.23852 0.28174 0.93101 0.51920 0.55204 0.63361 0.81234 0.17901 0.35559 0.25518 -0.19205 0.06413 0.03820 0.04993 0.01339 0.01667 0.00988 0.00942 0.01029 1.09535 0.89589 0.25579 0.26886 0.27133 0.87059 0.59476 0.61936 0.61692 0.60843 0.30897 0.44717 0.31433 -0.14963 0.11531 0.02352 0.02168 0.00926 0.01503 0.00780 0.00789 0.00708 1.13221 0.85526 0.15645 0.15524 0.15511 0.60526 0.37408 0.35495 0.34919 0.01034 0.12642 0.08964 0.06931 0.01884 0.01000 0.02087 0.00633 0.04644 0.05254 0.05724 0.02909 0.04540 0.25825 0.36878 -0.08453 -0.01246 0.01750 0.01040 0.01170 0.26997 0.47203 0.02602 -0.00665 0.00839 0.00762 0.00609 0.26928 0.46845 0.01840 0.00239 0.00371 0.00521 0.01326 0.27010 0.47274 0.02348 -0.00716 0.00317 0.01109 0.00781 0.26326 0.54765 0.29705 -0.03753 0.00331 0.00393 0.00284 1.08448 0.90888 0.32192 0.33147 0.32151 0.98578 0.68315 0.70337 0.68523 0.79757 0.51502 0.52874 0.51018 0.00732 0.02132 0.06527 0.06227 0.00052 0.00351 0.00097 0.00172 0.00205 0.27395 0.37208 0.01784 0.00889 0.02364 0.02147 0.02472 1.08447 0.90887 0.27985 0.36450 0.33171 0.98105 0.61430 0.75269 0.70198 0.81239 0.40887 0.65384 0.54193 -0.04286 0.01869 0.11678 0.05263 0.00239 0.00145 0.00096 0.00292 0.00039 0.27348 0.36160 0.02233 0.00598 0.02745 0.02169 0.01906 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H C N N N B H H H H H O H O H -0.399007 -0.330478 0.276242 -0.256582 0.244447 0.013068 -0.225678 0.279791 0.430361 0.216530 0.219299 0.218762 -0.080506 -0.542242 0.257393 -0.589811 0.268411 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.406637 -0.380025 -0.372206 -0.337505 -0.318661 0.013039 0.034826 0.055111 0.058705 0.065805 2.185394 1.781287 1.667771 2.337033 1.688155 1.965044 0.152314 0.332823 0.146572 0.420509 4.570622927803D+02 5.7365 5.3875 -1.3871 7.9911 -54.3670 -73.4349 -54.8896 -8.7427 6.0417 5.2521 6.5302 -12.5377 6.0075 -8.7427 6.0417 5.2521 202.4706 311.9353 -66.5471 101.4181 81.3828 -28.7696 70.6568 80.5211 -35.5716 -1.3245 -1279.4633 -1442.3428 -419.6430 -476.8451 165.4848 -681.5696 240.3228 177.3215 195.7277 -439.1134 -300.0603 -266.2785 22.5709 31.9126 -163.7890 0 -458.705726 7.608E-9 2.966E-6 4.8550128,-9.3214725,4.4664597,-6.4999461,4.4918804,3.9048193 C01 [X(C3H8B1N3O2)] 2.2569209 2.1196128 -0.5457302 0.000002005 -0.000000076 0.000006356 -0.000001792 -0.000001517 0.000000929 -0.000000692 -0.000003623 0.000001225 0.000005216 0.000002798 0.000000405 0.000000001 -0.000000249 0.000000268 -0.000000407 0.000002890 0.000004479 -0.000002027 0.000002367 0.000000697 0.000002385 0.000000845 -0.000001065 0.000002417 0.000000632 -0.000001776 -0.000000522 -0.000001203 0.000002561 0.000000711 0.000001264 0.000005336 0.000001446 0.000000113 0.000005908 -0.000001076 -0.000001867 -0.000001927 -0.000002466 -0.000001385 -0.000006645 -0.000002768 -0.000004784 -0.000006830 0.000001712 0.000002360 -0.000004130 -0.000004142 0.000001435 -0.000005790 120.862 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,16/E:(8,9)/CRV:2.3,3.3,4.4,6.2/rA:17nCC3HC3NN2NB4HHHHHOHOH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s8;s16;/rC:1.5119,.1857,-.0058;-.4165,-1.0146,1.1018;.0194,-.9996,2.0857;-1.61,-1.528,.6429;.2163,-.4792,.0271;-.4741,-.6117,-1.0749;-1.5536,-1.2378,-.6761;-2.9177,-2.3092,1.2347;-2.2814,-1.5103,-1.3292;2.2728,-.4969,.3694;1.724,.451,-1.0383;1.4722,1.082,.6115;-3.6128,-1.5196,1.8806;-2.4083,-3.4051,2.0618;-3.0864,-3.7101,2.6617;-3.6213,-2.7239,-.0126;-4.5646,-2.7678,.126; Gaussian 16 GINC-IRENE3525 ZOUBRITL QHBOH-H2 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.862 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,16/E:(8,9)/CRV:2.3,3.3,4.4,6.2/rA:17nCC3HC3NN2NB4HHHHHOHOH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s8;s16;/rC:1.5119,.1857,-.0058;-.4165,-1.0146,1.1018;.0194,-.9996,2.0857;-1.61,-1.528,.6429;.2163,-.4792,.0271;-.4741,-.6117,-1.0749;-1.5536,-1.2378,-.6761;-2.9177,-2.3092,1.2347;-2.2814,-1.5103,-1.3292;2.2728,-.4969,.3694;1.724,.451,-1.0383;1.4722,1.082,.6115;-3.6128,-1.5196,1.8806;-2.4083,-3.4051,2.0618;-3.0864,-3.7101,2.6617;-3.6213,-2.7239,-.0126;-4.5646,-2.7678,.126; QHBOH-H2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 16 5 10 11 12 3 4 5 7 8 6 7 9 13 14 16 15 17 1.4566 1.0889 1.0869 1.0891 1.0762 1.378 1.3572 1.3517 1.6341 1.3071 1.3101 1.0152 1.2344 1.4644 1.491 0.9554 0.9544 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 16 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 16 14 16 16 15 17 109.1263 107.8499 109.2947 110.1186 110.2464 110.1579 131.3311 121.9806 106.6857 102.0503 138.6453 119.3043 127.7831 119.7974 112.4195 103.1183 115.726 122.6983 121.546 109.5325 106.4935 101.9844 112.2748 110.4823 115.3704 110.2838 110.9606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 13 16 4 13 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 16 16 16 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 16 13 14 16 7 7 4 9 15 15 15 17 17 17 58.0589 -121.8991 177.6726 -2.2854 -62.5706 117.4713 -179.3389 0.5944 0.066 179.9993 -0.5907 179.3699 179.9361 -0.1033 -0.013 178.0335 -179.9625 -1.916 73.5986 -48.0356 -169.3453 -106.4761 131.8897 10.58 -179.9448 0.0911 -0.0469 -178.118 160.8429 40.969 -86.8187 -150.0109 -33.642 95.0364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00004 0.00097 0.00342 0.00402 0.00694 0.01127 0.01661 0.02073 0.04572 0.04914 0.05602 0.06001 0.06018 0.06481 0.07050 0.07609 0.10363 0.10757 0.11287 0.12005 0.13570 0.13637 0.15152 0.15954 0.18135 0.18768 0.20014 0.20656 0.25024 0.26950 0.28000 0.31714 0.34599 0.34912 0.35544 0.36047 0.38078 0.38690 0.40851 0.46398 0.49938 0.50698 0.56567 0.57028 0.59848 Angle between quadratic step and forces= 75.95 degrees. 1 2 0.00037383 0.00000009 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.75258 2.05778 2.05396 2.05801 2.03372 2.60398 2.56465 2.55437 3.08805 2.47011 2.47574 1.91848 2.33272 2.76733 2.81759 1.80537 1.80361 1.90461 1.88234 1.90755 1.92193 1.92416 1.92262 2.29216 2.12896 1.86202 1.78111 2.41982 2.08225 2.23024 2.09086 1.96209 1.79975 2.01980 2.14149 2.12138 1.91170 1.85866 1.77996 1.95956 1.92828 2.01359 1.92482 1.93663 1.01332 -2.12754 3.10097 -0.03989 -1.09206 2.05026 -3.13005 0.01037 0.00115 3.14158 -0.01031 3.13060 3.14048 -0.00180 -0.00023 3.10727 -3.14094 -0.03344 1.28454 -0.83838 -2.95563 -1.85836 2.30191 0.18466 -3.14063 0.00159 -0.00082 -3.10875 2.80724 0.71504 -1.51527 -2.61818 -0.58716 1.65870 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00004 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00012 -0.00013 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00007 0.00007 0.00004 -0.00003 0.00000 0.00007 -0.00003 -0.00005 -0.00000 0.00002 0.00054 0.00066 0.00053 0.00064 0.00052 0.00063 0.00000 -0.00004 -0.00000 -0.00005 0.00010 -0.00001 0.00011 0.00000 0.00000 -0.00003 0.00004 0.00001 -0.00034 -0.00042 -0.00035 -0.00039 -0.00048 -0.00041 -0.00009 0.00000 -0.00000 0.00003 0.00081 0.00074 0.00077 0.00059 0.00063 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00004 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00012 -0.00013 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00007 0.00007 0.00004 -0.00003 0.00000 0.00007 -0.00003 -0.00005 -0.00000 0.00002 0.00054 0.00066 0.00053 0.00064 0.00052 0.00063 0.00000 -0.00004 -0.00000 -0.00005 0.00010 -0.00001 0.00011 0.00000 0.00000 -0.00003 0.00004 0.00001 -0.00034 -0.00042 -0.00035 -0.00039 -0.00048 -0.00041 -0.00009 0.00000 -0.00000 0.00003 0.00081 0.00074 0.00077 0.00059 0.00063 0.00065 2.75258 2.05778 2.05396 2.05801 2.03372 2.60397 2.56466 2.55437 3.08807 2.47011 2.47573 1.91850 2.33271 2.76731 2.81763 1.80538 1.80361 1.90462 1.88232 1.90756 1.92193 1.92417 1.92262 2.29217 2.12896 1.86201 1.78112 2.41994 2.08213 2.23024 2.09086 1.96209 1.79976 2.01980 2.14142 2.12144 1.91175 1.85863 1.77997 1.95963 1.92825 2.01354 1.92481 1.93665 1.01386 -2.12689 3.10150 -0.03925 -1.09154 2.05090 -3.13005 0.01033 0.00115 3.14153 -0.01021 3.13059 3.14058 -0.00180 -0.00022 3.10725 -3.14090 -0.03343 1.28420 -0.83880 -2.95599 -1.85875 2.30143 0.18425 -3.14072 0.00159 -0.00082 -3.10872 2.80805 0.71578 -1.51450 -2.61759 -0.58654 1.65935 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001312 0.000374 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.148317e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 16 5 10 11 12 3 4 5 7 8 6 7 9 13 14 16 15 17 1.4566 1.0889 1.0869 1.0891 1.0762 1.378 1.3572 1.3517 1.6341 1.3071 1.3101 1.0152 1.2344 1.4644 1.491 0.9554 0.9544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 16 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 16 14 16 16 15 17 109.1263 107.8499 109.2947 110.1186 110.2464 110.1579 131.3311 121.9806 106.6857 102.0503 138.6453 119.3043 127.7831 119.7974 112.4195 103.1183 115.726 122.6983 121.546 109.5325 106.4935 101.9844 112.2748 110.4823 115.3704 110.2838 110.9606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 13 16 4 13 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 16 16 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 16 13 14 16 7 7 4 9 15 15 15 17 17 58.0589 -121.8991 177.6726 -2.2854 -62.5706 117.4713 -179.3389 0.5944 0.066 179.9993 -0.5907 179.3699 179.9361 -0.1033 -0.013 178.0335 -179.9625 -1.916 73.5986 -48.0356 -169.3453 -106.4761 131.8897 10.58 -179.9448 0.0911 -0.0469 -178.118 160.8429 40.969 -86.8187 -150.0109 -33.642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 2.527030 0.000000 2.829644 1.076197 0.000000 3.619914 1.377964 2.239577 0.000000 1.456603 1.357156 2.132416 2.194210 0.000000 2.392187 2.214403 3.222288 2.254083 1.307125 0.000000 3.445622 2.122178 3.187180 1.351715 2.049949 1.310107 0.000000 5.232969 2.819516 3.326444 1.634128 3.824741 3.766556 2.580653 0.000000 4.360820 3.103827 4.149228 2.083375 3.023478 2.034393 1.015216 2.759870 0.000000 1.088931 2.834918 2.876897 4.026729 2.084914 3.105573 4.035242 5.565468 4.965239 0.000000 1.086911 3.362956 3.843081 4.225950 2.067280 2.441743 3.704811 5.859198 4.469312 1.783637 0.000000 1.089050 2.864072 2.935470 4.038946 2.087115 3.082223 4.024207 5.582030 4.957391 1.786780 1.784161 0.000000 5.720881 3.328358 3.674897 2.354367 4.379428 4.405752 3.294906 1.234422 3.474997 6.161988 6.394078 5.851113 0.000000 5.704027 3.256281 3.417635 2.484685 4.425914 4.624166 3.594917 1.464409 3.886555 5.764931 6.446355 6.106956 2.244706 0.000000 6.590628 4.102133 4.162229 3.319097 5.318544 5.512366 4.427442 2.006793 4.627566 6.655848 7.358273 6.924431 2.384437 0.955361 0.000000 5.900471 3.799352 4.542127 2.430086 4.446081 3.936405 2.631431 1.491004 2.236450 6.312431 6.301170 6.388924 2.243871 2.497730 2.900095 0.000000 6.757530 4.607966 5.289611 3.245615 5.301373 4.777412 3.471421 2.037683 2.985294 7.208823 7.159825 7.176327 2.354338 2.967024 3.082655 0.954428 0.000000 4.0542849 0.9730955 0.8128596 1 -458.705725959 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1126841233. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.39D-14 1.85D-09 XBig12= 3.85D+01 2.71D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.39D-14 1.85D-09 XBig12= 7.57D+00 5.02D-01. 51 vectors produced by pass 2 Test12= 1.39D-14 1.85D-09 XBig12= 1.58D-01 6.04D-02. 51 vectors produced by pass 3 Test12= 1.39D-14 1.85D-09 XBig12= 1.52D-03 7.35D-03. 51 vectors produced by pass 4 Test12= 1.39D-14 1.85D-09 XBig12= 1.15D-05 4.55D-04. 51 vectors produced by pass 5 Test12= 1.39D-14 1.85D-09 XBig12= 8.30D-08 3.87D-05. 51 vectors produced by pass 6 Test12= 1.39D-14 1.85D-09 XBig12= 5.49D-10 2.33D-06. 21 vectors produced by pass 7 Test12= 1.39D-14 1.85D-09 XBig12= 3.32D-12 1.79D-07. 3 vectors produced by pass 8 Test12= 1.39D-14 1.85D-09 XBig12= 1.95D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 381 with 54 vectors. Isotropic polarizability for W= 0.000000 89.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.406637 -0.380025 -0.372206 -0.337505 -0.318661 0.013039 0.034826 0.055111 0.058705 0.065805 2.185394 1.781287 1.667771 2.337033 1.688155 1.965044 0.152314 0.332823 0.146571 0.420509 4.570622929723D+02 PT13772S 2021-04-17T19:10:59.000 -10.35853 -10.35178 -10.32611 -6.82567 -1.27826 -1.08694 -1.06082 -1.03600 -0.95915 -0.89334 -0.78309 -0.74897 -0.68259 -0.63645 -0.61657 -0.60120 -0.56081 -0.55066 -0.53540 -0.53035 -0.49980 -0.47291 -0.45148 -0.43013 -0.40664 -0.38002 -0.37221 -0.33750 -0.31866 0.01304 0.03483 0.05511 0.05870 0.06581 0.07152 0.07902 0.08653 0.09127 0.09222 0.10163 0.11287 0.12077 0.12808 0.13875 0.14812 0.15298 0.15827 0.16627 0.17163 0.17415 0.18325 0.18818 0.19966 0.20529 0.21788 0.22207 0.22780 0.23039 0.23898 0.24528 0.25215 0.26589 0.27084 0.27338 0.28120 0.28978 0.29599 0.30655 0.30869 0.31404 0.31933 0.32663 0.33204 0.33926 0.34825 0.35478 0.36361 0.36898 0.37786 0.38632 0.39172 0.40425 0.41421 0.42893 0.43882 0.45123 0.46633 0.47586 0.50054 0.50281 0.51457 0.53051 0.54652 0.56388 0.58735 0.62847 0.64352 0.65328 0.65773 0.67018 0.68637 0.68959 0.69358 0.70728 0.72370 0.73593 0.74986 0.75575 0.77071 0.81456 0.84171 0.85837 0.86707 0.87583 0.88975 0.89302 0.92447 0.93157 0.95634 0.98655 1.01440 1.05212 1.05606 1.09779 1.11188 1.11530 1.14139 1.18590 1.20967 1.21619 1.24218 1.24614 1.25402 1.29176 1.30443 1.32818 1.34856 1.37452 1.38350 1.38981 1.41315 1.47600 1.48949 1.49082 1.49975 1.53644 1.58284 1.59692 1.61608 1.62225 1.63171 1.64387 1.66818 1.68631 1.72325 1.75003 1.76468 1.78996 1.82279 1.83702 1.84290 1.91029 1.93630 1.94391 1.96091 1.97807 2.01831 2.03751 2.06836 2.12515 2.14711 2.17928 2.19308 2.20170 2.21469 2.25047 2.26154 2.31771 2.35053 2.36227 2.38076 2.45496 2.50273 2.51615 2.57748 2.58050 2.60951 2.64049 2.64979 2.70643 2.71590 2.73863 2.74755 2.75986 2.77583 2.81347 2.81785 2.87772 2.90905 2.92737 2.93347 3.01593 3.03225 3.06422 3.09793 3.11964 3.16944 3.25017 3.26530 3.28450 3.34618 3.41102 3.41693 3.46175 3.53761 3.63713 3.66670 3.71443 3.74948 3.80211 3.83401 3.85616 3.91359 3.98405 4.00243 4.05595 4.08702 4.13677 4.21438 4.32640 4.86299 4.99195 5.09769 5.19102 5.20897 5.36304 5.45729 5.68725 5.72695 5.80542 14.81417 23.87622 24.03444 24.25319 35.51225 35.63777 35.71990 50.09418 50.13329 30 31 32 33 34 35 36 37 38 39 O|O|O|O|O|V|V|V|V|V -0.40664 -0.38002 -0.37221 -0.33750 -0.31866 0.01304 0.03483 0.05511 0.05870 0.06581 -0.00014 0.00076 -0.00059 -0.00081 0.00017 0.00025 -0.02304 0.00886 -0.00187 0.00491 -0.00025 0.00122 -0.00095 -0.00132 0.00029 0.00041 -0.03719 0.01458 -0.00268 0.00802 0.00524 0.00856 -0.00363 -0.00321 0.00181 0.00293 0.02003 -0.00468 -0.00003 0.02423 -0.00775 0.00702 -0.00724 -0.00233 0.00169 -0.00597 0.01104 0.01367 0.00244 -0.03295 -0.00098 -0.00852 0.00328 -0.00113 -0.00111 -0.00173 0.00645 0.00584 -0.02881 0.00202 0.00093 -0.00351 0.00260 0.00410 -0.00130 -0.00156 0.09716 -0.04488 -0.00613 -0.02197 0.00712 0.01338 -0.00608 -0.00577 0.00302 0.01160 0.03780 -0.01417 0.00994 0.04302 -0.01149 0.01070 -0.01120 -0.00407 0.00261 -0.02315 0.02249 0.02647 0.00969 -0.07290 -0.00157 -0.01276 0.00492 -0.00136 -0.00187 -0.00504 0.00914 0.00824 -0.05542 0.00072 0.00665 -0.00936 0.01247 0.00846 0.00243 -0.00050 0.67613 -0.17954 0.22939 -0.11995 0.00702 0.00890 -0.01418 -0.00445 0.00566 -0.00004 -0.13064 0.07162 -0.09648 0.08617 -0.01128 0.02025 0.00154 -0.00163 -0.00303 0.00264 -0.07561 0.05216 -0.04029 0.02698 -0.00313 -0.01220 0.00596 -0.00236 -0.00127 -0.00466 0.02877 0.02837 -0.05951 0.02522 0.04242 0.00821 -0.01416 0.00985 -0.02695 -0.09409 7.59424 -2.85591 1.99148 -1.94779 -0.01048 -0.00965 -0.00242 0.00117 0.01183 0.02020 -0.36028 0.11443 0.14076 0.72692 -0.00182 0.00669 0.02392 0.00224 0.00320 -0.00286 -0.16602 0.38100 0.10315 -0.96697 0.00266 -0.01429 0.00641 0.00591 -0.00714 -0.04115 0.06734 0.26167 -1.03469 -0.16245 -0.00048 0.00052 -0.00148 -0.00030 0.00038 0.00007 -0.00191 -0.00266 0.00214 -0.00176 0.00056 -0.00053 0.00158 -0.00025 -0.00049 0.00357 0.00065 0.00136 0.00146 -0.00163 -0.00105 -0.00233 -0.00252 -0.00016 0.00100 0.00405 -0.00054 -0.00332 0.00106 0.00449 0.00228 0.00007 0.00272 0.00058 -0.00098 -0.02309 0.00334 0.00451 0.00037 0.00161 -0.00197 -0.00100 -0.00223 0.00026 0.00076 0.01673 0.00419 -0.00099 0.00037 0.00363 -0.00036 0.00931 -0.00525 -0.00182 0.00151 0.00027 -0.00976 -0.00420 0.00553 -0.00550 -0.00045 0.01523 -0.00861 -0.00295 0.00257 0.00045 -0.01637 -0.00700 0.00857 -0.00913 -0.00649 0.06668 0.03988 -0.00517 -0.01732 -0.04175 0.00971 0.02120 -0.01248 -0.01273 -0.00094 -0.07239 -0.11470 -0.00268 0.03977 0.08459 -0.00084 -0.04184 0.00522 0.02508 0.00017 -0.00845 -0.02741 0.00316 0.00878 0.01684 0.01204 0.00044 -0.02801 0.02007 0.00201 -0.04325 0.02531 0.00989 -0.00882 -0.00131 0.06337 0.02418 -0.01023 0.03288 -0.00737 0.10406 0.06756 -0.00845 -0.02869 -0.06531 0.00712 0.03390 0.00110 -0.01546 0.00158 -0.12221 -0.18606 -0.00477 0.06437 0.13201 -0.00364 -0.06371 0.01920 0.03865 0.00239 -0.01437 -0.04433 0.00540 0.01461 0.02648 0.01266 -0.00102 -0.04230 0.02701 -0.03751 -0.07651 0.03498 0.00535 0.00498 -0.01344 -0.04486 0.09866 -0.27153 -0.06351 0.00225 0.07998 0.06787 0.01022 -0.04750 -0.10923 0.12194 0.08434 -0.17374 0.00259 -0.00355 -0.10801 -0.16789 0.01063 0.05380 0.23678 0.01701 -0.12193 -0.05884 0.12690 0.01347 -0.00932 -0.03498 -0.01742 0.02291 0.05119 0.15216 -0.07016 -0.07061 0.16016 -0.08232 -0.48749 0.49557 0.38439 0.24733 -0.17347 -0.43423 8.01852 -0.18591 -3.74426 -0.02345 0.09560 -0.07048 -0.08427 -0.00615 0.03329 1.04487 -0.64364 -1.90373 1.92388 -0.00961 0.01373 -0.03367 -0.03036 0.01474 0.20842 0.11909 -0.54119 -0.17421 0.75095 0.00732 0.06455 -0.06866 -0.04691 -0.05409 0.01308 1.68723 -0.40030 -3.10538 2.28276 -0.00049 -0.00170 0.00517 -0.00088 -0.00212 0.00473 -0.00012 -0.00326 -0.00015 -0.00206 -0.00038 -0.01450 0.00450 0.00032 -0.00222 -0.01059 -0.00297 -0.00459 -0.00133 -0.00369 -0.00184 0.00289 0.01109 0.00098 -0.00452 0.01187 -0.00182 -0.00523 0.00052 0.00267 -0.00357 -0.00558 -0.00692 -0.00054 0.00110 0.01910 0.00085 0.00943 -0.00329 -0.01636 0.00036 0.00767 0.00637 0.00015 -0.00006 -0.01091 0.00005 -0.00413 0.00030 0.01292 -0.00178 -0.00165 0.00080 0.00132 -0.00228 -0.00080 0.00467 -0.00176 -0.00499 -0.00372 -0.00459 0.00165 -0.00189 0.00834 -0.00784 -0.00224 0.01736 0.00155 -0.01181 -0.01070 -0.00920 -0.01568 0.00967 -0.00060 0.00488 -0.00626 -0.39552 -0.06659 0.42970 -0.32331 0.02313 -0.00834 0.00973 0.02088 0.01348 -0.00964 -2.13262 -1.15920 5.38075 -3.00724 -0.00007 0.00403 0.00420 -0.00100 -0.00117 -0.00616 -0.00420 0.00178 0.00362 -0.00711 0.00021 -0.00622 -0.00953 -0.00018 0.00360 0.01211 -0.00131 -0.00679 0.00219 0.00717 0.00026 -0.00437 -0.00031 -0.00071 0.00030 0.00268 -0.00693 -0.00621 0.00624 -0.00369 -0.00221 -0.02786 0.01538 -0.00300 -0.00876 0.00025 0.00031 -0.00091 -0.00044 0.00073 -0.00363 -0.04516 0.02492 -0.00483 -0.01446 0.00039 0.00042 -0.00130 -0.00056 0.00150 0.00112 -0.04934 0.09934 -0.00122 -0.03282 -0.01973 -0.00715 -0.02706 0.00772 0.04218 -0.01635 -0.12882 -0.06939 -0.00691 0.00603 0.03928 0.00476 0.05636 -0.00999 -0.08561 0.00687 0.03439 -0.04617 0.00674 0.01784 0.00700 -0.00101 0.01892 -0.00077 -0.01072 0.00809 0.12487 -0.06843 0.01300 0.04357 -0.00112 0.00081 -0.00174 -0.00820 -0.01361 0.00068 -0.06484 0.15390 -0.00109 -0.05218 -0.03146 -0.00302 -0.04360 0.01985 0.06638 -0.02430 -0.20271 -0.11891 -0.01239 0.00926 0.06063 0.01141 0.08727 -0.01465 -0.13933 0.00726 0.04724 -0.06992 0.01056 0.02922 0.01049 -0.00097 0.03283 0.00214 -0.01499 0.06054 0.22479 -0.11478 0.02519 0.07909 -0.00199 0.14508 0.05622 0.10838 0.18466 0.01858 -0.04812 0.12197 0.00126 -0.06055 -0.03566 0.00687 -0.10449 -0.03880 0.25900 -0.01999 -0.16346 -0.10224 -0.00928 0.00452 0.09928 0.02784 0.16432 -0.02860 -0.16533 0.00508 0.02849 -0.05344 0.02308 0.00415 0.02079 0.01108 0.08308 -0.09860 -0.07657 0.11158 0.52138 -0.39409 -0.25680 -0.10265 0.28306 2.80768 -3.15066 -1.86322 5.98905 0.01340 0.12550 -0.17134 -0.14020 -0.16200 -0.03677 -0.23548 -3.53586 -2.15468 2.26204 -0.02476 0.05888 -0.10951 -0.06463 -0.06145 0.06353 0.07388 -1.19185 -1.37373 0.54971 0.01940 0.05579 -0.06705 -0.02677 -0.02217 0.09452 -0.55475 -0.73132 0.58593 -0.67426 -0.00593 -0.00291 0.00327 -0.00369 -0.00254 0.00808 0.00168 0.00265 -0.00134 0.00336 0.00366 0.00019 -0.00679 0.00139 0.00669 -0.00944 0.00258 0.00108 0.00118 0.00625 0.00525 0.00307 0.00006 0.00155 -0.00287 0.02361 0.00047 -0.00107 0.00040 0.00042 0.00492 0.00766 0.01870 0.00062 -0.00861 -0.00841 0.00276 0.00733 0.00130 0.00039 0.00073 -0.00840 -0.00973 0.00234 0.00799 0.01210 0.00175 -0.00237 0.00313 0.00065 -0.00182 -0.00744 0.00402 0.00071 -0.00206 0.00013 0.00185 -0.00384 -0.00079 -0.00350 -0.00297 -0.01223 0.00662 0.00113 -0.00338 0.00021 0.00300 -0.00663 -0.00131 -0.00600 -0.01486 -0.01832 -0.00127 0.00201 -0.00043 0.07688 -0.00797 0.00097 -0.00542 0.00755 0.02100 -0.00658 0.02620 0.00480 -0.00885 -0.15046 -0.00479 0.02070 -0.00347 0.00737 -0.00193 0.00674 0.00121 -0.00102 0.00042 -0.02942 0.00405 0.00384 0.00281 0.00308 0.00928 0.04014 -0.02232 -0.00293 0.01084 -0.00083 -0.00559 0.02864 0.00432 0.02449 -0.02321 -0.03003 -0.00204 0.00268 -0.00047 0.11796 -0.01003 -0.00102 -0.00609 0.01011 0.03274 -0.00865 0.04236 0.00727 -0.01439 -0.23117 -0.00534 0.03178 -0.00562 0.01289 -0.00384 0.00819 0.00327 -0.00072 -0.00075 -0.04509 0.00389 0.00209 0.01088 0.00055 0.02384 0.05299 -0.02332 -0.01593 0.02091 0.00016 -0.04973 -0.02372 -0.00091 0.02963 -0.02929 -0.01576 -0.01040 0.00246 0.00007 0.16782 -0.09971 0.05295 -0.04101 0.04357 0.02989 -0.01237 0.03222 0.00839 -0.01257 -0.32631 -0.06003 0.07259 -0.01731 0.00697 0.00123 0.01973 -0.00107 -0.00704 0.00827 -0.06396 0.04173 0.02040 -0.02165 0.04445 0.00950 0.05927 -0.05618 -0.06156 0.04613 -0.02750 -0.07089 0.99126 -2.12915 2.38955 -0.02493 -0.01920 0.00073 0.00848 -0.02899 0.14470 -1.82025 -0.06782 -0.77098 -0.50859 -0.00417 -0.00492 0.02296 0.00080 -0.02130 -0.29786 -0.78522 0.11791 -0.80878 0.00353 0.02616 0.03033 -0.01339 0.00098 -0.01114 -0.05244 -0.54888 -0.46588 2.08654 -0.72060 -0.00081 -0.00507 -0.00682 -0.00121 0.00218 -0.00311 0.00325 0.00088 0.00087 0.00664 0.00071 0.01021 0.00771 0.00046 -0.00285 0.00207 0.00130 0.00432 -0.00497 -0.00422 -0.00028 -0.01211 -0.01963 0.00055 0.00722 -0.01029 -0.00222 -0.00741 -0.00089 0.00922 0.00106 -0.00239 -0.00245 0.00074 0.00121 0.01158 0.00178 -0.00500 -0.00056 0.00153 -0.00068 -0.00318 -0.00179 0.00073 0.00048 -0.01086 0.00266 -0.00156 0.00040 -0.00194 0.00343 0.00349 -0.00168 -0.00079 0.00029 -0.00008 -0.00838 -0.00094 -0.00451 -0.00244 0.00552 0.00561 -0.00270 -0.00129 0.00045 -0.00014 -0.01390 -0.00184 -0.00740 -0.00419 -0.00256 -0.06436 -0.04735 -0.00990 0.01387 -0.08672 0.00358 -0.00051 0.00376 0.02355 0.00122 0.07036 0.12116 -0.00750 -0.04240 0.17179 0.00700 0.01532 0.00054 -0.03805 0.01155 0.04985 0.00478 0.00654 -0.00110 0.03366 -0.00486 -0.00123 -0.02293 -0.00986 -0.01476 -0.01272 0.00602 0.00487 -0.00008 0.00059 0.04601 0.01123 0.02135 0.01659 -0.00424 -0.09914 -0.07437 -0.01556 0.02156 -0.13093 0.00364 0.00163 0.00482 0.03473 0.00273 0.11005 0.18828 -0.01143 -0.06547 0.25911 0.00896 0.02279 0.00167 -0.05211 0.01656 0.07648 0.00780 0.01046 -0.00194 0.05074 -0.00591 -0.00470 -0.04260 -0.01392 -0.04595 -0.02082 0.00735 0.01661 -0.00073 -0.00020 0.10325 0.01740 0.07166 0.05752 0.00336 -0.09709 -0.07117 -0.01856 0.02588 -0.18765 0.01947 -0.02451 -0.01020 0.04320 0.00332 0.11096 0.18711 -0.01441 -0.06950 0.37164 0.02207 0.02189 -0.01607 -0.11874 0.00835 0.07037 0.01004 0.00883 -0.00230 0.07323 -0.00632 0.03872 -0.00276 0.00441 -0.11583 0.11088 -0.27683 -0.16688 -0.21795 -0.25029 -1.93313 -0.05869 1.71552 -0.14800 0.04629 -0.02164 0.06479 0.05548 0.04736 -0.06751 0.11298 -0.07835 1.64933 -0.42192 0.01446 -0.00833 0.03357 0.02816 0.01713 0.33038 0.11848 -0.04814 0.71332 -0.10374 0.00506 0.02229 -0.02243 -0.00296 -0.01597 0.04659 -0.34980 0.07919 0.68396 -0.11362 0.00097 0.00522 0.00254 0.00023 -0.00082 -0.00055 0.00027 -0.00181 -0.00302 -0.00331 0.00107 -0.00424 -0.00609 -0.00101 0.00210 0.00017 0.00178 0.00152 0.00243 0.00113 0.00195 0.00687 0.01117 -0.00067 -0.00339 -0.00153 0.00091 0.00346 0.00137 -0.00219 -0.00196 0.00433 0.00204 -0.00041 0.00050 0.00139 0.00037 -0.00252 0.00306 0.00685 0.00245 -0.00018 0.00066 0.00076 -0.00093 -0.00145 0.00095 0.00695 0.00120 -0.00255 -0.00161 0.00310 -0.00136 0.00573 0.00087 -0.00017 -0.00165 -0.01061 -0.00535 -0.00786 -0.00270 0.00507 -0.00220 0.00940 0.00144 -0.00029 -0.00271 -0.01755 -0.00884 -0.01301 0.00345 -0.00089 0.00549 0.01441 -0.00921 0.06349 -0.00886 0.00224 -0.02113 -0.03877 -0.02020 0.01630 -0.01565 0.00438 0.01737 -0.12409 -0.01000 -0.03533 0.00301 0.04942 -0.02256 -0.03111 0.01534 -0.00316 -0.00765 -0.02305 0.00039 -0.01772 -0.01388 0.00179 0.00880 -0.01402 0.00541 -0.03028 -0.00424 0.00134 0.00852 0.05707 0.02884 0.04227 0.00588 -0.00329 0.00859 0.02280 -0.01390 0.09720 -0.00970 0.00747 -0.03052 -0.05548 -0.03337 0.02586 -0.02287 0.00646 0.02527 -0.18992 -0.01371 -0.05107 0.00678 0.07358 -0.03187 -0.04717 0.02360 -0.00622 -0.01063 -0.03541 0.00057 -0.03291 -0.02334 -0.00158 0.01686 -0.03228 0.02085 -0.03428 -0.00951 0.00132 0.04922 0.13684 0.06870 0.08144 0.01538 -0.01173 0.01758 -0.00096 -0.02173 0.13440 -0.04475 -0.02421 -0.08162 -0.14351 -0.01777 0.01287 -0.02564 -0.00521 0.03244 -0.26465 -0.03236 -0.10753 -0.01166 0.11247 -0.04007 -0.04329 0.02126 0.01266 -0.01366 -0.04637 -0.01098 0.00046 -0.04838 -0.00369 0.07046 -0.12423 0.20724 0.15785 0.10503 0.20800 -0.10235 -0.40751 1.39779 -1.28385 0.04140 -0.05722 0.13202 0.07581 0.07507 0.23987 -0.05997 -0.08184 -0.68762 -0.92889 0.04758 -0.01811 0.11098 0.04823 0.05339 -0.13910 0.04201 -0.11577 0.00513 -0.32325 -0.06635 -0.00504 -0.03528 -0.04155 -0.06357 -0.10579 -0.54389 -0.59020 -1.84559 -0.39416 0.00010 -0.00738 -0.00277 -0.00178 0.00063 -0.00122 0.00063 0.00361 0.00155 -0.00402 0.00066 -0.00084 0.01264 -0.00130 -0.00534 0.00505 -0.00144 -0.00593 -0.00255 0.00151 -0.00090 -0.01236 -0.01069 -0.00074 0.00184 -0.00208 -0.00061 0.00458 -0.00322 -0.00990 0.00046 -0.00901 -0.01092 0.00217 0.00378 -0.01612 0.00116 0.00146 -0.00146 -0.00055 -0.00071 0.00702 0.00363 0.00192 -0.00043 0.01081 0.00222 -0.00032 -0.00079 -0.00156 0.00218 -0.00534 -0.00118 0.00011 0.00851 0.00123 -0.00078 -0.00227 0.00157 0.00297 0.00331 -0.00817 -0.00191 -0.00003 0.01236 0.00198 -0.00111 -0.00337 0.00314 0.00540 -0.03597 0.06748 -0.04016 0.02182 0.05940 0.00267 -0.00305 -0.01036 0.00505 0.00262 0.01853 -0.00773 0.00320 -0.02523 -0.06869 0.00078 0.00559 0.02693 -0.00391 -0.00857 -0.08889 -0.03437 0.01944 -0.00442 -0.05558 -0.00157 0.00293 0.01747 0.00398 0.00162 -0.00863 0.02453 0.00172 0.00413 -0.02226 -0.00732 0.00320 0.01613 -0.01621 -0.02874 -0.05439 0.09564 -0.05601 0.03451 0.07936 0.00222 -0.00663 -0.02773 0.01730 0.01917 0.02826 -0.01007 0.00333 -0.03805 -0.09284 0.00406 0.01343 0.07098 -0.00818 -0.00983 -0.13032 -0.05077 0.02855 0.00246 -0.07563 -0.00165 0.00864 0.04340 0.01841 0.00462 -0.02578 -0.02300 0.01832 -0.06520 -0.14489 0.06111 0.06451 0.16665 0.13010 0.34644 -0.02990 0.00491 -0.03538 0.01239 0.04115 0.03248 -0.01398 0.05214 -0.04349 -0.01647 0.02494 -0.01346 0.04292 -0.01604 -0.05726 -0.02908 -0.05800 -0.24527 -0.06130 0.06786 -0.06938 -0.00273 0.02834 0.00293 -0.01818 0.01349 -0.03570 -0.07133 0.03624 -0.07144 -0.07147 -0.03685 -0.05402 -0.17091 -0.04535 0.33877 0.31311 0.61550 -3.13764 4.74994 -0.01705 -0.01828 0.01275 -0.00898 0.00843 -0.04047 0.00518 -0.45086 -0.28016 -0.76596 -0.00090 -0.02218 0.00954 -0.01510 -0.00049 0.02253 -0.04867 -0.52601 -0.32432 1.16540 -0.02829 -0.00528 0.03261 -0.02241 0.04476 0.07492 0.33809 0.78344 -0.18688 0.56693 -0.01123 -0.01774 0.02261 -0.00928 0.02364 0.00035 0.00056 -0.00312 -0.00410 -0.00275 0.01867 -0.02506 0.01488 -0.00786 0.03226 0.00485 -0.00062 0.00536 0.00098 -0.01426 0.02293 0.00067 -0.00270 -0.04011 -0.02652 0.00023 -0.00189 -0.00625 -0.00078 0.00719 0.02128 0.00618 0.01559 -0.01559 0.01611 -0.00427 -0.00148 -0.01237 0.00002 0.01176 0.00519 0.02758 -0.02017 -0.01419 0.01814 0.00294 -0.00102 0.00111 -0.00221 -0.00738 0.00741 -0.00262 0.00138 -0.00322 -0.00177 0.00243 -0.00068 -0.00605 -0.00619 -0.00825 0.00585 -0.01749 0.01013 0.00280 -0.00534 0.00413 -0.00397 -0.02007 0.00364 -0.03588 -0.01825 -0.01280 0.01513 -0.01114 -0.02147 0.01149 -0.19683 -0.25663 -0.85301 -0.35581 -0.01167 0.00130 0.01057 0.00378 -0.00503 0.00766 -0.57785 -1.05408 -1.58287 -1.44883 0.00472 0.00329 -0.00241 -0.00500 0.00060 0.00925 -0.00040 0.00822 0.00177 -0.00246 0.00192 0.00302 -0.00149 -0.00135 0.00300 -0.01638 -0.00166 -0.00336 0.00093 0.00839 -0.00010 -0.00194 0.00135 -0.00083 0.00050 -0.00260 0.00244 0.00596 0.00688 0.00702 0.00907 -0.00111 0.00677 -0.00023 -0.00173 -0.02670 0.00012 0.00211 -0.00285 0.00717 0.01426 0.00213 0.01457 0.00043 -0.00607 -0.06813 -0.00351 0.01185 -0.00176 -0.02443 0.00859 0.01212 0.02700 -0.00066 -0.00547 -0.06544 -0.28688 0.15989 0.03718 0.18503 0.00312 0.01186 0.01749 -0.00171 -0.00355 -0.26222 -1.82411 1.26377 0.28223 -2.22519 -0.00051 0.00023 -0.00111 -0.00027 0.00049 -0.00322 -0.00419 0.00403 0.00354 -0.00226 0.00026 -0.00027 -0.00078 -0.00012 0.00026 -0.00094 0.00783 -0.00293 -0.00051 0.00488 -0.00043 -0.00049 0.00012 -0.00009 -0.00010 -0.00048 -0.00302 0.00241 0.00077 -0.00555 -0.00043 0.00942 -0.00456 0.00030 0.00145 -0.00137 -0.00137 -0.00248 0.00928 -0.00400 -0.00114 0.01464 -0.00778 -0.00028 0.00291 -0.00378 0.00882 -0.00294 -0.01919 0.00532 -0.00403 0.00475 -0.00803 -0.00556 0.00086 -0.01309 -0.33351 0.13769 0.11507 0.04642 -0.00168 -0.01160 0.00020 0.00040 -0.00356 -0.04268 -1.74381 1.10386 -3.07926 0.74796 0.00049 0.00073 -0.00028 0.00005 0.00021 -0.00089 0.00060 0.00142 -0.00157 0.00470 -0.00035 0.00038 -0.00017 -0.00014 0.00002 0.00187 -0.00048 0.00350 -0.00196 -0.00301 0.00001 0.00131 -0.00063 0.00014 0.00024 0.00035 0.00802 -0.00247 0.00400 -0.00151 -0.00776 -0.00181 -0.00588 -0.00181 0.00163 0.02782 0.00068 -0.00186 -0.00267 -0.00634 -0.01158 -0.00558 -0.01478 -0.00309 0.00375 0.07084 -0.00404 -0.01861 -0.00255 0.00780 -0.00907 -0.01178 -0.02365 -0.00341 0.01288 0.09140 -0.27794 0.10789 0.06886 0.09284 -0.00716 0.00535 -0.02503 -0.00690 0.00108 0.33593 -1.97828 -0.14195 0.60317 3.06996 0.00021 0.00106 0.00055 -0.00026 -0.00021 0.00256 0.00359 0.00129 0.00138 0.00085 0.00024 0.00052 0.00007 -0.00002 0.00012 0.00221 -0.00730 0.00137 0.00321 0.00540 0.00044 -0.00069 0.00044 0.00012 -0.00005 0.00084 -0.00602 -0.00184 0.00224 0.00565 -0.01446 -0.04923 0.02979 -0.03253 -0.13904 -0.00879 0.00453 0.00869 -0.00104 0.01612 -0.02189 -0.07677 0.04064 -0.04852 -0.22329 -0.01509 0.00634 0.00660 0.02162 0.01640 -0.02166 -0.07388 0.00339 -0.05557 -0.23013 -0.02800 0.03243 0.09133 -0.23526 0.08864 0.02555 0.01107 0.00290 0.05916 -0.05486 -0.24604 -0.39007 -1.29082 0.96830 -2.59270 -0.00173 -0.00111 0.00088 -0.00090 -0.00388 0.00078 0.00068 0.00431 0.00029 -0.00312 0.00145 0.00411 -0.00219 0.00119 0.00621 0.00161 -0.00050 0.00011 0.00029 -0.00041 -0.00055 0.00184 -0.00142 0.00139 0.00394 -0.00005 -0.00050 -0.00197 0.00192 0.00301 -0.01875 0.01905 -0.00200 0.00038 0.00395 -0.00408 -0.00247 -0.00990 0.00386 0.00206 -0.03062 0.03125 -0.00324 0.00062 0.00645 -0.00678 -0.00410 -0.01640 0.00644 0.00333 0.12663 -0.10100 0.04168 -0.12339 -0.03459 0.00236 0.00252 -0.01380 -0.00337 0.00805 -0.13269 -0.05166 0.08246 -0.05585 0.14951 0.00246 -0.00225 -0.01212 -0.00401 -0.01115 -0.02214 -0.00629 0.06915 -0.14607 0.09346 -0.00125 0.00115 -0.00099 -0.01329 0.00350 0.09110 -0.09610 0.00917 0.00011 -0.01798 0.02208 0.01356 0.05343 -0.02158 -0.00901 0.18331 -0.14647 0.06057 -0.17964 -0.05052 0.00279 0.00350 -0.02258 -0.00510 0.01300 -0.19503 -0.07475 0.12041 -0.08403 0.21919 0.00437 -0.00344 -0.01931 -0.00551 -0.01968 -0.03300 -0.01089 0.10270 -0.21298 0.13632 -0.00279 0.00214 0.00193 -0.02117 0.00426 0.15844 -0.12453 0.01769 -0.02444 -0.04362 0.03763 0.02183 0.09122 -0.03479 -0.03461 0.15137 -0.12494 0.05570 -0.16451 -0.03701 -0.00065 0.00414 -0.02362 0.00156 0.01423 -0.16011 -0.06155 0.10916 -0.09295 0.20995 0.00040 -0.00248 -0.01202 -0.01730 0.00023 -0.03714 -0.02281 0.09448 -0.20017 0.12778 0.00598 0.00120 -0.01004 -0.01089 0.00156 0.06882 -0.05406 0.02181 -0.03853 -0.01700 -0.08637 -0.04403 -0.28591 -0.34405 0.15588 0.01985 -0.03906 0.01265 -0.02926 -0.00500 0.01005 -0.00905 -0.05164 0.03735 -0.03317 -0.04486 -0.02328 0.02830 -0.02206 0.08094 -0.03751 -0.03445 -0.17469 -0.01531 -0.09396 0.01583 -0.00375 0.02607 -0.06594 0.04206 0.01892 0.05008 0.23766 -0.02875 -0.00044 0.00544 -0.00064 0.00006 -0.00347 0.00166 0.00024 -0.00017 -0.00184 -0.00013 0.00049 0.00263 -0.00303 -0.00248 0.00462 -0.00438 0.00056 0.00007 0.00080 0.00018 -0.00106 -0.00079 -0.00301 0.00237 -0.00320 -0.00020 0.00014 0.00008 0.00053 0.00021 -0.00087 -0.00183 0.00526 -0.00227 0.00658 -0.00002 -0.00072 -0.00032 -0.00038 0.00034 -0.00016 0.00822 0.00393 -0.00411 0.00144 -0.00466 -0.00043 -0.00007 -0.00072 0.00038 0.00079 -0.03257 0.05922 -0.00974 0.00922 0.02509 -0.00521 -0.00218 -0.00614 0.00046 0.00580 -0.04934 0.09466 -0.01540 0.01707 0.04363 -0.02041 -0.00911 -0.05297 0.02051 0.02781 -0.04165 0.03362 -0.01718 0.03236 0.02059 -0.00085 -0.03319 -0.08400 0.01276 -0.08341 0.01510 -0.00269 -0.00439 0.02307 -0.01211 -0.12336 -0.27772 -1.25173 0.59089 -0.38532 0.00664 -0.00025 0.00258 -0.01098 0.00416 0.00044 0.00095 0.00526 -0.00266 0.00098 -0.01903 -0.00132 0.00940 -0.00509 0.01781 0.00015 0.00015 0.00124 -0.00187 -0.00053 0.00433 -0.01125 0.00999 -0.01881 0.00592 0.00010 -0.00067 -0.00659 0.00149 0.00084 0.02043 0.01087 -0.00339 0.00590 0.00155 -0.00043 -0.00126 -0.01215 -0.00491 -0.00299 0.03336 0.01780 -0.00552 0.00969 0.00253 -0.00073 -0.00201 -0.01993 -0.00807 -0.00492 -0.05438 -0.04585 0.01366 -0.04093 -0.02241 -0.00353 -0.00122 -0.01896 -0.00614 0.00017 0.07349 -0.10295 0.11463 0.19732 0.08050 0.00720 -0.00304 -0.00797 0.00807 0.00111 0.17088 0.03756 -0.00637 -0.08721 0.09586 0.00762 -0.00295 -0.00529 -0.01060 -0.01464 -0.09891 -0.05384 0.01651 -0.03156 -0.00581 0.00319 0.00490 0.05997 0.02474 0.01492 -0.07804 -0.06517 0.01816 -0.05947 -0.03282 -0.00520 -0.00324 -0.03478 -0.01258 -0.00155 0.10870 -0.15051 0.16778 0.28877 0.11726 0.01004 -0.00534 -0.01322 0.01007 -0.00149 0.24822 0.05461 -0.01008 -0.12563 0.13940 0.01075 -0.00445 -0.00854 -0.01719 -0.02462 -0.17026 -0.07466 0.02026 -0.03102 -0.02479 -0.00565 0.02248 0.16288 0.05855 0.03362 -0.07291 -0.05090 0.01457 -0.04361 -0.02631 -0.00087 0.00860 -0.00164 0.01918 0.02080 0.08964 -0.14273 0.15676 0.29068 0.11131 0.01493 0.00097 0.00345 0.02822 0.01920 0.21154 0.05565 -0.01059 -0.11494 0.12977 0.01207 -0.00187 0.01319 -0.00275 -0.00254 -0.04719 -0.04900 0.01945 0.09649 0.01625 -0.01603 -0.16815 -0.49146 -0.20687 -0.15930 0.01571 -0.00913 0.05519 -0.02872 0.00136 0.04927 -0.05301 -0.38718 -0.21110 -0.13613 0.02598 -0.04557 0.05384 0.10180 0.05593 0.00985 -0.01930 -0.10441 -0.07027 -0.13638 0.05655 0.01175 -0.01655 -0.01297 0.04396 -0.01381 -0.06253 -0.18991 -0.15383 -0.16517 0.00443 -0.00116 0.00068 -0.00516 0.00114 0.00009 0.00000 0.00033 -0.00065 -0.00059 -0.00517 -0.00121 -0.00041 0.00220 -0.00113 -0.00065 0.00004 -0.00017 0.00065 0.00094 0.00591 -0.00363 0.00417 0.00467 0.00151 0.00040 0.00019 0.00120 0.00017 -0.00002 0.00133 0.00526 -0.00239 -0.00041 0.00273 0.00059 -0.00017 -0.00085 0.00015 0.00072 -0.00158 0.00314 -0.00331 -0.00548 -0.00150 -0.00020 0.00038 0.00092 0.00003 -0.00004 0.04332 0.04126 -0.01526 0.01245 0.02356 0.00339 -0.00088 -0.00501 0.00002 0.00017 0.06298 0.06489 -0.02560 0.01954 0.03785 0.00936 0.00301 -0.05436 0.00345 0.01377 0.04400 0.04032 0.02620 -0.04225 0.01363 0.06367 -0.01527 -0.08830 -0.09900 -0.04235 -0.00161 -0.00478 0.02537 0.00849 0.02237 -0.04845 0.06185 -0.92689 -0.09676 -0.66849 0.00734 0.00573 -0.00261 -0.00200 0.00515 0.00228 0.00113 0.01023 0.00438 0.00146 0.00920 -0.01143 0.01293 0.02118 0.00804 0.00080 -0.00113 -0.00153 -0.00000 0.00094 0.01659 0.00164 0.00019 -0.01138 0.00657 0.00052 -0.00026 -0.00179 -0.00142 -0.00127 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88493 0.18225 0.22001 0.23734 0.74138 0.45822 0.52963 0.55932 0.49690 0.15266 0.28817 0.35221 0.12830 -0.00142 0.00622 0.00198 0.01205 0.00484 0.00882 0.01323 0.01762 1.10438 0.88464 0.22421 0.19508 0.22234 0.75628 0.51340 0.48383 0.49672 0.49622 0.20225 0.29363 0.16890 0.15770 -0.01640 0.00651 0.06915 0.01551 0.02507 0.01346 0.00963 0.00797 0.26772 0.47962 0.00796 -0.05768 0.00580 0.00581 0.01452 1.10471 0.88438 0.23826 0.17972 0.19779 0.78887 0.54394 0.44575 0.46438 0.54146 0.18168 0.28358 0.08594 0.15373 -0.02259 0.07751 0.03146 0.02528 0.01373 0.01496 0.01192 0.01013 1.09540 0.89599 0.26245 0.27459 0.25076 0.87324 0.60563 0.62680 0.58155 0.59603 0.33995 0.46674 0.25884 -0.24459 -0.03725 -0.05350 -0.09270 0.01276 0.01647 0.01241 0.00702 0.00697 1.09588 0.89546 0.21750 0.23852 0.28174 0.93101 0.51920 0.55204 0.63361 0.81234 0.17901 0.35559 0.25518 -0.19205 0.06413 0.03820 0.04993 0.01339 0.01667 0.00988 0.00942 0.01029 1.09535 0.89589 0.25579 0.26886 0.27133 0.87059 0.59476 0.61936 0.61692 0.60843 0.30897 0.44717 0.31433 -0.14963 0.11531 0.02352 0.02168 0.00926 0.01503 0.00780 0.00789 0.00708 1.13221 0.85526 0.15645 0.15524 0.15511 0.60526 0.37408 0.35495 0.34919 0.01034 0.12642 0.08964 0.06931 0.01884 0.01000 0.02087 0.00633 0.04644 0.05254 0.05724 0.02909 0.04540 0.25825 0.36878 -0.08453 -0.01246 0.01750 0.01040 0.01170 0.26997 0.47203 0.02602 -0.00665 0.00839 0.00762 0.00609 0.26928 0.46845 0.01840 0.00239 0.00371 0.00521 0.01326 0.27010 0.47274 0.02348 -0.00716 0.00317 0.01109 0.00781 0.26326 0.54765 0.29705 -0.03753 0.00331 0.00393 0.00284 1.08448 0.90888 0.32192 0.33147 0.32151 0.98578 0.68315 0.70337 0.68523 0.79757 0.51502 0.52874 0.51018 0.00732 0.02132 0.06527 0.06227 0.00052 0.00351 0.00097 0.00172 0.00205 0.27395 0.37208 0.01784 0.00889 0.02364 0.02147 0.02472 1.08447 0.90887 0.27985 0.36450 0.33171 0.98105 0.61430 0.75269 0.70198 0.81239 0.40887 0.65384 0.54193 -0.04286 0.01869 0.11678 0.05263 0.00239 0.00145 0.00096 0.00292 0.00039 0.27348 0.36160 0.02233 0.00598 0.02745 0.02169 0.01906 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H C N N N B H H H H H O H O H -0.399007 -0.330478 0.276242 -0.256582 0.244446 0.013068 -0.225677 0.279791 0.430361 0.216530 0.219299 0.218762 -0.080506 -0.542242 0.257393 -0.589811 0.268411 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 16 C C C N N N B O O 0.255585 -0.054236 -0.256582 0.244446 0.013068 0.204684 0.199285 -0.284849 -0.321400 -0.00000 101.007 17.269 76.282 -2.869 -6.724 92.512 89.935 11.222 70.904 0.785 -5.381 94.968 -35.0518 -20.2059 -0.0008 -0.0007 -0.0006 12.4149 31.3703 70.2409 104.9206 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 -23.6422 69.1441 104.7849 122.0229 174.8568 247.4745 317.9979 324.7967 359.3736 454.4313 500.2556 583.5467 686.1204 719.9904 741.0751 839.2994 846.9415 874.7930 954.3307 983.0025 1005.8956 1050.0099 1079.4809 1082.3119 1145.1221 1157.8691 1159.2806 1213.4165 1224.0943 1336.0516 1398.4055 1449.8110 1453.6629 1480.1563 1486.7856 1518.4429 1609.0831 2304.7883 3087.9439 3177.5536 3201.9340 3308.5208 3598.3959 3965.0853 3982.7558 1.0483 4.2921 4.6737 4.2694 1.2569 4.2152 2.7248 1.2702 4.0262 3.8443 6.0327 3.2985 4.8380 4.7275 3.7497 1.2311 1.2499 2.9747 2.2788 1.1578 2.0389 3.5328 3.0401 1.6947 1.5075 1.3403 1.3774 1.7317 1.5945 6.4785 3.8222 1.8762 2.6063 2.1757 1.0397 1.4284 4.5380 1.0771 1.0324 1.1073 1.1064 1.1020 1.0848 1.0662 1.0666 0.0003 0.0121 0.0302 0.0375 0.0226 0.1521 0.1623 0.0789 0.3064 0.4677 0.8895 0.6618 1.3419 1.4439 1.2133 0.5109 0.5283 1.3412 1.2228 0.6592 1.2155 2.2948 2.0872 1.1696 1.1647 1.0587 1.0906 1.5022 1.4077 6.8135 4.4038 2.3236 3.2449 2.8084 1.3541 1.9404 6.9226 3.3712 5.8002 6.5875 6.6830 7.1069 8.2759 9.8761 9.9685 0.0324 0.5102 1.8289 6.0003 43.5166 17.9244 9.1998 157.4496 31.2671 39.4500 9.1533 10.4922 5.2403 5.3571 21.3411 140.8326 2.6244 64.4404 140.5312 267.0573 285.4223 55.3773 28.5329 58.9713 30.8452 1.9464 48.7111 170.0799 80.1884 5.6337 29.7480 18.2687 7.3458 17.3494 18.7940 4.8616 14.2061 430.4467 12.0486 2.3296 0.1075 6.6198 241.5488 33.6156 45.1187 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.01 -0.03 -0.00 -0.00 0.01 0.00 0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.02 0.01 0.00 -0.00 0.01 -0.01 0.02 0.01 -0.09 0.22 0.54 0.25 -0.49 -0.07 -0.19 0.32 -0.45 0.01 -0.02 0.03 0.02 -0.02 -0.02 0.02 -0.03 -0.02 -0.01 0.02 0.01 -0.01 0.02 0.02 -0.05 0.10 -0.04 -0.04 0.18 0.06 -0.10 0.38 0.08 0.02 0.02 0.07 -0.01 0.04 0.00 0.07 -0.20 -0.02 0.09 -0.20 0.02 0.01 0.01 0.06 0.10 -0.33 0.05 0.01 0.13 -0.11 -0.12 0.16 -0.04 -0.07 0.08 0.00 0.08 -0.05 0.20 0.02 -0.14 -0.15 0.00 -0.30 -0.25 -0.09 0.20 0.04 -0.10 0.42 0.04 0.07 -0.22 0.08 -0.17 0.14 0.03 -0.24 0.17 0.06 -0.16 0.17 -0.03 -0.04 -0.00 0.04 0.05 -0.05 -0.01 -0.04 0.06 -0.05 -0.04 0.01 -0.01 0.04 0.04 -0.11 -0.05 -0.36 0.08 0.14 -0.22 0.10 0.21 -0.23 0.11 -0.13 -0.16 0.09 0.28 0.07 -0.10 0.36 -0.22 -0.17 -0.06 -0.09 0.05 -0.06 -0.10 0.08 0.05 -0.13 -0.18 0.01 0.13 0.08 0.08 0.18 0.05 -0.02 0.12 0.17 -0.03 0.02 -0.00 -0.09 -0.04 0.04 -0.09 0.03 0.15 -0.02 -0.02 0.02 -0.15 -0.08 0.26 -0.00 -0.18 -0.17 -0.01 -0.27 -0.22 0.21 -0.05 -0.27 -0.21 -0.15 -0.04 -0.07 -0.06 -0.02 -0.11 -0.11 -0.09 0.24 0.02 -0.17 0.22 -0.23 -0.31 0.00 0.01 -0.03 0.03 -0.02 0.01 0.05 -0.02 0.00 0.02 -0.01 0.02 0.01 -0.00 0.00 -0.01 0.01 0.01 -0.00 0.01 0.03 -0.01 0.00 -0.02 -0.01 -0.01 0.05 0.02 0.02 -0.03 -0.02 0.00 -0.03 0.01 0.02 -0.03 -0.06 0.04 -0.11 0.01 0.06 0.02 -0.21 -0.42 -0.48 -0.02 -0.09 0.00 -0.08 0.68 -0.17 0.14 -0.11 -0.05 -0.03 0.17 -0.01 -0.07 0.23 0.01 0.07 -0.06 -0.05 -0.05 0.24 0.02 0.01 0.15 -0.01 0.09 -0.02 -0.05 0.03 -0.09 -0.00 0.14 -0.03 -0.11 -0.08 -0.31 0.06 0.25 -0.35 -0.09 0.42 -0.01 -0.18 0.16 0.03 -0.01 -0.15 -0.14 0.04 -0.18 0.11 0.14 -0.08 -0.11 0.09 -0.09 0.22 0.13 -0.05 -0.10 0.12 -0.03 -0.02 -0.04 -0.01 0.00 -0.04 0.03 -0.10 -0.03 -0.12 0.06 -0.03 -0.11 0.03 -0.03 -0.03 -0.10 -0.02 0.09 -0.00 0.01 -0.08 -0.16 0.05 -0.20 -0.22 0.22 0.15 -0.10 0.16 -0.00 -0.11 0.14 0.11 0.03 -0.02 0.08 0.04 0.06 0.16 0.20 0.22 0.10 0.12 -0.07 0.05 0.64 -0.25 0.00 0.03 -0.05 0.00 -0.00 0.03 -0.00 -0.02 0.03 -0.02 0.03 0.02 0.03 -0.03 0.03 0.02 -0.02 0.03 0.00 0.03 0.03 -0.03 -0.03 -0.03 0.01 0.02 0.02 0.06 0.07 -0.09 -0.09 0.02 -0.07 -0.00 0.04 -0.07 -0.05 -0.07 -0.02 0.01 -0.02 -0.04 0.29 0.50 0.54 -0.03 -0.06 -0.03 -0.08 0.53 -0.16 -0.02 -0.02 -0.18 -0.03 -0.10 0.11 -0.10 -0.14 0.15 0.04 -0.16 -0.02 -0.07 0.09 0.17 -0.01 0.07 0.14 0.08 -0.12 0.02 -0.02 0.02 -0.10 0.10 -0.05 -0.03 0.01 -0.02 -0.26 -0.27 -0.25 -0.29 0.23 0.11 -0.35 0.03 0.08 -0.12 0.11 0.15 -0.02 0.15 -0.01 -0.06 -0.09 0.07 -0.09 -0.05 -0.41 0.08 -0.04 0.01 -0.10 -0.18 -0.03 0.02 -0.34 -0.11 0.09 -0.11 0.02 -0.13 0.01 -0.07 0.10 0.12 0.01 0.03 0.01 0.11 -0.14 0.06 -0.09 0.07 0.12 0.17 -0.28 0.10 0.11 -0.20 -0.28 -0.07 -0.17 0.00 0.06 -0.18 0.06 -0.12 0.12 0.01 -0.10 0.18 -0.18 -0.23 -0.09 0.11 0.12 -0.01 0.07 0.37 -0.16 0.12 0.05 0.03 0.07 0.08 -0.05 0.16 0.16 -0.09 0.01 -0.00 0.07 0.07 0.03 -0.09 0.00 -0.02 -0.05 -0.00 0.03 0.06 -0.13 -0.27 -0.03 -0.03 0.04 0.08 0.07 0.03 0.09 0.24 0.13 0.08 0.04 0.01 0.10 -0.29 -0.43 -0.02 0.12 -0.02 0.29 0.07 -0.28 0.11 -0.24 0.11 -0.24 -0.21 -0.20 -0.09 -0.08 -0.05 0.01 -0.03 0.13 0.08 -0.07 0.26 0.09 0.09 -0.03 -0.01 -0.00 -0.10 0.01 -0.01 -0.07 0.02 -0.08 0.11 0.06 0.28 -0.04 -0.19 -0.11 0.08 0.10 -0.02 0.02 0.00 -0.11 -0.01 0.01 -0.17 -0.06 0.01 0.45 0.19 -0.25 -0.00 0.00 0.03 -0.26 0.25 -0.13 -0.08 -0.01 -0.04 -0.01 -0.01 0.43 -0.06 0.02 0.01 0.11 -0.19 -0.03 0.32 -0.59 -0.11 -0.03 0.12 0.02 -0.16 0.28 0.06 0.15 -0.27 -0.05 -0.06 0.13 0.02 0.08 -0.01 -0.04 0.08 -0.16 -0.01 -0.23 -0.18 -0.00 -0.02 -0.09 -0.01 0.22 0.05 -0.02 0.04 -0.05 -0.03 -0.00 -0.02 0.03 -0.13 0.09 -0.06 -0.02 -0.00 -0.01 -0.00 0.02 0.16 -0.18 -0.10 -0.00 0.09 -0.02 0.02 0.37 -0.39 -0.10 -0.08 0.35 0.07 -0.01 -0.07 -0.01 -0.03 0.19 0.01 0.18 -0.18 -0.05 0.10 -0.02 -0.06 0.19 -0.21 -0.05 -0.15 -0.07 -0.01 -0.18 -0.09 0.00 -0.20 -0.10 0.00 -0.05 -0.18 -0.00 0.00 -0.05 0.06 -0.22 0.16 -0.08 -0.05 -0.01 -0.04 -0.01 0.05 0.26 0.30 0.15 0.01 -0.10 -0.06 -0.02 -0.16 -0.43 0.01 -0.15 0.10 -0.01 0.05 0.00 0.02 -0.14 -0.03 0.06 -0.11 -0.14 -0.01 0.15 0.00 -0.07 -0.09 -0.25 -0.00 0.28 0.14 0.01 0.28 0.15 -0.00 0.27 0.14 0.02 0.15 0.01 -0.06 -0.00 -0.00 0.00 -0.20 0.20 -0.11 -0.00 0.00 -0.01 0.03 0.08 0.24 0.00 0.01 0.00 0.04 -0.09 -0.02 -0.26 0.52 0.11 -0.03 0.04 0.01 -0.02 0.03 0.01 -0.00 -0.02 0.00 0.03 -0.06 -0.01 0.02 -0.01 -0.02 -0.33 0.67 0.10 -0.01 -0.01 0.01 0.01 -0.01 -0.00 0.03 0.01 -0.01 -0.09 -0.12 0.01 0.00 -0.00 0.00 -0.07 0.08 -0.04 0.01 -0.00 -0.00 0.03 0.06 0.14 -0.00 -0.00 -0.00 -0.06 0.11 0.02 0.30 -0.62 -0.13 0.01 -0.03 -0.00 -0.00 0.01 -0.00 0.01 -0.03 -0.01 0.03 -0.04 -0.00 -0.01 -0.01 -0.01 -0.30 0.62 0.09 0.01 0.02 0.00 -0.00 0.01 0.00 -0.03 -0.00 0.00 -0.02 -0.00 -0.03 -0.00 0.01 -0.01 0.03 -0.02 0.01 0.01 0.00 0.01 0.02 0.02 0.03 0.01 0.00 0.00 0.01 -0.00 0.01 -0.03 -0.03 0.03 0.01 0.04 -0.03 -0.00 0.01 0.02 -0.00 -0.01 0.01 -0.01 -0.02 -0.03 0.08 0.24 0.20 -0.18 0.18 0.07 0.01 0.01 -0.00 -0.02 -0.01 -0.00 0.01 0.01 -0.01 0.44 0.51 0.17 0.03 -0.10 0.04 0.10 -0.16 0.09 -0.10 -0.10 -0.17 -0.15 -0.13 -0.44 -0.01 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.06 -0.01 0.03 -0.04 -0.01 0.01 -0.00 0.01 0.01 0.01 0.00 -0.01 0.01 -0.02 0.13 -0.08 0.23 0.01 -0.06 -0.02 0.01 0.00 -0.01 -0.03 -0.01 -0.00 -0.00 0.00 -0.01 -0.17 -0.59 0.53 -0.04 0.12 -0.08 -0.24 0.32 -0.21 -0.03 -0.03 -0.08 -0.01 0.03 0.14 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.02 0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 0.05 0.05 0.04 -0.05 -0.06 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.28 0.02 -0.24 -0.03 -0.01 -0.00 0.32 -0.36 0.21 0.01 -0.01 -0.06 0.11 0.19 0.72 0.01 0.00 0.00 0.02 0.03 0.05 0.03 -0.07 0.05 0.08 -0.05 -0.04 -0.00 -0.01 0.02 -0.03 -0.01 0.00 -0.04 0.01 -0.05 -0.06 0.21 -0.05 -0.03 -0.07 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.59 -0.39 0.06 0.08 -0.11 0.05 -0.40 0.42 -0.20 -0.00 -0.01 0.00 0.01 0.03 0.12 -0.03 -0.00 -0.06 -0.17 -0.04 -0.18 -0.16 -0.06 -0.21 -0.13 -0.11 0.13 0.02 0.03 -0.12 0.05 0.01 0.07 0.15 0.05 0.19 -0.00 0.10 0.01 0.43 0.16 -0.12 -0.18 -0.08 0.10 0.25 0.12 0.03 -0.13 -0.12 0.09 0.08 0.13 0.03 0.05 -0.04 0.01 -0.27 0.31 -0.16 0.01 -0.02 -0.05 0.05 0.09 0.30 -0.03 -0.03 0.07 0.11 0.10 -0.24 0.42 0.27 -0.39 -0.04 -0.00 -0.07 0.06 0.02 0.06 -0.02 -0.06 0.24 -0.10 -0.05 -0.02 -0.01 -0.00 -0.01 0.18 0.14 -0.39 0.10 0.03 -0.10 -0.38 -0.18 -0.04 0.03 0.08 -0.10 0.01 0.03 -0.02 0.00 -0.00 0.00 -0.02 0.02 -0.01 0.01 0.00 0.00 0.00 0.01 -0.03 -0.01 0.02 -0.12 0.04 -0.00 0.09 0.05 0.01 0.10 0.03 0.02 -0.00 -0.01 0.00 -0.05 -0.02 -0.04 0.14 -0.03 -0.00 -0.08 0.00 -0.02 -0.00 0.19 0.17 -0.38 -0.31 -0.12 0.24 0.56 0.26 0.07 -0.21 -0.23 0.23 0.04 -0.03 0.07 -0.01 0.01 -0.00 0.06 -0.06 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.09 0.05 0.02 0.03 -0.00 -0.02 0.10 0.54 0.28 -0.13 -0.06 -0.04 0.07 -0.06 -0.03 -0.01 -0.00 0.01 -0.06 -0.01 0.01 -0.05 -0.07 0.01 -0.04 0.15 0.10 -0.25 0.12 0.05 -0.07 -0.07 -0.03 -0.01 0.09 0.08 -0.06 0.39 0.05 0.42 0.01 0.00 0.01 -0.06 0.05 -0.04 0.03 -0.01 -0.03 0.06 0.11 0.28 -0.07 0.12 0.03 -0.00 0.01 -0.01 -0.05 -0.03 0.02 0.01 0.00 -0.01 0.04 -0.07 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.02 0.03 0.02 -0.46 -0.42 -0.15 0.13 -0.33 -0.05 0.63 0.12 0.08 0.05 -0.04 0.11 -0.00 0.00 0.00 0.02 -0.03 0.01 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 -0.03 -0.01 0.02 0.02 -0.05 -0.32 -0.18 0.10 0.04 0.02 -0.05 0.03 0.03 0.01 -0.02 -0.01 0.02 0.00 -0.00 0.04 -0.05 0.05 -0.11 -0.05 -0.06 0.13 0.03 0.05 0.04 -0.03 0.05 0.01 -0.13 -0.04 0.00 0.33 -0.28 0.69 -0.03 0.01 0.03 0.15 -0.23 0.10 0.02 -0.02 -0.01 0.03 0.07 0.15 -0.02 0.01 -0.07 0.02 0.01 -0.01 0.19 0.11 -0.08 -0.05 0.00 -0.10 0.02 -0.00 0.06 0.11 0.05 0.02 -0.07 -0.04 0.02 -0.10 -0.05 0.04 -0.40 -0.27 0.45 -0.17 -0.06 0.13 0.22 0.10 0.01 -0.09 -0.13 0.13 0.19 0.26 -0.01 0.03 -0.01 -0.00 -0.18 0.21 -0.12 0.02 -0.00 -0.02 0.06 0.08 0.31 0.03 0.02 -0.03 -0.07 -0.03 -0.01 0.48 0.28 -0.26 -0.05 -0.03 -0.04 -0.05 -0.03 0.01 0.06 0.03 0.02 0.02 0.00 0.03 0.12 0.08 -0.07 -0.16 -0.11 0.26 -0.05 -0.02 0.05 0.13 0.06 -0.00 -0.02 -0.04 0.05 -0.23 -0.38 0.09 -0.04 0.00 0.02 0.23 -0.28 0.16 -0.02 -0.00 0.03 -0.05 -0.07 -0.25 0.05 0.02 0.00 -0.03 -0.02 0.03 0.39 0.22 -0.16 0.06 0.11 -0.35 -0.11 -0.07 0.05 -0.31 -0.17 0.06 0.32 0.15 0.09 -0.09 -0.07 0.09 0.17 -0.01 0.37 0.10 0.08 0.00 0.16 0.07 0.04 0.12 0.03 -0.00 0.03 0.18 -0.08 0.01 -0.00 -0.00 -0.09 0.09 -0.07 0.01 0.00 -0.01 0.03 0.04 0.17 0.06 0.01 0.07 -0.16 -0.07 -0.04 -0.01 0.03 -0.14 0.19 0.07 0.14 -0.08 -0.01 -0.17 0.05 -0.02 0.22 0.04 0.05 -0.18 -0.06 -0.04 -0.00 -0.47 -0.30 0.47 0.07 -0.12 -0.22 -0.17 -0.07 -0.01 -0.10 0.18 -0.19 0.10 0.09 0.03 0.01 0.00 -0.00 -0.04 0.05 -0.03 -0.00 -0.00 0.00 0.00 -0.01 0.06 0.16 0.08 -0.01 0.04 0.02 -0.03 -0.13 -0.07 0.04 0.04 0.03 -0.03 -0.14 -0.07 0.00 0.04 0.02 -0.01 -0.01 -0.02 0.06 -0.01 -0.01 0.01 0.15 0.10 -0.13 -0.33 -0.36 0.17 -0.50 -0.21 -0.22 -0.45 -0.09 0.19 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.10 -0.02 0.02 -0.14 -0.03 0.02 -0.17 0.06 -0.00 0.17 -0.01 -0.04 0.19 -0.07 -0.03 -0.05 0.05 0.05 -0.13 -0.01 -0.00 -0.02 -0.12 -0.07 0.08 -0.06 0.29 0.54 -0.09 -0.05 -0.12 0.26 -0.35 0.47 0.04 0.02 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 -0.03 -0.03 0.08 0.17 0.08 0.01 -0.09 -0.05 0.00 0.21 0.11 -0.02 -0.09 -0.04 -0.01 0.04 0.03 -0.07 0.02 0.01 -0.01 -0.14 -0.10 0.17 -0.38 -0.36 0.15 -0.52 -0.13 -0.14 -0.44 -0.07 0.08 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.02 -0.04 -0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.02 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.26 -0.11 0.40 -0.29 0.62 0.10 0.31 0.23 -0.36 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.01 0.01 0.03 0.03 -0.07 -0.04 -0.02 -0.04 -0.01 -0.02 0.06 -0.01 -0.03 0.13 -0.03 -0.01 -0.04 0.03 0.02 -0.04 0.00 0.00 -0.01 -0.03 -0.02 0.03 -0.15 -0.41 -0.42 0.38 0.21 0.13 -0.44 0.24 -0.37 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.02 -0.28 -0.14 -0.02 0.37 0.26 -0.36 0.30 0.16 -0.04 0.14 0.05 0.10 -0.01 0.02 -0.10 -0.13 -0.09 0.12 -0.04 -0.03 0.01 0.26 0.21 -0.40 -0.13 -0.15 -0.06 0.06 0.04 0.01 -0.19 0.00 -0.04 0.00 0.02 0.01 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.05 -0.05 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.57 0.63 0.53 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.04 -0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.42 -0.39 0.21 0.09 0.12 -0.46 -0.03 0.52 0.35 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.08 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.49 0.44 -0.25 0.00 -0.02 0.03 -0.03 0.58 0.41 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.25 -0.23 0.11 -0.17 -0.21 0.83 -0.02 0.26 0.17 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.00 -0.08 0.40 0.01 0.91 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.05 0.00 0.00 0.00 0.69 0.25 0.67 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.02 0.04 0.70 0.33 -0.63 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.00 0.01 0.99 0.05 -0.13 6 6 1 6 7 7 7 5 1 1 1 1 1 8 1 8 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 1 6 7 7 7 5 1 1 1 1 1 8 1 8 1 12.00000 12.00000 1.00783 12.00000 14.00307 14.00307 14.00307 11.00931 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 129.07096 445.14415 1854.63943 2220.23725 0.78438 0.41491 -0.46108 0.5625 -0.16253 0.81066 -0.26141 0.89523 0.36087 asymmetric 1 0.19457 0.04670 0.03901 4.05428 0.97310 0.81286 349196.5 99.48 150.76 175.56 251.58 356.06 457.53 467.31 517.06 653.83 719.76 839.59 987.17 1035.91 1066.24 1207.56 1218.56 1258.63 1373.07 1414.32 1447.26 1510.73 1553.13 1557.21 1647.58 1665.92 1667.95 1745.84 1761.20 1922.28 2011.99 2085.95 2091.50 2129.61 2139.15 2184.70 2315.11 3316.08 4442.86 4571.79 4606.87 4760.22 5177.29 5704.87 5730.30 0.133002 0.141788 0.142732 0.098977 -458.572724 -458.563938 -458.562994 -458.606749 88.973 31.947 92.092 0.000 0.000 0.000 0.889 2.981 40.479 0.889 2.981 28.996 87.196 25.985 22.617 1 0.598 1.969 4.178 2 0.605 1.945 3.363 3 0.610 1.931 3.068 4 0.627 1.873 2.383 5 0.661 1.767 1.748 6 0.704 1.639 1.320 7 0.709 1.626 1.286 8 0.734 1.556 1.125 9 0.813 1.351 0.782 10 0.856 1.249 0.657 11 0.940 1.067 0.479 0.297788e-45 -45.526093 -104.827704 0.447187e+16 15.650489 36.036584 0.106607e-58 -58.972215 -135.788544 1 0.298314e+01 0.474673 1.092976 2 0.195671e+01 0.291525 0.671262 3 0.167395e+01 0.223744 0.515189 4 0.115067e+01 0.060950 0.140343 5 0.789593e+00 -0.102597 -0.236238 6 0.591849e+00 -0.227789 -0.524504 7 0.577101e+00 -0.238748 -0.549739 8 0.510240e+00 -0.292226 -0.672874 9 0.376006e+00 -0.424805 -0.978150 10 0.328463e+00 -0.483513 -1.113331 11 0.260202e+00 -0.584689 -1.346296 0.160091e+03 2.204367 5.075743 1 0.352475e+01 0.547128 1.259810 2 0.251958e+01 0.401328 0.924091 3 0.224703e+01 0.351609 0.809611 4 0.175461e+01 0.244180 0.562245 5 0.143459e+01 0.156727 0.360878 6 0.127478e+01 0.105435 0.242774 7 0.126357e+01 0.101601 0.233944 8 0.121438e+01 0.084356 0.194237 9 0.112560e+01 0.051386 0.118320 10 0.109824e+01 0.040696 0.093707 11 0.106365e+01 0.026800 0.061710 0.100000e+01 0.000000 0.000000 0.576364e+08 7.760697 17.869664 0.484647e+06 5.685425 13.091176 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7365 5.3875 -1.3871 7.9911 -54.3670 -73.4349 -54.8897 -8.7426 6.0417 5.2521 6.5302 -12.5377 6.0075 -8.7426 6.0417 5.2521 202.4706 311.9353 -66.5471 101.4181 81.3828 -28.7696 70.6568 80.5211 -35.5716 -1.3245 -1279.4633 -1442.3428 -419.6430 -476.8451 165.4848 -681.5696 240.3228 177.3215 195.7277 -439.1134 -300.0603 -266.2785 22.5709 31.9126 -163.7890 0 -458.705726 3.139E-9 2.965E-6 0.1330019 0.1417883 -458.5639377 -458.5629935 -458.6067492 4.855014,-9.3214726,4.4664585,-6.4999451,4.4918828,3.9048218 C01 [X(C3H8B1N3O2)] 2.2569203 2.1196127 -0.5457314 0.5231316 0.1672308 0.0017776 0.159992 0.2810907 0.0154005 -0.0039506 0.0136333 0.1273013 -0.0980191 -0.0738677 0.3639169 0.0022987 -0.0942573 0.1557123 -0.0745691 -0.0516394 -0.0220611 0.1138063 -0.0346107 -0.028565 -0.0289231 0.184203 0.0013843 -0.0255401 -0.0002663 0.1154685 0.0640988 0.0391157 -0.2607276 0.0627833 -0.0177269 -0.1003282 0.0921061 0.1076692 -0.2179219 -0.3830708 -0.1549624 -0.0771568 -0.1277274 -0.0941497 -0.1276477 -0.1895217 -0.1871204 0.3919459 0.0939931 0.0342102 0.2747301 0.0004559 -0.1196859 0.2592852 0.3458183 0.2820937 -0.6178547 -0.4231076 -0.1193625 -0.2610354 -0.1147866 -0.1290652 -0.1938448 -0.1625453 -0.146841 0.2177963 1.2646642 0.0521582 0.1945334 0.1186511 1.3532453 -0.2157135 0.1889304 -0.1844953 1.4356653 0.4567909 0.0861781 0.0363491 0.0829949 0.3475968 0.0020705 0.0599851 0.0254312 0.3366741 -0.0153466 -0.0253734 -0.0117645 0.0448075 0.0026064 0.0492201 -0.0423023 0.0391781 0.0957215 0.0612896 -0.0258723 -0.0422612 -0.0380063 0.1045325 -0.0024574 0.0368597 0.0369235 0.0031198 0.0055726 0.0067768 0.0455153 -0.0517025 0.0032612 -0.0556743 0.0060113 -0.0810843 0.0599143 -0.4334617 0.0966424 0.1592443 0.0677607 -0.3952886 -0.0851095 0.1597314 -0.1002558 -0.3406229 -0.6629326 0.1598226 -0.2446543 0.0904588 -1.2209738 0.4219659 -0.1388194 0.3147736 -0.9903245 0.1631372 -0.0350372 0.1095446 -0.009673 0.3211276 0.0265658 0.0568695 0.0309076 0.2951049 -0.9164569 -0.1713607 -0.3019516 -0.251694 -0.8642764 -0.1587609 -0.4152534 -0.1003242 -1.1727615 0.1859109 -0.0016876 0.0425052 -0.0076899 0.3377603 0.0079317 0.1061902 0.0014165 0.2828347 101.0074506|17.2687182|76.2818426|-2.8692136|-6.7241198|92.5117665 0.000002023 -0.000000068 0.000006362 -0.000001802 -0.000001536 0.000000986 -0.000000676 -0.000003622 0.000001257 0.000005169 0.000002803 0.000000290 0.000000014 -0.000000224 0.000000212 -0.000000503 0.000002809 0.000004489 -0.000001968 0.000002407 0.000000710 0.000002380 0.000000868 -0.000001087 0.000002457 0.000000647 -0.000001741 -0.000000516 -0.000001209 0.000002568 0.000000710 0.000001262 0.000005335 0.000001444 0.000000120 0.000005911 -0.000001077 -0.000001871 -0.000001923 -0.000002455 -0.000001391 -0.000006646 -0.000002775 -0.000004793 -0.000006818 0.000001718 0.000002364 -0.000004118 -0.000004144 0.000001434 -0.000005787 120.862 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,16/E:(8,9)/CRV:2.3,3.3,4.4,6.2/rA:17nCC3HC3NN2NB4HHHHHOHOH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s8;s16;/rC:1.5119,.1857,-.0058;-.4165,-1.0146,1.1018;.0194,-.9996,2.0857;-1.61,-1.528,.6429;.2163,-.4792,.0271;-.4741,-.6117,-1.0749;-1.5536,-1.2378,-.6761;-2.9177,-2.3092,1.2347;-2.2814,-1.5103,-1.3292;2.2728,-.4969,.3694;1.724,.451,-1.0383;1.4722,1.082,.6115;-3.6128,-1.5196,1.8806;-2.4083,-3.4051,2.0618;-3.0864,-3.7101,2.6617;-3.6213,-2.7239,-.0126;-4.5646,-2.7678,.126;