Gaussian 09 25-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,CHelpG) 265.0316999999999 0 1 AuxInfo=1/0/N:28,32,17,25,15,16,23,24,2,4,13,14,21,22,3,7,12,20,5,9,11,36/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4,22.4/rA:44nHC3C3C3C3HC3HC3HB4C3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHN4HHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s12;s12;s13;s14;s15s16;s15;s16;s11;s20;s20;s21;s22;s23s24;s23;s24;;s28;s28;s28;;s32;s32;s32;s9s28s32;s11;s36;s13;s17;s14;s21;s25;s22;/rC:.5039,.4072,.4423;1.5793,.3102,.338;2.3787,1.4478,.3332;2.1471,-.9542,.2102;3.7711,1.3804,.1966;1.9168,2.4242,.4394;3.5245,-1.0707,.0792;1.5264,-1.8423,.2129;4.2829,.0898,.0757;3.9815,-2.0498,-.0205;4.768,2.6776,.1067;4.0575,4.0226,.6584;3.6688,5.0818,-.1689;3.7674,4.1583,2.0246;3.023,6.2118,.3313;3.1241,5.2781,2.5384;2.7461,6.3153,1.6889;2.7376,7.014,-.3425;2.9183,5.3466,3.6024;5.3355,2.7972,-1.4184;4.5164,2.5801,-2.5364;6.6784,3.0984,-1.6803;5.0049,2.6522,-3.8373;7.1848,3.1683,-2.9763;6.3479,2.9411,-4.0634;4.3393,2.4793,-4.6774;8.2325,3.4022,-3.1383;6.1844,-.4812,-1.4112;5.7146,.1503,-2.1628;7.2687,-.4007,-1.4802;5.8744,-1.5185,-1.5312;6.4015,-.7541,1.0392;6.098,-1.7983,.9932;7.4828,-.675,.9321;6.0813,-.3123,1.9808;5.7553,-.0039,-.0686;5.7469,2.44,.8442;6.0515,.9841,.0339;3.8773,5.0268,-1.2337;2.2454,7.1934,2.0832;4.0545,3.3587,2.7039;3.4678,2.3375,-2.3826;6.7355,2.993,-5.0753;7.3462,3.2827,-.8418; g09 Output=Benzo_Me_Ph-H2_NBO.log NProcShared=3 Mem=12GB Chk=Benzo_Me_Ph-H2_ESP.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 6/15=8,20=3,28=1,87=20/1,2 99/5=1,9=1/99 Benzo_Me_Ph-H2 ESP (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 7 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.0316999999999 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0|6D+1|6D-1|6D+2|6D-2|16 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|17 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|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 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|22 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|23 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|24 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|25 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|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 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|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 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|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 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|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27241 0.49427 0.02673 -0.04860 0.01431 0.00427 0.00569 1.10443 0.88467 0.23235 0.23956 0.16525 0.75623 0.52326 0.53405 0.42453 0.45829 0.24853 0.14875 0.36383 -0.00136 0.05466 -0.04986 0.02477 0.00377 0.00388 0.01134 0.02325 0.01672 1.10444 0.88464 0.23595 0.23428 0.16582 0.75625 0.52697 0.52791 0.42310 0.46540 0.20153 0.23818 0.37060 -0.17299 0.01307 0.11200 0.00442 0.00374 0.00826 0.00528 0.01893 0.02292 1.10439 0.88471 0.23310 0.23511 0.17153 0.75278 0.52449 0.52737 0.43869 0.45345 0.18943 0.23314 0.36881 0.29897 -0.00264 0.07435 0.01458 0.00400 0.00880 0.00611 0.01796 0.02159 1.10458 0.88456 0.23742 0.23754 0.14832 0.76250 0.53450 0.54185 0.38389 0.47288 0.22306 0.21732 0.33189 -0.09471 0.02688 0.18024 -0.05655 0.00387 0.00947 0.00957 0.02015 0.01603 0.27222 0.47976 0.01965 -0.04447 0.00565 0.01363 0.00551 1.10436 0.88465 0.23851 0.23022 0.17441 0.75131 0.53177 0.51596 0.44319 0.44053 0.19290 0.20512 0.37888 -0.05714 0.00393 0.03179 0.04803 0.00398 0.01089 0.00601 0.01542 0.02129 0.27225 0.49323 0.02379 -0.04426 0.00766 0.01103 0.00602 1.10448 0.88457 0.17792 0.25445 0.19725 0.75230 0.44165 0.55155 0.49133 0.43582 0.07213 0.19032 0.40056 -0.11171 0.22952 -0.16577 -0.07407 0.00601 0.00786 0.01293 0.03623 0.02338 0.27198 0.49084 0.04064 -0.04348 0.00613 0.01291 0.00623 1.13183 0.85473 0.16389 0.16811 0.16664 0.59197 0.37326 0.38701 0.37356 0.19403 0.18468 0.14478 0.09602 0.02315 -0.00611 0.11174 0.26487 0.02354 0.02303 0.01791 0.01770 0.02728 1.10455 0.88461 0.16890 0.22570 0.22941 0.75757 0.42187 0.52420 0.52205 0.49543 0.34727 0.28025 0.18616 0.04296 0.02125 0.13385 -0.09883 0.01646 0.01129 0.01676 0.00770 0.00713 1.10443 0.88466 0.18178 0.22476 0.22979 0.75396 0.44806 0.50973 0.51914 0.46818 0.33764 0.19238 0.26901 -0.18999 0.01224 -0.02691 0.05535 0.01881 0.00644 0.01371 0.01016 0.01008 1.10443 0.88468 0.18281 0.21857 0.23483 0.75441 0.45018 0.50174 0.52512 0.46977 0.33442 0.24276 0.21806 -0.23194 0.07142 -0.00318 -0.02392 0.01297 0.01058 0.02205 0.00734 0.00656 1.10441 0.88470 0.18260 0.22084 0.23437 0.75401 0.45079 0.50514 0.52562 0.45355 0.33836 0.25679 0.19294 -0.11707 0.01885 0.06938 0.02125 0.01373 0.01114 0.02011 0.00768 0.00637 1.10441 0.88470 0.18318 0.22640 0.22846 0.75397 0.45211 0.51484 0.51535 0.44867 0.33314 0.19884 0.25379 0.00056 0.04430 -0.02410 0.07888 0.01718 0.00689 0.01418 0.01078 0.01001 1.10439 0.88473 0.18351 0.21950 0.23671 0.75215 0.45385 0.50351 0.52993 0.45413 0.35474 0.26186 0.17068 0.35748 0.04186 0.04624 -0.03738 0.01610 0.01184 0.01781 0.00539 0.00734 0.27312 0.49655 0.03946 -0.05689 0.00623 0.00996 0.00810 0.27313 0.49704 0.04000 -0.05206 0.00595 0.00463 0.01374 1.10456 0.88457 0.22700 0.15430 0.24321 0.75358 0.51425 0.39011 0.55217 0.51621 0.22784 0.36773 0.26899 -0.46605 -0.07242 -0.02905 -0.17868 0.01395 0.01882 0.00851 0.00862 0.00940 1.10443 0.88462 0.22731 0.17097 0.23863 0.75220 0.51445 0.43027 0.52872 0.47788 0.27845 0.37136 0.13644 -0.17859 0.10020 -0.00329 0.15631 0.02068 0.01627 0.01049 0.00752 0.00459 1.10444 0.88464 0.23325 0.17105 0.23184 0.75349 0.52227 0.43025 0.52152 0.47278 0.21641 0.37397 0.19989 -0.17142 0.04774 0.03338 0.23289 0.01333 0.02497 0.00737 0.00685 0.00704 1.10442 0.88467 0.23251 0.16992 0.23536 0.75324 0.52326 0.43124 0.52536 0.46463 0.20270 0.36942 0.22011 0.00134 0.01685 0.04084 0.09611 0.01348 0.02232 0.00758 0.00734 0.00831 1.10442 0.88466 0.22755 0.16993 0.24032 0.75329 0.51411 0.43103 0.53510 0.46358 0.26732 0.37036 0.15401 0.08294 0.11581 0.03093 -0.01374 0.01831 0.01700 0.01184 0.00744 0.00435 1.10439 0.88470 0.23470 0.17327 0.23157 0.75172 0.52719 0.43848 0.51990 0.45592 0.17576 0.37258 0.23640 0.25194 -0.07622 0.02008 0.03278 0.01592 0.01905 0.00519 0.00849 0.00975 0.27288 0.49421 0.03576 -0.05794 0.00806 0.00599 0.01018 0.27295 0.49437 0.03586 -0.05045 0.01352 0.00626 0.00446 1.10439 0.88476 0.22795 0.22686 0.18201 0.74223 0.53674 0.53633 0.45328 0.52579 0.33768 0.32269 0.17372 0.09553 0.04590 0.00875 -0.04758 0.01684 0.00918 0.01193 0.01340 0.00503 0.26858 0.45553 -0.00044 0.04063 0.00636 0.00852 0.00829 0.27130 0.47263 0.01357 -0.01431 0.01350 0.00482 0.00327 0.27199 0.46918 0.01959 0.00028 0.00545 0.01259 0.00344 1.10438 0.88480 0.22082 0.21714 0.19940 0.74086 0.52426 0.51807 0.48557 0.52232 0.30425 0.29107 0.22974 0.07937 0.02443 -0.02912 -0.03531 0.01363 0.00960 0.01253 0.01444 0.00636 0.27184 0.47011 0.02083 0.00638 0.00520 0.01287 0.00379 0.27110 0.47463 0.01440 0.00117 0.01357 0.00445 0.00366 0.27002 0.46815 -0.00336 -0.00651 0.00505 0.00563 0.01098 1.09541 0.89598 0.25921 0.27586 0.25063 0.86014 0.60908 0.62967 0.59462 0.66476 0.38680 0.42679 0.37203 -0.46360 0.00747 -0.01520 -0.06397 0.00934 0.00895 0.00585 0.00859 0.00542 0.25963 0.53964 0.32431 -0.09844 0.00481 0.00225 0.00430 0.25388 0.36909 0.02102 0.06859 0.00833 0.02965 0.00758 0.27353 0.48714 0.05115 -0.02850 0.00591 0.00464 0.01433 0.27300 0.49701 0.04096 -0.02398 0.00783 0.01111 0.00557 0.27393 0.49593 0.05475 -0.08055 0.00616 0.01003 0.00785 0.27350 0.48605 0.03578 -0.02425 0.01376 0.00600 0.00451 0.27277 0.49475 0.03548 -0.03107 0.00557 0.00594 0.01289 0.27345 0.48902 0.04585 -0.05077 0.00767 0.00595 0.01050 Mulliken charges: 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 H C C C C H C H C H B C C C C C C H H C C C C C C H H C H H H C H H H N H H H H H H H H 0.230919 -0.170879 -0.150703 -0.560737 -0.195263 0.248048 -0.176027 0.230281 0.081302 0.214750 -0.333605 -0.306512 -0.033418 0.006360 -0.155565 -0.256539 -0.576387 0.223475 0.217576 0.482382 -0.249935 -0.317919 -0.331010 -0.390544 -0.393553 0.230868 0.223021 -0.413404 0.212533 0.235217 0.217480 -0.338603 0.208972 0.217019 0.250041 0.176189 -0.036508 0.241850 0.191784 0.188503 0.231900 0.204649 0.203661 0.218331 0.00000 alpha 73 74 75 76 77 78 79 80 81 82 O O O O O V V V V V -0.324043 -0.319707 -0.307249 -0.304478 -0.290768 0.030241 0.040527 0.043723 0.045922 0.047947 1.148752 1.169516 1.115669 1.206465 1.143319 0.169445 1.184085 0.151772 0.162083 0.325072 8.510470221199D+02 3.4837 -9.8626 -0.3628 10.4661 -89.9749 -161.3335 -131.6104 -47.9909 -0.7481 -2.6389 37.6646 -33.6939 -3.9708 -47.9909 -0.7481 -2.6389 -1373.2503 -1058.0785 142.9134 -733.7594 -544.7512 47.2951 -574.3349 -303.5995 39.8895 -15.0356 -14601.2054 -9084.3095 -2613.2667 -4974.3362 1234.1463 -4656.0211 133.7406 1227.4723 168.5733 -5127.1204 -3325.8736 -1908.8131 -55.2153 357.2996 -1296.5025 GINC-INSTRUMENT5 MEDEA 2021-05-25T00:00:00.000 0 Benzo_Me_Ph-H2 ESP 0 1 Version=AM64L-G09RevD.01 HF=-854.8968494 RMSD=7.749e-09 Dipole=1.370589,-3.880242,-0.1427239 Quadrupole=28.002739,-25.0505691,-2.9521698,-35.6800312,-0.5561617,-1.9619581 PG=C01 [X(C20H22B1N1)] 0 0.503906 0.407175 0.442329 0 1.579338 0.310186 0.338033 0 2.378688 1.447751 0.333188 0 2.14714 -0.954162 0.21016 0 3.771086 1.380408 0.196602 0 1.916799 2.424175 0.439427 0 3.524491 -1.070674 0.079212 0 1.526351 -1.842335 0.212878 0 4.282915 0.089757 0.07566 0 3.981515 -2.049827 -0.020553 0 4.768004 2.6776 0.106681 0 4.057524 4.022565 0.658445 0 3.668776 5.081787 -0.168948 0 3.767408 4.158294 2.024569 0 3.022984 6.211756 0.331309 0 3.124117 5.278096 2.538435 0 2.746137 6.315264 1.688897 0 2.737601 7.013974 -0.342467 0 2.918268 5.346555 3.602383 0 5.33553 2.797194 -1.418361 0 4.516416 2.580102 -2.536415 0 6.678364 3.098424 -1.680291 0 5.00489 2.652168 -3.837325 0 7.184777 3.168345 -2.97627 0 6.347929 2.941109 -4.063356 0 4.33932 2.479284 -4.677372 0 8.232515 3.402246 -3.138267 0 6.184421 -0.481166 -1.411168 0 5.7146 0.15032 -2.162791 0 7.268668 -0.400747 -1.480154 0 5.874425 -1.518492 -1.531191 0 6.401492 -0.754126 1.039176 0 6.097985 -1.798338 0.993189 0 7.482809 -0.674969 0.93212 0 6.081267 -0.312284 1.980841 0 5.755329 -0.003853 -0.068604 0 5.746853 2.43995 0.844166 0 6.051543 0.984102 0.033944 0 3.877313 5.026798 -1.233715 0 2.245386 7.193384 2.08317 0 4.054511 3.358723 2.703869 0 3.467775 2.337449 -2.382561 0 6.735519 2.993024 -5.075281 0 7.346184 3.282702 -0.841806 Gaussian 09 25-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) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.0316999999999 AuxInfo=1/0/N:28,32,17,25,15,16,23,24,2,4,13,14,21,22,3,7,12,20,5,9,11,36/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4,22.4/rA:44nHC3C3C3C3HC3HC3HB4C3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHN4HHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s12;s12;s13;s14;s15s16;s15;s16;s11;s20;s20;s21;s22;s23s24;s23;s24;;s28;s28;s28;;s32;s32;s32;s9s28s32;s11;s36;s13;s17;s14;s21;s25;s22;/rC:.5039,.4072,.4423;1.5793,.3102,.338;2.3787,1.4478,.3332;2.1471,-.9542,.2102;3.7711,1.3804,.1966;1.9168,2.4242,.4394;3.5245,-1.0707,.0792;1.5264,-1.8423,.2129;4.2829,.0898,.0757;3.9815,-2.0498,-.0206;4.768,2.6776,.1067;4.0575,4.0226,.6584;3.6688,5.0818,-.1689;3.7674,4.1583,2.0246;3.023,6.2118,.3313;3.1241,5.2781,2.5384;2.7461,6.3153,1.6889;2.7376,7.014,-.3425;2.9183,5.3466,3.6024;5.3355,2.7972,-1.4184;4.5164,2.5801,-2.5364;6.6784,3.0984,-1.6803;5.0049,2.6522,-3.8373;7.1848,3.1683,-2.9763;6.3479,2.9411,-4.0634;4.3393,2.4793,-4.6774;8.2325,3.4022,-3.1383;6.1844,-.4812,-1.4112;5.7146,.1503,-2.1628;7.2687,-.4007,-1.4802;5.8744,-1.5185,-1.5312;6.4015,-.7541,1.0392;6.098,-1.7983,.9932;7.4828,-.675,.9321;6.0813,-.3123,1.9808;5.7553,-.0039,-.0686;5.7469,2.44,.8442;6.0515,.9841,.0339;3.8773,5.0268,-1.2337;2.2454,7.1934,2.0832;4.0545,3.3587,2.7039;3.4678,2.3374,-2.3826;6.7355,2.993,-5.0753;7.3462,3.2827,-.8418; NProcShared=3 Mem=12GB OldChk=Benzo_Me_Ph-H2_ESP.chk Chk=Benzo_Me_Ph-H2_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,29=2,38=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,53=13/2 6/28=1,40=1,87=20/1,7 99/5=1,9=1/99 Benzo_Me_Ph-H2 NBO Structure from the checkpoint file: "Benzo_Me_Ph-H2_NBO.chk" Charge = 0 Multiplicity = 1 Z-Matrix found in file. H,0,0.503906,0.407175,0.442329 C,0,1.579338,0.310186,0.338033 C,0,2.378688,1.447751,0.333188 C,0,2.14714,-0.954162,0.21016 C,0,3.771086,1.380408,0.196602 H,0,1.916799,2.424175,0.439427 C,0,3.524491,-1.070674,0.079212 H,0,1.526351,-1.842335,0.212878 C,0,4.282915,0.089757,0.07566 H,0,3.981515,-2.049827,-0.020553 B,0,4.768004,2.6776,0.106681 C,0,4.057524,4.022565,0.658445 C,0,3.668776,5.081787,-0.168948 C,0,3.767408,4.158294,2.024569 C,0,3.022984,6.211756,0.331309 C,0,3.124117,5.278096,2.538435 C,0,2.746137,6.315264,1.688897 H,0,2.737601,7.013974,-0.342467 H,0,2.918268,5.346555,3.602383 C,0,5.33553,2.797194,-1.418361 C,0,4.516416,2.580102,-2.536415 C,0,6.678364,3.098424,-1.680291 C,0,5.00489,2.652168,-3.837325 C,0,7.184777,3.168345,-2.97627 C,0,6.347929,2.941109,-4.063356 H,0,4.33932,2.479284,-4.677372 H,0,8.232515,3.402246,-3.138267 C,0,6.184421,-0.481166,-1.411168 H,0,5.7146,0.15032,-2.162791 H,0,7.268668,-0.400747,-1.480154 H,0,5.874425,-1.518492,-1.531191 C,0,6.401492,-0.754126,1.039176 H,0,6.097985,-1.798338,0.993189 H,0,7.482809,-0.674969,0.93212 H,0,6.081267,-0.312284,1.980841 N,0,5.755329,-0.003853,-0.068604 H,0,5.746853,2.43995,0.844166 H,0,6.051543,0.984102,0.033944 H,0,3.877313,5.026798,-1.233715 H,0,2.245386,7.193384,2.08317 H,0,4.054511,3.358723,2.703869 H,0,3.467775,2.337449,-2.382561 H,0,6.735519,2.993024,-5.075281 H,0,7.346184,3.282702,-0.841806 Recover connectivity data from disk. (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 7 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 44 44 44 1.00e+00 60 F 0.000000 1.084822 0.000000 2.146979 1.390337 0.000000 2.146476 1.391879 2.416182 0.000000 3.417898 2.443182 1.400701 2.843871 0.000000 2.462634 2.143154 1.085372 3.393933 2.141680 0.000000 3.382281 2.399455 2.778459 1.388459 2.466251 3.863729 0.000000 2.481600 2.156807 3.400826 1.083622 3.927489 4.290324 2.146134 0.000000 3.810001 2.725208 2.352987 2.381049 1.393691 3.343701 1.386297 3.369043 0.000000 4.283093 3.386547 3.863579 2.149103 3.443537 4.948871 1.085156 2.474949 2.162850 0.000000 4.842522 3.978161 2.696788 4.479881 1.638487 2.881721 3.949258 5.563219 2.633098 4.794092 0.000000 5.074047 4.475023 3.090946 5.349611 2.697469 2.680583 5.153709 6.403313 3.982137 6.110709 1.618072 0.000000 5.678209 5.233637 3.888790 6.236327 3.720793 3.240748 6.159154 7.258047 5.035610 7.140010 2.657892 1.399162 0.000000 5.217741 4.737087 3.483727 5.661674 3.325376 2.990752 5.584400 6.656734 4.540593 6.539811 2.621439 1.403169 2.382034 0.000000 6.328605 6.075581 4.807376 7.220260 4.890780 3.947291 7.304030 8.192821 6.255530 8.324442 3.947887 2.443327 1.394322 2.763694 0.000000 5.914815 5.648738 4.482223 6.724313 4.592899 3.742769 6.820188 7.659087 5.858919 7.809098 3.921527 2.445806 2.768594 1.389906 2.398615 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0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 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|22 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|23 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|24 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|25 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|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 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|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 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|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 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|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27241 0.49427 0.02673 -0.04860 0.01431 0.00427 0.00569 1.10443 0.88467 0.23235 0.23956 0.16525 0.75623 0.52326 0.53405 0.42453 0.45829 0.24853 0.14875 0.36383 -0.00136 0.05466 -0.04986 0.02477 0.00377 0.00388 0.01134 0.02325 0.01672 1.10444 0.88464 0.23595 0.23428 0.16582 0.75625 0.52697 0.52791 0.42310 0.46540 0.20153 0.23818 0.37060 -0.17299 0.01307 0.11200 0.00442 0.00374 0.00826 0.00528 0.01893 0.02292 1.10439 0.88471 0.23310 0.23511 0.17153 0.75278 0.52449 0.52737 0.43869 0.45345 0.18943 0.23314 0.36881 0.29897 -0.00264 0.07435 0.01458 0.00400 0.00880 0.00611 0.01796 0.02159 1.10458 0.88456 0.23742 0.23754 0.14832 0.76250 0.53450 0.54185 0.38389 0.47288 0.22306 0.21732 0.33189 -0.09471 0.02688 0.18024 -0.05655 0.00387 0.00947 0.00957 0.02015 0.01603 0.27222 0.47976 0.01965 -0.04447 0.00565 0.01363 0.00551 1.10436 0.88465 0.23851 0.23022 0.17441 0.75131 0.53177 0.51596 0.44319 0.44053 0.19290 0.20512 0.37888 -0.05714 0.00393 0.03179 0.04803 0.00398 0.01089 0.00601 0.01542 0.02129 0.27225 0.49323 0.02379 -0.04426 0.00766 0.01103 0.00602 1.10448 0.88457 0.17792 0.25445 0.19725 0.75230 0.44165 0.55155 0.49133 0.43582 0.07213 0.19032 0.40056 -0.11171 0.22952 -0.16577 -0.07407 0.00601 0.00786 0.01293 0.03623 0.02338 0.27198 0.49084 0.04064 -0.04348 0.00613 0.01291 0.00623 1.13183 0.85473 0.16389 0.16811 0.16664 0.59197 0.37326 0.38701 0.37356 0.19403 0.18468 0.14478 0.09602 0.02315 -0.00611 0.11174 0.26487 0.02354 0.02303 0.01791 0.01770 0.02728 1.10455 0.88461 0.16890 0.22570 0.22941 0.75757 0.42187 0.52420 0.52205 0.49543 0.34727 0.28025 0.18616 0.04296 0.02125 0.13385 -0.09883 0.01646 0.01129 0.01676 0.00770 0.00713 1.10443 0.88466 0.18178 0.22476 0.22979 0.75396 0.44806 0.50973 0.51914 0.46818 0.33764 0.19238 0.26901 -0.18999 0.01224 -0.02691 0.05535 0.01881 0.00644 0.01371 0.01016 0.01008 1.10443 0.88468 0.18281 0.21857 0.23483 0.75441 0.45018 0.50174 0.52512 0.46977 0.33442 0.24276 0.21806 -0.23194 0.07142 -0.00318 -0.02392 0.01297 0.01058 0.02205 0.00734 0.00656 1.10441 0.88470 0.18260 0.22084 0.23437 0.75401 0.45079 0.50514 0.52562 0.45355 0.33836 0.25679 0.19294 -0.11707 0.01885 0.06938 0.02125 0.01373 0.01114 0.02011 0.00768 0.00637 1.10441 0.88470 0.18318 0.22640 0.22846 0.75397 0.45211 0.51484 0.51535 0.44867 0.33314 0.19884 0.25379 0.00056 0.04430 -0.02410 0.07888 0.01718 0.00689 0.01418 0.01078 0.01001 1.10439 0.88473 0.18351 0.21950 0.23671 0.75215 0.45385 0.50351 0.52993 0.45413 0.35474 0.26186 0.17068 0.35748 0.04186 0.04624 -0.03738 0.01610 0.01184 0.01781 0.00539 0.00734 0.27312 0.49655 0.03946 -0.05689 0.00623 0.00996 0.00810 0.27313 0.49704 0.04000 -0.05206 0.00595 0.00463 0.01374 1.10456 0.88457 0.22700 0.15430 0.24321 0.75358 0.51425 0.39011 0.55217 0.51621 0.22784 0.36773 0.26899 -0.46605 -0.07242 -0.02905 -0.17868 0.01395 0.01882 0.00851 0.00862 0.00940 1.10443 0.88462 0.22731 0.17097 0.23863 0.75220 0.51445 0.43027 0.52872 0.47788 0.27845 0.37136 0.13644 -0.17859 0.10020 -0.00329 0.15631 0.02068 0.01627 0.01049 0.00752 0.00459 1.10444 0.88464 0.23325 0.17105 0.23184 0.75349 0.52227 0.43025 0.52152 0.47278 0.21641 0.37397 0.19989 -0.17142 0.04774 0.03338 0.23289 0.01333 0.02497 0.00737 0.00685 0.00704 1.10442 0.88467 0.23251 0.16992 0.23536 0.75324 0.52326 0.43124 0.52536 0.46463 0.20270 0.36942 0.22011 0.00134 0.01685 0.04084 0.09611 0.01348 0.02232 0.00758 0.00734 0.00831 1.10442 0.88466 0.22755 0.16993 0.24032 0.75329 0.51411 0.43103 0.53510 0.46358 0.26732 0.37036 0.15401 0.08294 0.11581 0.03093 -0.01374 0.01831 0.01700 0.01184 0.00744 0.00435 1.10439 0.88470 0.23470 0.17327 0.23157 0.75172 0.52719 0.43848 0.51990 0.45592 0.17576 0.37258 0.23640 0.25194 -0.07622 0.02008 0.03278 0.01592 0.01905 0.00519 0.00849 0.00975 0.27288 0.49421 0.03576 -0.05794 0.00806 0.00599 0.01018 0.27295 0.49437 0.03586 -0.05045 0.01352 0.00626 0.00446 1.10439 0.88476 0.22795 0.22686 0.18201 0.74223 0.53674 0.53633 0.45328 0.52579 0.33768 0.32269 0.17372 0.09553 0.04590 0.00875 -0.04758 0.01684 0.00918 0.01193 0.01340 0.00503 0.26858 0.45553 -0.00044 0.04063 0.00636 0.00852 0.00829 0.27130 0.47263 0.01357 -0.01431 0.01350 0.00482 0.00327 0.27199 0.46918 0.01959 0.00028 0.00545 0.01259 0.00344 1.10438 0.88480 0.22082 0.21714 0.19940 0.74086 0.52426 0.51807 0.48557 0.52232 0.30425 0.29107 0.22974 0.07937 0.02443 -0.02912 -0.03531 0.01363 0.00960 0.01253 0.01444 0.00636 0.27184 0.47011 0.02083 0.00638 0.00520 0.01287 0.00379 0.27110 0.47463 0.01440 0.00117 0.01357 0.00445 0.00366 0.27002 0.46815 -0.00336 -0.00651 0.00505 0.00563 0.01098 1.09541 0.89598 0.25921 0.27586 0.25063 0.86014 0.60908 0.62967 0.59462 0.66476 0.38680 0.42679 0.37203 -0.46360 0.00747 -0.01520 -0.06397 0.00934 0.00895 0.00585 0.00859 0.00542 0.25963 0.53964 0.32431 -0.09844 0.00481 0.00225 0.00430 0.25388 0.36909 0.02102 0.06859 0.00833 0.02965 0.00758 0.27353 0.48714 0.05115 -0.02850 0.00591 0.00464 0.01433 0.27300 0.49701 0.04096 -0.02398 0.00783 0.01111 0.00557 0.27393 0.49593 0.05475 -0.08055 0.00616 0.01003 0.00785 0.27350 0.48605 0.03578 -0.02425 0.01376 0.00600 0.00451 0.27277 0.49475 0.03548 -0.03107 0.00557 0.00594 0.01289 0.27345 0.48902 0.04585 -0.05077 0.00767 0.00595 0.01050 Mulliken charges: 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 H C C C C H C H C H B C C C C C C H H C C C C C C H H C H H H C H H H N H H H H H H H H 0.230919 -0.170879 -0.150703 -0.560737 -0.195263 0.248048 -0.176027 0.230281 0.081302 0.214750 -0.333604 -0.306512 -0.033418 0.006359 -0.155566 -0.256539 -0.576387 0.223475 0.217576 0.482383 -0.249935 -0.317919 -0.331010 -0.390545 -0.393552 0.230868 0.223021 -0.413405 0.212533 0.235217 0.217480 -0.338603 0.208972 0.217019 0.250041 0.176189 -0.036508 0.241849 0.191784 0.188503 0.231900 0.204649 0.203661 0.218331 0.00000 alpha 73 74 75 76 77 78 79 80 81 82 O O O O O V V V V V -0.324043 -0.319707 -0.307249 -0.304478 -0.290768 0.030241 0.040527 0.043723 0.045922 0.047947 1.148753 1.169516 1.115669 1.206465 1.143319 0.169445 1.184085 0.151772 0.162083 0.325072 8.510470220058D+02 3.4837 -9.8626 -0.3628 10.4661 -89.9749 -161.3335 -131.6104 -47.9909 -0.7481 -2.6389 37.6646 -33.6939 -3.9708 -47.9909 -0.7481 -2.6389 -1373.2503 -1058.0785 142.9134 -733.7594 -544.7513 47.2951 -574.3349 -303.5995 39.8895 -15.0356 -14601.2055 -9084.3097 -2613.2667 -4974.3363 1234.1464 -4656.0211 133.7406 1227.4723 168.5733 -5127.1204 -3325.8736 -1908.8132 -55.2153 357.2997 -1296.5025 GINC-INSTRUMENT5 MEDEA 2021-05-25T00:00:00.000 0 Benzo_Me_Ph-H2 NBO 0 1 Version=AM64L-G09RevD.01 HF=-854.8968494 RMSD=2.734e-09 Dipole=1.370589,-3.8802422,-0.1427238 Quadrupole=28.0027391,-25.050569,-2.9521701,-35.6800324,-0.55616,-1.9619572 PG=C01 [X(C20H22B1N1)] 0 0.503906 0.407175 0.442329 0 1.579338 0.310186 0.338033 0 2.378688 1.447751 0.333188 0 2.14714 -0.954162 0.21016 0 3.771086 1.380408 0.196602 0 1.916799 2.424175 0.439427 0 3.524491 -1.070674 0.079212 0 1.526351 -1.842335 0.212878 0 4.282915 0.089757 0.07566 0 3.981515 -2.049827 -0.020553 0 4.768004 2.6776 0.106681 0 4.057524 4.022565 0.658445 0 3.668776 5.081787 -0.168948 0 3.767408 4.158294 2.024569 0 3.022984 6.211756 0.331309 0 3.124117 5.278096 2.538435 0 2.746137 6.315264 1.688897 0 2.737601 7.013974 -0.342467 0 2.918268 5.346555 3.602383 0 5.33553 2.797194 -1.418361 0 4.516416 2.580102 -2.536415 0 6.678364 3.098424 -1.680291 0 5.00489 2.652168 -3.837325 0 7.184777 3.168345 -2.97627 0 6.347929 2.941109 -4.063356 0 4.33932 2.479284 -4.677372 0 8.232515 3.402246 -3.138267 0 6.184421 -0.481166 -1.411168 0 5.7146 0.15032 -2.162791 0 7.268668 -0.400747 -1.480154 0 5.874425 -1.518492 -1.531191 0 6.401492 -0.754126 1.039176 0 6.097985 -1.798338 0.993189 0 7.482809 -0.674969 0.93212 0 6.081267 -0.312284 1.980841 0 5.755329 -0.003853 -0.068604 0 5.746853 2.43995 0.844166 0 6.051543 0.984102 0.033944 0 3.877313 5.026798 -1.233715 0 2.245386 7.193384 2.08317 0 4.054511 3.358723 2.703869 0 3.467775 2.337449 -2.382561 0 6.735519 2.993024 -5.075281 0 7.346184 3.282702 -0.841806 Gaussian 16 GINC-IRENE3816 ZOUBRITL Me_Ph-H2 DZ ES64L-G16RevC.01 14-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) 265.0316999999999 0 1 AuxInfo=1/0/N:28,32,17,25,15,16,23,24,2,4,13,14,21,22,3,7,12,20,5,9,11,36/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4,22.4/rA:44nHC3C3C3C3HC3HC3HB4C3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHN4HHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s12;s12;s13;s14;s15s16;s15;s16;s11;s20;s20;s21;s22;s23s24;s23;s24;;s28;s28;s28;;s32;s32;s32;s9s28s32;s11;s36;s13;s17;s14;s21;s25;s22;/rC:.4145,.3863,.6285;1.4806,.298,.4479;2.2575,1.4414,.3203;2.0589,-.9656,.3445;3.6359,1.386,.0768;1.7909,2.4184,.4053;3.426,-1.0706,.1308;1.4545,-1.86,.4385;4.1627,.0987,.0091;3.8942,-2.0474,.0632;4.6169,2.6863,-.0935;3.9758,4.0266,.5858;3.4766,5.1437,-.1176;3.9016,4.086,1.9998;2.946,6.2429,.5659;3.3628,5.1946,2.6512;2.88,6.2942,1.9509;2.5671,7.0848,-.0094;3.3182,5.2,3.7383;5.2907,2.7895,-1.5946;4.729,2.2941,-2.7922;6.5744,3.3813,-1.6979;5.4422,2.3447,-3.9941;7.2588,3.4199,-2.9118;6.7148,2.8924,-4.0781;4.9764,1.957,-4.8977;8.241,3.8863,-2.9509;6.043,-.6512,-1.4453;5.5588,-.1393,-2.274;7.1249,-.5679,-1.5442;5.7483,-1.6991,-1.4126;6.3192,-.5339,1.0141;6.0188,-1.57,1.1603;7.3962,-.4722,.8613;6.0242,.0674,1.8726;5.6303,.0144,-.1833;5.5833,2.4008,.6295;5.9012,1.0137,-.238;3.478,5.2035,-1.1859;2.4906,7.1502,2.4615;4.2604,3.2882,2.616;3.7394,1.8913,-2.8496;7.2418,2.9451,-5.0078;7.0426,3.8394,-.8518; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_Ph-H2.log NProcShared=64 Mem=60GB Chk=Me_Ph-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 Me_Ph-H2 DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 20 20 21 21 22 22 23 23 24 24 25 28 28 28 28 32 32 32 32 36 2 3 4 5 6 7 8 9 11 9 10 36 12 20 37 13 14 15 39 16 41 17 18 17 19 40 21 22 23 42 24 44 25 26 25 27 43 29 30 31 36 33 34 35 36 38 1.0849 1.3882 1.3935 1.4009 1.086 1.3876 1.0836 1.3925 1.6378 1.3873 1.0854 1.4826 1.6336 1.6486 1.2403 1.4113 1.4172 1.3989 1.07 1.3942 1.07 1.3875 1.0878 1.3902 1.088 1.07 1.4125 1.4174 1.3985 1.07 1.394 1.07 1.388 1.088 1.3909 1.088 1.07 1.0878 1.0896 1.089 1.4852 1.0887 1.0896 1.0888 1.4862 1.0368 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|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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 20 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 11 11 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 29 29 29 30 30 31 33 33 33 34 34 35 9 9 9 28 28 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 36 36 12 20 37 20 37 37 13 14 14 15 39 39 16 41 41 17 18 18 17 19 19 16 40 40 21 22 22 23 42 42 24 44 44 25 26 26 25 27 27 24 43 43 30 31 36 31 36 36 34 35 36 35 36 36 28 32 38 32 38 38 119.8814 119.5997 120.5189 122.276 119.5598 118.1636 119.268 120.7043 120.0251 114.6637 125.1705 120.154 118.22 120.1791 121.6008 125.027 115.6803 119.2821 111.908 112.904 102.9043 119.1873 104.6061 103.1067 125.5202 118.0232 116.4559 120.8403 122.775 116.3847 121.317 121.7243 116.9576 122.3298 118.8014 118.868 121.8567 119.1149 119.0284 117.1988 121.5423 121.2501 125.9838 117.5588 116.4096 120.8818 123.041 116.0506 121.3087 121.1645 117.5057 122.2635 118.8533 118.8744 121.8489 119.1042 119.0428 117.2272 121.5747 121.1504 109.6811 110.8071 108.2251 110.1834 108.5895 109.3002 110.2082 110.1839 109.3525 110.3107 108.9209 107.8143 114.2535 112.0396 102.1583 112.9841 108.333 106.0804 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|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|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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 20 20 37 37 5 5 12 12 37 37 11 11 14 14 11 11 13 13 12 12 39 39 12 12 41 41 13 13 18 18 14 14 19 19 11 11 22 22 11 11 21 21 20 20 42 42 20 20 44 44 21 21 26 26 22 22 27 27 29 29 29 30 30 30 31 31 31 33 33 33 34 34 34 35 35 35 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 36 36 36 36 36 36 12 12 12 12 12 12 20 20 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 36 7 36 12 20 37 12 20 37 5 36 5 36 28 32 38 28 32 38 13 14 13 14 13 14 21 22 21 22 21 22 15 39 15 39 16 41 16 41 17 18 17 18 17 19 17 19 16 40 16 40 15 40 15 40 23 42 23 42 24 44 24 44 25 26 25 26 25 27 25 27 24 43 24 43 23 43 23 43 9 32 38 9 32 38 9 32 38 9 28 38 9 28 38 9 28 38 -179.5125 0.1771 0.418 -179.8924 -179.1693 0.2515 0.9 -179.6791 -1.5905 179.6631 178.7158 -0.0306 -0.9103 179.057 179.6648 -0.3679 1.6068 -177.1952 -179.5783 1.6197 21.4632 -116.313 133.2394 -157.2193 65.0045 -45.4431 -0.3928 178.3693 179.6403 -1.5975 -117.7597 112.1171 -1.0178 63.3651 -66.7582 -179.8931 -109.464 70.2168 25.3763 -154.9429 139.8317 -40.4875 28.1703 -149.2158 -106.254 76.3599 138.4921 -38.894 179.9402 0.0156 0.2549 -179.6696 -179.7567 0.634 -0.0469 -179.6562 -0.1096 -179.7852 179.8196 0.1439 -0.3212 179.6597 179.306 -0.7131 -0.2494 178.683 179.426 -1.6415 0.4617 -178.4741 -179.5192 1.545 -174.8391 7.1108 2.5736 -175.4765 175.2174 -6.4923 -2.4211 175.8691 -0.8668 -179.776 177.3139 -1.5953 0.5331 179.7893 -177.8175 1.4388 -1.1008 -178.6164 177.8082 0.2926 1.2635 178.7903 -177.9932 -0.4663 54.9767 -175.3685 -58.1424 173.9782 -56.3669 60.8591 -65.7914 63.8635 -178.9104 65.6364 -65.1379 176.3176 -173.871 55.3546 -63.1899 -54.1638 175.0619 56.5174 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|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|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|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 18 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00282 0.00400 0.00538 0.00568 0.01067 0.01335 0.01416 0.01569 0.01914 0.01950 0.02016 0.02024 0.02069 0.02086 0.02097 0.02123 0.02153 0.02175 0.02184 0.02185 0.02197 0.02202 0.02203 0.02213 0.02218 0.02222 0.02232 0.02246 0.02273 0.02311 0.02456 0.03276 0.03830 0.04565 0.05090 0.05993 0.06048 0.06080 0.06105 0.06133 0.06248 0.06728 0.14659 0.15300 0.15836 0.15961 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16006 0.16010 0.16014 0.16026 0.16065 0.16119 0.16212 0.16975 0.17859 0.18620 0.19202 0.20587 0.21165 0.21334 0.21777 0.21992 0.22005 0.22008 0.22014 0.22347 0.22703 0.23271 0.23544 0.23757 0.24417 0.24963 0.27856 0.33773 0.33963 0.34719 0.34857 0.34866 0.34933 0.34951 0.34976 0.35042 0.35048 0.35050 0.35061 0.35081 0.35302 0.35356 0.35413 0.35560 0.37209 0.37229 0.37234 0.37247 0.37256 0.37474 0.38726 0.40112 0.40679 0.41008 0.41632 0.42545 0.43450 0.44045 0.44213 0.45462 0.46096 0.46194 0.46238 0.46279 0.46513 0.46853 0.47327 0.47531 0.47935 0.76186 -6.19746200e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.05229 2.63154 2.63406 2.64975 2.05300 2.62788 2.05004 2.63866 3.10007 2.62413 2.05338 2.80348 3.05927 3.08677 2.36234 2.64786 2.65512 2.63712 2.05543 2.63010 2.05789 2.62955 2.05440 2.63529 2.05446 2.05305 2.65622 2.65167 2.63337 2.05707 2.63606 2.05788 2.63498 2.05391 2.63085 2.05405 2.05250 2.05862 2.06030 2.06018 2.81394 2.05893 2.06071 2.05839 2.80911 1.96269 2.09096 2.08788 2.10434 2.13330 2.08624 2.06364 2.08286 2.10660 2.09373 1.99990 2.18307 2.09938 2.06097 2.09861 2.12360 2.18500 2.01439 2.08379 1.95200 1.89622 1.86262 1.99665 1.88261 1.86710 2.15201 2.09971 2.03109 2.13031 2.07802 2.07485 2.13433 2.07261 2.07624 2.09766 2.09203 2.09349 2.09379 2.09531 2.09408 2.07918 2.10261 2.10139 2.12921 2.12365 2.02976 2.13209 2.07420 2.07681 2.13405 2.07072 2.07841 2.09542 2.09446 2.09330 2.09427 2.09491 2.09400 2.08070 2.10080 2.10168 1.92065 1.93276 1.88673 1.92590 1.89854 1.89837 1.91874 1.92227 1.90987 1.92576 1.89924 1.88748 1.97312 1.97556 1.78532 1.96792 1.88794 1.85853 -3.13841 0.00782 0.00288 -3.13408 -3.14124 -0.00004 0.00065 -3.14132 -0.00327 3.09422 3.13374 -0.05195 -0.00342 -3.14045 3.13856 0.00153 0.00033 3.13676 -3.09947 0.03696 0.30203 -1.91846 2.35704 -2.88601 1.17669 -0.83100 0.00300 -3.13324 3.13997 0.00372 -1.94480 2.07363 0.08113 1.19196 -1.07280 -3.06530 -1.91907 1.19225 0.24615 -2.92572 2.32112 -0.85075 0.74408 -2.35987 -1.45063 1.72861 2.74885 -0.35510 3.11182 -0.03438 -0.00060 3.13638 -3.11191 0.02845 0.00144 -3.14138 -0.00036 3.13951 -3.13735 0.00251 -0.00132 -3.13989 3.14151 0.00294 0.00053 3.13980 -3.13934 -0.00006 0.00028 -3.13899 3.13886 -0.00042 -3.10043 0.02666 0.00543 3.13252 3.09550 -0.04194 -0.01049 3.13526 0.00526 3.14107 -3.12181 0.01400 0.00484 -3.13625 -3.14092 0.00117 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0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 0.00002 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 0.00003 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 -0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 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 0.00001 -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 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00005 0.00002 0.00002 0.00006 0.00003 0.00003 -0.00000 0.00001 -0.00001 0.00001 0.00011 0.00013 0.00013 0.00010 0.00012 0.00011 -0.00008 -0.00007 -0.00005 -0.00004 -0.00005 -0.00005 0.00000 -0.00001 -0.00002 -0.00003 -0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -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 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 0.00003 0.00004 0.00003 0.00002 0.00003 0.00002 0.00002 0.00004 0.00002 2.05229 2.63154 2.63406 2.64975 2.05300 2.62788 2.05004 2.63866 3.10008 2.62413 2.05338 2.80348 3.05927 3.08675 2.36236 2.64786 2.65512 2.63712 2.05543 2.63010 2.05789 2.62954 2.05440 2.63529 2.05446 2.05305 2.65622 2.65167 2.63338 2.05707 2.63606 2.05788 2.63498 2.05391 2.63085 2.05405 2.05250 2.05862 2.06030 2.06018 2.81394 2.05894 2.06071 2.05839 2.80910 1.96270 2.09096 2.08788 2.10434 2.13330 2.08624 2.06364 2.08285 2.10660 2.09373 1.99990 2.18305 2.09939 2.06097 2.09861 2.12360 2.18500 2.01439 2.08379 1.95199 1.89624 1.86262 1.99667 1.88260 1.86709 2.15200 2.09972 2.03109 2.13031 2.07802 2.07485 2.13433 2.07261 2.07624 2.09766 2.09203 2.09349 2.09379 2.09532 2.09408 2.07919 2.10261 2.10139 2.12922 2.12364 2.02976 2.13209 2.07420 2.07681 2.13405 2.07072 2.07841 2.09542 2.09446 2.09330 2.09427 2.09491 2.09401 2.08070 2.10080 2.10168 1.92065 1.93275 1.88674 1.92590 1.89854 1.89835 1.91873 1.92227 1.90987 1.92575 1.89924 1.88749 1.97311 1.97558 1.78531 1.96791 1.88796 1.85853 -3.13841 0.00782 0.00288 -3.13407 -3.14124 -0.00004 0.00065 -3.14133 -0.00328 3.09422 3.13373 -0.05195 -0.00341 -3.14045 3.13856 0.00153 0.00033 3.13675 -3.09947 0.03695 0.30208 -1.91844 2.35706 -2.88595 1.17672 -0.83097 0.00300 -3.13323 3.13996 0.00373 -1.94468 2.07376 0.08126 1.19206 -1.07268 -3.06519 -1.91915 1.19218 0.24610 -2.92576 2.32106 -0.85080 0.74408 -2.35989 -1.45065 1.72858 2.74885 -0.35512 3.11182 -0.03437 -0.00060 3.13639 -3.11191 0.02844 0.00145 -3.14138 -0.00036 3.13950 -3.13737 0.00249 -0.00132 -3.13989 3.14151 0.00294 0.00053 3.13980 -3.13933 -0.00006 0.00029 -3.13899 3.13886 -0.00041 -3.10043 0.02666 0.00545 3.13253 3.09550 -0.04193 -0.01049 3.13526 0.00525 3.14106 -3.12182 0.01399 0.00483 -3.13625 -3.14093 0.00117 -0.01117 3.13315 3.13620 -0.00267 0.00628 -3.13804 -3.13582 0.00305 0.91836 -3.09619 -1.04565 3.00359 -1.01097 1.03957 -1.18128 1.08735 3.13789 1.16780 -1.09958 3.11579 -3.01850 0.99731 -1.07051 -0.92632 3.08949 1.02167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000397 0.000065 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.257405e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 20 20 21 21 22 22 23 23 24 24 25 28 28 28 28 32 32 32 32 36 2 3 4 5 6 7 8 9 11 9 10 36 12 20 37 13 14 15 39 16 41 17 18 17 19 40 21 22 23 42 24 44 25 26 25 27 43 29 30 31 36 33 34 35 36 38 1.086 1.3925 1.3939 1.4022 1.0864 1.3906 1.0848 1.3963 1.6405 1.3886 1.0866 1.4835 1.6189 1.6334 1.2501 1.4012 1.405 1.3955 1.0877 1.3918 1.089 1.3915 1.0871 1.3945 1.0872 1.0864 1.4056 1.4032 1.3935 1.0886 1.3949 1.089 1.3944 1.0869 1.3922 1.087 1.0861 1.0894 1.0903 1.0902 1.4891 1.0895 1.0905 1.0893 1.4865 1.0386 -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|-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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 20 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 11 11 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 29 29 29 30 30 31 33 33 33 34 34 35 9 9 9 28 28 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 36 36 12 20 37 20 37 37 13 14 14 15 39 39 16 41 41 17 18 18 17 19 19 16 40 40 21 22 22 23 42 42 24 44 44 25 26 26 25 27 27 24 43 43 30 31 36 31 36 36 34 35 36 35 36 36 28 32 38 32 38 38 119.8031 119.6269 120.57 122.229 119.5326 118.2379 119.3388 120.6993 119.9619 114.5859 125.0805 120.2855 118.0846 120.2413 121.6736 125.1911 115.416 119.3922 111.8414 108.6454 106.7205 114.3998 107.8658 106.977 123.3013 120.3046 116.3729 122.0575 119.062 118.8799 122.2883 118.752 118.9596 120.1873 119.8645 119.9482 119.9653 120.0526 119.9819 119.1285 120.4707 120.4006 121.9947 121.676 116.2967 122.1598 118.8426 118.9925 122.272 118.6438 119.0839 120.0587 120.0035 119.937 119.993 120.0294 119.9776 119.2155 120.3672 120.4172 110.0454 110.7387 108.1018 110.3458 108.7782 108.7684 109.9355 110.1382 109.4276 110.3378 108.8185 108.1447 113.0513 113.1911 102.2914 112.7538 108.1711 106.486 -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|-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|-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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 20 20 37 37 5 5 12 12 37 37 11 11 14 14 11 11 13 13 12 12 39 39 12 12 41 41 13 13 18 18 14 14 19 19 11 11 22 22 11 11 21 21 20 20 42 42 20 20 44 44 21 21 26 26 22 22 27 27 29 29 29 30 30 30 31 31 31 33 33 33 34 34 34 35 35 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 36 36 36 36 36 36 12 12 12 12 12 12 20 20 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 36 7 36 12 20 37 12 20 37 5 36 5 36 28 32 38 28 32 38 13 14 13 14 13 14 21 22 21 22 21 22 15 39 15 39 16 41 16 41 17 18 17 18 17 19 17 19 16 40 16 40 15 40 15 40 23 42 23 42 24 44 24 44 25 26 25 26 25 27 25 27 24 43 24 43 23 43 23 43 9 32 38 9 32 38 9 32 38 9 28 38 9 28 38 9 28 -179.8175 0.4481 0.165 -179.5695 -179.98 -0.0022 0.0375 -179.9847 -0.1876 177.2856 179.5502 -2.9767 -0.1957 -179.9346 179.8264 0.0875 0.0187 179.7232 -177.5867 2.1178 17.3051 -109.9195 135.0483 -165.3559 67.4195 -47.6127 0.172 -179.5217 179.907 0.2133 -111.4287 118.8102 4.6486 68.2942 -61.467 -175.6286 -109.9546 68.3109 14.1032 -167.6314 132.9902 -48.7444 42.6324 -135.2108 -83.115 99.0418 157.4976 -20.3456 178.2939 -1.97 -0.0347 179.7015 -178.2992 1.6301 0.0828 -179.988 -0.0206 179.8804 -179.7572 0.1438 -0.0754 -179.9024 179.9955 0.1685 0.0303 179.8975 -179.8707 -0.0035 0.0163 -179.851 179.8435 -0.0238 -177.6414 1.5277 0.3113 179.4804 177.359 -2.4032 -0.6008 179.6371 0.3012 179.9699 -178.8667 0.802 0.2771 -179.6938 -179.9617 0.0673 -0.6399 179.5163 179.6912 -0.1525 0.3593 -179.797 -179.6697 0.174 52.621 -177.396 -59.9093 172.0949 -57.922 59.5647 -67.6803 62.3027 179.7894 66.9084 -63.0034 178.5202 -172.9485 57.1396 -61.3368 -53.0757 177.0125 -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|-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|-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|-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 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 7 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.0316999999999 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2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 36 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 37 H 1S 2S 3PX 3PY 3PZ 38 H 1S 2S 3PX 3PY 3PZ 39 H 1S 2S 3PX 3PY 3PZ 40 H 1S 2S 3PX 3PY 3PZ 41 H 1S 2S 3PX 3PY 3PZ 42 H 1S 2S 3PX 3PY 3PZ 43 H 1S 2S 3PX 3PY 3PZ 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ 0.53281 0.32339 0.00744 0.00188 0.00261 1.99656 0.68003 0.74487 0.75934 0.55110 0.49224 0.25065 0.17169 0.42303 0.00271 0.00240 0.00656 0.01338 0.01010 1.99658 0.67890 0.75204 0.75038 0.55174 0.53414 0.21759 0.25267 0.43031 0.00271 0.00484 0.00321 0.01110 0.01365 1.99650 0.67685 0.74324 0.75105 0.57074 0.50532 0.20584 0.24191 0.43246 0.00293 0.00513 0.00359 0.01076 0.01244 1.99705 0.68117 0.76208 0.76562 0.49831 0.53914 0.12816 0.15852 0.35845 0.00267 0.00554 0.00568 0.01189 0.00841 0.52889 0.33042 0.00269 0.00711 0.00256 1.99652 0.67648 0.75700 0.73782 0.57797 0.46692 0.21540 0.21215 0.43888 0.00285 0.00637 0.00365 0.00939 0.01244 0.53233 0.32195 0.00374 0.00568 0.00273 1.99662 0.67758 0.59640 0.80042 0.64696 0.44102 0.10274 0.16021 0.43920 0.00409 0.00493 0.00764 0.02116 0.01362 0.53013 0.33037 0.00284 0.00660 0.00287 1.99707 0.50729 0.53015 0.54437 0.53572 0.25386 0.18865 0.20285 0.16991 0.01230 0.01214 0.00789 0.00826 0.01473 1.99715 0.67655 0.56388 0.73260 0.73578 0.55006 0.32420 0.22292 0.11503 0.00914 0.00652 0.00927 0.00456 0.00405 1.99658 0.67612 0.59749 0.71849 0.73649 0.51804 0.39591 0.24139 0.27159 0.01135 0.00396 0.00832 0.00598 0.00598 1.99658 0.67583 0.60072 0.70371 0.74790 0.51850 0.39503 0.26701 0.23493 0.00792 0.00611 0.01304 0.00458 0.00412 1.99654 0.67673 0.60159 0.71015 0.74498 0.49271 0.39081 0.27122 0.20482 0.00825 0.00639 0.01168 0.00472 0.00403 1.99654 0.67649 0.60307 0.72237 0.73207 0.49199 0.38974 0.22914 0.24985 0.01020 0.00424 0.00854 0.00624 0.00590 1.99650 0.67516 0.60454 0.70697 0.75067 0.49647 0.40693 0.28319 0.19215 0.00937 0.00694 0.01034 0.00343 0.00476 0.53440 0.34547 0.00287 0.00505 0.00406 0.53442 0.34690 0.00275 0.00205 0.00718 1.99706 0.67212 0.73140 0.51135 0.78351 0.56174 0.13040 0.37225 0.19405 0.00770 0.01045 0.00485 0.00514 0.00551 1.99670 0.67451 0.73230 0.56387 0.75706 0.52771 0.27805 0.43117 0.18050 0.01190 0.00981 0.00610 0.00517 0.00270 1.99662 0.67488 0.74594 0.56411 0.74102 0.52415 0.23797 0.44091 0.22485 0.00814 0.01477 0.00414 0.00440 0.00433 1.99656 0.67711 0.74388 0.56185 0.74976 0.49568 0.20914 0.43340 0.22433 0.00832 0.01296 0.00433 0.00461 0.00496 1.99654 0.67712 0.73278 0.56235 0.76080 0.49422 0.25640 0.43287 0.17569 0.01046 0.01023 0.00677 0.00504 0.00257 1.99650 0.67552 0.74816 0.57209 0.74117 0.49855 0.19355 0.43571 0.25171 0.00965 0.01135 0.00300 0.00508 0.00569 0.53360 0.33729 0.00402 0.00272 0.00522 0.53374 0.33959 0.00715 0.00283 0.00199 1.99647 0.66086 0.74251 0.73971 0.60790 0.58823 0.34535 0.34137 0.17346 0.01209 0.00629 0.00807 0.00967 0.00351 0.51552 0.27732 0.00320 0.00437 0.00424 0.52567 0.29089 0.00715 0.00222 0.00161 0.52569 0.29657 0.00256 0.00677 0.00166 1.99642 0.65938 0.71833 0.71000 0.66401 0.58993 0.31496 0.30602 0.24605 0.00958 0.00674 0.00863 0.01063 0.00448 0.52499 0.28999 0.00240 0.00688 0.00175 0.52552 0.28709 0.00720 0.00203 0.00172 0.52225 0.26975 0.00234 0.00266 0.00594 1.99719 0.76728 0.83518 0.87203 0.81091 0.83137 0.44349 0.46663 0.40656 0.01158 0.01138 0.00712 0.01045 0.00675 0.51443 0.68432 0.00247 0.00106 0.00224 0.47360 0.14681 0.00445 0.01748 0.00415 0.53186 0.35884 0.00277 0.00210 0.00749 0.53408 0.34456 0.00377 0.00569 0.00261 0.53495 0.36275 0.00286 0.00515 0.00392 0.53194 0.34979 0.00728 0.00283 0.00205 0.53343 0.33709 0.00263 0.00271 0.00671 0.53271 0.35434 0.00378 0.00279 0.00546 Mulliken charges: 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 H C C C C H C H C H B C C C C C C H H C C C C C C H H C H H H C H H H N H H H H H H H H 0.131871 -0.104661 -0.199855 -0.158771 0.077302 0.128324 -0.113833 0.133579 0.087423 0.127197 0.014810 0.048282 -0.187687 -0.175973 -0.124617 -0.126379 -0.147421 0.108157 0.106697 0.012464 -0.177547 -0.186230 -0.126908 -0.123852 -0.147758 0.117154 0.114694 -0.235481 0.195359 0.172467 0.166739 -0.245161 0.173985 0.176451 0.197057 -0.477918 -0.204526 0.353506 0.096946 0.109284 0.090375 0.106118 0.117423 0.100914 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 73 74 75 76 77 78 79 80 81 82 O O O O O V V V V V -0.314723 -0.310188 -0.296904 -0.294508 -0.280874 0.056514 0.066015 0.078238 0.087984 0.099031 1.150766 1.171536 1.115333 1.204892 1.140848 1.338218 1.328214 1.285528 1.346386 1.324363 8.489581241176D+02 3.4103 -9.8279 -0.4998 10.4148 -87.3842 -158.3888 -128.2996 -47.6957 -1.8728 -2.4657 37.3067 -33.6979 -3.6087 -47.6957 -1.8728 -2.4657 -1336.9157 -1029.7644 136.2387 -720.4309 -534.1304 38.4754 -560.1315 -296.1961 39.8665 -13.3943 -14247.1320 -8817.1879 -2526.3791 -4853.0698 1162.6224 -4506.8679 126.0390 1191.6035 151.7910 -5020.9070 -3237.3848 -1854.0163 -44.1502 363.6853 -1260.8768 0 -854.7139865 3.798E-9 2.172E-6 27.7365838,-25.0535668,-2.683017,-35.46059,-1.3923925,-1.8331768 C01 [X(C20H22B1N1)] 1.3417331 -3.8665813 -0.1966555 0.000000424 0.000001232 0.000004808 0.000000237 0.000001893 0.000003337 0.000000750 0.000001329 0.000002966 0.000000693 0.000000142 0.000003540 0.000001008 -0.000003614 0.000000601 0.000000404 0.000001001 0.000002261 -0.000001811 -0.000000805 0.000003345 -0.000000351 0.000001103 0.000004906 0.000000681 0.000003376 0.000000969 0.000000075 0.000000762 0.000002241 0.000000345 0.000006077 -0.000008649 0.000001979 -0.000002034 0.000003567 0.000001535 0.000000717 -0.000002477 0.000001456 0.000003042 0.000000677 0.000001037 0.000000407 -0.000000296 0.000004049 0.000000297 -0.000000234 0.000002787 0.000001640 -0.000001972 0.000001354 0.000000649 -0.000000469 0.000004100 0.000002679 -0.000000175 -0.000002988 -0.000002606 0.000001253 -0.000000598 -0.000000679 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AuxInfo=1/0/N:28,32,17,25,15,16,23,24,2,4,13,14,21,22,3,7,12,20,5,9,11,36/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4,22.4/rA:44nHC3C3C3C3HC3HC3HB4C3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHN4HHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s12;s12;s13;s14;s15s16;s15;s16;s11;s20;s20;s21;s22;s23s24;s23;s24;;s28;s28;s28;;s32;s32;s32;s9s28s32;s11;s36;s13;s17;s14;s21;s25;s22;/rC:.5042,.3915,.4837;1.5802,.2999,.3681;2.3748,1.4434,.356;2.1536,-.9633,.2327;3.7677,1.3845,.2061;1.9109,2.4191,.4699;3.532,-1.0737,.0854;1.5366,-1.8555,.2416;4.284,.0937,.0757;3.9944,-2.0511,-.0223;4.7625,2.6861,.1187;4.0446,4.0305,.6648;3.6658,5.0925,-.1671;3.7364,4.1656,2.0289;3.0168,6.2249,.3266;3.0888,5.2878,2.5372;2.7244,6.3282,1.6831;2.7406,7.0291,-.3508;2.8694,5.355,3.5999;5.3399,2.8007,-1.405;4.5191,2.6053,-2.5291;6.6954,3.0566,-1.6619;5.0179,2.6547,-3.8294;7.2121,3.1036,-2.9568;6.3732,2.8984,-4.0487;4.3514,2.498,-4.6735;8.2696,3.2998,-3.1137;6.1644,-.449,-1.4467;5.6678,.183,-2.182;7.2463,-.3508,-1.5394;5.8665,-1.4906,-1.5688;6.426,-.7469,.9991;6.1312,-1.7945,.9468;7.5059,-.6579,.8766;6.1162,-.3172,1.9509;5.7558,.0104,-.0905;5.7382,2.4436,.8615;6.047,1.0015,.0171;3.8876,5.0358,-1.2304;2.2207,7.2085,2.0727;4.0136,3.3628,2.7106;3.4618,2.3954,-2.3773;6.7687,2.9302,-5.0598;7.3649,3.2198,-.8187; Gaussian 16 GINC-IRENE3816 ZOUBRITL Me_Ph-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.0316999999999 AuxInfo=1/0/N:28,32,17,25,15,16,23,24,2,4,13,14,21,22,3,7,12,20,5,9,11,36/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4,22.4/rA:44nHC3C3C3C3HC3HC3HB4C3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHN4HHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s12;s12;s13;s14;s15s16;s15;s16;s11;s20;s20;s21;s22;s23s24;s23;s24;;s28;s28;s28;;s32;s32;s32;s9s28s32;s11;s36;s13;s17;s14;s21;s25;s22;/rC:.5042,.3915,.4837;1.5802,.2999,.3681;2.3748,1.4434,.356;2.1536,-.9633,.2327;3.7677,1.3845,.2061;1.9109,2.4191,.4699;3.532,-1.0737,.0854;1.5366,-1.8555,.2416;4.284,.0937,.0756;3.9944,-2.0511,-.0223;4.7625,2.6861,.1187;4.0446,4.0305,.6648;3.6658,5.0925,-.1671;3.7364,4.1656,2.0289;3.0168,6.2249,.3266;3.0888,5.2878,2.5372;2.7244,6.3282,1.6831;2.7406,7.0291,-.3508;2.8694,5.355,3.5999;5.3399,2.8007,-1.405;4.5191,2.6053,-2.5291;6.6954,3.0566,-1.6619;5.0179,2.6547,-3.8294;7.2121,3.1036,-2.9568;6.3732,2.8984,-4.0487;4.3514,2.498,-4.6735;8.2696,3.2998,-3.1137;6.1644,-.449,-1.4467;5.6678,.183,-2.182;7.2463,-.3508,-1.5394;5.8665,-1.4906,-1.5688;6.426,-.7469,.9991;6.1312,-1.7945,.9468;7.5059,-.6579,.8766;6.1162,-.3172,1.9509;5.7558,.0104,-.0905;5.7382,2.4436,.8615;6.0469,1.0015,.0171;3.8876,5.0358,-1.2304;2.2207,7.2085,2.0727;4.0136,3.3628,2.7106;3.4618,2.3954,-2.3773;6.7687,2.9302,-5.0598;7.3649,3.2198,-.8187; Me_Ph-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 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 20 20 21 21 22 22 23 23 24 24 25 28 28 28 28 32 32 32 32 36 2 3 4 5 6 7 8 9 11 9 10 36 12 20 37 13 14 15 39 16 41 17 18 17 19 40 21 22 23 42 24 44 25 26 25 27 43 29 30 31 36 33 34 35 36 38 1.086 1.3925 1.3939 1.4022 1.0864 1.3906 1.0848 1.3963 1.6405 1.3886 1.0866 1.4835 1.6189 1.6334 1.2501 1.4012 1.405 1.3955 1.0877 1.3918 1.089 1.3915 1.0871 1.3945 1.0872 1.0864 1.4056 1.4032 1.3935 1.0886 1.3949 1.089 1.3944 1.0869 1.3922 1.087 1.0861 1.0894 1.0903 1.0902 1.4891 1.0895 1.0905 1.0893 1.4865 1.0386 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|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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 20 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 11 11 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 29 29 29 30 30 31 33 33 33 34 34 35 9 9 9 28 28 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 36 36 12 20 37 20 37 37 13 14 14 15 39 39 16 41 41 17 18 18 17 19 19 16 40 40 21 22 22 23 42 42 24 44 44 25 26 26 25 27 27 24 43 43 30 31 36 31 36 36 34 35 36 35 36 36 28 32 38 32 38 38 119.8031 119.6269 120.57 122.229 119.5326 118.2379 119.3388 120.6993 119.9619 114.5859 125.0805 120.2855 118.0846 120.2413 121.6736 125.1911 115.416 119.3922 111.8414 108.6454 106.7205 114.3998 107.8658 106.977 123.3013 120.3046 116.3729 122.0575 119.062 118.8799 122.2883 118.752 118.9596 120.1873 119.8645 119.9482 119.9653 120.0526 119.9819 119.1285 120.4707 120.4006 121.9947 121.676 116.2967 122.1598 118.8426 118.9925 122.272 118.6438 119.0839 120.0587 120.0035 119.937 119.993 120.0294 119.9776 119.2155 120.3672 120.4172 110.0454 110.7387 108.1018 110.3458 108.7782 108.7684 109.9355 110.1382 109.4276 110.3378 108.8185 108.1447 113.0513 113.1911 102.2914 112.7538 108.1711 106.486 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|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|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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 20 20 37 37 5 5 12 12 37 37 11 11 14 14 11 11 13 13 12 12 39 39 12 12 41 41 13 13 18 18 14 14 19 19 11 11 22 22 11 11 21 21 20 20 42 42 20 20 44 44 21 21 26 26 22 22 27 27 29 29 29 30 30 30 31 31 31 33 33 33 34 34 34 35 35 35 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 36 36 36 36 36 36 12 12 12 12 12 12 20 20 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 36 7 36 12 20 37 12 20 37 5 36 5 36 28 32 38 28 32 38 13 14 13 14 13 14 21 22 21 22 21 22 15 39 15 39 16 41 16 41 17 18 17 18 17 19 17 19 16 40 16 40 15 40 15 40 23 42 23 42 24 44 24 44 25 26 25 26 25 27 25 27 24 43 24 43 23 43 23 43 9 32 38 9 32 38 9 32 38 9 28 38 9 28 38 9 28 38 -179.8175 0.4481 0.165 -179.5695 -179.98 -0.0022 0.0375 -179.9847 -0.1876 177.2856 179.5502 -2.9767 -0.1957 -179.9346 179.8264 0.0875 0.0187 179.7232 -177.5867 2.1178 17.3051 -109.9195 135.0483 -165.3559 67.4195 -47.6127 0.172 -179.5217 179.907 0.2133 -111.4287 118.8102 4.6486 68.2942 -61.467 -175.6286 -109.9546 68.3109 14.1032 -167.6314 132.9902 -48.7444 42.6324 -135.2108 -83.115 99.0418 157.4976 -20.3456 178.2939 -1.97 -0.0347 179.7015 -178.2992 1.6301 0.0828 -179.988 -0.0206 179.8804 -179.7572 0.1438 -0.0754 -179.9024 179.9955 0.1685 0.0303 179.8975 -179.8707 -0.0035 0.0163 -179.851 179.8435 -0.0238 -177.6414 1.5277 0.3113 179.4804 177.359 -2.4032 -0.6008 179.6371 0.3012 179.9699 -178.8667 0.802 0.2771 -179.6938 -179.9617 0.0673 -0.6399 179.5163 179.6912 -0.1525 0.3593 -179.797 -179.6697 0.174 52.621 -177.396 -59.9093 172.0949 -57.922 59.5647 -67.6803 62.3027 179.7894 66.9084 -63.0034 178.5202 -172.9485 57.1396 -61.3368 -53.0757 177.0125 58.5361 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|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|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|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. 0.00098 0.00178 0.00308 0.00327 0.00443 0.00945 0.01322 0.01421 0.01696 0.01751 0.01767 0.01769 0.01780 0.01786 0.01830 0.02091 0.02172 0.02226 0.02354 0.02487 0.02516 0.02541 0.02570 0.02629 0.02641 0.02659 0.02729 0.02767 0.02798 0.02956 0.02973 0.03012 0.03162 0.04081 0.04384 0.04756 0.04869 0.04901 0.04954 0.04980 0.05366 0.05661 0.05750 0.11040 0.11055 0.11221 0.11607 0.11655 0.11926 0.12235 0.12250 0.12382 0.12398 0.12423 0.12739 0.13004 0.13031 0.13364 0.13985 0.14233 0.15072 0.15422 0.15953 0.16635 0.17049 0.17407 0.17558 0.18083 0.18186 0.18501 0.18745 0.18836 0.19465 0.19483 0.19500 0.19532 0.19620 0.19653 0.20845 0.21976 0.22570 0.24131 0.25226 0.26781 0.28513 0.28647 0.31582 0.32946 0.34500 0.35459 0.35559 0.35637 0.35649 0.35663 0.35823 0.35920 0.35998 0.36109 0.36149 0.36216 0.36233 0.36287 0.36295 0.36411 0.36501 0.36509 0.36550 0.36598 0.36872 0.37626 0.39211 0.41988 0.42179 0.42360 0.42693 0.43257 0.47264 0.48095 0.48289 0.48392 0.48559 0.49051 0.52000 0.52173 0.52407 0.69495 Angle between quadratic step and forces= 72.59 degrees. 1 2 0.00013478 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.05229 2.63154 2.63406 2.64975 2.05300 2.62788 2.05004 2.63866 3.10007 2.62413 2.05338 2.80348 3.05927 3.08677 2.36234 2.64786 2.65512 2.63712 2.05543 2.63010 2.05789 2.62955 2.05440 2.63529 2.05446 2.05305 2.65622 2.65167 2.63337 2.05707 2.63606 2.05788 2.63498 2.05391 2.63085 2.05405 2.05250 2.05862 2.06030 2.06018 2.81394 2.05893 2.06071 2.05839 2.80911 1.96269 2.09096 2.08788 2.10434 2.13330 2.08624 2.06364 2.08286 2.10660 2.09373 1.99990 2.18307 2.09938 2.06097 2.09861 2.12360 2.18500 2.01439 2.08379 1.95200 1.89622 1.86262 1.99665 1.88261 1.86710 2.15201 2.09971 2.03109 2.13031 2.07802 2.07485 2.13433 2.07261 2.07624 2.09766 2.09203 2.09349 2.09379 2.09531 2.09408 2.07918 2.10261 2.10139 2.12921 2.12365 2.02976 2.13209 2.07420 2.07681 2.13405 2.07072 2.07841 2.09542 2.09446 2.09330 2.09427 2.09491 2.09400 2.08070 2.10080 2.10168 1.92065 1.93276 1.88673 1.92590 1.89854 1.89837 1.91874 1.92227 1.90987 1.92576 1.89924 1.88748 1.97312 1.97556 1.78532 1.96792 1.88794 1.85853 -3.13841 0.00782 0.00288 -3.13408 -3.14124 -0.00004 0.00065 -3.14132 -0.00327 3.09422 3.13374 -0.05195 -0.00342 -3.14045 3.13856 0.00153 0.00033 3.13676 -3.09947 0.03696 0.30203 -1.91846 2.35704 -2.88601 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0.00001 0.00024 0.00028 0.00025 0.00021 0.00025 0.00022 -0.00007 -0.00007 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00000 -0.00002 -0.00002 -0.00000 0.00013 0.00017 0.00015 0.00011 0.00014 0.00012 0.00011 0.00015 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00001 0.00002 -0.00002 0.00001 0.00024 0.00028 0.00025 0.00021 0.00025 0.00022 -0.00007 -0.00007 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00000 -0.00002 -0.00002 -0.00000 0.00013 0.00017 0.00015 0.00011 0.00014 0.00012 0.00011 0.00015 0.00013 2.05229 2.63153 2.63406 2.64975 2.05301 2.62788 2.05004 2.63865 3.10008 2.62413 2.05338 2.80348 3.05927 3.08674 2.36236 2.64787 2.65512 2.63712 2.05542 2.63010 2.05789 2.62954 2.05440 2.63529 2.05446 2.05305 2.65622 2.65167 2.63338 2.05707 2.63606 2.05788 2.63498 2.05391 2.63085 2.05405 2.05250 2.05862 2.06030 2.06018 2.81395 2.05894 2.06071 2.05839 2.80911 1.96270 2.09096 2.08788 2.10434 2.13330 2.08623 2.06364 2.08285 2.10660 2.09373 1.99990 2.18305 2.09940 2.06097 2.09861 2.12359 2.18500 2.01439 2.08379 1.95199 1.89625 1.86260 1.99666 1.88261 1.86710 2.15199 2.09974 2.03109 2.13031 2.07802 2.07485 2.13433 2.07261 2.07624 2.09766 2.09203 2.09349 2.09379 2.09532 2.09407 2.07919 2.10261 2.10138 2.12922 2.12364 2.02976 2.13209 2.07419 2.07681 2.13405 2.07073 2.07841 2.09542 2.09446 2.09330 2.09428 2.09490 2.09400 2.08070 2.10080 2.10168 1.92065 1.93275 1.88675 1.92591 1.89854 1.89834 1.91872 1.92228 1.90988 1.92576 1.89923 1.88750 1.97309 1.97560 1.78531 1.96789 1.88797 1.85855 -3.13841 0.00782 0.00288 -3.13407 -3.14124 -0.00004 0.00065 -3.14133 -0.00328 3.09425 3.13373 -0.05192 -0.00341 -3.14044 3.13857 0.00154 0.00033 3.13674 -3.09950 0.03690 0.30208 -1.91844 2.35705 -2.88592 1.17675 -0.83094 0.00300 -3.13322 3.13995 0.00374 -1.94456 2.07390 0.08138 1.19217 -1.07255 -3.06508 -1.91914 1.19218 0.24612 -2.92575 2.32109 -0.85078 0.74408 -2.35989 -1.45064 1.72858 2.74885 -0.35512 3.11181 -0.03437 -0.00060 3.13640 -3.11190 0.02845 0.00144 -3.14139 -0.00036 3.13950 -3.13737 0.00249 -0.00132 -3.13989 3.14151 0.00294 0.00053 3.13980 -3.13933 -0.00006 0.00029 -3.13899 3.13887 -0.00041 -3.10043 0.02665 0.00545 3.13252 3.09551 -0.04192 -0.01049 3.13527 0.00525 3.14105 -3.12181 0.01400 0.00483 -3.13626 -3.14094 0.00116 -0.01116 3.13315 3.13621 -0.00266 0.00627 -3.13804 -3.13582 0.00305 0.91838 -3.09617 -1.04563 3.00360 -1.01095 1.03960 -1.18126 1.08737 3.13792 1.16790 -1.09945 3.11591 -3.01841 0.99742 -1.07041 -0.92623 3.08960 1.02177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000983 0.000135 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.269470e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 20 20 21 21 22 22 23 23 24 24 25 28 28 28 28 32 32 32 32 36 2 3 4 5 6 7 8 9 11 9 10 36 12 20 37 13 14 15 39 16 41 17 18 17 19 40 21 22 23 42 24 44 25 26 25 27 43 29 30 31 36 33 34 35 36 38 1.086 1.3925 1.3939 1.4022 1.0864 1.3906 1.0848 1.3963 1.6405 1.3886 1.0866 1.4835 1.6189 1.6334 1.2501 1.4012 1.405 1.3955 1.0877 1.3918 1.089 1.3915 1.0871 1.3945 1.0872 1.0864 1.4056 1.4032 1.3935 1.0886 1.3949 1.089 1.3944 1.0869 1.3922 1.087 1.0861 1.0894 1.0903 1.0902 1.4891 1.0895 1.0905 1.0893 1.4865 1.0386 -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|-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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 20 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 11 11 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 29 29 29 30 30 31 33 33 33 34 34 35 9 9 9 28 28 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 36 36 12 20 37 20 37 37 13 14 14 15 39 39 16 41 41 17 18 18 17 19 19 16 40 40 21 22 22 23 42 42 24 44 44 25 26 26 25 27 27 24 43 43 30 31 36 31 36 36 34 35 36 35 36 36 28 32 38 32 38 38 119.8031 119.6269 120.57 122.229 119.5326 118.2379 119.3388 120.6993 119.9619 114.5859 125.0805 120.2855 118.0846 120.2413 121.6736 125.1911 115.416 119.3922 111.8414 108.6454 106.7205 114.3998 107.8658 106.977 123.3013 120.3046 116.3729 122.0575 119.062 118.8799 122.2883 118.752 118.9596 120.1873 119.8645 119.9482 119.9653 120.0526 119.9819 119.1285 120.4707 120.4006 121.9947 121.676 116.2967 122.1598 118.8426 118.9925 122.272 118.6438 119.0839 120.0587 120.0035 119.937 119.993 120.0294 119.9776 119.2155 120.3672 120.4172 110.0454 110.7387 108.1018 110.3458 108.7782 108.7684 109.9355 110.1382 109.4276 110.3378 108.8185 108.1447 113.0513 113.1911 102.2914 112.7538 108.1711 106.486 -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|-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|-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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 20 20 37 37 5 5 12 12 37 37 11 11 14 14 11 11 13 13 12 12 39 39 12 12 41 41 13 13 18 18 14 14 19 19 11 11 22 22 11 11 21 21 20 20 42 42 20 20 44 44 21 21 26 26 22 22 27 27 29 29 29 30 30 30 31 31 31 33 33 33 34 34 34 35 35 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 36 36 36 36 36 36 12 12 12 12 12 12 20 20 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 36 7 36 12 20 37 12 20 37 5 36 5 36 28 32 38 28 32 38 13 14 13 14 13 14 21 22 21 22 21 22 15 39 15 39 16 41 16 41 17 18 17 18 17 19 17 19 16 40 16 40 15 40 15 40 23 42 23 42 24 44 24 44 25 26 25 26 25 27 25 27 24 43 24 43 23 43 23 43 9 32 38 9 32 38 9 32 38 9 28 38 9 28 38 9 28 -179.8175 0.4481 0.165 -179.5695 -179.98 -0.0022 0.0375 -179.9847 -0.1876 177.2856 179.5502 -2.9767 -0.1957 -179.9346 179.8264 0.0875 0.0187 179.7232 -177.5867 2.1178 17.3051 -109.9195 135.0483 -165.3559 67.4195 -47.6127 0.172 -179.5217 179.907 0.2133 -111.4287 118.8102 4.6486 68.2942 -61.467 -175.6286 -109.9546 68.3109 14.1032 -167.6314 132.9902 -48.7444 42.6324 -135.2108 -83.115 99.0418 157.4976 -20.3456 178.2939 -1.97 -0.0347 179.7015 -178.2992 1.6301 0.0828 -179.988 -0.0206 179.8804 -179.7572 0.1438 -0.0754 -179.9024 179.9955 0.1685 0.0303 179.8975 -179.8707 -0.0035 0.0163 -179.851 179.8435 -0.0238 -177.6414 1.5277 0.3113 179.4804 177.359 -2.4032 -0.6008 179.6371 0.3012 179.9699 -178.8667 0.802 0.2771 -179.6938 -179.9617 0.0673 -0.6399 179.5163 179.6912 -0.1525 0.3593 -179.797 -179.6697 0.174 52.621 -177.396 -59.9093 172.0949 -57.922 59.5647 -67.6803 62.3027 179.7894 66.9084 -63.0034 178.5202 -172.9485 57.1396 -61.3368 -53.0757 177.0125 -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|-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|-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|-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 1.086026 0.000000 2.149879 1.392549 0.000000 2.149199 1.393885 2.420024 0.000000 3.422523 2.447038 1.402187 2.849295 0.000000 2.467848 2.147303 1.086403 3.399458 2.141935 0.000000 3.387152 2.403375 2.783518 1.390614 2.472423 3.869834 0.000000 2.484629 2.159574 3.405689 1.084832 3.934124 4.297094 2.148840 0.000000 3.813330 2.727334 2.354788 2.383334 1.396318 3.345815 1.388630 3.372716 0.000000 4.289906 3.392314 3.870074 2.153269 3.450641 4.956415 1.086603 2.479665 2.166466 0.000000 4.850875 3.985341 2.702105 4.487461 1.640485 2.885488 3.956129 5.572059 2.636527 4.801109 0.000000 5.080302 4.480922 3.094601 5.357303 2.699650 2.680905 5.162437 6.412057 3.987788 6.120452 1.618895 0.000000 5.702498 5.254051 3.905885 6.254548 3.728075 3.260699 6.172772 7.278429 5.042690 7.152575 2.659891 1.401188 0.000000 5.203678 4.727674 3.473161 5.660138 3.325334 2.968699 5.591824 6.654866 4.549174 6.551393 2.624964 1.405029 2.384635 0.000000 6.353494 6.096859 4.824527 7.240523 4.899801 3.965810 7.320753 8.215370 6.265835 8.340860 3.951460 2.446726 1.395506 2.767059 0.000000 5.905099 5.644426 4.477345 6.727657 4.596767 3.726973 6.831939 7.661954 5.870750 7.824942 3.926689 2.449566 2.772041 1.391792 2.402112 0.000000 6.450734 6.275238 5.073914 7.456250 5.264027 4.173053 7.615272 8.394158 6.624566 8.644852 4.457129 2.838941 2.415890 2.412609 1.391496 1.394536 0.000000 7.053776 6.866258 5.642093 8.035167 5.764219 4.755376 8.153003 8.985389 7.117816 9.172204 4.813519 3.423972 2.154114 3.854154 1.087142 3.390310 2.151400 0.000000 6.319895 6.136828 5.105726 7.195271 5.299983 4.397177 7.356540 8.065132 6.488658 8.320845 4.777605 3.427904 3.859167 2.152800 3.390074 1.087172 2.154517 4.292678 0.000000 5.723219 4.851110 3.706047 5.196379 2.659466 3.926657 4.527768 6.233562 3.261163 5.221314 1.633448 2.733820 3.096296 4.028070 4.485582 5.176234 5.368443 5.074102 6.138105 0.000000 5.486096 4.727145 3.777768 5.094916 3.088077 3.978848 4.620077 6.039161 3.626064 5.314253 2.660248 3.529490 3.534610 4.880856 4.849131 5.908392 5.901187 5.241935 6.917180 1.405613 0.000000 7.073714 6.155149 5.034061 6.354292 3.854418 5.276620 5.488096 7.373327 4.196764 6.005982 2.654113 3.659078 3.944400 4.858805 5.246480 5.968155 6.136969 5.756802 6.899885 1.403202 2.385856 0.000000 6.640655 5.914551 5.096090 6.147750 4.411493 5.309654 5.606655 7.002511 4.727243 6.138882 3.956481 4.799727 4.602531 6.184205 5.832951 7.154560 7.010160 6.035018 8.191565 2.450075 1.393522 2.770118 0.000000 8.011746 7.115748 6.093414 7.231911 4.982221 6.349277 6.344081 8.187435 5.179668 6.747964 3.953964 4.899787 4.930994 6.169734 6.174524 7.208093 7.215751 6.495792 8.180380 2.450528 2.771933 1.394943 2.403632 0.000000 7.827644 7.016628 6.124117 7.144776 5.213763 6.368604 6.398480 8.024928 5.407536 6.809377 4.472909 5.377795 5.216416 6.745049 6.440103 7.737606 7.611262 6.628167 8.764284 2.840183 2.415099 2.413638 1.394370 1.392184 0.000000 6.770169 6.158659 5.505863 6.393874 5.038932 5.693564 6.006286 7.143864 5.323490 6.515724 4.813507 5.562382 5.244968 6.934092 6.377556 7.834013 7.597695 6.466193 8.877412 3.428155 2.153595 3.856966 1.086883 3.390782 2.153652 0.000000 9.038872 8.116095 7.087557 8.171794 5.912389 7.351941 7.197697 9.119754 6.027997 7.514417 4.808890 5.715012 5.752513 6.909851 6.927086 7.919959 7.932875 7.218789 8.857706 3.428150 3.858849 2.155208 3.391469 1.086955 2.152177 4.292812 0.000000 6.039076 4.986913 4.603436 4.378493 3.440568 5.476473 3.109200 5.123052 2.479557 3.050337 3.774221 5.386779 6.211948 6.266511 7.589039 7.631590 8.219473 8.297285 8.367316 3.352940 3.634203 3.552053 4.077332 3.999814 4.244863 4.731123 4.611334 0.000000 5.814780 4.819232 4.344342 4.415208 3.279748 5.113394 3.358869 5.205429 2.649527 3.529257 3.518287 5.053881 5.671918 6.109229 7.058741 7.414882 7.833643 7.667477 8.246882 2.750226 2.703231 3.095770 3.040643 3.393341 3.369773 3.646808 4.165594 1.089377 0.000000 7.078060 6.013839 5.526517 5.426819 4.261239 6.338443 4.118034 6.167403 3.403118 3.970791 4.259256 5.856987 6.658240 6.741605 8.038083 8.105329 8.685668 8.727904 8.838872 3.685706 4.141951 3.453750 4.386682 3.733992 4.197168 5.130135 4.105214 1.090263 1.785951 0.000000 6.042248 5.032861 4.950213 4.160370 3.977583 5.923575 2.891377 4.707343 2.778240 2.492104 4.638007 6.228158 7.081267 7.033676 8.440528 8.397652 9.032209 9.156370 9.086268 4.326587 4.417452 4.622991 4.797265 4.984278 5.066508 5.276629 5.577594 1.090202 1.793429 1.789899 0.000000 6.052123 4.997521 4.650010 4.345915 3.498268 5.539813 3.052292 5.070403 2.479417 2.942259 3.915040 5.348408 6.563260 5.694385 7.789782 7.065330 8.014100 8.710315 7.526373 4.420926 5.227039 4.649705 6.071908 5.576117 6.226666 6.856487 6.057253 2.477767 3.399890 2.697004 2.731380 0.000000 6.054377 5.043095 4.994322 4.125736 4.029966 5.982724 2.831464 4.648821 2.781436 2.360298 4.757583 6.193811 7.399252 6.513677 8.625258 7.870420 8.838896 9.541231 8.294201 5.222331 5.834299 5.536796 6.621682 6.355858 6.858316 7.292481 6.856558 2.745963 3.730237 3.083606 2.547684 1.089541 0.000000 7.090735 6.024086 5.569046 5.399485 4.312176 6.398245 4.073133 6.121286 3.404007 3.883259 4.391250 5.831463 6.993023 6.229150 8.235769 7.590703 8.504026 9.127116 8.066499 4.675400 5.582920 4.571467 6.269806 5.378680 6.179766 7.121406 5.671862 2.690967 3.666241 2.449279 3.059620 1.090478 1.785063 0.000000 5.843759 4.843742 4.431936 4.367149 3.384682 5.231290 3.275743 5.124583 2.653838 3.376721 3.769599 4.984829 6.305222 5.075947 7.419247 6.397273 7.465799 8.406052 6.740610 4.646145 5.582431 4.977037 6.591768 6.081849 6.811931 7.411043 6.585686 3.400572 4.187230 3.668866 3.718580 1.089253 1.786270 1.789208 0.000000 5.296600 4.210682 3.699184 3.745420 2.434895 4.571609 2.480182 4.625343 1.483540 2.712341 2.861826 4.433944 5.495627 5.082859 6.804205 6.470590 7.228425 7.643413 7.107443 3.112396 3.769660 3.554096 4.638605 4.461436 4.938569 5.400431 5.126382 1.489074 2.100504 2.109793 2.109623 1.486515 2.115242 2.108235 2.098734 0.000000 5.634557 4.704018 3.545178 4.985125 2.331083 3.847394 4.223798 6.043188 2.873014 4.901410 1.250095 2.329228 3.517076 2.887084 4.689483 4.232816 4.984839 5.610947 4.919899 2.328807 3.606847 2.767676 4.750627 4.145824 4.972006 5.706420 4.789998 3.725120 3.791875 3.980838 4.626054 3.266590 4.257048 3.569846 2.991933 2.612864 0.000000 5.595662 4.535111 3.714097 4.366337 2.318878 4.395634 3.261267 5.343827 1.983843 3.678699 2.120862 3.688271 4.737073 4.404198 6.046645 5.785604 6.495263 6.884698 6.471943 2.399908 3.374944 2.731863 4.311386 3.823694 4.498436 5.207361 4.474926 2.064137 2.376993 2.385352 2.959440 2.040759 2.947672 2.370829 2.341683 1.038609 1.699354 0.000000 5.996243 5.505271 4.208351 6.413798 3.925508 3.693922 6.259672 7.428628 5.127099 7.189901 2.847218 2.151051 1.087684 3.376867 2.143987 3.859585 3.392930 2.462193 4.946740 2.671186 2.827158 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3.492945 4.756378 4.708958 5.714603 5.700629 5.108565 6.696002 2.153354 1.088552 3.377173 2.144140 3.860334 3.394533 2.464697 4.947271 4.032451 3.130363 4.750371 4.640803 5.482724 5.977479 6.022077 5.756573 4.022491 3.959089 3.789367 2.910011 6.671420 5.208297 0.000000 8.741821 7.956209 7.130707 8.029252 6.254931 7.378115 7.278758 8.853449 6.371207 7.608277 5.558894 6.434409 6.184014 7.808346 7.344774 8.764355 8.565618 7.429728 9.801744 3.926309 3.401564 3.400966 2.157595 2.156154 1.086137 2.485867 2.485203 4.983785 4.128015 4.835899 5.704720 7.095656 7.668602 6.975583 7.753820 5.851938 6.029989 5.478677 5.234374 9.479453 8.255644 4.291589 0.000000 7.534165 6.587596 5.425463 6.764658 4.166236 5.661018 5.825951 7.800760 4.479287 6.306831 2.817083 3.725821 4.196980 4.708370 5.408187 5.815762 6.120075 6.009452 6.655237 2.149385 3.376678 1.088985 3.859036 2.146756 3.394126 4.945901 2.468270 3.910929 3.736417 3.644509 4.999513 4.463188 5.457224 4.234413 4.662650 3.663277 2.464066 2.712230 3.944497 7.122620 4.868941 4.282854 4.292572 0.000000 0.3331085 0.2552620 0.1805248 1 -854.713986466 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 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. CalDSu exits because no D1Ps are significant. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.63D-14 1.00D-09 XBig12= 1.12D+02 2.86D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.63D-14 1.00D-09 XBig12= 8.51D+00 4.03D-01. 132 vectors produced by pass 2 Test12= 2.63D-14 1.00D-09 XBig12= 1.43D-01 3.79D-02. 132 vectors produced by pass 3 Test12= 2.63D-14 1.00D-09 XBig12= 1.34D-03 3.46D-03. 132 vectors produced by pass 4 Test12= 2.63D-14 1.00D-09 XBig12= 8.19D-06 2.18D-04. 132 vectors produced by pass 5 Test12= 2.63D-14 1.00D-09 XBig12= 3.74D-08 1.51D-05. 118 vectors produced by pass 6 Test12= 2.63D-14 1.00D-09 XBig12= 1.84D-10 1.35D-06. 24 vectors produced by pass 7 Test12= 2.63D-14 1.00D-09 XBig12= 7.32D-13 6.92D-08. 3 vectors produced by pass 8 Test12= 2.63D-14 1.00D-09 XBig12= 3.27D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 937 with 135 vectors. Isotropic polarizability for W= 0.000000 249.53 Bohr**3. 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3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 36 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 37 H 1S 2S 3PX 3PY 3PZ 38 H 1S 2S 3PX 3PY 3PZ 39 H 1S 2S 3PX 3PY 3PZ 40 H 1S 2S 3PX 3PY 3PZ 41 H 1S 2S 3PX 3PY 3PZ 42 H 1S 2S 3PX 3PY 3PZ 43 H 1S 2S 3PX 3PY 3PZ 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ 0.53281 0.32339 0.00744 0.00188 0.00261 1.99656 0.68003 0.74487 0.75934 0.55110 0.49224 0.25065 0.17169 0.42303 0.00271 0.00240 0.00656 0.01338 0.01010 1.99658 0.67890 0.75204 0.75038 0.55174 0.53414 0.21759 0.25267 0.43031 0.00271 0.00484 0.00321 0.01110 0.01365 1.99650 0.67685 0.74324 0.75105 0.57074 0.50532 0.20584 0.24191 0.43246 0.00293 0.00513 0.00359 0.01076 0.01244 1.99705 0.68117 0.76208 0.76562 0.49831 0.53914 0.12816 0.15852 0.35845 0.00267 0.00554 0.00568 0.01189 0.00841 0.52889 0.33042 0.00269 0.00711 0.00256 1.99652 0.67648 0.75700 0.73782 0.57797 0.46692 0.21540 0.21215 0.43888 0.00285 0.00637 0.00365 0.00939 0.01244 0.53233 0.32195 0.00374 0.00568 0.00273 1.99662 0.67758 0.59640 0.80042 0.64696 0.44102 0.10274 0.16021 0.43920 0.00409 0.00493 0.00764 0.02116 0.01362 0.53013 0.33037 0.00284 0.00660 0.00287 1.99707 0.50729 0.53015 0.54437 0.53572 0.25386 0.18865 0.20285 0.16991 0.01230 0.01214 0.00789 0.00826 0.01473 1.99715 0.67655 0.56388 0.73260 0.73578 0.55006 0.32420 0.22292 0.11503 0.00914 0.00652 0.00927 0.00456 0.00405 1.99658 0.67612 0.59749 0.71849 0.73649 0.51804 0.39591 0.24139 0.27159 0.01135 0.00396 0.00832 0.00598 0.00598 1.99658 0.67583 0.60072 0.70371 0.74790 0.51850 0.39503 0.26701 0.23493 0.00792 0.00611 0.01304 0.00458 0.00412 1.99654 0.67673 0.60159 0.71015 0.74498 0.49271 0.39081 0.27122 0.20482 0.00825 0.00639 0.01168 0.00472 0.00403 1.99654 0.67649 0.60307 0.72237 0.73207 0.49199 0.38974 0.22914 0.24985 0.01020 0.00424 0.00854 0.00624 0.00590 1.99650 0.67516 0.60454 0.70697 0.75067 0.49647 0.40693 0.28319 0.19215 0.00937 0.00694 0.01034 0.00343 0.00476 0.53440 0.34547 0.00287 0.00505 0.00406 0.53442 0.34690 0.00275 0.00205 0.00718 1.99706 0.67212 0.73140 0.51135 0.78351 0.56174 0.13040 0.37225 0.19405 0.00770 0.01045 0.00485 0.00514 0.00551 1.99670 0.67451 0.73230 0.56387 0.75706 0.52771 0.27805 0.43117 0.18050 0.01190 0.00981 0.00610 0.00517 0.00270 1.99662 0.67488 0.74594 0.56411 0.74102 0.52415 0.23797 0.44091 0.22485 0.00814 0.01477 0.00414 0.00440 0.00433 1.99656 0.67711 0.74388 0.56185 0.74976 0.49568 0.20914 0.43340 0.22433 0.00832 0.01296 0.00433 0.00461 0.00496 1.99654 0.67712 0.73278 0.56235 0.76080 0.49422 0.25640 0.43287 0.17569 0.01046 0.01023 0.00677 0.00504 0.00257 1.99650 0.67552 0.74816 0.57209 0.74117 0.49855 0.19355 0.43571 0.25171 0.00965 0.01135 0.00300 0.00508 0.00569 0.53360 0.33729 0.00402 0.00272 0.00522 0.53374 0.33959 0.00715 0.00283 0.00199 1.99647 0.66086 0.74251 0.73971 0.60790 0.58823 0.34535 0.34137 0.17346 0.01209 0.00629 0.00807 0.00967 0.00351 0.51552 0.27732 0.00320 0.00437 0.00424 0.52567 0.29089 0.00715 0.00222 0.00161 0.52569 0.29657 0.00256 0.00677 0.00166 1.99642 0.65938 0.71833 0.71000 0.66401 0.58993 0.31496 0.30602 0.24605 0.00958 0.00674 0.00863 0.01063 0.00448 0.52499 0.28999 0.00240 0.00688 0.00175 0.52552 0.28709 0.00720 0.00203 0.00172 0.52225 0.26975 0.00234 0.00266 0.00594 1.99719 0.76728 0.83518 0.87203 0.81091 0.83137 0.44349 0.46663 0.40656 0.01158 0.01138 0.00712 0.01045 0.00675 0.51443 0.68432 0.00247 0.00106 0.00224 0.47360 0.14681 0.00445 0.01748 0.00415 0.53186 0.35884 0.00277 0.00210 0.00749 0.53408 0.34456 0.00377 0.00569 0.00261 0.53495 0.36275 0.00286 0.00515 0.00392 0.53194 0.34979 0.00728 0.00283 0.00205 0.53343 0.33709 0.00263 0.00271 0.00671 0.53271 0.35434 0.00378 0.00279 0.00546 Mulliken charges: 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 H C C C C H C H C H B C C C C C C H H C C C C C C H H C H H H C H H H N H H H H H H H H 0.131871 -0.104661 -0.199856 -0.158770 0.077301 0.128324 -0.113833 0.133579 0.087423 0.127197 0.014810 0.048282 -0.187687 -0.175973 -0.124617 -0.126379 -0.147421 0.108157 0.106697 0.012464 -0.177547 -0.186230 -0.126908 -0.123852 -0.147758 0.117154 0.114693 -0.235481 0.195359 0.172467 0.166739 -0.245161 0.173985 0.176451 0.197057 -0.477918 -0.204526 0.353506 0.096946 0.109284 0.090375 0.106118 0.117423 0.100914 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 13 14 15 16 17 20 21 22 23 24 25 28 32 36 C C C C C C B C C C C C C C C C C C C C C N 0.027210 -0.071532 -0.025191 0.077301 0.013364 0.087423 -0.189716 0.048282 -0.090741 -0.085598 -0.016460 -0.019682 -0.038137 0.012464 -0.071429 -0.085315 -0.009754 -0.009158 -0.030334 0.299084 0.302332 -0.124412 0.00000 248.478 -15.376 257.284 -35.888 4.924 242.841 254.699 -12.990 242.399 -17.279 1.933 243.967 -12.7579 -10.5127 -4.4241 -0.0007 -0.0004 0.0004 24.6157 29.4447 43.1014 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5635 29.3142 43.0807 50.1595 63.9952 68.8159 76.7699 123.7355 166.8186 190.8830 214.0535 222.0361 226.8692 246.8746 253.5378 270.4372 302.7359 354.8437 368.5451 413.9932 417.2203 460.8627 485.6759 501.2181 512.4533 571.4817 593.2492 605.6601 615.7240 637.0262 640.2919 651.3194 720.8513 728.1256 734.3119 755.5124 765.1308 782.7688 791.5419 801.1609 821.1499 857.2867 883.2907 890.4358 903.5066 942.2944 948.9551 955.0788 975.7080 998.6932 1004.2235 1012.6557 1016.9977 1021.2611 1022.6619 1025.2522 1046.0925 1056.7431 1067.7433 1068.6644 1073.1985 1080.1885 1093.1690 1112.7712 1122.2216 1139.9698 1163.9932 1168.9052 1187.6260 1188.6542 1190.4424 1197.7571 1200.8936 1218.0702 1221.3949 1225.4957 1239.5151 1283.3987 1312.0750 1326.4741 1329.9776 1346.4298 1365.6567 1368.0074 1422.3078 1456.8894 1466.7559 1484.5646 1485.9456 1488.0082 1495.6360 1502.1604 1507.3277 1518.0430 1525.5104 1537.9052 1540.8463 1545.0449 1652.9981 1654.6316 1656.5011 1678.7066 1683.1686 1693.7105 2212.5739 3099.3430 3103.6102 3174.3357 3175.5427 3182.6947 3187.8492 3198.1237 3199.4991 3202.7350 3204.4326 3205.4190 3206.5737 3207.4359 3210.6278 3216.9643 3218.2814 3221.4298 3222.1684 3223.9626 3230.2856 3237.0655 3.7291 4.2540 4.6358 3.9835 4.0699 3.8565 3.0957 3.2455 3.6237 3.3284 4.3567 1.1809 3.8786 4.3528 2.8153 1.6555 2.1971 3.4685 3.2015 2.8890 2.9065 3.7163 3.6848 3.6940 3.4439 3.5276 3.5099 5.1699 4.6790 5.8688 6.4114 5.2056 3.9113 1.6280 1.6589 2.4171 2.1828 3.2342 1.6181 3.3800 3.1908 3.3341 1.2574 1.2506 1.3549 1.4125 1.4653 2.7894 1.3540 1.3643 1.3725 1.2651 1.3693 3.9009 5.7641 1.3473 1.8605 1.8418 1.7636 1.5663 1.9182 2.3326 2.2791 1.6314 1.5954 1.4145 1.7948 1.9645 1.1099 1.1232 2.2148 1.1866 2.0025 1.6116 1.1538 1.5531 1.8270 1.8054 1.7301 3.1527 3.1078 3.9434 1.6369 1.6325 1.3461 1.1498 1.3026 1.8451 2.1243 1.3332 1.0449 1.7348 1.2266 1.0556 1.1744 1.8223 2.1615 2.2186 5.4595 5.5403 5.5766 5.7408 5.7969 6.0031 1.0800 1.0315 1.0324 1.0867 1.0875 1.0869 1.0853 1.0904 1.0890 1.1007 1.1072 1.0942 1.0914 1.0942 1.0907 1.1048 1.1074 1.0990 1.0935 1.0988 1.0866 1.0980 0.0012 0.0022 0.0051 0.0059 0.0098 0.0108 0.0107 0.0293 0.0594 0.0715 0.1176 0.0343 0.1176 0.1563 0.1066 0.0713 0.1186 0.2573 0.2562 0.2917 0.2981 0.4651 0.5121 0.5468 0.5329 0.6788 0.7278 1.1173 1.0452 1.4032 1.5487 1.3011 1.1975 0.5085 0.5270 0.8129 0.7529 1.1676 0.5973 1.2782 1.2676 1.4437 0.5780 0.5842 0.6517 0.7390 0.7774 1.4991 0.7594 0.8017 0.8155 0.7644 0.8344 2.3971 3.5518 0.8344 1.1996 1.2118 1.1846 1.0539 1.3017 1.6036 1.6047 1.1902 1.1838 1.0830 1.4327 1.5814 0.9224 0.9350 1.8493 1.0030 1.7015 1.4088 1.0141 1.3742 1.6539 1.7520 1.7548 3.2684 3.2389 4.2120 1.7987 1.8001 1.6044 1.4379 1.6511 2.3959 2.7636 1.7393 1.3771 2.3064 1.6420 1.4333 1.6102 2.5394 3.0236 3.1204 8.7892 8.9369 9.0157 9.5317 9.6761 10.1462 3.1152 5.8379 5.8589 6.4514 6.4611 6.4867 6.4983 6.5711 6.5680 6.6520 6.6983 6.6241 6.6118 6.6323 6.6245 6.7363 6.7579 6.7196 6.6891 6.7289 6.6801 6.7791 0.1193 5.4629 0.1631 2.6337 0.2145 0.8583 0.7483 2.2774 19.7037 0.0778 1.7017 0.1548 0.6003 1.2006 0.7152 3.7591 0.3510 3.2401 3.6792 0.1095 0.0507 4.4760 4.2002 4.3603 12.1664 13.5369 4.9003 3.1116 7.1363 2.1554 0.5514 5.2615 9.5685 37.5367 29.9284 32.2112 14.3403 11.9151 25.1986 3.1512 3.3400 1.9392 0.0183 0.2920 0.8352 6.8363 4.1035 11.7130 1.3461 0.1127 0.3763 0.5708 0.9704 3.8216 0.9807 0.1428 10.9016 43.1888 17.2000 2.0241 10.0664 11.6450 30.3217 7.3669 9.0088 80.8653 24.7433 3.7204 0.3711 1.0599 35.3577 0.9429 1.7124 29.9279 2.4196 40.3697 26.2089 3.4662 12.2839 6.7862 13.1653 6.6604 0.6399 1.5345 91.9540 5.0733 49.4339 5.3594 9.7109 16.6002 5.5510 5.9722 22.7505 24.7728 12.1836 48.6504 11.8898 9.3419 0.4272 3.6728 10.0655 5.1224 4.4709 3.9092 323.6164 16.1094 37.0927 19.3399 15.7959 11.2963 3.8954 8.3382 2.4213 68.0227 0.1835 69.9159 40.3527 65.5166 18.2799 80.7447 14.3075 57.6354 30.3052 46.9359 330.3333 16.9214 0.02 -0.06 0.02 0.02 -0.04 0.02 -0.00 -0.03 0.01 0.04 -0.03 0.02 0.00 -0.01 0.01 -0.01 -0.04 0.01 0.04 -0.01 0.01 0.05 -0.04 0.02 0.02 -0.00 0.01 0.05 -0.01 0.01 -0.02 0.00 -0.00 -0.02 0.00 -0.00 0.20 0.11 0.03 -0.21 -0.08 -0.04 0.23 0.13 0.03 -0.19 -0.07 -0.04 0.03 0.04 -0.00 0.40 0.21 0.06 -0.34 -0.14 -0.07 -0.03 0.00 -0.00 -0.04 0.03 0.00 -0.02 -0.03 -0.02 -0.05 0.01 -0.00 -0.03 -0.05 -0.02 -0.05 -0.03 -0.01 -0.06 0.03 0.01 -0.03 -0.08 -0.03 0.02 0.03 -0.00 -0.00 0.02 0.00 0.01 0.05 -0.01 0.04 0.02 -0.00 0.04 0.03 -0.00 0.05 0.02 -0.01 0.04 0.04 -0.01 0.04 0.02 -0.00 0.02 0.02 0.00 -0.01 0.02 -0.01 0.01 0.02 0.00 0.35 0.18 0.06 0.05 0.05 -0.00 -0.39 -0.17 -0.06 -0.05 0.06 0.01 -0.06 -0.04 -0.02 -0.01 -0.05 -0.02 -0.03 0.01 -0.23 -0.02 0.00 -0.15 -0.01 -0.00 -0.13 -0.02 -0.00 -0.07 -0.00 -0.01 -0.03 -0.02 0.00 -0.19 -0.01 -0.02 0.03 -0.02 -0.00 -0.09 0.00 -0.02 0.05 -0.00 -0.02 0.09 -0.00 -0.02 -0.04 0.02 -0.02 -0.01 0.04 -0.00 0.01 0.04 -0.04 -0.01 0.07 0.01 0.04 0.07 -0.04 0.02 0.09 -0.01 0.04 0.08 0.03 0.06 0.09 -0.05 0.03 -0.03 -0.01 -0.05 -0.03 -0.08 -0.04 -0.06 0.11 -0.07 -0.06 -0.03 -0.05 -0.08 0.16 -0.08 -0.08 0.10 -0.07 -0.06 -0.08 -0.04 -0.10 0.26 -0.09 0.11 -0.02 0.18 0.16 -0.02 0.14 0.11 -0.02 0.26 0.11 -0.02 0.15 -0.07 -0.03 0.19 -0.06 -0.03 0.17 -0.06 -0.03 0.27 -0.14 -0.04 0.17 0.01 -0.02 0.15 0.02 -0.02 -0.06 -0.00 -0.02 0.18 0.03 0.01 0.01 0.12 -0.01 0.07 0.03 -0.06 -0.02 -0.01 -0.16 -0.02 -0.10 0.14 -0.07 -0.06 0.16 -0.08 -0.01 -0.03 0.19 -0.02 -0.04 0.14 -0.02 -0.04 0.07 -0.03 -0.04 0.15 -0.02 -0.05 0.01 -0.01 -0.04 0.06 -0.04 -0.05 0.09 -0.03 -0.04 0.21 -0.03 -0.06 0.02 -0.05 -0.06 0.09 -0.01 -0.06 -0.01 0.00 -0.04 -0.04 0.05 -0.04 -0.06 -0.03 -0.00 -0.05 0.08 -0.01 -0.10 -0.00 0.03 -0.08 0.05 0.02 -0.11 0.12 -0.01 -0.12 -0.03 0.05 -0.09 0.01 -0.03 0.01 0.05 -0.07 -0.02 -0.01 0.13 0.05 0.07 0.06 -0.00 0.00 0.26 0.06 0.05 0.23 0.03 0.10 0.03 -0.03 -0.02 0.39 0.09 -0.10 -0.06 -0.05 -0.10 -0.04 -0.03 -0.10 -0.10 -0.09 -0.14 -0.05 -0.05 -0.00 -0.08 -0.07 0.00 -0.08 -0.07 -0.01 -0.07 -0.10 0.03 -0.09 -0.05 -0.04 -0.07 -0.03 -0.03 -0.07 0.01 -0.03 -0.07 -0.04 0.08 -0.06 -0.06 0.07 0.05 -0.13 -0.07 -0.00 -0.02 0.07 -0.18 -0.04 0.06 0.34 0.04 -0.05 0.16 0.07 0.01 0.10 -0.01 0.01 0.07 0.01 0.03 0.06 -0.06 -0.01 0.05 0.13 0.03 0.02 -0.02 0.05 0.07 -0.14 -0.01 0.01 0.16 -0.03 0.06 0.19 0.01 -0.00 0.09 -0.03 -0.00 0.24 0.05 0.01 -0.05 0.03 -0.01 -0.03 0.00 -0.01 -0.02 0.00 -0.05 -0.03 -0.07 -0.05 -0.00 -0.06 -0.10 -0.02 -0.10 -0.10 -0.01 -0.09 -0.05 0.01 -0.09 -0.13 -0.03 0.04 0.02 -0.05 0.00 0.16 -0.04 0.06 -0.09 -0.06 -0.01 0.19 -0.05 0.04 -0.07 -0.06 0.00 0.08 -0.06 -0.04 0.30 -0.05 0.06 -0.16 -0.07 -0.03 0.05 0.05 -0.00 0.14 0.10 -0.03 -0.00 0.04 -0.10 0.08 -0.03 -0.00 -0.17 0.01 0.02 -0.17 -0.13 -0.00 -0.14 0.03 -0.02 -0.30 0.06 0.01 -0.04 0.09 0.06 0.00 -0.05 0.04 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Gaussian 16 GINC-IRENE3816 ZOUBRITL Me_Ph-H2 ES64L-G16RevC.01 14-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.0316999999999 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NProcShared=64 Mem=60GB OldChk=Me_Ph-H2_DZ.chk Chk=Me_Ph-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 Me_Ph-H2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Ph-H2.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 4 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00154 0.00315 0.00375 0.00456 0.00939 0.01325 0.01440 0.01699 0.01747 0.01762 0.01769 0.01780 0.01787 0.01832 0.02090 0.02172 0.02225 0.02350 0.02487 0.02517 0.02542 0.02573 0.02629 0.02644 0.02659 0.02728 0.02772 0.02798 0.02958 0.02973 0.03011 0.03179 0.04079 0.04404 0.04749 0.04872 0.04895 0.04957 0.04982 0.05367 0.05665 0.05782 0.11040 0.11055 0.11220 0.11607 0.11655 0.11924 0.12234 0.12250 0.12382 0.12399 0.12423 0.12734 0.13001 0.13026 0.13362 0.13984 0.14258 0.14964 0.15402 0.15970 0.16636 0.17047 0.17402 0.17557 0.18087 0.18182 0.18500 0.18750 0.18837 0.19466 0.19483 0.19500 0.19533 0.19620 0.19654 0.20843 0.21973 0.22550 0.24128 0.25225 0.26792 0.28511 0.28649 0.31544 0.32979 0.34500 0.35460 0.35556 0.35640 0.35648 0.35665 0.35827 0.35919 0.35981 0.36097 0.36109 0.36200 0.36233 0.36260 0.36296 0.36378 0.36500 0.36507 0.36550 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-0.00006 -0.00001 -0.00003 -0.00001 -0.00003 -0.00004 -0.00003 -0.00017 -0.00015 -0.00020 -0.00016 -0.00013 -0.00019 -0.00017 -0.00015 -0.00020 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 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 0.00001 -0.00001 -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 0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00004 -0.00003 0.00002 -0.00001 0.00001 -0.00004 0.00001 -0.00006 -0.00001 0.00006 0.00006 -0.00006 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00005 0.00004 -0.00004 -0.00013 -0.00003 -0.00012 -0.00000 0.00003 -0.00000 0.00003 0.00008 0.00009 0.00016 0.00017 0.00010 0.00008 0.00008 0.00001 -0.00001 -0.00001 -0.00006 -0.00007 -0.00010 -0.00011 -0.00025 -0.00029 -0.00018 -0.00024 -0.00028 -0.00018 0.00009 0.00006 0.00009 0.00007 0.00010 0.00007 -0.00009 -0.00017 -0.00009 -0.00017 -0.00009 -0.00017 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00000 -0.00000 0.00010 0.00010 0.00003 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00003 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00023 -0.00025 -0.00026 -0.00021 -0.00023 -0.00024 -0.00023 -0.00025 -0.00026 -0.00056 -0.00058 -0.00064 -0.00049 -0.00051 -0.00057 -0.00052 -0.00053 -0.00060 2.05002 2.62737 2.63028 2.64694 2.05106 2.62382 2.04775 2.63370 3.09628 2.61972 2.05066 2.80137 3.05770 3.08329 2.35915 2.64404 2.65161 2.63489 2.05298 2.62655 2.05555 2.62558 2.05188 2.63229 2.05194 2.05042 2.65110 2.64734 2.62949 2.05469 2.63270 2.05538 2.63095 2.05151 2.62782 2.05165 2.05009 2.05664 2.05869 2.05846 2.81208 2.05677 2.05883 2.05669 2.80777 1.95870 2.09110 2.08800 2.10409 2.13237 2.08411 2.06670 2.08239 2.10668 2.09411 2.00210 2.17991 2.10010 2.06315 2.09693 2.12310 2.18224 2.01715 2.08379 1.95217 1.89754 1.86914 1.99386 1.87660 1.86856 2.15270 2.09807 2.03204 2.12943 2.08050 2.07325 2.13362 2.07412 2.07544 2.09813 2.09191 2.09314 2.09439 2.09531 2.09348 2.07875 2.10285 2.10158 2.12997 2.12225 2.03078 2.13189 2.07702 2.07422 2.13312 2.07240 2.07767 2.09576 2.09436 2.09306 2.09470 2.09487 2.09361 2.08005 2.10135 2.10177 1.92101 1.93222 1.88859 1.92466 1.89700 1.89950 1.92022 1.92195 1.90891 1.92574 1.89831 1.88819 1.97628 1.97277 1.78649 1.96638 1.88877 1.85793 -3.13736 0.00555 0.00427 -3.13600 -3.13979 0.00090 0.00176 -3.14074 -0.00666 3.08504 3.13363 -0.05786 -0.00476 3.14076 3.13773 0.00006 0.00354 -3.14045 -3.09064 0.04855 0.31991 -1.89807 2.37171 -2.87420 1.19101 -0.82240 0.00208 -3.13703 3.13969 0.00058 -1.95559 2.06469 0.07344 1.18375 -1.07916 -3.07041 -1.91017 1.20100 0.25476 -2.91725 2.32570 -0.84632 0.71859 -2.40145 -1.47532 1.68783 2.73237 -0.38766 3.10823 -0.03640 -0.00400 3.13455 -3.10896 0.03077 0.00425 -3.13920 0.00111 3.14050 -3.13746 0.00194 -0.00159 -3.14020 -3.14132 0.00326 0.00175 3.13967 -3.13764 0.00028 -0.00151 -3.13944 3.13710 -0.00083 -3.11610 0.01424 0.00500 3.13535 3.11094 -0.02976 -0.01026 3.13222 0.00559 -3.14003 -3.12477 0.01279 0.00492 -3.13883 -3.13757 0.00188 -0.01117 3.13554 3.13445 -0.00203 0.00606 -3.14064 -3.13338 0.00310 0.93031 -3.08674 -1.03733 3.01614 -1.00090 1.04851 -1.17046 1.09568 -3.13809 1.16525 -1.10269 3.11293 -3.02037 0.99488 -1.07269 -0.92834 3.08691 1.01935 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001632 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.673000e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 20 20 21 21 22 22 23 23 24 24 25 28 28 28 28 32 32 32 32 36 2 3 4 5 6 7 8 9 11 9 10 36 12 20 37 13 14 15 39 16 41 17 18 17 19 40 21 22 23 42 24 44 25 26 25 27 43 29 30 31 36 33 34 35 36 38 1.0848 1.3903 1.3919 1.4007 1.0854 1.3885 1.0836 1.3937 1.6385 1.3863 1.0852 1.4824 1.6181 1.6316 1.2484 1.3992 1.4032 1.3943 1.0864 1.3899 1.0877 1.3894 1.0858 1.3929 1.0858 1.085 1.4029 1.4009 1.3915 1.0873 1.3932 1.0877 1.3922 1.0856 1.3906 1.0857 1.0849 1.0883 1.0894 1.0893 1.4881 1.0884 1.0895 1.0883 1.4858 1.0365 -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|-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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 20 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 11 11 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 29 29 29 30 30 31 33 33 33 34 34 35 9 9 9 28 28 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 36 36 12 20 37 20 37 37 13 14 14 15 39 39 16 41 41 17 18 18 17 19 19 16 40 40 21 22 22 23 42 42 24 44 44 25 26 26 25 27 27 24 43 43 30 31 36 31 36 36 34 35 36 35 36 36 28 32 38 32 38 38 119.811 119.6338 120.5553 122.1764 119.41 118.4136 119.312 120.704 119.9839 114.7119 124.8982 120.3286 118.2103 120.1442 121.6451 125.0329 115.5749 119.3921 111.8513 108.7211 107.0936 114.2383 107.522 107.0607 123.3403 120.2111 116.4272 122.0076 119.2044 118.7877 122.2476 118.8383 118.914 120.2141 119.8576 119.9283 119.9998 120.0527 119.9473 119.1033 120.4847 120.4117 122.0376 121.5964 116.3551 122.1484 119.0048 118.8438 122.2185 118.7401 119.0414 120.078 119.9982 119.9234 120.0174 120.0271 119.9553 119.1782 120.3987 120.4224 110.0647 110.7082 108.2095 110.2769 108.6893 108.8325 110.0183 110.121 109.3712 110.3374 108.7646 108.1877 113.2321 113.0345 102.3591 112.6619 108.2154 106.4551 -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|-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|-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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 20 20 37 37 5 5 12 12 37 37 11 11 14 14 11 11 13 13 12 12 39 39 12 12 41 41 13 13 18 18 14 14 19 19 11 11 22 22 11 11 21 21 20 20 42 42 20 20 44 44 21 21 26 26 22 22 27 27 29 29 29 30 30 30 31 31 31 33 33 33 34 34 34 35 35 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 36 36 36 36 36 36 12 12 12 12 12 12 20 20 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 36 7 36 12 20 37 12 20 37 5 36 5 36 28 32 38 28 32 38 13 14 13 14 13 14 21 22 21 22 21 22 15 39 15 39 16 41 16 41 17 18 17 18 17 19 17 19 16 40 16 40 15 40 15 40 23 42 23 42 24 44 24 44 25 26 25 26 25 27 25 27 24 43 24 43 23 43 23 43 9 32 38 9 32 38 9 32 38 9 28 38 9 28 38 9 28 -179.7575 0.3183 0.2462 -179.678 -179.8981 0.0502 0.0982 -179.9535 -0.3794 176.767 179.5455 -3.3081 -0.2723 179.9503 179.779 0.0015 0.1983 -179.9394 -177.0903 2.772 18.3235 -108.7558 135.8841 -164.6799 68.2408 -47.1193 0.1226 -179.7349 179.8965 0.039 -112.0328 118.3144 4.218 67.8378 -61.815 -175.9114 -109.4494 68.8091 14.5913 -167.1502 133.2471 -48.4943 41.1771 -137.5832 -84.5243 96.7154 156.5586 -22.2018 178.0898 -2.0846 -0.2296 179.5959 -178.1312 1.7624 0.2442 -179.8622 0.0634 179.9372 -179.7629 0.1109 -0.0914 -179.9202 -179.9849 0.1863 0.1004 179.8903 -179.7734 0.0166 -0.0867 -179.8767 179.7423 -0.0478 -178.535 0.8205 0.2867 179.6422 178.2381 -1.7107 -0.5892 179.462 0.3219 -179.9098 -179.0346 0.7336 0.2829 -179.8411 -179.7684 0.1076 -0.6415 179.6522 179.5901 -0.1162 0.3479 -179.9459 -179.5282 0.1781 53.3156 -176.8429 -59.4198 172.8241 -57.3343 60.0888 -67.0493 62.7923 -179.7846 66.7962 -63.1464 178.3945 -173.0263 57.0311 -61.4279 -53.1598 176.8976 -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|-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|-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|-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 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 7 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 44 44 44 1.00e+00 60 F 0.000000 1.086026 0.000000 2.149879 1.392549 0.000000 2.149199 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0.22698 0.15431 0.24322 0.75355 0.51422 0.39006 0.55217 0.51645 0.22801 0.36804 0.26873 -0.46546 -0.07230 -0.02927 -0.17848 0.01395 0.01883 0.00851 0.00862 0.00940 1.10443 0.88462 0.22729 0.17097 0.23864 0.75220 0.51448 0.43025 0.52878 0.47802 0.27838 0.37143 0.13618 -0.17912 0.10038 -0.00324 0.15575 0.02069 0.01627 0.01049 0.00752 0.00459 1.10444 0.88464 0.23322 0.17105 0.23187 0.75351 0.52223 0.43023 0.52156 0.47258 0.21631 0.37387 0.19991 -0.17126 0.04729 0.03330 0.23239 0.01333 0.02497 0.00736 0.00685 0.00704 1.10442 0.88466 0.23249 0.16992 0.23538 0.75324 0.52323 0.43123 0.52538 0.46451 0.20274 0.36946 0.21996 0.00182 0.01705 0.04087 0.09623 0.01349 0.02233 0.00758 0.00734 0.00831 1.10442 0.88466 0.22754 0.16993 0.24033 0.75330 0.51413 0.43101 0.53515 0.46367 0.26738 0.37035 0.15398 0.08293 0.11607 0.03094 -0.01385 0.01831 0.01700 0.01184 0.00744 0.00435 1.10439 0.88470 0.23467 0.17326 0.23160 0.75173 0.52716 0.43846 0.51993 0.45591 0.17575 0.37257 0.23640 0.25219 -0.07604 0.02003 0.03281 0.01592 0.01906 0.00519 0.00848 0.00975 0.27290 0.49418 0.03576 -0.05792 0.00806 0.00599 0.01018 0.27291 0.49434 0.03573 -0.05056 0.01351 0.00626 0.00447 1.10439 0.88476 0.22795 0.22687 0.18201 0.74221 0.53677 0.53637 0.45324 0.52578 0.33780 0.32264 0.17374 0.09595 0.04598 0.00876 -0.04756 0.01683 0.00919 0.01193 0.01341 0.00503 0.26863 0.45543 -0.00034 0.04065 0.00636 0.00852 0.00829 0.27130 0.47262 0.01350 -0.01435 0.01351 0.00482 0.00326 0.27199 0.46908 0.01956 0.00030 0.00545 0.01259 0.00344 1.10438 0.88480 0.22085 0.21715 0.19937 0.74085 0.52430 0.51804 0.48550 0.52231 0.30438 0.29100 0.22965 0.07961 0.02449 -0.02913 -0.03531 0.01362 0.00960 0.01253 0.01444 0.00636 0.27187 0.47011 0.02080 0.00640 0.00520 0.01288 0.00379 0.27108 0.47456 0.01433 0.00115 0.01356 0.00445 0.00366 0.27003 0.46818 -0.00326 -0.00648 0.00505 0.00563 0.01098 1.09541 0.89598 0.25920 0.27586 0.25064 0.86014 0.60906 0.62969 0.59466 0.66475 0.38670 0.42675 0.37210 -0.46202 0.00737 -0.01493 -0.06386 0.00934 0.00895 0.00585 0.00859 0.00542 0.25961 0.53966 0.32380 -0.09880 0.00481 0.00225 0.00430 0.25391 0.36903 0.02042 0.06810 0.00832 0.02965 0.00758 0.27353 0.48716 0.05148 -0.02796 0.00591 0.00464 0.01433 0.27298 0.49695 0.04083 -0.02404 0.00783 0.01110 0.00557 0.27392 0.49586 0.05461 -0.08060 0.00616 0.01003 0.00784 0.27348 0.48602 0.03576 -0.02430 0.01374 0.00601 0.00451 0.27279 0.49472 0.03546 -0.03104 0.00556 0.00594 0.01290 0.27347 0.48900 0.04589 -0.05069 0.00766 0.00595 0.01051 Mulliken charges: 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 H C C C C H C H C H B C C C C C C H H C C C C C C H H C H H H C H H H N H H H H H H H H 0.231039 -0.171719 -0.149440 -0.560796 -0.194890 0.247681 -0.176004 0.230349 0.083526 0.215149 -0.335865 -0.306021 -0.033001 0.006338 -0.156834 -0.257319 -0.575826 0.223681 0.217816 0.481320 -0.249018 -0.316710 -0.331621 -0.390894 -0.393934 0.230842 0.223347 -0.414039 0.212461 0.235333 0.217598 -0.338778 0.208949 0.217194 0.249861 0.174352 -0.035639 0.242986 0.190907 0.188769 0.232176 0.204792 0.203669 0.218212 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 73 74 75 76 77 78 79 80 81 82 O O O O O V V V V V -0.324218 -0.319889 -0.307550 -0.304679 -0.291041 0.030251 0.040393 0.043673 0.045847 0.047821 1.148779 1.169167 1.115827 1.206527 1.143314 0.169331 1.184228 0.151851 0.162106 0.327867 8.510483005129D+02 3.4948 -9.8813 -0.3625 10.4873 -89.8534 -161.3703 -131.5943 -48.0643 -0.7600 -2.6250 37.7526 -33.7643 -3.9883 -48.0643 -0.7600 -2.6250 -1372.1771 -1058.2397 142.8666 -733.9495 -545.0436 47.1535 -574.2194 -303.5878 39.9897 -15.0148 -14592.3133 -9084.2531 -2612.7517 -4975.3965 1232.8502 -4657.1648 134.3242 1227.0138 168.6312 -5127.9292 -3324.9930 -1908.7605 -55.3372 357.5834 -1296.4152 0 -854.8969686 3.901E-9 2.303E-6 28.0681344,-25.1029557,-2.9651787,-35.7346284,-0.565047,-1.9516449 C01 [X(C20H22B1N1)] 1.3749415 -3.887585 -0.14262 -0.000001865 0.000002318 0.000002029 -0.000003331 0.000000758 0.000002130 0.000000126 0.000003203 0.000000661 -0.000003152 0.000000111 0.000002925 0.000001689 0.000004521 0.000002362 0.000000177 0.000003242 0.000000896 0.000000654 -0.000001589 0.000002311 -0.000002135 0.000000538 0.000003583 0.000001336 0.000000035 0.000001040 0.000000633 -0.000001203 0.000001090 0.000000512 0.000001667 -0.000004409 0.000002731 -0.000002197 -0.000002444 0.000000964 0.000001563 -0.000004169 0.000001788 0.000000836 -0.000000679 0.000001548 0.000001748 -0.000005090 0.000001027 0.000003921 -0.000000745 0.000001175 0.000003183 -0.000001531 0.000001515 0.000001771 -0.000004618 0.000001562 0.000003850 -0.000000900 0.000000639 -0.000003883 0.000003443 -0.000001300 0.000000173 -0.000002200 0.000001536 -0.000000573 -0.000002767 -0.000000247 -0.000004223 -0.000002181 0.000000001 -0.000001622 0.000000793 0.000000043 -0.000002551 -0.000001281 -0.000001565 -0.000003891 -0.000001363 0.000001892 -0.000003650 -0.000001801 -0.000001173 -0.000000795 0.000000878 -0.000003791 -0.000002138 0.000001124 0.000000428 -0.000003618 0.000000995 -0.000001462 -0.000002712 0.000002693 -0.000001385 -0.000000719 0.000001394 -0.000002615 -0.000000462 0.000005696 -0.000000238 0.000000016 0.000001816 -0.000000368 0.000002464 0.000002488 -0.000000310 0.000002880 -0.000002281 -0.000000088 -0.000001244 -0.000000485 -0.000000197 0.000002215 0.000007596 0.000001316 -0.000001081 -0.000003020 0.000001654 0.000004131 -0.000003110 0.000001109 0.000001496 -0.000000359 -0.000001801 -0.000001641 0.000000964 0.000000316 -0.000004649 -0.000002747 0.000000650 -0.000002197 -0.000000728 265.0316999999999 AuxInfo=1/0/N:28,32,17,25,15,16,23,24,2,4,13,14,21,22,3,7,12,20,5,9,11,36/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4,22.4/rA:44nHC3C3C3C3HC3HC3HB4C3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHN4HHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s12;s12;s13;s14;s15s16;s15;s16;s11;s20;s20;s21;s22;s23s24;s23;s24;;s28;s28;s28;;s32;s32;s32;s9s28s32;s11;s36;s13;s17;s14;s21;s25;s22;/rC:.5039,.4072,.4423;1.5793,.3102,.338;2.3787,1.4478,.3332;2.1471,-.9542,.2102;3.7711,1.3804,.1966;1.9168,2.4242,.4394;3.5245,-1.0707,.0792;1.5264,-1.8423,.2129;4.2829,.0898,.0757;3.9815,-2.0498,-.0206;4.768,2.6776,.1067;4.0575,4.0226,.6584;3.6688,5.0818,-.1689;3.7674,4.1583,2.0246;3.023,6.2118,.3313;3.1241,5.2781,2.5384;2.7461,6.3153,1.6889;2.7376,7.014,-.3425;2.9183,5.3466,3.6024;5.3355,2.7972,-1.4184;4.5164,2.5801,-2.5364;6.6784,3.0984,-1.6803;5.0049,2.6522,-3.8373;7.1848,3.1683,-2.9763;6.3479,2.9411,-4.0634;4.3393,2.4793,-4.6774;8.2325,3.4022,-3.1383;6.1844,-.4812,-1.4112;5.7146,.1503,-2.1628;7.2687,-.4007,-1.4802;5.8744,-1.5185,-1.5312;6.4015,-.7541,1.0392;6.098,-1.7983,.9932;7.4828,-.675,.9321;6.0813,-.3123,1.9808;5.7553,-.0039,-.0686;5.7469,2.44,.8442;6.0515,.9841,.0339;3.8773,5.0268,-1.2337;2.2454,7.1934,2.0832;4.0545,3.3587,2.7039;3.4678,2.3374,-2.3826;6.7355,2.993,-5.0753;7.3462,3.2827,-.8418; Gaussian 16 GINC-IRENE3816 ZOUBRITL Me_Ph-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.0316999999999 AuxInfo=1/0/N:28,32,17,25,15,16,23,24,2,4,13,14,21,22,3,7,12,20,5,9,11,36/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4,22.4/rA:44nHC3C3C3C3HC3HC3HB4C3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHN4HHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;s12;s12;s13;s14;s15s16;s15;s16;s11;s20;s20;s21;s22;s23s24;s23;s24;;s28;s28;s28;;s32;s32;s32;s9s28s32;s11;s36;s13;s17;s14;s21;s25;s22;/rC:.5039,.4072,.4423;1.5793,.3102,.338;2.3787,1.4478,.3332;2.1471,-.9542,.2102;3.7711,1.3804,.1966;1.9168,2.4242,.4394;3.5245,-1.0707,.0792;1.5264,-1.8423,.2129;4.2829,.0898,.0757;3.9815,-2.0498,-.0206;4.768,2.6776,.1067;4.0575,4.0226,.6584;3.6688,5.0818,-.1689;3.7674,4.1583,2.0246;3.023,6.2118,.3313;3.1241,5.2781,2.5384;2.7461,6.3153,1.6889;2.7376,7.014,-.3425;2.9183,5.3466,3.6024;5.3355,2.7972,-1.4184;4.5164,2.5801,-2.5364;6.6784,3.0984,-1.6803;5.0049,2.6522,-3.8373;7.1848,3.1683,-2.9763;6.3479,2.9411,-4.0634;4.3393,2.4793,-4.6774;8.2325,3.4022,-3.1383;6.1844,-.4812,-1.4112;5.7146,.1503,-2.1628;7.2687,-.4007,-1.4802;5.8744,-1.5185,-1.5312;6.4015,-.7541,1.0392;6.098,-1.7983,.9932;7.4828,-.675,.9321;6.0813,-.3123,1.9808;5.7553,-.0039,-.0686;5.7469,2.44,.8442;6.0515,.9841,.0339;3.8773,5.0268,-1.2337;2.2454,7.1934,2.0832;4.0545,3.3587,2.7039;3.4678,2.3374,-2.3826;6.7355,2.993,-5.0753;7.3462,3.2827,-.8418; Me_Ph-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 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 20 20 21 21 22 22 23 23 24 24 25 28 28 28 28 32 32 32 32 36 2 3 4 5 6 7 8 9 11 9 10 36 12 20 37 13 14 15 39 16 41 17 18 17 19 40 21 22 23 42 24 44 25 26 25 27 43 29 30 31 36 33 34 35 36 38 1.0848 1.3903 1.3919 1.4007 1.0854 1.3885 1.0836 1.3937 1.6385 1.3863 1.0852 1.4824 1.6181 1.6316 1.2484 1.3992 1.4032 1.3943 1.0864 1.3899 1.0877 1.3894 1.0858 1.3929 1.0858 1.085 1.4029 1.4009 1.3915 1.0873 1.3932 1.0877 1.3922 1.0856 1.3906 1.0857 1.0849 1.0883 1.0894 1.0893 1.4881 1.0884 1.0895 1.0883 1.4858 1.0365 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|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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 20 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 11 11 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 29 29 29 30 30 31 33 33 33 34 34 35 9 9 9 28 28 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 36 36 12 20 37 20 37 37 13 14 14 15 39 39 16 41 41 17 18 18 17 19 19 16 40 40 21 22 22 23 42 42 24 44 44 25 26 26 25 27 27 24 43 43 30 31 36 31 36 36 34 35 36 35 36 36 28 32 38 32 38 38 119.811 119.6338 120.5553 122.1764 119.41 118.4136 119.312 120.704 119.9839 114.7119 124.8982 120.3286 118.2103 120.1442 121.6451 125.0329 115.5749 119.3921 111.8513 108.7211 107.0936 114.2383 107.522 107.0607 123.3403 120.2111 116.4272 122.0076 119.2044 118.7877 122.2476 118.8383 118.914 120.2141 119.8576 119.9283 119.9998 120.0527 119.9473 119.1033 120.4847 120.4117 122.0376 121.5964 116.3551 122.1484 119.0048 118.8438 122.2185 118.7401 119.0414 120.078 119.9982 119.9234 120.0174 120.0271 119.9553 119.1782 120.3987 120.4224 110.0647 110.7082 108.2095 110.2769 108.6893 108.8325 110.0183 110.121 109.3712 110.3374 108.7646 108.1877 113.2321 113.0345 102.3591 112.6619 108.2154 106.4551 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|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|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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 20 20 37 37 5 5 12 12 37 37 11 11 14 14 11 11 13 13 12 12 39 39 12 12 41 41 13 13 18 18 14 14 19 19 11 11 22 22 11 11 21 21 20 20 42 42 20 20 44 44 21 21 26 26 22 22 27 27 29 29 29 30 30 30 31 31 31 33 33 33 34 34 34 35 35 35 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 36 36 36 36 36 36 12 12 12 12 12 12 20 20 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 36 7 36 12 20 37 12 20 37 5 36 5 36 28 32 38 28 32 38 13 14 13 14 13 14 21 22 21 22 21 22 15 39 15 39 16 41 16 41 17 18 17 18 17 19 17 19 16 40 16 40 15 40 15 40 23 42 23 42 24 44 24 44 25 26 25 26 25 27 25 27 24 43 24 43 23 43 23 43 9 32 38 9 32 38 9 32 38 9 28 38 9 28 38 9 28 38 -179.7575 0.3183 0.2462 -179.678 -179.8981 0.0502 0.0982 -179.9535 -0.3794 176.767 179.5455 -3.3081 -0.2723 179.9503 179.779 0.0015 0.1983 -179.9394 -177.0903 2.772 18.3235 -108.7558 135.8841 -164.6799 68.2408 -47.1193 0.1226 -179.7349 179.8965 0.039 -112.0328 118.3144 4.218 67.8378 -61.815 -175.9114 -109.4494 68.8091 14.5913 -167.1502 133.2471 -48.4943 41.1771 -137.5832 -84.5243 96.7154 156.5586 -22.2018 178.0898 -2.0846 -0.2296 179.5959 -178.1312 1.7624 0.2442 -179.8622 0.0634 179.9372 -179.7629 0.1109 -0.0914 -179.9202 -179.9849 0.1863 0.1004 179.8903 -179.7734 0.0166 -0.0867 -179.8767 179.7423 -0.0478 -178.535 0.8205 0.2867 179.6422 178.2381 -1.7107 -0.5892 179.462 0.3219 -179.9098 -179.0346 0.7336 0.2829 -179.8411 -179.7684 0.1076 -0.6415 179.6522 179.5901 -0.1162 0.3479 -179.9459 -179.5282 0.1781 53.3156 -176.8429 -59.4198 172.8241 -57.3343 60.0888 -67.0493 62.7923 -179.7846 66.7962 -63.1464 178.3945 -173.0263 57.0311 -61.4279 -53.1598 176.8976 58.4385 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|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|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|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. 0.00094 0.00150 0.00319 0.00369 0.00450 0.00889 0.01271 0.01393 0.01636 0.01718 0.01729 0.01739 0.01759 0.01771 0.01793 0.02058 0.02130 0.02182 0.02307 0.02450 0.02488 0.02506 0.02528 0.02578 0.02586 0.02610 0.02731 0.02809 0.02828 0.02974 0.02998 0.03019 0.03142 0.04053 0.04249 0.04664 0.04772 0.04791 0.04868 0.04870 0.05304 0.05579 0.05728 0.10872 0.10881 0.11052 0.11456 0.11470 0.11698 0.12048 0.12093 0.12208 0.12226 0.12241 0.12547 0.12790 0.12800 0.13182 0.13809 0.14032 0.14731 0.15279 0.15796 0.16526 0.16929 0.17259 0.17496 0.17884 0.18073 0.18283 0.18557 0.18741 0.19374 0.19403 0.19451 0.19471 0.19490 0.19499 0.20649 0.21471 0.22368 0.23835 0.24870 0.25864 0.27655 0.27797 0.31039 0.32580 0.34079 0.34880 0.35021 0.35088 0.35133 0.35152 0.35241 0.35415 0.35501 0.35611 0.35628 0.35706 0.35723 0.35772 0.35788 0.35877 0.35932 0.35991 0.36025 0.36044 0.36332 0.37669 0.38373 0.41211 0.41280 0.41420 0.41698 0.42289 0.46349 0.47134 0.47273 0.47416 0.47546 0.48159 0.51005 0.51129 0.51433 0.67449 Angle between quadratic step and forces= 76.31 degrees. 1 2 0.00027949 0.00000005 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.05002 2.62736 2.63027 2.64694 2.05106 2.62381 2.04775 2.63370 3.09629 2.61972 2.05065 2.80137 3.05771 3.08329 2.35914 2.64403 2.65161 2.63489 2.05298 2.62654 2.05554 2.62557 2.05187 2.63229 2.05194 2.05042 2.65109 2.64734 2.62948 2.05468 2.63270 2.05537 2.63095 2.05151 2.62781 2.05164 2.05008 2.05663 2.05869 2.05846 2.81209 2.05677 2.05882 2.05668 2.80776 1.95869 2.09110 2.08800 2.10409 2.13238 2.08410 2.06671 2.08239 2.10668 2.09411 2.00210 2.17988 2.10013 2.06316 2.09691 2.12311 2.18224 2.01716 2.08378 1.95217 1.89754 1.86914 1.99383 1.87661 1.86856 2.15270 2.09808 2.03204 2.12943 2.08051 2.07324 2.13362 2.07412 2.07544 2.09813 2.09191 2.09314 2.09439 2.09531 2.09348 2.07874 2.10285 2.10158 2.12996 2.12226 2.03078 2.13189 2.07702 2.07422 2.13312 2.07241 2.07766 2.09576 2.09436 2.09306 2.09470 2.09487 2.09362 2.08005 2.10135 2.10177 1.92099 1.93222 1.88861 1.92469 1.89699 1.89949 1.92018 1.92197 1.90889 1.92575 1.89830 1.88823 1.97627 1.97282 1.78650 1.96632 1.88871 1.85799 -3.13736 0.00556 0.00430 -3.13597 -3.13981 0.00088 0.00171 -3.14078 -0.00662 3.08517 3.13366 -0.05774 -0.00475 3.14072 3.13773 0.00003 0.00346 -3.14054 -3.09081 0.04838 0.31980 -1.89815 2.37162 -2.87421 1.19103 -0.82239 0.00214 -3.13697 3.13979 0.00068 -1.95534 2.06498 0.07362 1.18399 -1.07888 -3.07023 -1.91025 1.20095 0.25467 -2.91732 2.32560 -0.84639 0.71868 -2.40128 -1.47523 1.68800 2.73246 -0.38749 3.10825 -0.03638 -0.00401 3.13454 -3.10898 0.03076 0.00426 -3.13919 0.00111 3.14050 -3.13745 0.00194 -0.00160 -3.14020 -3.14133 0.00325 0.00175 3.13968 -3.13764 0.00029 -0.00151 -3.13944 3.13710 -0.00083 -3.11602 0.01432 0.00500 3.13535 3.11084 -0.02986 -0.01028 3.13220 0.00562 -3.14002 -3.12474 0.01280 0.00494 -3.13882 -3.13755 0.00188 -0.01120 3.13552 3.13444 -0.00203 0.00607 -3.14065 -3.13336 0.00311 0.93053 -3.08649 -1.03707 3.01635 -1.00067 1.04875 -1.17023 1.09593 -3.13783 1.16581 -1.10211 3.11357 -3.01988 0.99538 -1.07212 -0.92781 3.08745 1.01994 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 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-0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 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 0.00001 -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 0.00002 -0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00004 -0.00003 0.00002 -0.00001 0.00001 -0.00004 0.00001 -0.00006 -0.00001 0.00006 0.00005 -0.00006 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00005 0.00004 -0.00004 -0.00013 -0.00003 -0.00012 -0.00000 0.00003 -0.00000 0.00003 0.00008 0.00009 0.00017 0.00017 0.00012 0.00011 0.00011 0.00003 0.00001 0.00001 -0.00006 -0.00007 -0.00010 -0.00010 -0.00022 -0.00026 -0.00016 -0.00022 -0.00025 -0.00016 0.00010 0.00008 0.00010 0.00008 0.00011 0.00008 -0.00010 -0.00018 -0.00010 -0.00018 -0.00009 -0.00017 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00000 -0.00000 0.00010 0.00010 0.00003 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00020 -0.00022 -0.00022 -0.00018 -0.00020 -0.00021 -0.00020 -0.00022 -0.00022 -0.00055 -0.00056 -0.00062 -0.00048 -0.00049 -0.00055 -0.00051 -0.00052 -0.00058 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 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 0.00001 -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 0.00002 -0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00004 -0.00003 0.00002 -0.00001 0.00001 -0.00004 0.00001 -0.00006 -0.00001 0.00006 0.00005 -0.00006 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00005 0.00004 -0.00004 -0.00013 -0.00003 -0.00012 -0.00000 0.00003 -0.00000 0.00003 0.00008 0.00009 0.00017 0.00017 0.00012 0.00011 0.00011 0.00003 0.00001 0.00001 -0.00006 -0.00007 -0.00010 -0.00010 -0.00022 -0.00026 -0.00016 -0.00022 -0.00025 -0.00016 0.00010 0.00008 0.00010 0.00008 0.00011 0.00008 -0.00010 -0.00018 -0.00010 -0.00018 -0.00009 -0.00017 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00000 -0.00000 0.00010 0.00010 0.00003 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00020 -0.00022 -0.00022 -0.00018 -0.00020 -0.00021 -0.00020 -0.00022 -0.00022 -0.00055 -0.00056 -0.00062 -0.00048 -0.00049 -0.00055 -0.00051 -0.00052 -0.00058 2.05002 2.62737 2.63028 2.64694 2.05106 2.62382 2.04775 2.63370 3.09628 2.61972 2.05066 2.80137 3.05770 3.08329 2.35915 2.64404 2.65161 2.63489 2.05298 2.62655 2.05555 2.62558 2.05188 2.63229 2.05194 2.05042 2.65110 2.64734 2.62949 2.05469 2.63270 2.05538 2.63095 2.05151 2.62782 2.05165 2.05008 2.05664 2.05869 2.05846 2.81208 2.05677 2.05883 2.05669 2.80777 1.95870 2.09110 2.08800 2.10409 2.13237 2.08411 2.06670 2.08239 2.10668 2.09412 2.00210 2.17991 2.10010 2.06315 2.09693 2.12310 2.18224 2.01715 2.08379 1.95217 1.89753 1.86914 1.99385 1.87660 1.86856 2.15270 2.09807 2.03204 2.12943 2.08050 2.07325 2.13362 2.07412 2.07544 2.09813 2.09191 2.09314 2.09439 2.09531 2.09348 2.07875 2.10285 2.10158 2.12997 2.12225 2.03078 2.13189 2.07702 2.07422 2.13312 2.07240 2.07767 2.09576 2.09436 2.09306 2.09470 2.09487 2.09361 2.08005 2.10135 2.10177 1.92101 1.93222 1.88859 1.92467 1.89700 1.89950 1.92022 1.92195 1.90891 1.92574 1.89831 1.88820 1.97628 1.97277 1.78649 1.96638 1.88877 1.85794 -3.13736 0.00555 0.00427 -3.13601 -3.13979 0.00090 0.00176 -3.14074 -0.00666 3.08503 3.13363 -0.05786 -0.00476 3.14076 3.13773 0.00006 0.00354 -3.14045 -3.09064 0.04855 0.31993 -1.89804 2.37173 -2.87418 1.19104 -0.82238 0.00208 -3.13703 3.13969 0.00058 -1.95557 2.06472 0.07345 1.18377 -1.07913 -3.07039 -1.91015 1.20102 0.25477 -2.91724 2.32571 -0.84630 0.71858 -2.40146 -1.47533 1.68782 2.73237 -0.38767 3.10824 -0.03640 -0.00400 3.13455 -3.10897 0.03077 0.00425 -3.13920 0.00111 3.14050 -3.13745 0.00193 -0.00159 -3.14019 -3.14132 0.00326 0.00175 3.13967 -3.13764 0.00028 -0.00151 -3.13944 3.13710 -0.00083 -3.11610 0.01425 0.00500 3.13535 3.11094 -0.02976 -0.01026 3.13222 0.00559 -3.14003 -3.12477 0.01279 0.00492 -3.13883 -3.13757 0.00188 -0.01117 3.13554 3.13445 -0.00203 0.00606 -3.14064 -3.13338 0.00310 0.93033 -3.08671 -1.03730 3.01617 -1.00088 1.04854 -1.17043 1.09571 -3.13806 1.16526 -1.10267 3.11295 -3.02036 0.99489 -1.07267 -0.92832 3.08692 1.01936 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001618 0.000279 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.826483e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 20 20 21 21 22 22 23 23 24 24 25 28 28 28 28 32 32 32 32 36 2 3 4 5 6 7 8 9 11 9 10 36 12 20 37 13 14 15 39 16 41 17 18 17 19 40 21 22 23 42 24 44 25 26 25 27 43 29 30 31 36 33 34 35 36 38 1.0848 1.3903 1.3919 1.4007 1.0854 1.3885 1.0836 1.3937 1.6385 1.3863 1.0852 1.4824 1.6181 1.6316 1.2484 1.3992 1.4032 1.3943 1.0864 1.3899 1.0877 1.3894 1.0858 1.3929 1.0858 1.085 1.4029 1.4009 1.3915 1.0873 1.3932 1.0877 1.3922 1.0856 1.3906 1.0857 1.0849 1.0883 1.0894 1.0893 1.4881 1.0884 1.0895 1.0883 1.4858 1.0365 -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|-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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 20 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 11 11 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 29 29 29 30 30 31 33 33 33 34 34 35 9 9 9 28 28 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 36 36 12 20 37 20 37 37 13 14 14 15 39 39 16 41 41 17 18 18 17 19 19 16 40 40 21 22 22 23 42 42 24 44 44 25 26 26 25 27 27 24 43 43 30 31 36 31 36 36 34 35 36 35 36 36 28 32 38 32 38 38 119.811 119.6338 120.5553 122.1764 119.41 118.4136 119.312 120.704 119.9839 114.7119 124.8982 120.3286 118.2103 120.1442 121.6451 125.0329 115.5749 119.3921 111.8513 108.7211 107.0936 114.2383 107.522 107.0607 123.3403 120.2111 116.4272 122.0076 119.2044 118.7877 122.2476 118.8383 118.914 120.2141 119.8576 119.9283 119.9998 120.0527 119.9473 119.1033 120.4847 120.4117 122.0376 121.5964 116.3551 122.1484 119.0048 118.8438 122.2185 118.7401 119.0414 120.078 119.9982 119.9234 120.0174 120.0271 119.9553 119.1782 120.3987 120.4224 110.0647 110.7082 108.2095 110.2769 108.6893 108.8325 110.0183 110.121 109.3712 110.3374 108.7646 108.1877 113.2321 113.0345 102.3591 112.6619 108.2154 106.4551 -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|-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|-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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 5 5 20 20 37 37 5 5 12 12 37 37 11 11 14 14 11 11 13 13 12 12 39 39 12 12 41 41 13 13 18 18 14 14 19 19 11 11 22 22 11 11 21 21 20 20 42 42 20 20 44 44 21 21 26 26 22 22 27 27 29 29 29 30 30 30 31 31 31 33 33 33 34 34 34 35 35 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 36 36 36 36 36 36 12 12 12 12 12 12 20 20 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 36 7 36 12 20 37 12 20 37 5 36 5 36 28 32 38 28 32 38 13 14 13 14 13 14 21 22 21 22 21 22 15 39 15 39 16 41 16 41 17 18 17 18 17 19 17 19 16 40 16 40 15 40 15 40 23 42 23 42 24 44 24 44 25 26 25 26 25 27 25 27 24 43 24 43 23 43 23 43 9 32 38 9 32 38 9 32 38 9 28 38 9 28 38 9 28 -179.7575 0.3183 0.2462 -179.678 -179.8981 0.0502 0.0982 -179.9535 -0.3794 176.767 179.5455 -3.3081 -0.2723 179.9503 179.779 0.0015 0.1983 -179.9394 -177.0903 2.772 18.3235 -108.7558 135.8841 -164.6799 68.2408 -47.1193 0.1226 -179.7349 179.8965 0.039 -112.0328 118.3144 4.218 67.8378 -61.815 -175.9114 -109.4494 68.8091 14.5913 -167.1502 133.2471 -48.4943 41.1771 -137.5832 -84.5243 96.7154 156.5586 -22.2018 178.0898 -2.0846 -0.2296 179.5959 -178.1312 1.7624 0.2442 -179.8622 0.0634 179.9372 -179.7629 0.1109 -0.0914 -179.9202 -179.9849 0.1863 0.1004 179.8903 -179.7734 0.0166 -0.0867 -179.8767 179.7423 -0.0478 -178.535 0.8205 0.2867 179.6422 178.2381 -1.7107 -0.5892 179.462 0.3219 -179.9098 -179.0346 0.7336 0.2829 -179.8411 -179.7684 0.1076 -0.6415 179.6522 179.5901 -0.1162 0.3479 -179.9459 -179.5282 0.1781 53.3156 -176.8429 -59.4198 172.8241 -57.3343 60.0888 -67.0493 62.7923 -179.7846 66.7962 -63.1464 178.3945 -173.0263 57.0311 -61.4279 -53.1598 176.8976 -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|-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|-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|-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 1.084822 0.000000 2.146979 1.390337 0.000000 2.146476 1.391878 2.416182 0.000000 3.417899 2.443182 1.400701 2.843871 0.000000 2.462634 2.143155 1.085372 3.393933 2.141681 0.000000 3.382281 2.399455 2.778459 1.388460 2.466250 3.863729 0.000000 2.481600 2.156807 3.400826 1.083622 3.927490 4.290325 2.146134 0.000000 3.810002 2.725208 2.352988 2.381049 1.393691 3.343702 1.386297 3.369044 0.000000 4.283093 3.386547 3.863579 2.149103 3.443537 4.948872 1.085157 2.474949 2.162850 0.000000 4.842523 3.978161 2.696789 4.479881 1.638487 2.881721 3.949258 5.563219 2.633098 4.794092 0.000000 5.074047 4.475023 3.090947 5.349611 2.697469 2.680583 5.153709 6.403313 3.982137 6.110708 1.618071 0.000000 5.678210 5.233638 3.888790 6.236328 3.720793 3.240748 6.159154 7.258047 5.035610 7.140011 2.657892 1.399163 0.000000 5.217742 4.737087 3.483728 5.661674 3.325376 2.990752 5.584400 6.656734 4.540593 6.539811 2.621439 1.403169 2.382033 0.000000 6.328605 6.075581 4.807376 7.220260 4.890779 3.947290 7.304029 8.192821 6.255529 8.324442 3.947887 2.443327 1.394321 2.763694 0.000000 5.914816 5.648738 4.482223 6.724313 4.592899 3.742768 6.820187 7.659087 5.858919 7.809098 3.921527 2.445807 2.768594 1.389906 2.398615 0.000000 6.441045 6.264760 5.066128 7.442447 5.256450 4.170078 7.599276 8.379316 6.612198 8.626884 4.452410 2.835144 2.413362 2.410019 1.389390 1.392947 0.000000 7.018197 6.837063 5.618555 8.009072 5.752890 4.727719 8.133790 8.955989 7.106870 9.154422 4.809200 3.419437 2.151869 3.849450 1.085804 3.385596 2.148187 0.000000 6.341338 6.149287 5.116586 7.197281 5.296882 4.421259 7.345819 8.068848 6.475644 8.304374 4.771245 3.423102 3.854387 2.150000 3.385183 1.085839 2.151616 4.286580 0.000000 5.702539 4.835195 3.692132 5.185613 2.657607 3.908740 4.525813 6.220612 3.266544 5.223106 1.631607 2.729094 3.091678 4.020618 4.479782 5.167345 5.360674 5.068335 6.127828 0.000000 5.449291 4.694827 3.753228 5.064402 3.076389 3.954486 4.599303 6.004753 3.616528 5.296407 2.656832 3.535309 3.547086 4.884084 4.862415 5.913693 5.910887 5.257072 6.920417 1.402897 0.000000 7.062030 6.152071 5.026533 6.366259 3.863492 5.255504 5.515808 7.385014 4.227720 6.044188 2.649497 3.632151 3.908390 4.829386 5.205878 5.931382 6.096056 5.714098 6.862875 1.400910 2.382357 0.000000 6.604112 5.886672 5.073533 6.128172 4.405930 5.280048 5.602713 6.978893 4.732721 6.141971 3.951196 4.794522 4.598396 6.177506 5.828904 7.147246 7.004240 6.031582 8.183091 2.445760 1.391463 2.766307 0.000000 7.996557 7.111584 6.083704 7.247496 4.991706 6.322371 6.379886 8.203375 5.216587 6.799005 3.947937 4.870375 4.889232 6.137328 6.125598 7.166030 7.167176 6.442294 8.137959 2.446334 2.767607 1.393164 2.399950 0.000000 7.802220 7.002389 6.108568 7.147217 5.217582 6.338549 6.420832 8.025904 5.433778 6.844970 4.467081 5.358256 5.189102 6.723352 6.408234 7.709612 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2.471961 2.779675 3.902375 7.061661 4.838668 4.278958 4.287089 0.000000 0.3314735 0.2559164 0.1811026 1 -854.896968645 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 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. CalDSu exits because no D1Ps are significant. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.27D-14 1.00D-09 XBig12= 1.30D+02 2.87D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.27D-14 1.00D-09 XBig12= 1.28D+01 4.02D-01. 132 vectors produced by pass 2 Test12= 4.27D-14 1.00D-09 XBig12= 3.44D-01 4.71D-02. 132 vectors produced by pass 3 Test12= 4.27D-14 1.00D-09 XBig12= 3.53D-03 4.07D-03. 132 vectors produced by pass 4 Test12= 4.27D-14 1.00D-09 XBig12= 3.18D-05 4.54D-04. 132 vectors produced by pass 5 Test12= 4.27D-14 1.00D-09 XBig12= 2.40D-07 3.32D-05. 132 vectors produced by pass 6 Test12= 4.27D-14 1.00D-09 XBig12= 1.61D-09 2.71D-06. 60 vectors produced by pass 7 Test12= 4.27D-14 1.00D-09 XBig12= 9.72D-12 1.87D-07. 3 vectors produced by pass 8 Test12= 4.27D-14 1.00D-09 XBig12= 6.09D-14 1.39D-08. 2 vectors produced by pass 9 Test12= 4.27D-14 1.00D-09 XBig12= 3.72D-16 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 989 with 135 vectors. Isotropic polarizability for W= 0.000000 289.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 73 74 75 76 77 78 79 80 81 82 O O O O O V V V V V -0.324218 -0.319889 -0.307550 -0.304679 -0.291041 0.030251 0.040393 0.043673 0.045847 0.047821 1.148779 1.169167 1.115827 1.206527 1.143314 0.169331 1.184228 0.151851 0.162106 0.327867 8.510483007218D+02 PT527291S 2021-04-14T18:48:03.000 -10.29492 -10.29108 -10.28262 -10.27832 -10.27794 -10.27728 -10.27440 -10.27077 -10.26974 -10.26651 -10.26582 -10.26526 -10.25944 -10.25745 -10.25447 -10.24461 -6.76801 -1.13349 -0.96513 -0.94406 -0.93155 -0.86809 -0.86456 -0.85716 -0.83291 -0.83143 -0.82074 -0.81662 -0.79929 -0.72967 -0.70061 -0.68434 -0.68405 -0.67233 -0.66687 -0.64900 -0.63765 -0.60871 -0.60457 -0.58702 -0.58175 -0.55097 -0.54631 -0.53517 -0.53216 -0.52571 -0.52152 -0.51358 -0.51154 -0.50891 -0.50557 -0.49791 -0.49224 -0.48103 -0.47748 -0.46988 -0.45687 -0.44803 -0.43822 -0.43520 -0.42805 -0.40802 -0.39734 -0.37207 -0.36565 -0.35625 -0.34022 -0.32422 -0.31989 -0.30755 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0.52564 0.45356 0.33835 0.25689 0.19295 -0.11662 0.01882 0.06972 0.02165 0.01373 0.01114 0.02011 0.00768 0.00637 1.10441 0.88470 0.18317 0.22640 0.22846 0.75397 0.45211 0.51485 0.51536 0.44868 0.33310 0.19882 0.25399 0.00108 0.04429 -0.02433 0.07922 0.01718 0.00689 0.01419 0.01078 0.01001 1.10439 0.88473 0.18353 0.21951 0.23668 0.75216 0.45386 0.50353 0.52993 0.45413 0.35476 0.26192 0.17067 0.35695 0.04192 0.04595 -0.03727 0.01610 0.01183 0.01782 0.00539 0.00734 0.27311 0.49648 0.03937 -0.05692 0.00623 0.00997 0.00809 0.27311 0.49698 0.03985 -0.05208 0.00595 0.00463 0.01373 1.10456 0.88457 0.22698 0.15431 0.24322 0.75355 0.51422 0.39006 0.55217 0.51645 0.22801 0.36804 0.26873 -0.46546 -0.07230 -0.02927 -0.17848 0.01395 0.01883 0.00851 0.00862 0.00940 1.10443 0.88462 0.22729 0.17097 0.23864 0.75220 0.51448 0.43025 0.52878 0.47802 0.27838 0.37143 0.13618 -0.17912 0.10038 -0.00324 0.15575 0.02069 0.01627 0.01049 0.00752 0.00459 1.10444 0.88464 0.23322 0.17105 0.23187 0.75351 0.52223 0.43023 0.52156 0.47258 0.21631 0.37387 0.19991 -0.17126 0.04729 0.03330 0.23239 0.01333 0.02497 0.00736 0.00685 0.00704 1.10442 0.88466 0.23249 0.16992 0.23538 0.75324 0.52323 0.43123 0.52538 0.46451 0.20274 0.36946 0.21996 0.00182 0.01705 0.04087 0.09623 0.01349 0.02233 0.00758 0.00734 0.00831 1.10442 0.88466 0.22754 0.16993 0.24033 0.75330 0.51413 0.43101 0.53515 0.46367 0.26738 0.37035 0.15398 0.08293 0.11607 0.03094 -0.01385 0.01831 0.01700 0.01184 0.00744 0.00435 1.10439 0.88470 0.23467 0.17326 0.23160 0.75173 0.52716 0.43846 0.51993 0.45591 0.17575 0.37257 0.23640 0.25219 -0.07604 0.02003 0.03281 0.01592 0.01906 0.00519 0.00848 0.00975 0.27290 0.49418 0.03576 -0.05792 0.00806 0.00599 0.01018 0.27291 0.49434 0.03573 -0.05056 0.01351 0.00626 0.00447 1.10439 0.88476 0.22795 0.22687 0.18201 0.74221 0.53677 0.53637 0.45324 0.52578 0.33780 0.32264 0.17374 0.09595 0.04598 0.00876 -0.04756 0.01683 0.00919 0.01193 0.01341 0.00503 0.26863 0.45543 -0.00034 0.04065 0.00636 0.00852 0.00829 0.27130 0.47262 0.01350 -0.01435 0.01351 0.00482 0.00326 0.27199 0.46908 0.01956 0.00030 0.00545 0.01259 0.00344 1.10438 0.88480 0.22085 0.21715 0.19937 0.74085 0.52430 0.51804 0.48550 0.52231 0.30438 0.29100 0.22965 0.07961 0.02449 -0.02913 -0.03531 0.01362 0.00960 0.01253 0.01444 0.00636 0.27187 0.47011 0.02080 0.00640 0.00520 0.01288 0.00379 0.27108 0.47456 0.01433 0.00115 0.01356 0.00445 0.00366 0.27003 0.46818 -0.00326 -0.00648 0.00505 0.00563 0.01098 1.09541 0.89598 0.25920 0.27586 0.25064 0.86014 0.60906 0.62969 0.59466 0.66475 0.38670 0.42675 0.37210 -0.46202 0.00737 -0.01493 -0.06386 0.00934 0.00895 0.00585 0.00859 0.00542 0.25961 0.53966 0.32380 -0.09880 0.00481 0.00225 0.00430 0.25391 0.36903 0.02042 0.06810 0.00832 0.02965 0.00758 0.27353 0.48716 0.05148 -0.02796 0.00591 0.00464 0.01433 0.27298 0.49695 0.04083 -0.02404 0.00783 0.01110 0.00557 0.27392 0.49586 0.05461 -0.08060 0.00616 0.01003 0.00784 0.27348 0.48602 0.03576 -0.02430 0.01374 0.00601 0.00451 0.27279 0.49472 0.03546 -0.03104 0.00556 0.00594 0.01290 0.27347 0.48900 0.04589 -0.05069 0.00766 0.00595 0.01051 Mulliken charges: 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 H C C C C H C H C H B C C C C C C H H C C C C C C H H C H H H C H H H N H H H H H H H H 0.231039 -0.171719 -0.149440 -0.560796 -0.194890 0.247681 -0.176004 0.230349 0.083526 0.215149 -0.335865 -0.306021 -0.033001 0.006338 -0.156834 -0.257319 -0.575826 0.223681 0.217816 0.481320 -0.249018 -0.316710 -0.331622 -0.390894 -0.393934 0.230842 0.223347 -0.414039 0.212461 0.235333 0.217598 -0.338778 0.208949 0.217194 0.249861 0.174352 -0.035639 0.242986 0.190907 0.188769 0.232176 0.204792 0.203669 0.218212 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 13 14 15 16 17 20 21 22 23 24 25 28 32 36 C C C C C C B C C C C C C C C C C C C C C N 0.059320 0.098240 -0.330446 -0.194890 0.039146 0.083526 -0.371503 -0.306021 0.157906 0.238514 0.066847 -0.039503 -0.387057 0.481320 -0.044226 -0.098497 -0.100780 -0.167547 -0.190265 0.251352 0.337226 0.417338 0.00000 285.594 -11.022 300.665 -32.475 4.387 282.494 285.846 -8.615 276.870 -12.265 1.281 276.502 -14.2021 -11.4237 -3.1642 -0.0007 -0.0004 -0.0001 23.2667 32.0448 41.5318 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7329 31.8935 41.4733 50.5968 61.7909 66.6166 72.9786 121.5571 166.1310 191.6046 210.8799 214.6687 224.1906 245.4940 251.6421 266.3776 299.4894 353.0780 367.3515 411.0586 414.0032 459.0546 483.3525 499.2687 510.0968 570.5766 592.9349 605.5615 615.2365 635.1407 638.8102 649.7130 719.2926 724.3614 729.2815 752.9254 762.1601 780.1373 788.2145 800.3630 818.3012 854.7110 877.6055 884.7310 898.7070 940.2506 947.8349 951.0641 978.3108 1006.0105 1011.2751 1016.3724 1019.2077 1021.2944 1021.4281 1025.9888 1041.4750 1045.2886 1059.3467 1063.9273 1068.8252 1070.6848 1087.9562 1104.5144 1112.8315 1132.0689 1155.5574 1161.7171 1178.9879 1179.7246 1182.3657 1189.9682 1196.1889 1209.7072 1213.1966 1218.0402 1233.4803 1277.9388 1301.9017 1310.2105 1313.1385 1330.1642 1355.0073 1358.0699 1421.9250 1449.7261 1463.7888 1471.2581 1471.9418 1479.5274 1485.6620 1490.8053 1499.4993 1508.1250 1513.7392 1526.0498 1528.3851 1529.6056 1635.2471 1636.9663 1640.2578 1659.9515 1663.2697 1677.8479 2197.6808 3078.9400 3082.8895 3151.6116 3153.4514 3158.7734 3165.1991 3175.9576 3176.4756 3177.2291 3178.4421 3181.7516 3183.5405 3184.4450 3186.2687 3189.9889 3191.1819 3197.2152 3199.3197 3201.3090 3213.6670 3231.6487 3.7938 4.2079 4.6327 4.0404 4.0179 3.7368 3.0029 3.3360 3.6613 3.2564 2.0887 1.6169 4.4091 4.1811 2.4277 1.7804 2.3016 3.3915 3.1912 2.8278 2.8414 3.6576 3.5739 3.6259 3.3811 3.4536 3.4646 5.0741 4.6493 5.8305 6.3948 5.0655 3.0331 1.6830 1.5154 2.6501 2.1184 3.1676 1.7691 3.4600 3.1509 3.2961 1.2588 1.2515 1.3869 1.4243 1.5357 2.6077 1.3714 1.3820 1.3981 1.3173 2.8225 1.7877 4.3263 1.3402 1.9013 1.7550 2.4654 1.9120 1.2176 2.3520 2.3849 1.6546 1.6353 1.4486 1.9416 1.8276 1.1260 1.1416 2.1271 1.2703 1.9930 1.7216 1.1539 1.5075 1.7959 1.8002 2.1918 3.2720 3.6679 3.2432 1.4831 1.4682 1.3149 1.1518 1.3051 2.1396 2.0945 1.1889 1.0483 1.7078 1.2397 1.0476 1.2238 2.1492 1.6509 2.1836 5.4369 5.4472 5.5879 5.7353 5.7533 5.8822 1.0797 1.0313 1.0320 1.0868 1.0873 1.0870 1.0855 1.0902 1.0894 1.1075 1.1009 1.0911 1.0942 1.0941 1.0948 1.1069 1.1059 1.0938 1.0987 1.0987 1.0981 1.0795 0.0012 0.0025 0.0047 0.0061 0.0090 0.0098 0.0094 0.0290 0.0595 0.0704 0.0547 0.0439 0.1306 0.1485 0.0906 0.0744 0.1216 0.2491 0.2537 0.2815 0.2869 0.4541 0.4919 0.5325 0.5183 0.6624 0.7176 1.0963 1.0369 1.3858 1.5375 1.2599 0.9246 0.5203 0.4749 0.8851 0.7250 1.1359 0.6476 1.3059 1.2431 1.4187 0.5712 0.5772 0.6600 0.7419 0.8129 1.3897 0.7733 0.8241 0.8424 0.8017 1.7274 1.0986 2.6594 0.8312 1.2151 1.1298 1.6301 1.2752 0.8195 1.5886 1.6632 1.1893 1.1932 1.0938 1.5275 1.4532 0.9221 0.9361 1.7521 1.0598 1.6802 1.4844 1.0007 1.3177 1.6099 1.7322 2.1888 3.3093 3.7264 3.3809 1.6043 1.5955 1.5664 1.4263 1.6475 2.7288 2.6737 1.5334 1.3633 2.2362 1.6423 1.4038 1.6522 2.9490 2.2722 3.0101 8.5657 8.6001 8.8577 9.3110 9.3777 9.7565 3.0723 5.7599 5.7792 6.3603 6.3707 6.3904 6.4076 6.4792 6.4763 6.5873 6.5528 6.5078 6.5339 6.5369 6.5488 6.6364 6.6356 6.5878 6.6262 6.6340 6.6815 6.6425 0.2543 4.7255 0.4613 2.4974 0.2111 1.1179 0.8542 2.5402 18.5714 0.2157 1.5401 0.4959 0.6601 1.1774 0.5311 3.9861 0.4216 2.9464 3.3343 0.0371 0.0839 6.4872 7.0406 7.1962 11.9489 16.0860 6.2745 3.3284 8.7434 3.3830 0.5530 8.3218 25.2232 56.5993 56.4568 35.5651 22.1714 16.7728 31.6917 1.9046 4.5942 2.2119 0.0153 0.0389 1.2035 6.4334 5.6091 8.4986 1.1277 0.0929 0.1805 0.5142 1.9617 0.8073 0.0491 0.7819 7.5391 50.3478 11.4902 14.0706 4.2885 12.3203 27.5572 9.6399 6.8335 65.8718 17.5780 6.0698 0.6809 1.0268 30.9301 2.9674 1.5623 31.4338 2.0315 31.9095 20.3326 3.0125 13.1956 5.2672 13.6424 6.9834 0.9733 0.7978 86.0088 5.5338 28.3520 6.2501 9.6073 15.3272 4.6673 5.0522 26.9935 25.1176 8.0802 7.4657 55.4365 11.3131 0.2505 0.5207 15.6172 7.8136 5.9278 3.6282 344.3229 11.3353 32.9797 19.7539 13.6535 10.1678 3.8783 5.8997 3.1190 9.9454 14.2394 13.4441 60.5282 54.5795 3.3660 3.3099 18.6718 23.1643 51.0417 35.2864 29.5606 470.5522 0.01 -0.06 -0.03 0.01 -0.05 -0.02 -0.01 -0.04 -0.02 0.03 -0.04 -0.00 -0.00 -0.01 0.00 -0.02 -0.04 -0.03 0.04 -0.02 0.02 0.05 -0.05 -0.00 0.02 -0.01 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