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) 216.9888999999999 0 1 AuxInfo=1/0/N:24,25,26,37,38,39,12,16,2,4,3,7,5,9,23,36,11,20/E:(1,2,3,4,5,6)(7,8)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.4/rA:48nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s11;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;/rC:.3686,.5691,-.3934;1.4337,.4296,-.2413;2.2958,1.5069,-.3824;1.9246,-.8305,.0936;3.6879,1.4046,-.2029;1.8755,2.4696,-.6463;3.2879,-.9901,.2762;1.2558,-1.6754,.2073;4.1149,.117,.124;3.6929,-1.9642,.5317;4.7088,2.6859,-.3712;6.1808,-.905,-.7599;5.892,-.5028,-1.7288;7.2648,-.8808,-.6494;5.8177,-1.9273,-.6611;5.9729,-.4852,1.6576;5.6407,-1.5079,1.8322;7.0587,-.4301,1.7353;5.512,.1851,2.3789;5.5715,-.0601,.2957;5.8988,2.2692,-.2412;5.9017,.934,.1354;4.7111,3.2648,-1.9409;4.5783,2.0942,-2.932;3.5895,4.2675,-2.2579;6.0478,3.9515,-2.2795;5.3767,1.3578,-2.7763;3.6219,1.5722,-2.835;4.6634,2.445,-3.9699;3.6802,5.1773,-1.6578;3.6255,4.5698,-3.3144;2.5945,3.8489,-2.0787;6.072,4.2551,-3.3361;6.2226,4.8467,-1.6806;6.8913,3.2732,-2.1098;4.5343,3.7189,.9287;3.1081,4.2565,1.1448;4.9129,2.9611,2.2143;5.4762,4.9284,.8333;2.7232,4.7812,.2668;2.4064,3.4533,1.3882;3.0887,4.9651,1.9849;5.9483,2.6014,2.1714;4.8274,3.6072,3.0989;4.2538,2.1003,2.3781;5.4577,5.5111,1.7655;6.5111,4.6173,.6547;5.1869,5.6057,.0249; g09 Output=Benzo_Me_tBu-H2_NBO.log NProcShared=3 Mem=12GB Chk=Benzo_Me_tBu-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_tBu-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 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 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 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 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 1 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 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 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. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 48 48 48 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 0 0 0 0 216.9888999999999 AuxInfo=1/0/N:24,25,26,37,38,39,12,16,2,4,3,7,5,9,23,36,11,20/E:(1,2,3,4,5,6)(7,8)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.4/rA:48nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s11;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;/rC:.3686,.5691,-.3934;1.4337,.4297,-.2413;2.2958,1.5069,-.3824;1.9246,-.8305,.0936;3.6879,1.4046,-.2029;1.8755,2.4696,-.6463;3.2879,-.9901,.2762;1.2558,-1.6754,.2073;4.1149,.117,.124;3.6929,-1.9642,.5317;4.7088,2.6859,-.3712;6.1808,-.9049,-.7599;5.892,-.5028,-1.7288;7.2648,-.8808,-.6495;5.8177,-1.9274,-.661;5.9729,-.4852,1.6576;5.6407,-1.5079,1.8322;7.0587,-.4301,1.7353;5.512,.1851,2.3789;5.5715,-.0601,.2957;5.8988,2.2692,-.2412;5.9017,.934,.1354;4.7111,3.2648,-1.9409;4.5783,2.0942,-2.932;3.5895,4.2675,-2.2579;6.0478,3.9515,-2.2795;5.3767,1.3578,-2.7763;3.6219,1.5722,-2.835;4.6634,2.445,-3.9699;3.6802,5.1773,-1.6578;3.6255,4.5698,-3.3144;2.5945,3.8489,-2.0788;6.072,4.2551,-3.3361;6.2226,4.8467,-1.6806;6.8913,3.2732,-2.1098;4.5343,3.7189,.9287;3.1081,4.2565,1.1448;4.9129,2.9611,2.2143;5.4762,4.9284,.8333;2.7232,4.7812,.2668;2.4064,3.4533,1.3882;3.0887,4.9651,1.9849;5.9483,2.6014,2.1714;4.8274,3.6072,3.0989;4.2538,2.1003,2.3781;5.4577,5.5111,1.7655;6.5111,4.6173,.6547;5.1869,5.6057,.0249; 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1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|37 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|38 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|39 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|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|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27260 0.49437 0.03014 -0.04859 0.01406 0.00444 0.00579 1.10442 0.88464 0.23215 0.23635 0.16944 0.75491 0.52175 0.52896 0.43118 0.46329 0.25423 0.16087 0.35446 0.13327 0.06770 0.09273 0.01975 0.00458 0.00470 0.01106 0.02254 0.01624 1.10444 0.88459 0.23579 0.23064 0.17014 0.75511 0.52617 0.52061 0.42860 0.46572 0.19205 0.25147 0.37267 -0.34559 -0.06468 0.17746 0.04233 0.00388 0.00899 0.00589 0.01863 0.02203 1.10438 0.88469 0.23358 0.23214 0.17466 0.75205 0.52449 0.52309 0.44299 0.45445 0.19382 0.23156 0.36003 0.24580 0.00276 0.08025 0.00794 0.00474 0.00905 0.00644 0.01690 0.02161 1.10460 0.88448 0.23633 0.23412 0.15070 0.76178 0.53734 0.53524 0.38438 0.48728 0.23523 0.20333 0.31745 -0.20108 -0.19496 -0.08472 -0.05945 0.00482 0.00871 0.01020 0.02064 0.01383 0.27499 0.47991 0.05186 -0.07020 0.00546 0.01328 0.00619 1.10436 0.88464 0.23926 0.22699 0.17708 0.75098 0.53166 0.51181 0.44646 0.44297 0.18626 0.22062 0.37389 -0.09036 -0.00277 0.02517 0.05368 0.00392 0.01170 0.00609 0.01550 0.02039 0.27228 0.49345 0.02528 -0.04979 0.00820 0.01044 0.00606 1.10448 0.88456 0.18044 0.24991 0.19885 0.75154 0.44531 0.54534 0.49284 0.43257 0.06869 0.20030 0.38991 -0.15165 0.43566 -0.19182 -0.04613 0.00695 0.00887 0.01222 0.03399 0.02486 0.27219 0.49047 0.04238 -0.04268 0.00574 0.01281 0.00666 1.13207 0.85475 0.14652 0.15670 0.17591 0.58679 0.33785 0.36059 0.38622 0.23455 0.12349 0.11256 0.10628 0.10348 0.39355 0.27797 0.27750 0.03408 0.00946 0.02370 0.01425 0.02545 1.10438 0.88477 0.22164 0.21234 0.20356 0.74086 0.52537 0.50899 0.49197 0.52016 0.30734 0.27660 0.24465 0.06377 0.03220 -0.02828 -0.03383 0.01367 0.00838 0.01313 0.01454 0.00728 0.27019 0.46850 0.01703 0.03991 0.00505 0.00559 0.01188 0.27122 0.47516 0.01276 -0.00945 0.01349 0.00431 0.00381 0.27174 0.47015 0.02062 0.00075 0.00546 0.01234 0.00391 1.10437 0.88479 0.22776 0.22793 0.18230 0.74038 0.53654 0.53754 0.45349 0.52010 0.33156 0.32638 0.16607 0.04449 0.02590 -0.02154 -0.04999 0.01726 0.00915 0.01263 0.01279 0.00509 0.27196 0.47119 0.02503 0.00486 0.00563 0.01251 0.00359 0.27121 0.47460 0.01702 -0.00693 0.01348 0.00487 0.00323 0.27050 0.46411 0.02000 0.04157 0.00637 0.00862 0.00768 1.09540 0.89596 0.25960 0.27932 0.24798 0.85829 0.60914 0.63728 0.58926 0.67197 0.38267 0.43008 0.36727 -0.51530 0.01917 0.01247 -0.03213 0.00917 0.00862 0.00632 0.00816 0.00573 0.26418 0.56489 0.30516 -0.06962 0.00624 0.00347 0.00224 0.24363 0.38066 0.06015 -0.04843 0.00797 0.03702 0.00664 1.10448 0.88512 0.19549 0.19794 0.22177 0.72328 0.48127 0.48339 0.53305 0.53743 0.25249 0.27430 0.35735 -0.27965 -0.14555 -0.07645 0.15141 0.01188 0.01021 0.01552 0.01292 0.01783 1.10434 0.88484 0.21414 0.21396 0.21129 0.73812 0.50440 0.50572 0.50092 0.48022 0.34433 0.28924 0.31906 0.17621 0.00900 -0.01564 0.03861 0.01802 0.00185 0.00794 0.00449 0.01613 1.10433 0.88484 0.21385 0.21353 0.21319 0.73651 0.50559 0.50516 0.50261 0.48137 0.29249 0.31237 0.34912 0.01952 -0.00474 0.01963 0.02350 0.01255 0.00321 0.01153 0.01217 0.00848 1.10433 0.88485 0.21146 0.21560 0.21315 0.73793 0.50292 0.50779 0.50261 0.47933 0.27702 0.32647 0.33915 0.11639 -0.01212 0.02512 0.00652 0.01257 0.00478 0.00984 0.00808 0.01247 0.27389 0.48858 0.11552 -0.01357 0.00899 0.00804 0.00506 0.27333 0.47544 0.05690 -0.00375 0.01102 0.00646 0.00499 0.27245 0.47928 0.07531 -0.01044 0.00491 0.00537 0.01132 0.27377 0.47799 0.08004 -0.02178 0.00486 0.01006 0.00766 0.27226 0.48065 0.08341 -0.01221 0.00464 0.00525 0.01178 0.27398 0.48257 0.08872 0.00690 0.01106 0.00607 0.00527 0.27256 0.48242 0.08712 -0.00117 0.00447 0.00541 0.01177 0.27423 0.47655 0.08365 0.01873 0.00488 0.01027 0.00795 0.27313 0.48239 0.07722 -0.01463 0.00886 0.00786 0.00523 1.10448 0.88509 0.19573 0.20628 0.21373 0.72431 0.48187 0.49870 0.51680 0.52850 0.25439 0.28980 0.32850 -0.32371 -0.10815 0.02354 0.03777 0.01441 0.01033 0.01379 0.01291 0.01738 1.10432 0.88485 0.21328 0.21400 0.21412 0.73543 0.50640 0.50449 0.50434 0.48700 0.27532 0.34142 0.35208 0.06251 0.00873 0.02954 0.00361 0.00677 0.00771 0.01386 0.00631 0.01288 1.10435 0.88483 0.21277 0.21427 0.21208 0.73794 0.50162 0.50453 0.50368 0.48975 0.33206 0.33909 0.30187 0.16077 0.01176 -0.00933 0.00977 0.01423 0.00357 0.01258 0.00695 0.01108 1.10433 0.88487 0.21406 0.21179 0.21461 0.73686 0.50623 0.50326 0.50439 0.48005 0.31260 0.29191 0.34789 0.16629 -0.00664 0.03824 0.00302 0.00788 0.00308 0.01728 0.01193 0.00781 0.27386 0.47538 0.07874 0.00064 0.00552 0.00658 0.01058 0.27364 0.47688 0.07101 -0.00190 0.00767 0.00956 0.00532 0.27231 0.48070 0.08061 -0.00881 0.00449 0.00793 0.00925 0.27347 0.48085 0.08318 -0.01699 0.01153 0.00554 0.00476 0.27221 0.47769 0.07113 -0.00604 0.00489 0.00741 0.00929 0.27351 0.47667 0.09235 -0.04738 0.00784 0.00961 0.00488 0.27257 0.48160 0.08212 -0.00040 0.00469 0.00669 0.01027 0.27315 0.47854 0.06847 0.00232 0.01137 0.00539 0.00509 0.27386 0.47950 0.07937 -0.00958 0.00540 0.00759 0.00961 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 45 46 47 48 H C C C C H C H C H B C H H H C H H H N H H C C C C H H H H H H H H H C C C C H H H H H H H H H 0.227182 -0.469225 -0.006953 -0.507426 0.409742 0.238523 -0.140278 0.234081 -0.077697 0.212420 -0.873715 -0.333467 0.181847 0.228701 0.215039 -0.294992 0.205233 0.222509 0.181151 0.153565 -0.076553 0.312373 0.034528 -0.567185 -0.420803 -0.486273 0.113491 0.175604 0.161792 0.167390 0.154218 0.125423 0.137417 0.123749 0.159937 0.073559 -0.488996 -0.560226 -0.561730 0.148695 0.157816 0.153530 0.157669 0.163433 0.182520 0.142461 0.155675 0.154248 0.00000 alpha 65 66 67 68 69 70 71 72 73 74 O O O O O V V V V V -0.340513 -0.336718 -0.333814 -0.313525 -0.293772 0.031179 0.045070 0.045778 0.047838 0.048660 1.264781 1.249987 1.178289 1.244239 1.297722 0.166464 0.153820 1.185505 0.182584 0.239280 7.038241469189D+02 2.5704 -8.9037 2.1339 9.5098 -87.5679 -140.6117 -125.4160 -45.3924 12.7785 1.4041 30.2973 -22.7465 -7.5508 -45.3924 12.7785 1.4041 -1279.7036 -798.9088 99.4341 -624.3542 -475.8357 100.4038 -532.7115 -256.4749 36.3093 13.4151 -13008.2832 -6257.7479 -1850.3530 -4499.1408 798.1163 -3635.8336 333.5465 449.3171 344.2182 -4072.9745 -2860.2995 -1358.8925 197.1878 175.2248 -1168.5431 GINC-INSTRUMENT5 MEDEA 2021-05-25T00:00:00.000 0 Benzo_Me_tBu-H2 ESP 0 1 Version=AM64L-G09RevD.01 HF=-707.326114 RMSD=5.561e-09 Dipole=1.0112573,-3.5029872,0.8395446 Quadrupole=22.5252841,-16.9114547,-5.6138294,-33.7481044,9.5004678,1.0439077 PG=C01 [X(C16H30B1N1)] 0 0.368621 0.569121 -0.393383 0 1.433695 0.429652 -0.24132 0 2.295825 1.506899 -0.382362 0 1.924637 -0.830457 0.093597 0 3.687884 1.404593 -0.202895 0 1.875532 2.469637 -0.646321 0 3.287866 -0.990108 0.27616 0 1.255763 -1.675424 0.207312 0 4.114886 0.117019 0.123977 0 3.692871 -1.964237 0.531669 0 4.708843 2.685884 -0.371182 0 6.180796 -0.904947 -0.759902 0 5.891979 -0.502791 -1.728785 0 7.264796 -0.880768 -0.649454 0 5.817655 -1.927351 -0.661045 0 5.97293 -0.485162 1.657569 0 5.640745 -1.50786 1.8322 0 7.058726 -0.430068 1.735341 0 5.512016 0.185089 2.378915 0 5.571521 -0.060139 0.2957 0 5.898832 2.269164 -0.241155 0 5.901722 0.93398 0.135391 0 4.71114 3.2648 -1.940923 0 4.578318 2.094169 -2.931956 0 3.589475 4.267495 -2.257876 0 6.047838 3.951533 -2.279537 0 5.376659 1.357825 -2.776265 0 3.621893 1.572228 -2.835015 0 4.663362 2.445044 -3.969876 0 3.680173 5.177277 -1.657801 0 3.625532 4.569778 -3.314395 0 2.594499 3.848883 -2.078752 0 6.071953 4.255144 -3.336088 0 6.222622 4.846678 -1.680602 0 6.89132 3.273239 -2.109753 0 4.534316 3.718893 0.928742 0 3.108074 4.256459 1.144827 0 4.912903 2.961065 2.214272 0 5.476175 4.928441 0.833303 0 2.723203 4.781212 0.266797 0 2.406407 3.453301 1.388182 0 3.088707 4.965115 1.98488 0 5.948305 2.601389 2.17138 0 4.82736 3.607201 3.09889 0 4.25384 2.100286 2.378142 0 5.457653 5.51114 1.765502 0 6.511089 4.617322 0.654705 0 5.186909 5.605677 0.024913 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 0 0 0 0 216.9888999999999 AuxInfo=1/0/N:24,25,26,37,38,39,12,16,2,4,3,7,5,9,23,36,11,20/E:(1,2,3,4,5,6)(7,8)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.4/rA:48nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s11;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;/rC:.3686,.5691,-.3934;1.4337,.4297,-.2413;2.2958,1.5069,-.3824;1.9246,-.8305,.0936;3.6879,1.4046,-.2029;1.8755,2.4696,-.6463;3.2879,-.9901,.2762;1.2558,-1.6754,.2073;4.1149,.117,.124;3.6929,-1.9642,.5317;4.7088,2.6859,-.3712;6.1808,-.9049,-.7599;5.892,-.5028,-1.7288;7.2648,-.8808,-.6495;5.8177,-1.9274,-.661;5.9729,-.4852,1.6576;5.6407,-1.5079,1.8322;7.0587,-.4301,1.7353;5.512,.1851,2.3789;5.5715,-.0601,.2957;5.8988,2.2692,-.2412;5.9017,.934,.1354;4.7111,3.2648,-1.9409;4.5783,2.0942,-2.932;3.5895,4.2675,-2.2579;6.0478,3.9515,-2.2795;5.3767,1.3578,-2.7763;3.6219,1.5722,-2.835;4.6634,2.445,-3.9699;3.6802,5.1773,-1.6578;3.6255,4.5698,-3.3144;2.5945,3.8489,-2.0788;6.072,4.2551,-3.3361;6.2226,4.8467,-1.6806;6.8913,3.2732,-2.1098;4.5343,3.7189,.9287;3.1081,4.2565,1.1448;4.9129,2.9611,2.2143;5.4762,4.9284,.8333;2.7232,4.7812,.2668;2.4064,3.4533,1.3882;3.0887,4.9651,1.9849;5.9483,2.6014,2.1714;4.8274,3.6072,3.0989;4.2538,2.1003,2.3781;5.4577,5.5111,1.7655;6.5111,4.6173,.6547;5.1869,5.6057,.0249; NProcShared=3 Mem=12GB OldChk=Benzo_Me_tBu-H2_ESP.chk Chk=Benzo_Me_tBu-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_tBu-H2 NBO Structure from the checkpoint file: "Benzo_Me_tBu-H2_NBO.chk" Charge = 0 Multiplicity = 1 Z-Matrix found in file. H,0,0.368621,0.569121,-0.393383 C,0,1.433695,0.429652,-0.24132 C,0,2.295825,1.506899,-0.382362 C,0,1.924637,-0.830457,0.093597 C,0,3.687884,1.404593,-0.202895 H,0,1.875532,2.469637,-0.646321 C,0,3.287866,-0.990108,0.27616 H,0,1.255763,-1.675424,0.207312 C,0,4.114886,0.117019,0.123977 H,0,3.692871,-1.964237,0.531669 B,0,4.708843,2.685884,-0.371182 C,0,6.180796,-0.904947,-0.759902 H,0,5.891979,-0.502791,-1.728785 H,0,7.264796,-0.880768,-0.649454 H,0,5.817655,-1.927351,-0.661045 C,0,5.97293,-0.485162,1.657569 H,0,5.640745,-1.50786,1.8322 H,0,7.058726,-0.430068,1.735341 H,0,5.512016,0.185089,2.378915 N,0,5.571521,-0.060139,0.2957 H,0,5.898832,2.269164,-0.241155 H,0,5.901722,0.93398,0.135391 C,0,4.71114,3.2648,-1.940923 C,0,4.578318,2.094169,-2.931956 C,0,3.589475,4.267495,-2.257876 C,0,6.047838,3.951533,-2.279537 H,0,5.376659,1.357825,-2.776265 H,0,3.621893,1.572228,-2.835015 H,0,4.663362,2.445044,-3.969876 H,0,3.680173,5.177277,-1.657801 H,0,3.625532,4.569778,-3.314395 H,0,2.594499,3.848883,-2.078752 H,0,6.071953,4.255144,-3.336088 H,0,6.222622,4.846678,-1.680602 H,0,6.89132,3.273239,-2.109753 C,0,4.534316,3.718893,0.928742 C,0,3.108074,4.256459,1.144827 C,0,4.912903,2.961065,2.214272 C,0,5.476175,4.928441,0.833303 H,0,2.723203,4.781212,0.266797 H,0,2.406407,3.453301,1.388182 H,0,3.088707,4.965115,1.98488 H,0,5.948305,2.601389,2.17138 H,0,4.82736,3.607201,3.09889 H,0,4.25384,2.100286,2.378142 H,0,5.457653,5.51114,1.765502 H,0,6.511089,4.617322,0.654705 H,0,5.186909,5.605677,0.024913 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 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 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 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 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 1 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 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 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. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 48 48 48 1.00e+00 60 F 0.000000 1.084877 0.000000 2.143284 1.386947 0.000000 2.148756 1.393222 2.414032 0.000000 3.428091 2.456289 1.407304 2.862236 0.000000 2.438590 2.126214 1.083137 3.382382 2.148387 0.000000 3.376607 2.391956 2.766377 1.384634 2.474692 3.849090 0.000000 2.487134 2.159693 3.399504 1.083648 3.945882 4.277188 2.145656 0.000000 3.808748 2.723962 2.344596 2.386593 1.395358 3.338095 1.390270 3.375556 0.000000 4.280685 3.381138 3.851750 2.145697 3.447989 4.934533 1.085468 2.475503 2.162391 0.000000 4.828945 3.979201 2.685663 4.509155 1.646932 2.854841 3.993888 5.592801 2.682729 4.844684 0.000000 6.007378 4.958331 4.588304 4.341532 3.443667 5.471382 3.074040 5.077902 2.468530 2.996668 3.900233 0.000000 5.782714 4.791482 4.334055 4.378155 3.290059 5.112622 3.322452 5.159267 2.641013 3.475853 3.662041 1.088062 0.000000 7.051594 5.990452 5.519326 5.391841 4.268090 6.345817 4.084690 6.121601 3.393480 3.915049 4.396742 1.089880 1.786742 0.000000 5.999666 4.995071 4.926969 4.114395 3.980914 5.905426 2.855978 4.650631 2.774010 2.436931 4.753464 1.089474 1.781843 1.785970 0.000000 6.060214 5.004730 4.653034 4.353609 3.500562 5.552244 3.061508 5.076577 2.483315 2.941765 3.971055 2.462437 3.387367 2.673533 2.734957 0.000000 6.087886 5.074713 5.018122 4.158254 4.054338 6.011687 2.867990 4.679360 2.808292 2.386184 4.828128 2.715539 3.708625 3.031401 2.534470 1.089382 0.000000 7.091357 6.023893 5.560731 5.405044 4.299455 6.398914 4.081941 6.128635 3.400293 3.889920 4.434923 2.687473 3.656057 2.435743 3.086224 1.089971 1.783729 0.000000 5.855564 4.853673 4.440238 4.373020 3.388272 5.253116 3.278645 5.127676 2.653554 3.367671 3.802906 3.389339 4.182194 3.657774 3.714455 1.087207 1.783689 1.784634 0.000000 5.285922 4.201177 3.693990 3.732827 2.437647 4.576844 2.465827 4.608983 1.477383 2.685255 2.954587 1.482974 2.096944 2.105689 2.112445 1.482046 2.112231 2.102663 2.098443 0.000000 5.787621 4.829208 3.685464 5.051132 2.374287 4.048616 4.208041 6.108927 2.819133 4.835825 1.267532 3.228557 3.145922 3.457548 4.218250 3.346185 4.316401 3.540868 3.370128 2.412675 0.000000 5.570272 4.512153 3.687655 4.351114 2.288448 4.379443 3.248719 5.329080 1.964774 3.665477 2.179161 2.064239 2.353627 2.401513 2.971295 2.082321 2.984938 2.399818 2.397104 1.059719 1.387268 0.000000 5.340322 4.654929 3.369432 5.354904 2.743750 3.216979 5.004539 6.400028 3.811542 5.873109 1.673092 4.576187 3.954001 5.037339 5.460851 5.348222 6.154584 5.716479 5.365354 4.098531 2.300242 3.340851 0.000000 5.147006 4.460806 3.472044 4.974880 2.952315 3.559516 4.633577 5.924880 3.669144 5.408454 2.631488 4.034904 3.149211 4.612725 4.781801 5.446249 6.066345 5.857291 5.720291 4.005653 3.002464 3.536390 1.539534 0.000000 5.246733 4.841789 3.579382 5.855786 3.525456 2.960913 5.844202 6.844096 4.814118 6.828377 2.704458 5.976038 5.323259 6.526838 6.774273 6.602978 7.368253 7.074502 6.470088 5.401636 3.659730 4.710259 1.537527 2.481036 0.000000 6.873994 6.152096 4.863446 6.745367 4.045828 4.719274 6.210382 7.798144 4.921045 6.960250 2.652658 5.090419 4.490949 5.243023 6.101949 5.932173 6.846684 6.028231 6.014514 4.790849 2.647181 3.867668 1.540462 2.456612 2.478679 0.000000 5.601841 4.778537 3.904425 4.994111 3.078373 4.246255 4.380998 5.923185 3.397510 4.981332 2.827392 3.135681 2.196511 3.619349 3.932050 4.838494 5.433217 5.136195 5.288621 3.389036 2.744082 2.988825 2.185696 1.097174 3.453829 2.724801 0.000000 4.189459 3.580635 2.788948 4.150945 2.638278 2.940323 4.044323 5.039997 3.334113 4.883255 2.914132 4.121950 3.268446 4.905569 4.668465 5.472069 5.945217 6.058809 5.716799 4.033243 3.521119 3.798459 2.202421 1.093878 2.756557 3.443088 1.768792 0.000000 5.895353 5.328666 4.399500 5.894178 4.027933 4.338043 5.632147 6.785196 4.741325 6.375541 3.607031 4.881493 3.901502 5.371563 5.603445 6.478365 7.088358 6.823015 6.792257 5.029496 3.932007 4.546435 2.188820 1.098919 2.721306 2.653965 1.765091 1.770417 0.000000 5.813797 5.439947 4.124905 6.499398 4.043508 3.407512 6.475396 7.504393 5.382371 7.469616 2.986736 6.637227 6.095925 7.110991 7.485859 6.950657 7.791983 7.373625 6.676276 5.901177 3.922557 5.114332 2.191032 3.454807 1.093627 2.737671 4.326343 3.792836 3.711799 0.000000 5.928325 5.602551 4.443666 6.608327 4.438887 3.819910 6.627099 7.551210 5.647029 7.582222 3.658568 6.559529 5.777707 7.074928 7.352439 7.468810 8.214999 7.892092 7.429542 6.185127 4.461560 5.504643 2.183561 2.680056 1.099503 2.705684 3.697658 3.035642 2.453822 1.765317 0.000000 4.307185 4.051514 2.907204 5.202311 3.269386 2.114496 5.426067 6.126685 4.592429 6.466304 2.956148 6.099163 5.471098 6.798836 6.764873 6.645136 7.298620 7.265401 6.465763 5.457209 4.097669 4.933236 2.200072 2.782538 1.094211 3.460694 3.798988 2.609718 3.134854 1.766499 1.763387 0.000000 7.400964 6.762057 5.525983 7.404479 4.860692 5.294604 6.950694 8.421580 5.738139 7.700667 3.620955 5.768459 5.025312 5.917640 6.741199 6.885994 7.753022 6.974548 7.038475 5.662330 3.681399 4.807315 2.186110 2.657834 2.706546 1.099573 3.031715 3.667684 2.379554 3.063917 2.466666 3.720031 0.000000 7.363678 6.671992 5.315946 7.338278 4.522882 5.061349 6.819808 8.412593 5.483496 7.594889 2.945359 5.825000 5.359894 5.912109 6.862286 6.295574 7.284127 6.341276 6.222142 5.329780 2.969920 4.325507 2.203334 3.441791 2.757202 1.091127 3.753429 4.338028 3.666049 2.563954 3.080719 3.783833 1.764440 0.000000 7.266621 6.431384 5.217510 6.809039 4.170126 5.286354 6.070716 7.849685 4.760237 6.681193 2.851459 4.447941 3.924566 4.419019 5.504330 5.400160 6.321538 5.341091 5.620257 4.317347 2.341977 3.390001 2.186723 2.723270 3.451473 1.095615 2.531254 3.756141 3.018238 3.760464 3.714505 4.335320 1.771834 1.762679 0.000000 5.387216 4.669261 3.409216 5.310789 2.711648 3.333256 4.914691 6.353584 3.714440 5.758790 1.669542 5.190598 5.169943 5.577016 6.004536 4.502763 5.418429 4.923121 3.942927 3.969587 2.309172 3.202334 2.910746 4.188873 3.368712 3.554986 4.473395 4.427929 5.063181 3.089765 4.422002 3.581174 4.565158 3.306199 3.871244 0.000000 4.844291 4.401068 3.248405 5.327506 3.207129 2.814268 5.321031 6.284682 4.380727 6.278137 2.706926 6.301565 6.217575 6.847546 6.988742 5.563567 6.333583 6.157913 4.886508 5.042084 3.695757 4.456714 3.615945 4.843271 3.436605 4.523435 5.378059 4.827862 5.644496 3.004984 4.500066 3.289580 5.372446 4.246389 5.086449 1.539427 0.000000 5.759493 4.954076 3.963105 5.272820 3.125056 4.201204 4.691353 6.236954 3.618669 5.345861 2.608052 5.039773 5.338969 5.337791 5.743051 3.648295 4.543900 4.041499 2.844659 3.639007 2.734941 3.067341 4.171164 5.229447 4.843380 4.739559 5.262215 5.393596 6.210655 4.628625 5.900122 4.959161 5.815886 4.521166 4.765373 1.539551 2.465596 0.000000 6.826092 6.142928 4.826947 6.806283 4.085241 4.604306 6.334692 7.862237 5.050350 7.126020 2.658692 6.087956 6.019590 6.256568 7.025067 5.498480 6.515432 5.659661 4.988947 5.018370 2.899112 4.077240 3.324050 4.797543 3.681287 3.312238 5.078207 5.306513 5.467948 3.081094 4.555976 4.236693 4.265220 2.623659 3.661135 1.535973 2.481231 2.468789 0.000000 4.870483 4.566956 3.365291 5.670850 3.542990 2.625968 5.798885 6.621561 4.869484 6.819934 2.956380 6.733607 6.476432 7.315983 7.445894 6.342686 7.107388 6.936196 5.776060 5.617155 4.080811 4.992138 3.335480 4.570960 2.718144 4.269120 5.293452 4.552632 5.212609 2.185575 3.699167 2.527331 4.946883 4.005319 5.029431 2.201550 1.092899 3.449693 2.814509 0.000000 3.955381 3.569860 2.633540 4.500959 2.893253 2.321341 4.664488 5.387231 3.955742 5.633677 2.997583 6.152609 6.124978 6.822027 6.692336 5.320164 5.938957 6.070020 4.616012 4.853424 4.031619 4.487058 4.053427 5.022751 3.918712 5.192342 5.527751 4.780297 5.900781 3.724592 4.984678 3.494495 6.033068 5.091408 5.690555 2.193085 1.093902 2.684631 3.450711 1.766695 0.000000 5.690322 5.316527 4.265179 6.206502 4.221693 3.823928 6.198715 7.114506 5.293396 7.105825 3.656605 7.180005 7.179668 7.652044 7.871097 6.175062 6.959570 6.703083 5.373671 5.854133 4.485553 5.252020 4.575510 5.885282 4.328790 5.288578 6.396543 5.918391 6.655029 3.696481 5.341047 4.243032 6.141377 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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 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|37 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|38 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|39 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|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|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27260 0.49437 0.03014 -0.04859 0.01406 0.00444 0.00579 1.10442 0.88464 0.23215 0.23635 0.16944 0.75491 0.52175 0.52896 0.43118 0.46329 0.25423 0.16087 0.35446 0.13327 0.06770 0.09273 0.01975 0.00458 0.00470 0.01106 0.02254 0.01624 1.10444 0.88459 0.23579 0.23064 0.17014 0.75511 0.52617 0.52061 0.42860 0.46572 0.19205 0.25147 0.37267 -0.34559 -0.06468 0.17746 0.04233 0.00388 0.00899 0.00589 0.01863 0.02203 1.10438 0.88469 0.23358 0.23214 0.17466 0.75205 0.52449 0.52309 0.44299 0.45445 0.19382 0.23156 0.36003 0.24580 0.00276 0.08025 0.00794 0.00474 0.00905 0.00644 0.01690 0.02161 1.10460 0.88448 0.23633 0.23412 0.15070 0.76178 0.53734 0.53524 0.38438 0.48728 0.23523 0.20333 0.31745 -0.20108 -0.19496 -0.08472 -0.05945 0.00482 0.00871 0.01020 0.02064 0.01383 0.27499 0.47991 0.05186 -0.07020 0.00546 0.01328 0.00619 1.10436 0.88464 0.23926 0.22699 0.17708 0.75098 0.53166 0.51181 0.44646 0.44297 0.18626 0.22062 0.37389 -0.09036 -0.00277 0.02517 0.05368 0.00392 0.01170 0.00609 0.01550 0.02039 0.27228 0.49345 0.02528 -0.04979 0.00820 0.01044 0.00606 1.10448 0.88456 0.18044 0.24991 0.19885 0.75154 0.44531 0.54534 0.49284 0.43257 0.06869 0.20030 0.38991 -0.15165 0.43566 -0.19182 -0.04613 0.00695 0.00887 0.01222 0.03399 0.02486 0.27219 0.49047 0.04238 -0.04268 0.00574 0.01281 0.00666 1.13207 0.85475 0.14652 0.15670 0.17591 0.58679 0.33785 0.36059 0.38622 0.23455 0.12349 0.11256 0.10628 0.10348 0.39355 0.27797 0.27750 0.03408 0.00946 0.02370 0.01425 0.02545 1.10438 0.88477 0.22164 0.21234 0.20356 0.74086 0.52537 0.50899 0.49197 0.52016 0.30734 0.27660 0.24465 0.06377 0.03220 -0.02828 -0.03383 0.01367 0.00838 0.01313 0.01454 0.00728 0.27019 0.46850 0.01703 0.03991 0.00505 0.00559 0.01188 0.27122 0.47516 0.01276 -0.00945 0.01349 0.00431 0.00381 0.27174 0.47015 0.02062 0.00075 0.00546 0.01234 0.00391 1.10437 0.88479 0.22776 0.22793 0.18230 0.74038 0.53654 0.53754 0.45349 0.52010 0.33156 0.32638 0.16607 0.04449 0.02590 -0.02154 -0.04999 0.01726 0.00915 0.01263 0.01279 0.00509 0.27196 0.47119 0.02503 0.00486 0.00563 0.01251 0.00359 0.27121 0.47460 0.01702 -0.00693 0.01348 0.00487 0.00323 0.27050 0.46411 0.02000 0.04157 0.00637 0.00862 0.00768 1.09540 0.89596 0.25960 0.27932 0.24798 0.85829 0.60914 0.63728 0.58926 0.67197 0.38267 0.43008 0.36727 -0.51530 0.01917 0.01247 -0.03213 0.00917 0.00862 0.00632 0.00816 0.00573 0.26418 0.56489 0.30516 -0.06962 0.00624 0.00347 0.00224 0.24363 0.38066 0.06015 -0.04843 0.00797 0.03702 0.00664 1.10448 0.88512 0.19549 0.19794 0.22177 0.72328 0.48127 0.48339 0.53305 0.53743 0.25249 0.27430 0.35735 -0.27965 -0.14555 -0.07645 0.15141 0.01188 0.01021 0.01552 0.01292 0.01783 1.10434 0.88484 0.21414 0.21396 0.21129 0.73812 0.50440 0.50572 0.50092 0.48022 0.34433 0.28924 0.31906 0.17621 0.00900 -0.01564 0.03861 0.01802 0.00185 0.00794 0.00449 0.01613 1.10433 0.88484 0.21385 0.21353 0.21319 0.73651 0.50559 0.50516 0.50261 0.48137 0.29249 0.31237 0.34912 0.01952 -0.00474 0.01963 0.02350 0.01255 0.00321 0.01153 0.01217 0.00848 1.10433 0.88485 0.21146 0.21560 0.21315 0.73793 0.50292 0.50779 0.50261 0.47933 0.27702 0.32647 0.33915 0.11639 -0.01212 0.02512 0.00652 0.01257 0.00478 0.00984 0.00808 0.01247 0.27389 0.48858 0.11552 -0.01357 0.00899 0.00804 0.00506 0.27333 0.47544 0.05690 -0.00375 0.01102 0.00646 0.00499 0.27245 0.47928 0.07531 -0.01044 0.00491 0.00537 0.01132 0.27377 0.47799 0.08004 -0.02178 0.00486 0.01006 0.00766 0.27226 0.48065 0.08341 -0.01221 0.00464 0.00525 0.01178 0.27398 0.48257 0.08872 0.00690 0.01106 0.00607 0.00527 0.27256 0.48242 0.08712 -0.00117 0.00447 0.00541 0.01177 0.27423 0.47655 0.08365 0.01873 0.00488 0.01027 0.00795 0.27313 0.48239 0.07722 -0.01463 0.00886 0.00786 0.00523 1.10448 0.88509 0.19573 0.20628 0.21373 0.72431 0.48187 0.49870 0.51680 0.52850 0.25439 0.28980 0.32850 -0.32371 -0.10815 0.02354 0.03778 0.01441 0.01033 0.01379 0.01291 0.01738 1.10432 0.88485 0.21328 0.21400 0.21412 0.73543 0.50640 0.50449 0.50434 0.48700 0.27532 0.34142 0.35208 0.06251 0.00873 0.02954 0.00361 0.00677 0.00771 0.01386 0.00631 0.01288 1.10435 0.88483 0.21277 0.21427 0.21208 0.73794 0.50162 0.50453 0.50368 0.48975 0.33206 0.33909 0.30187 0.16077 0.01176 -0.00933 0.00977 0.01423 0.00357 0.01258 0.00695 0.01108 1.10433 0.88487 0.21406 0.21179 0.21461 0.73686 0.50623 0.50326 0.50439 0.48005 0.31260 0.29191 0.34789 0.16629 -0.00664 0.03824 0.00302 0.00788 0.00308 0.01728 0.01193 0.00781 0.27386 0.47538 0.07874 0.00064 0.00552 0.00658 0.01058 0.27364 0.47688 0.07101 -0.00190 0.00767 0.00956 0.00532 0.27231 0.48070 0.08061 -0.00881 0.00449 0.00793 0.00925 0.27347 0.48085 0.08318 -0.01699 0.01153 0.00554 0.00476 0.27221 0.47769 0.07113 -0.00604 0.00489 0.00741 0.00929 0.27351 0.47667 0.09235 -0.04738 0.00784 0.00961 0.00488 0.27257 0.48160 0.08212 -0.00040 0.00469 0.00669 0.01027 0.27315 0.47854 0.06847 0.00232 0.01137 0.00539 0.00509 0.27386 0.47950 0.07937 -0.00958 0.00540 0.00759 0.00961 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 45 46 47 48 H C C C C H C H C H B C H H H C H H H N H H C C C C H H H H H H H H H C C C C H H H H H H H H H 0.227182 -0.469226 -0.006954 -0.507426 0.409742 0.238523 -0.140278 0.234081 -0.077696 0.212420 -0.873715 -0.333467 0.181847 0.228701 0.215039 -0.294992 0.205233 0.222509 0.181151 0.153565 -0.076553 0.312373 0.034527 -0.567185 -0.420803 -0.486272 0.113491 0.175604 0.161792 0.167390 0.154218 0.125423 0.137417 0.123749 0.159937 0.073559 -0.488996 -0.560226 -0.561730 0.148695 0.157816 0.153530 0.157669 0.163433 0.182520 0.142461 0.155675 0.154248 0.00000 alpha 65 66 67 68 69 70 71 72 73 74 O O O O O V V V V V -0.340513 -0.336718 -0.333814 -0.313525 -0.293772 0.031179 0.045070 0.045778 0.047838 0.048660 1.264781 1.249987 1.178289 1.244239 1.297722 0.166464 0.153821 1.185505 0.182584 0.239280 7.038241469617D+02 2.5704 -8.9037 2.1339 9.5098 -87.5679 -140.6117 -125.4160 -45.3924 12.7785 1.4041 30.2973 -22.7465 -7.5508 -45.3924 12.7785 1.4041 -1279.7037 -798.9088 99.4341 -624.3542 -475.8357 100.4038 -532.7115 -256.4749 36.3093 13.4151 -13008.2833 -6257.7478 -1850.3530 -4499.1409 798.1163 -3635.8336 333.5465 449.3171 344.2182 -4072.9744 -2860.2995 -1358.8925 197.1878 175.2248 -1168.5431 GINC-INSTRUMENT5 MEDEA 2021-05-25T00:00:00.000 0 Benzo_Me_tBu-H2 NBO 0 1 Version=AM64L-G09RevD.01 HF=-707.326114 RMSD=1.714e-09 Dipole=1.0112572,-3.5029871,0.8395446 Quadrupole=22.5252821,-16.9114525,-5.6138297,-33.748104,9.5004678,1.0439072 PG=C01 [X(C16H30B1N1)] 0 0.368621 0.569121 -0.393383 0 1.433695 0.429652 -0.24132 0 2.295825 1.506899 -0.382362 0 1.924637 -0.830457 0.093597 0 3.687884 1.404593 -0.202895 0 1.875532 2.469637 -0.646321 0 3.287866 -0.990108 0.27616 0 1.255763 -1.675424 0.207312 0 4.114886 0.117019 0.123977 0 3.692871 -1.964237 0.531669 0 4.708843 2.685884 -0.371182 0 6.180796 -0.904947 -0.759902 0 5.891979 -0.502791 -1.728785 0 7.264796 -0.880768 -0.649454 0 5.817655 -1.927351 -0.661045 0 5.97293 -0.485162 1.657569 0 5.640745 -1.50786 1.8322 0 7.058726 -0.430068 1.735341 0 5.512016 0.185089 2.378915 0 5.571521 -0.060139 0.2957 0 5.898832 2.269164 -0.241155 0 5.901722 0.93398 0.135391 0 4.71114 3.2648 -1.940923 0 4.578318 2.094169 -2.931956 0 3.589475 4.267495 -2.257876 0 6.047838 3.951533 -2.279537 0 5.376659 1.357825 -2.776265 0 3.621893 1.572228 -2.835015 0 4.663362 2.445044 -3.969876 0 3.680173 5.177277 -1.657801 0 3.625532 4.569778 -3.314395 0 2.594499 3.848883 -2.078752 0 6.071953 4.255144 -3.336088 0 6.222622 4.846678 -1.680602 0 6.89132 3.273239 -2.109753 0 4.534316 3.718893 0.928742 0 3.108074 4.256459 1.144827 0 4.912903 2.961065 2.214272 0 5.476175 4.928441 0.833303 0 2.723203 4.781212 0.266797 0 2.406407 3.453301 1.388182 0 3.088707 4.965115 1.98488 0 5.948305 2.601389 2.17138 0 4.82736 3.607201 3.09889 0 4.25384 2.100286 2.378142 0 5.457653 5.51114 1.765502 0 6.511089 4.617322 0.654705 0 5.186909 5.605677 0.024913 Gaussian 16 GINC-IRENE3556 ZOUBRITL Me_tBu-H2 DZ ES64L-G16RevC.01 23-Mar-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) 216.9888999999999 0 1 AuxInfo=1/0/N:24,25,26,37,38,39,12,16,2,4,3,7,5,9,23,36,11,20/E:(1,2,3,4,5,6)(7,8)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.4/rA:48nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s11;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;/rC:.4713,.311,.7783;1.5289,.2502,.5394;2.2788,1.4156,.4237;2.1215,-.9984,.3498;3.6446,1.3978,.1058;1.8057,2.3815,.5807;3.4776,-1.0694,.0533;1.538,-1.9085,.4389;4.184,.1215,-.0587;3.9585,-2.0346,-.0827;4.6119,2.7151,-.044;6.0126,-.6405,-1.586;5.4445,-.2114,-2.4101;7.0783,-.4921,-1.766;5.7948,-1.7024,-1.4718;6.4211,-.3498,.8434;6.1818,-1.3897,1.0688;7.486,-.2425,.6303;6.1363,.2956,1.6742;5.6413,.0825,-.3444;5.6946,2.2984,.3911;5.8641,1.0858,-.4986;4.9395,3.0364,-1.6289;4.4065,1.8928,-2.466;4.2556,4.3345,-2.0025;6.44,3.1595,-1.7889;4.8952,.9338,-2.1698;3.3038,1.7891,-2.3251;4.6088,2.0727,-3.5494;4.633,5.1699,-1.3653;4.4539,4.5883,-3.0717;3.1518,4.2477,-1.8588;6.7042,3.3771,-2.8518;6.8322,3.9874,-1.1507;6.9422,2.209,-1.4876;4.178,3.9431,.969;2.861,4.5141,.4875;4.0354,3.379,2.3667;5.2628,4.9986,.9287;2.9645,4.906,-.5527;2.0702,3.726,.4942;2.5313,5.351,1.1493;5.0019,2.936,2.7076;3.7418,4.1818,3.0852;3.2524,2.5833,2.3867;5.0058,5.8506,1.6033;6.2375,4.5669,1.2603;5.3826,5.3932,-.1088; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_tBu-H2.log NProcShared=64 Mem=60GB Chk=Me_tBu-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_tBu-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 R47 R48 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 20 23 23 23 24 24 24 25 25 25 26 26 26 36 36 36 37 37 37 38 38 38 39 39 39 2 3 4 5 6 7 8 9 11 9 10 20 21 23 36 13 14 15 20 17 18 19 20 22 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 41 42 43 44 45 46 47 48 1.086 1.3906 1.395 1.4024 1.087 1.3899 1.0848 1.3953 1.6412 1.3892 1.0869 1.4855 1.2391 1.65 1.65 1.0891 1.0909 1.09 1.4839 1.0906 1.0913 1.09 1.4852 1.0392 1.5141 1.514 1.514 1.1164 1.1164 1.1166 1.1165 1.1167 1.1165 1.1167 1.1164 1.1165 1.5141 1.514 1.514 1.1164 1.1164 1.1166 1.1165 1.1167 1.1165 1.1167 1.1164 1.1165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 24 24 25 23 23 23 27 27 28 23 23 23 30 30 31 23 23 23 33 33 34 11 11 11 37 37 38 36 36 36 40 40 41 36 36 36 43 43 44 36 36 36 46 46 47 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 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 36 23 36 36 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 119.7695 119.59 120.6405 122.2348 119.8679 117.8973 119.2894 120.7431 119.9658 114.5083 125.7653 119.7107 118.0026 120.2503 121.7469 125.3128 115.2097 119.4616 102.2991 111.1586 112.7318 103.2537 105.3363 119.805 109.3356 111.0304 108.0966 110.1804 108.4395 109.6945 110.3756 110.4696 109.1283 110.2194 109.1224 107.4604 114.785 111.644 102.3253 113.3229 107.014 106.6871 108.3085 108.3146 108.3057 110.6182 110.6028 110.6013 110.3664 110.3674 110.5459 108.6055 108.446 108.4462 110.3714 110.5421 110.3742 108.4467 108.5976 108.4451 110.5421 110.3677 110.3667 108.4512 108.4449 108.6049 108.3085 108.3146 108.3057 110.6182 110.6028 110.6013 110.3664 110.3674 110.5459 108.6055 108.446 108.4462 110.3714 110.5421 110.3742 108.4467 108.5976 108.4451 110.542 110.3677 110.3667 108.4512 108.4449 108.6049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 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 5 21 21 21 36 36 36 5 5 5 21 21 21 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 11 11 11 25 25 25 26 26 26 11 11 11 24 24 24 26 26 26 11 11 11 24 24 24 25 25 25 11 11 11 38 38 38 39 39 39 11 11 11 37 37 37 39 39 39 11 11 11 37 37 37 38 38 38 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 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 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 36 21 23 36 5 20 5 20 12 16 22 12 16 22 24 25 26 24 25 26 24 25 26 37 38 39 37 38 39 37 38 39 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 -179.4289 0.4946 0.4862 -179.5902 -179.5614 -0.042 0.5233 -179.9573 -1.0865 -179.6334 178.9885 0.4416 -0.8241 179.069 179.6527 -0.4542 0.7776 -177.7547 179.42 0.8878 145.2226 -105.1445 32.589 -33.2551 76.3779 -145.8887 0.16 178.6348 -179.7314 -1.2566 -124.2615 105.0167 -8.744 57.1141 -73.6078 172.6316 -8.0537 111.9614 -128.0453 100.962 -139.0229 -19.0296 -142.4184 -22.4033 97.59 -69.8006 50.2145 170.2078 179.4437 -60.5412 59.4521 63.9085 -176.0763 -56.0831 54.0427 -176.0545 -58.7361 172.4763 -57.6209 59.6975 -67.1533 62.7495 -179.9321 66.455 -65.0151 177.4755 -172.8614 55.6685 -61.8409 -53.3546 175.1753 57.6659 -60.0395 60.0161 179.9887 -178.603 -58.5474 61.4253 58.5042 178.5598 -61.4675 60.0107 179.9842 -60.0426 178.5705 -61.456 58.5172 -58.5358 61.4376 -178.5891 179.9689 -60.0544 60.0009 61.4235 -178.5999 -58.5446 -61.4791 58.4975 178.5528 -60.0395 60.0161 179.9887 -178.603 -58.5474 61.4253 58.5042 178.5598 -61.4675 60.0107 179.9842 -60.0426 178.5705 -61.456 58.5172 -58.5358 61.4376 -178.5891 179.9689 -60.0544 60.0009 61.4235 -178.5999 -58.5446 -61.4791 58.4975 178.5528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00365 0.00547 0.00574 0.00578 0.00584 0.00591 0.00614 0.00787 0.00822 0.01400 0.01457 0.01739 0.02146 0.02163 0.02194 0.02197 0.02216 0.02325 0.02639 0.03237 0.03451 0.03765 0.04368 0.04735 0.05007 0.05292 0.05423 0.05471 0.05479 0.05516 0.05573 0.05616 0.05630 0.05635 0.05642 0.05685 0.05689 0.05740 0.05836 0.05977 0.06000 0.06075 0.06114 0.06257 0.06582 0.07334 0.07660 0.08997 0.14211 0.14886 0.15374 0.15468 0.15790 0.15916 0.15934 0.15948 0.15961 0.15979 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16024 0.16027 0.16042 0.16090 0.16117 0.16237 0.16310 0.16381 0.16535 0.17056 0.17784 0.18325 0.19432 0.20356 0.20750 0.21761 0.22006 0.22363 0.23693 0.25185 0.27945 0.29672 0.30064 0.30731 0.31008 0.31051 0.31171 0.31237 0.31403 0.31703 0.31890 0.31901 0.31903 0.31905 0.31906 0.31909 0.31915 0.31923 0.31938 0.31955 0.32062 0.32154 0.32198 0.32700 0.33381 0.33787 0.34494 0.34574 0.34667 0.34725 0.34745 0.34833 0.34903 0.35158 0.35219 0.35285 0.35419 0.35869 0.36231 0.39506 0.40285 0.42283 0.44125 0.45285 0.46173 0.47107 0.47407 0.86370 -5.70364273e-08 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 R47 R48 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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.05227 2.62584 2.63598 2.66276 2.04977 2.62088 2.05004 2.64276 3.11488 2.63113 2.05392 2.79292 2.40081 3.16358 3.15786 2.05827 2.06136 2.06096 2.80389 2.06076 2.06152 2.05673 2.80216 2.01125 2.91116 2.90722 2.91288 2.07602 2.06899 2.07831 2.06914 2.07938 2.07021 2.07956 2.06425 2.07224 2.91109 2.91143 2.90449 2.06783 2.06928 2.07879 2.07524 2.07805 2.07444 2.07950 2.07174 2.06894 2.08952 2.08993 2.10373 2.14854 2.06539 2.06926 2.07517 2.10931 2.09870 1.97990 2.14892 2.15436 2.06941 2.09808 2.11569 2.18959 2.02376 2.06969 1.88912 1.94573 1.91483 1.78141 1.79372 2.11538 1.92396 1.91665 1.88926 1.92074 1.90164 1.91120 1.91749 1.92118 1.91217 1.92135 1.89847 1.89285 1.97197 1.99142 1.74547 1.96160 1.87689 1.89905 1.91761 2.00043 1.94244 1.87588 1.84674 1.87317 1.93451 1.96135 1.94131 1.87827 1.86529 1.87900 1.94839 1.93603 1.96008 1.86995 1.87856 1.86628 1.93482 1.96478 1.93756 1.87107 1.87767 1.87405 2.00611 1.89692 1.95479 1.85735 1.87745 1.86375 1.96129 1.94859 1.93077 1.87970 1.87257 1.86656 1.94033 1.94716 1.94183 1.87172 1.89060 1.86890 1.93652 1.94552 1.95080 1.87913 1.86769 1.88058 -3.14066 -0.00164 0.00094 3.13996 3.13465 -0.00295 -0.00696 3.13863 0.00609 -3.13867 -3.13293 0.00550 0.00539 -3.13420 -3.14017 0.00343 -0.00783 3.11491 3.13694 -0.02351 -3.07045 -1.12468 1.26795 0.06766 2.01342 -1.87712 0.00231 -3.11997 -3.14131 0.01959 -1.96389 2.05002 0.02633 1.16021 -1.10906 -3.13275 -0.64026 1.47378 -2.67984 1.37289 -2.79625 -0.66669 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2.80218 2.01130 2.91114 2.90720 2.91289 2.07601 2.06899 2.07831 2.06914 2.07939 2.07021 2.07956 2.06424 2.07223 2.91110 2.91144 2.90446 2.06782 2.06927 2.07880 2.07522 2.07805 2.07444 2.07950 2.07175 2.06893 2.08953 2.08993 2.10373 2.14854 2.06538 2.06926 2.07517 2.10931 2.09870 1.97990 2.14889 2.15440 2.06943 2.09807 2.11569 2.18957 2.02379 2.06967 1.88916 1.94561 1.91490 1.78146 1.79372 2.11538 1.92397 1.91665 1.88928 1.92072 1.90163 1.91120 1.91749 1.92114 1.91220 1.92133 1.89850 1.89284 1.97206 1.99137 1.74537 1.96161 1.87699 1.89900 1.91765 2.00037 1.94245 1.87589 1.84674 1.87319 1.93448 1.96139 1.94132 1.87830 1.86525 1.87898 1.94839 1.93605 1.96006 1.86995 1.87858 1.86627 1.93481 1.96481 1.93755 1.87107 1.87766 1.87405 2.00611 1.89690 1.95489 1.85728 1.87743 1.86375 1.96127 1.94863 1.93078 1.87970 1.87254 1.86654 1.94032 1.94716 1.94182 1.87173 1.89062 1.86889 1.93651 1.94554 1.95082 1.87910 1.86768 1.88057 -3.14063 -0.00163 0.00096 3.13996 3.13466 -0.00297 -0.00693 3.13863 0.00603 -3.13888 -3.13297 0.00531 0.00537 -3.13425 -3.14017 0.00340 -0.00776 3.11497 3.13716 -0.02330 -3.07066 -1.12488 1.26769 0.06729 2.01306 -1.87755 0.00228 -3.12000 -3.14131 0.01960 -1.96427 2.04960 0.02605 1.15982 -1.10949 -3.13304 -0.64041 1.47362 -2.68002 1.37276 -2.79639 -0.66685 -2.93484 -0.82080 1.30874 -1.00174 1.07687 3.13185 -3.00838 -0.92977 1.12521 1.30558 -2.89900 -0.84402 0.91052 -3.08836 -0.99871 3.00298 -0.99591 1.09375 -1.17864 1.10566 -3.08787 1.19795 -1.07653 3.12984 -2.98891 1.01979 -1.05702 -0.89938 3.10933 1.03251 -0.99192 1.11053 -3.06450 3.10404 -1.07670 1.03145 1.10675 -3.07399 -0.96584 1.10279 -3.09624 -1.00896 -3.04357 -0.95942 1.12786 -1.06402 1.02014 3.10742 3.05518 -1.13224 0.96928 0.97280 3.06856 -1.11311 -1.02635 1.06942 -3.11225 -0.99995 1.11428 -3.09239 -3.10050 -0.98627 1.09024 1.19047 -2.97848 -0.90197 1.04266 3.13113 -1.06617 -3.07088 -0.98241 1.10347 -1.06935 1.01912 3.10501 -2.98877 -0.89462 1.21120 1.07378 -3.11525 -1.00943 -0.91410 1.18005 -2.99732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001461 0.000385 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.777578e-08 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 R47 R48 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 20 23 23 23 24 24 24 25 25 25 26 26 26 36 36 36 37 37 37 38 38 38 39 39 39 2 3 4 5 6 7 8 9 11 9 10 20 21 23 36 13 14 15 20 17 18 19 20 22 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 41 42 43 44 45 46 47 48 1.086 1.3895 1.3949 1.4091 1.0847 1.3869 1.0848 1.3985 1.6483 1.3923 1.0869 1.4779 1.2705 1.6741 1.6711 1.0892 1.0908 1.0906 1.4838 1.0905 1.0909 1.0884 1.4828 1.0643 1.5405 1.5384 1.5414 1.0986 1.0949 1.0998 1.0949 1.1004 1.0955 1.1005 1.0924 1.0966 1.5405 1.5407 1.537 1.0942 1.095 1.1 1.0982 1.0997 1.0977 1.1004 1.0963 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 24 24 25 23 23 23 27 27 28 23 23 23 30 30 31 23 23 23 33 33 34 11 11 11 37 37 38 36 36 36 40 40 41 36 36 36 43 43 44 36 36 36 46 46 47 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 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 36 23 36 36 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 119.7208 119.7444 120.5349 123.102 118.3379 118.5599 118.8985 120.8547 120.2464 113.4397 123.1241 123.4359 118.5685 120.2114 121.22 125.454 115.953 118.5845 108.2383 111.4823 109.7117 102.0674 102.7728 121.2026 110.235 109.8162 108.2467 110.0502 108.9561 109.5037 109.8638 110.0754 109.559 110.0852 108.7745 108.4522 112.9858 114.1 100.0083 112.3916 107.5378 108.8073 109.871 114.6163 111.2937 107.4802 105.8106 107.3249 110.839 112.377 111.2286 107.6171 106.8732 107.6588 111.6345 110.9262 112.3045 107.1403 107.6337 106.9298 110.8572 112.5736 111.0139 107.2042 107.5824 107.3753 114.9417 108.6852 112.0014 106.418 107.5702 106.7851 112.3734 111.6458 110.625 107.6987 107.2901 106.946 111.1728 111.5641 111.2588 107.2414 108.3234 107.0798 110.9546 111.4698 111.7724 107.666 107.0107 107.7494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 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 5 21 21 21 36 36 36 5 5 5 21 21 21 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 11 11 11 25 25 25 26 26 26 11 11 11 24 24 24 26 26 26 11 11 11 24 24 24 25 25 25 11 11 11 38 38 38 39 39 39 11 11 11 37 37 37 39 39 39 11 11 11 37 37 37 38 38 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 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 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 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178.1838 59.1972 -56.8217 63.6373 -175.5752 177.8561 -61.6849 59.1026 63.4211 -176.1198 -55.3323 63.1901 -177.397 -57.8038 -174.3794 -54.9666 64.6266 -60.9599 58.453 178.0462 175.0516 -64.8707 55.5365 55.7425 175.8202 -63.7726 -58.7994 61.2783 -178.3144 -57.2878 63.8473 -177.178 -177.6441 -56.509 62.4657 68.208 -170.6569 -51.6822 59.736 179.396 -61.0909 -175.9496 -56.2896 63.2235 -61.267 58.3929 177.9061 -171.2374 -51.2502 69.403 61.5325 -178.4803 -57.8271 -52.3699 67.6173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 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 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 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 1 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 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 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. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 48 48 48 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 0 0 0 0 216.9888999999999 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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 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 36 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 37 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 38 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 39 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 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 45 H 1S 2S 3PX 3PY 3PZ 46 H 1S 2S 3PX 3PY 3PZ 47 H 1S 2S 3PX 3PY 3PZ 48 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 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 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|37 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|38 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|39 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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|45 H 1S|2S|3PX|3PY|3PZ|46 H 1S|2S|3PX|3PY|3PZ|47 H 1S|2S|3PX|3PY|3PZ|48 H 1S|2S|3PX|3PY|3PZ 0.53301 0.32550 0.00734 0.00197 0.00263 1.99656 0.67986 0.74464 0.75001 0.56199 0.48883 0.24747 0.18575 0.41589 0.00312 0.00288 0.00644 0.01301 0.00983 1.99666 0.67852 0.75195 0.73879 0.56388 0.53168 0.20836 0.26627 0.41938 0.00269 0.00533 0.00358 0.01088 0.01318 1.99650 0.67681 0.74478 0.74269 0.57894 0.50421 0.21289 0.24630 0.42173 0.00325 0.00527 0.00384 0.01016 0.01245 1.99715 0.68059 0.76195 0.75552 0.50372 0.54849 0.15480 0.16876 0.33180 0.00317 0.00509 0.00614 0.01236 0.00719 0.53239 0.33780 0.00259 0.00693 0.00298 1.99652 0.67631 0.75859 0.72933 0.58458 0.46605 0.20996 0.22172 0.43036 0.00273 0.00689 0.00368 0.00942 0.01195 0.53245 0.32324 0.00406 0.00533 0.00276 1.99663 0.67650 0.60394 0.78823 0.65051 0.44515 0.10728 0.17618 0.43754 0.00460 0.00544 0.00724 0.02002 0.01457 0.53043 0.33345 0.00262 0.00658 0.00310 1.99701 0.50368 0.47582 0.50688 0.55681 0.28179 0.07810 0.14995 0.15764 0.01620 0.00435 0.01159 0.00699 0.01375 1.99646 0.65944 0.72377 0.69631 0.67180 0.58686 0.32112 0.29003 0.25237 0.00968 0.00575 0.00924 0.01063 0.00502 0.52154 0.28062 0.00241 0.00263 0.00625 0.52583 0.29159 0.00722 0.00196 0.00176 0.52479 0.29395 0.00260 0.00659 0.00181 1.99644 0.65932 0.73937 0.74152 0.61236 0.58508 0.34369 0.34654 0.17205 0.01213 0.00622 0.00887 0.00939 0.00364 0.52527 0.29584 0.00267 0.00656 0.00178 0.52576 0.29166 0.00719 0.00221 0.00155 0.52073 0.28345 0.00302 0.00438 0.00401 1.99723 0.76585 0.83539 0.88281 0.80274 0.83337 0.44319 0.46955 0.40004 0.01123 0.01083 0.00770 0.00985 0.00714 0.52997 0.68690 0.00329 0.00172 0.00111 0.46009 0.19597 0.00429 0.02137 0.00365 1.99750 0.64086 0.65085 0.65769 0.72669 0.58513 0.20954 0.19876 0.33562 0.00692 0.00565 0.00913 0.00731 0.01069 1.99663 0.65318 0.69709 0.69860 0.69249 0.59447 0.33289 0.31130 0.32323 0.01239 0.00115 0.00543 0.00296 0.01131 1.99662 0.65230 0.69954 0.69832 0.69475 0.59481 0.30943 0.32123 0.33827 0.00869 0.00204 0.00804 0.00827 0.00592 1.99662 0.65320 0.69437 0.70227 0.69458 0.58954 0.30011 0.33123 0.33304 0.00880 0.00307 0.00688 0.00558 0.00857 0.52941 0.38931 0.00471 0.00414 0.00247 0.52602 0.36383 0.00584 0.00330 0.00241 0.52687 0.37725 0.00236 0.00264 0.00620 0.52740 0.35992 0.00231 0.00530 0.00391 0.52701 0.37950 0.00223 0.00258 0.00642 0.52872 0.37086 0.00589 0.00302 0.00258 0.52742 0.38350 0.00214 0.00263 0.00642 0.52723 0.36439 0.00232 0.00538 0.00402 0.52749 0.37571 0.00473 0.00403 0.00256 1.99749 0.64194 0.65176 0.68175 0.70329 0.57923 0.20625 0.23030 0.29693 0.00857 0.00567 0.00795 0.00732 0.01035 1.99659 0.65106 0.70005 0.69753 0.69718 0.59518 0.29781 0.33633 0.34130 0.00476 0.00507 0.00976 0.00418 0.00895 1.99663 0.65315 0.69404 0.69651 0.69658 0.59799 0.32363 0.33771 0.31447 0.00967 0.00227 0.00861 0.00484 0.00787 1.99661 0.65259 0.69951 0.69529 0.69775 0.59359 0.32278 0.30587 0.33513 0.00549 0.00204 0.01202 0.00805 0.00544 0.52677 0.36557 0.00270 0.00338 0.00554 0.52684 0.36676 0.00399 0.00498 0.00261 0.52681 0.37908 0.00216 0.00417 0.00490 0.52757 0.37969 0.00631 0.00275 0.00229 0.52622 0.37270 0.00235 0.00382 0.00501 0.52712 0.37127 0.00406 0.00505 0.00237 0.52761 0.38300 0.00223 0.00345 0.00553 0.52708 0.36662 0.00615 0.00264 0.00251 0.52787 0.36072 0.00262 0.00388 0.00502 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 45 46 47 48 H C C C C H C H C H B C H H H C H H H N H H C C C C H H H H H H H H H C C C C H H H H H H H H H 0.129547 -0.106282 -0.191163 -0.159815 0.063282 0.117314 -0.108093 0.132159 0.066158 0.123820 0.239443 -0.238484 0.186552 0.171642 0.170259 -0.236620 0.167882 0.171631 0.184419 -0.476945 -0.222990 0.314622 -0.042314 -0.333122 -0.338241 -0.327863 0.069946 0.098596 0.084682 0.101173 0.082267 0.088943 0.077883 0.096663 0.085493 -0.028797 -0.345742 -0.343983 -0.332153 0.096050 0.094809 0.082884 0.081397 0.089896 0.090125 0.078177 0.095012 0.099880 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 65 66 67 68 69 70 71 72 73 74 O O O O O V V V V V -0.332956 -0.329064 -0.326014 -0.305867 -0.285603 0.060448 0.071099 0.129928 0.163116 0.170890 1.264496 1.235827 1.167578 1.244341 1.288137 1.350764 1.373747 1.000981 1.099082 1.106989 7.021513029762D+02 2.4159 -8.8442 2.0664 9.3982 -86.5439 -137.9389 -122.4938 -44.8168 12.2609 1.5157 29.1149 -22.2800 -6.8349 -44.8168 12.2609 1.5157 -1259.0467 -779.2737 95.9604 -612.3538 -465.6810 96.4168 -521.1507 -249.8185 35.3083 13.3476 -12779.6590 -6096.0095 -1789.1692 -4388.6310 768.0321 -3544.5416 323.1089 435.1209 333.6437 -3983.7888 -2794.5819 -1321.0526 191.2380 170.4124 -1136.7101 0 -707.1808479 8.616E-9 5.704E-6 21.6462413,-16.5646549,-5.0815864,-33.3202017,9.1156612,1.1268867 C01 [X(C16H30B1N1)] 0.950474 -3.4795725 0.8129825 0.000000992 -0.000000364 0.000002317 0.000000716 0.000004349 0.000002254 0.000000037 -0.000004735 0.000005838 0.000008253 -0.000007831 0.000004089 -0.000005062 0.000004914 -0.000006572 -0.000001121 0.000002288 0.000001712 -0.000007739 -0.000006610 -0.000004432 0.000000971 0.000000231 0.000004138 0.000012067 0.000019237 0.000006388 -0.000001284 0.000001881 0.000002671 -0.000007729 0.000001137 0.000003476 0.000001883 0.000006082 -0.000000916 -0.000002991 -0.000003162 0.000003071 0.000000171 0.000002001 -0.000000791 0.000004450 0.000000019 0.000003857 0.000001421 -0.000001753 0.000001879 0.000000146 0.000003113 0.000007341 0.000001909 -0.000001929 0.000001647 0.000004426 0.000000919 0.000001292 0.000009288 -0.000026307 -0.000020747 0.000006715 0.000006431 0.000002608 -0.000010612 0.000005665 0.000001459 -0.000005934 -0.000003536 0.000010011 -0.000003315 -0.000003994 -0.000004119 0.000001400 -0.000003681 -0.000004548 -0.000005818 0.000004142 -0.000003088 -0.000000904 0.000001775 -0.000004086 -0.000001707 -0.000002778 -0.000001190 -0.000002139 -0.000002567 -0.000000095 -0.000001257 0.000001186 -0.000000420 -0.000002581 -0.000001780 0.000000265 -0.000003293 -0.000003423 0.000004312 -0.000001034 -0.000002050 -0.000002011 0.000001906 -0.000002477 -0.000002626 -0.000001418 0.000000578 -0.000002216 0.000020692 -0.000002937 -0.000018119 -0.000006111 -0.000002852 -0.000000303 -0.000011214 0.000001346 0.000006074 -0.000014942 -0.000001860 0.000005641 0.000003936 -0.000002161 0.000003063 -0.000000793 0.000001137 0.000003758 -0.000001712 0.000002554 0.000000738 0.000002545 0.000005540 -0.000004109 0.000002146 0.000001665 -0.000002377 0.000004759 0.000003873 -0.000000221 0.000001944 0.000002580 -0.000002401 0.000006685 0.000003498 -0.000003655 0.000001253 0.000000646 -0.000000855 216.9888999999999 AuxInfo=1/0/N:24,25,26,37,38,39,12,16,2,4,3,7,5,9,23,36,11,20/E:(1,2,3,4,5,6)(7,8)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.4/rA:48nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s11;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;/rC:.3595,.5675,-.3834;1.4261,.4277,-.2342;2.2891,1.5071,-.3779;1.9186,-.8338,.1002;3.6836,1.4063,-.2021;1.868,2.4717,-.6401;3.2846,-.9944,.2785;1.2492,-1.6796,.2164;4.1113,.115,.1225;3.6921,-1.9694,.5326;4.7074,2.6873,-.3685;6.1718,-.9118,-.7713;5.8711,-.5157,-1.7404;7.2578,-.8836,-.6727;5.813,-1.9359,-.6629;5.981,-.4775,1.6477;5.6419,-1.4966,1.8363;7.0688,-.4302,1.7159;5.5314,.2049,2.3666;5.5697,-.0615,.2852;5.898,2.2649,-.2334;5.8967,.9374,.118;4.717,3.2643,-1.94;4.5933,2.0902,-2.9297;3.5913,4.2618,-2.2633;6.0534,3.9561,-2.2741;5.3982,1.3594,-2.7717;3.6404,1.5602,-2.8306;4.676,2.4362,-3.9704;3.6749,5.1734,-1.6626;3.6269,4.5655,-3.3203;2.5967,3.8379,-2.0865;6.0862,4.2544,-3.3329;6.2193,4.8572,-1.6793;6.9004,3.2836,-2.093;4.5324,3.7214,.9324;3.1053,4.2606,1.1462;4.909,2.9633,2.2197;5.476,4.931,.8374;2.7222,4.7857,.266;2.4017,3.4568,1.3868;3.081,4.9701,1.9865;5.9461,2.6045,2.1797;4.8204,3.6059,3.1077;4.2508,2.0995,2.3799;5.4608,5.516,1.7693;6.5114,4.619,.6573;5.1863,5.6095,.0285; Gaussian 16 GINC-IRENE3556 ZOUBRITL Me_tBu-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 0 0 0 0 216.9888999999999 AuxInfo=1/0/N:24,25,26,37,38,39,12,16,2,4,3,7,5,9,23,36,11,20/E:(1,2,3,4,5,6)(7,8)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.4/rA:48nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s11;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;/rC:.3595,.5675,-.3834;1.4261,.4277,-.2342;2.2891,1.5071,-.3779;1.9186,-.8338,.1002;3.6836,1.4063,-.2021;1.868,2.4717,-.6401;3.2846,-.9944,.2785;1.2492,-1.6796,.2164;4.1113,.115,.1225;3.6921,-1.9694,.5326;4.7074,2.6873,-.3685;6.1718,-.9118,-.7713;5.8711,-.5157,-1.7404;7.2578,-.8836,-.6727;5.813,-1.9359,-.6629;5.981,-.4775,1.6477;5.6419,-1.4966,1.8363;7.0688,-.4302,1.7159;5.5314,.2049,2.3666;5.5697,-.0615,.2852;5.898,2.2649,-.2334;5.8967,.9374,.118;4.717,3.2643,-1.94;4.5933,2.0902,-2.9297;3.5913,4.2618,-2.2633;6.0534,3.9561,-2.2741;5.3982,1.3594,-2.7717;3.6404,1.5602,-2.8306;4.676,2.4362,-3.9704;3.6749,5.1734,-1.6626;3.6269,4.5655,-3.3203;2.5967,3.8379,-2.0865;6.0862,4.2544,-3.3329;6.2193,4.8572,-1.6793;6.9004,3.2836,-2.093;4.5324,3.7214,.9324;3.1053,4.2606,1.1462;4.909,2.9634,2.2197;5.476,4.931,.8374;2.7222,4.7857,.266;2.4017,3.4568,1.3868;3.081,4.9701,1.9865;5.9461,2.6045,2.1797;4.8204,3.6059,3.1077;4.2508,2.0995,2.3799;5.4608,5.516,1.7693;6.5114,4.619,.6573;5.1863,5.6095,.0285; Me_tBu-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 R47 R48 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 20 23 23 23 24 24 24 25 25 25 26 26 26 36 36 36 37 37 37 38 38 38 39 39 39 2 3 4 5 6 7 8 9 11 9 10 20 21 23 36 13 14 15 20 17 18 19 20 22 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 41 42 43 44 45 46 47 48 1.086 1.3895 1.3949 1.4091 1.0847 1.3869 1.0848 1.3985 1.6483 1.3923 1.0869 1.4779 1.2705 1.6741 1.6711 1.0892 1.0908 1.0906 1.4838 1.0905 1.0909 1.0884 1.4828 1.0643 1.5405 1.5384 1.5414 1.0986 1.0949 1.0998 1.0949 1.1004 1.0955 1.1005 1.0924 1.0966 1.5405 1.5407 1.537 1.0942 1.095 1.1 1.0982 1.0997 1.0977 1.1004 1.0963 1.0948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 24 24 25 23 23 23 27 27 28 23 23 23 30 30 31 23 23 23 33 33 34 11 11 11 37 37 38 36 36 36 40 40 41 36 36 36 43 43 44 36 36 36 46 46 47 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 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 36 23 36 36 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 119.7208 119.7444 120.5349 123.102 118.3379 118.5599 118.8985 120.8547 120.2464 113.4397 123.1241 123.4359 118.5685 120.2114 121.22 125.454 115.953 118.5845 108.2383 111.4823 109.7117 102.0674 102.7728 121.2026 110.235 109.8162 108.2467 110.0502 108.9561 109.5037 109.8638 110.0754 109.559 110.0852 108.7745 108.4522 112.9858 114.1 100.0083 112.3916 107.5378 108.8073 109.871 114.6163 111.2937 107.4802 105.8106 107.3249 110.839 112.377 111.2286 107.6171 106.8732 107.6588 111.6345 110.9262 112.3045 107.1403 107.6337 106.9298 110.8572 112.5736 111.0139 107.2042 107.5824 107.3753 114.9417 108.6852 112.0014 106.418 107.5702 106.7851 112.3734 111.6458 110.625 107.6987 107.2901 106.946 111.1728 111.5641 111.2588 107.2414 108.3234 107.0798 110.9546 111.4698 111.7724 107.666 107.0107 107.7494 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 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 5 21 21 21 36 36 36 5 5 5 21 21 21 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 11 11 11 25 25 25 26 26 26 11 11 11 24 24 24 26 26 26 11 11 11 24 24 24 25 25 25 11 11 11 38 38 38 39 39 39 11 11 11 37 37 37 39 39 39 11 11 11 37 37 37 38 38 38 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 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 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 36 21 23 36 5 20 5 20 12 16 22 12 16 22 24 25 26 24 25 26 24 25 26 37 38 39 37 38 39 37 38 39 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 -179.9467 -0.0941 0.0541 179.9067 179.6022 -0.169 -0.3985 179.8303 0.3487 -179.8328 -179.5036 0.3149 0.3086 -179.5763 -179.9187 0.1964 -0.4486 178.471 179.7335 -1.3468 -175.9236 -64.4397 72.6483 3.8768 115.3607 -107.5512 0.1325 -178.7612 -179.9838 1.1224 -112.5228 117.4578 1.5089 66.4751 -63.5444 -179.4933 -36.6843 84.4416 -153.5436 78.661 -160.2131 -38.1983 -168.1476 -47.0217 74.9931 -57.4155 61.685 179.4239 -172.3833 -53.2828 64.4562 74.7911 -166.1084 -48.3695 52.1904 -176.9293 -57.2019 172.0783 -57.0415 62.6859 -67.5092 63.3711 -176.9015 68.6674 -61.6464 179.3671 -171.2248 58.4614 -60.5252 -51.5024 178.1838 59.1972 -56.8217 63.6373 -175.5752 177.8561 -61.6849 59.1026 63.4211 -176.1198 -55.3323 63.1901 -177.397 -57.8038 -174.3794 -54.9666 64.6266 -60.9599 58.453 178.0462 175.0516 -64.8707 55.5365 55.7425 175.8202 -63.7726 -58.7994 61.2783 -178.3144 -57.2878 63.8473 -177.178 -177.6441 -56.509 62.4657 68.208 -170.6569 -51.6822 59.736 179.396 -61.0909 -175.9496 -56.2896 63.2235 -61.267 58.3929 177.9061 -171.2374 -51.2502 69.403 61.5325 -178.4803 -57.8271 -52.3699 67.6173 -171.7295 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00158 0.00212 0.00322 0.00349 0.00394 0.00446 0.00505 0.00560 0.00595 0.00758 0.01394 0.01488 0.01726 0.01778 0.01895 0.02226 0.02505 0.02700 0.02743 0.03015 0.03175 0.03460 0.03696 0.03872 0.04186 0.04561 0.04576 0.04617 0.04656 0.04672 0.04700 0.04744 0.04758 0.04789 0.04795 0.04815 0.04830 0.04864 0.04871 0.04888 0.04925 0.04958 0.05362 0.05492 0.05627 0.06144 0.06544 0.06862 0.08450 0.11239 0.11704 0.11840 0.11859 0.11881 0.11932 0.12043 0.12351 0.12394 0.12490 0.12674 0.12977 0.13335 0.13698 0.13756 0.13840 0.14056 0.14298 0.14391 0.14454 0.14553 0.14876 0.15188 0.15360 0.15557 0.15763 0.15931 0.16357 0.16457 0.17059 0.17240 0.17442 0.17765 0.18202 0.18212 0.18723 0.19523 0.19571 0.20517 0.20881 0.23309 0.25153 0.26291 0.27431 0.27615 0.27769 0.27892 0.28245 0.30273 0.30680 0.32196 0.32700 0.32812 0.32835 0.32875 0.32963 0.33135 0.33211 0.33424 0.33455 0.33653 0.33785 0.33954 0.34041 0.34164 0.34250 0.34603 0.34636 0.34838 0.35224 0.35368 0.35420 0.35457 0.35542 0.35852 0.35952 0.36295 0.36448 0.36565 0.36635 0.36887 0.37407 0.40129 0.42580 0.43075 0.47393 0.49203 0.52394 0.89608 Angle between quadratic step and forces= 76.89 degrees. 1 2 0.00084117 0.00000046 0.00000041 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 R47 R48 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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.05227 2.62584 2.63598 2.66276 2.04977 2.62088 2.05004 2.64276 3.11488 2.63113 2.05392 2.79292 2.40081 3.16358 3.15786 2.05827 2.06136 2.06096 2.80389 2.06076 2.06152 2.05673 2.80216 2.01125 2.91116 2.90722 2.91288 2.07602 2.06899 2.07831 2.06914 2.07938 2.07021 2.07956 2.06425 2.07224 2.91109 2.91143 2.90449 2.06783 2.06928 2.07879 2.07524 2.07805 2.07444 2.07950 2.07174 2.06894 2.08952 2.08993 2.10373 2.14854 2.06539 2.06926 2.07517 2.10931 2.09870 1.97990 2.14892 2.15436 2.06941 2.09808 2.11569 2.18959 2.02376 2.06969 1.88912 1.94573 1.91483 1.78141 1.79372 2.11538 1.92396 1.91665 1.88926 1.92074 1.90164 1.91120 1.91749 1.92118 1.91217 1.92135 1.89847 1.89285 1.97197 1.99142 1.74547 1.96160 1.87689 1.89905 1.91761 2.00043 1.94244 1.87588 1.84674 1.87317 1.93451 1.96135 1.94131 1.87827 1.86529 1.87900 1.94839 1.93603 1.96008 1.86995 1.87856 1.86628 1.93482 1.96478 1.93756 1.87107 1.87767 1.87405 2.00611 1.89692 1.95479 1.85735 1.87745 1.86375 1.96129 1.94859 1.93077 1.87970 1.87257 1.86656 1.94033 1.94716 1.94183 1.87172 1.89060 1.86890 1.93652 1.94552 1.95080 1.87913 1.86769 1.88058 -3.14066 -0.00164 0.00094 3.13996 3.13465 -0.00295 -0.00696 3.13863 0.00609 -3.13867 -3.13293 0.00550 0.00539 -3.13420 -3.14017 0.00343 -0.00783 3.11491 3.13694 -0.02351 -3.07045 -1.12468 1.26795 0.06766 2.01342 -1.87712 0.00231 -3.11997 -3.14131 0.01959 -1.96389 2.05002 0.02633 1.16021 -1.10906 -3.13275 -0.64026 1.47378 -2.67984 1.37289 -2.79625 -0.66669 -2.93473 -0.82068 1.30888 -1.00209 1.07661 3.13154 -3.00866 -0.92996 1.12497 1.30535 -2.89914 -0.84421 0.91089 -3.08800 -0.99836 3.00333 -0.99556 1.09408 -1.17826 1.10603 -3.08751 1.19847 -1.07593 3.13055 -2.98844 1.02034 -1.05636 -0.89889 3.10989 1.03319 -0.99173 1.11068 -3.06436 3.10417 -1.07660 1.03154 1.10691 -3.07387 -0.96573 1.10288 -3.09616 -1.00887 -3.04350 -0.95935 1.12795 -1.06395 1.02020 3.10749 3.05523 -1.13221 0.96930 0.97289 3.06864 -1.11304 -1.02624 1.06951 -3.11217 -0.99986 1.11435 -3.09234 -3.10047 -0.98627 1.09023 1.19045 -2.97853 -0.90203 1.04259 3.13105 -1.06624 -3.07090 -0.98244 1.10346 -1.06931 1.01915 3.10505 -2.98866 -0.89448 1.21131 1.07394 -3.11507 -1.00927 -0.91403 1.18014 -2.99725 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 9.38D+01 3.14D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 5.67D+00 3.28D-01. 144 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 7.74D-02 4.19D-02. 144 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 6.26D-04 3.34D-03. 144 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 3.16D-06 2.87D-04. 144 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 1.42D-08 1.10D-05. 97 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 6.39D-11 6.57D-07. 6 vectors produced by pass 7 Test12= 2.30D-14 1.00D-09 XBig12= 2.48D-13 3.79D-08. 3 vectors produced by pass 8 Test12= 2.30D-14 1.00D-09 XBig12= 9.73D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 970 with 147 vectors. Isotropic polarizability for W= 0.000000 215.42 Bohr**3. 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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 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 36 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 37 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 38 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 39 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 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 45 H 1S 2S 3PX 3PY 3PZ 46 H 1S 2S 3PX 3PY 3PZ 47 H 1S 2S 3PX 3PY 3PZ 48 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 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 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|37 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|38 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|39 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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|45 H 1S|2S|3PX|3PY|3PZ|46 H 1S|2S|3PX|3PY|3PZ|47 H 1S|2S|3PX|3PY|3PZ|48 H 1S|2S|3PX|3PY|3PZ 0.53301 0.32550 0.00734 0.00197 0.00263 1.99656 0.67986 0.74464 0.75001 0.56199 0.48883 0.24747 0.18575 0.41589 0.00312 0.00288 0.00644 0.01301 0.00983 1.99666 0.67852 0.75195 0.73879 0.56388 0.53168 0.20836 0.26627 0.41938 0.00269 0.00533 0.00358 0.01088 0.01318 1.99650 0.67681 0.74478 0.74269 0.57894 0.50421 0.21289 0.24630 0.42173 0.00325 0.00527 0.00384 0.01016 0.01245 1.99715 0.68059 0.76195 0.75552 0.50372 0.54849 0.15480 0.16876 0.33180 0.00317 0.00509 0.00614 0.01236 0.00719 0.53239 0.33780 0.00259 0.00693 0.00298 1.99652 0.67631 0.75859 0.72933 0.58458 0.46605 0.20996 0.22172 0.43036 0.00273 0.00689 0.00368 0.00942 0.01195 0.53245 0.32324 0.00406 0.00533 0.00276 1.99663 0.67650 0.60394 0.78823 0.65051 0.44515 0.10728 0.17618 0.43754 0.00460 0.00544 0.00724 0.02002 0.01457 0.53043 0.33345 0.00262 0.00658 0.00310 1.99701 0.50368 0.47582 0.50688 0.55681 0.28179 0.07810 0.14995 0.15764 0.01620 0.00435 0.01159 0.00699 0.01375 1.99646 0.65944 0.72377 0.69631 0.67180 0.58686 0.32112 0.29003 0.25237 0.00968 0.00575 0.00924 0.01063 0.00502 0.52154 0.28062 0.00241 0.00263 0.00625 0.52583 0.29159 0.00722 0.00196 0.00176 0.52479 0.29395 0.00260 0.00659 0.00181 1.99644 0.65932 0.73937 0.74152 0.61236 0.58508 0.34369 0.34654 0.17205 0.01213 0.00622 0.00887 0.00939 0.00364 0.52527 0.29584 0.00267 0.00656 0.00178 0.52576 0.29166 0.00719 0.00221 0.00155 0.52073 0.28345 0.00302 0.00438 0.00401 1.99723 0.76585 0.83539 0.88281 0.80274 0.83337 0.44319 0.46955 0.40004 0.01123 0.01083 0.00770 0.00985 0.00714 0.52997 0.68690 0.00329 0.00172 0.00111 0.46009 0.19597 0.00429 0.02137 0.00365 1.99750 0.64086 0.65085 0.65769 0.72669 0.58513 0.20954 0.19876 0.33562 0.00692 0.00565 0.00913 0.00731 0.01069 1.99663 0.65318 0.69709 0.69860 0.69249 0.59447 0.33289 0.31130 0.32323 0.01239 0.00115 0.00543 0.00296 0.01131 1.99662 0.65230 0.69954 0.69832 0.69475 0.59481 0.30943 0.32123 0.33827 0.00869 0.00204 0.00804 0.00827 0.00592 1.99662 0.65320 0.69437 0.70227 0.69458 0.58954 0.30011 0.33123 0.33304 0.00880 0.00307 0.00688 0.00558 0.00857 0.52941 0.38931 0.00471 0.00414 0.00247 0.52602 0.36383 0.00584 0.00330 0.00241 0.52687 0.37725 0.00236 0.00264 0.00620 0.52740 0.35992 0.00231 0.00530 0.00391 0.52701 0.37950 0.00223 0.00258 0.00642 0.52872 0.37086 0.00589 0.00302 0.00258 0.52742 0.38350 0.00214 0.00263 0.00642 0.52723 0.36439 0.00232 0.00538 0.00402 0.52749 0.37571 0.00473 0.00403 0.00256 1.99749 0.64194 0.65176 0.68175 0.70329 0.57923 0.20625 0.23030 0.29693 0.00857 0.00567 0.00795 0.00732 0.01035 1.99659 0.65106 0.70005 0.69753 0.69718 0.59518 0.29781 0.33633 0.34130 0.00476 0.00507 0.00976 0.00418 0.00895 1.99663 0.65315 0.69404 0.69651 0.69658 0.59799 0.32363 0.33771 0.31447 0.00967 0.00227 0.00861 0.00484 0.00787 1.99661 0.65259 0.69951 0.69529 0.69775 0.59359 0.32278 0.30587 0.33513 0.00549 0.00204 0.01202 0.00805 0.00544 0.52677 0.36557 0.00270 0.00338 0.00554 0.52684 0.36676 0.00399 0.00498 0.00261 0.52681 0.37908 0.00216 0.00417 0.00490 0.52757 0.37969 0.00631 0.00275 0.00229 0.52622 0.37270 0.00235 0.00382 0.00501 0.52712 0.37127 0.00406 0.00505 0.00237 0.52761 0.38300 0.00223 0.00345 0.00553 0.52708 0.36662 0.00615 0.00264 0.00251 0.52787 0.36072 0.00262 0.00388 0.00502 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 45 46 47 48 H C C C C H C H C H B C H H H C H H H N H H C C C C H H H H H H H H H C C C C H H H H H H H H H 0.129547 -0.106282 -0.191163 -0.159816 0.063282 0.117315 -0.108093 0.132160 0.066159 0.123820 0.239444 -0.238484 0.186552 0.171642 0.170259 -0.236620 0.167881 0.171631 0.184419 -0.476945 -0.222990 0.314622 -0.042313 -0.333122 -0.338241 -0.327863 0.069946 0.098596 0.084682 0.101173 0.082267 0.088943 0.077883 0.096663 0.085493 -0.028797 -0.345741 -0.343984 -0.332153 0.096050 0.094809 0.082884 0.081397 0.089896 0.090125 0.078177 0.095012 0.099880 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 16 20 23 24 25 26 36 37 38 39 C C C C C C B C C N C C C C C C C C 0.023265 -0.073848 -0.027656 0.063282 0.015727 0.066159 0.016454 0.289968 0.287312 -0.162322 -0.042313 -0.079898 -0.065859 -0.067824 -0.028797 -0.071999 -0.082566 -0.059084 0.00000 222.177 6.922 243.231 4.077 -13.752 180.856 224.373 0.842 229.609 5.341 -12.900 173.692 -0.0004 0.0004 0.0007 8.2551 10.5788 11.1518 47.9346 64.7448 72.0396 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.8680 64.7368 72.0247 92.8523 123.4206 141.9563 155.6335 169.4888 218.7197 227.4539 236.4174 243.2033 253.9817 260.6589 267.0681 280.0533 286.2246 298.0975 311.1204 328.8031 332.2792 340.8721 357.9600 368.9145 373.9012 392.7458 414.4983 418.9328 423.8843 467.3594 509.5346 539.8344 548.2741 577.4115 595.4593 635.2909 737.9293 742.9799 762.8662 787.9079 804.1477 822.1597 886.1941 898.2339 914.3911 948.5966 952.5151 954.5658 958.5431 959.2772 963.7307 966.5261 978.0927 1009.0800 1028.0663 1046.9190 1050.5334 1052.1444 1055.9654 1078.7706 1083.8237 1092.9241 1100.5139 1163.3862 1176.4627 1199.7518 1211.2520 1213.8765 1224.1199 1235.0130 1237.8514 1241.5889 1253.4948 1257.4847 1279.6371 1299.1462 1332.1110 1351.0529 1400.7174 1406.1515 1410.8632 1411.4415 1432.3796 1439.9517 1452.2524 1455.9223 1485.8820 1491.8316 1494.0234 1495.8220 1497.9656 1499.8309 1502.2094 1503.8680 1508.1496 1512.0549 1515.7506 1518.4709 1520.3671 1523.9460 1528.8752 1531.8596 1532.5209 1538.1764 1541.7650 1556.8399 1652.9225 1692.0329 2029.1093 2792.7856 3014.1395 3017.4259 3018.7088 3019.1764 3024.5888 3028.3119 3082.1748 3083.2051 3093.7105 3096.4966 3099.0574 3100.7663 3101.6520 3103.8238 3108.6027 3126.1466 3131.6066 3135.6009 3148.9470 3160.8385 3199.2570 3201.1622 3206.5621 3213.0964 3217.2197 3226.1164 3234.5429 3241.1330 2.8998 3.6289 3.0894 2.6651 2.5933 3.2104 3.1199 3.9193 1.1614 2.3354 1.4349 2.5149 1.8289 1.2311 2.1351 1.6465 1.9248 1.5801 1.7582 1.4107 1.1692 1.2219 1.5965 2.0046 2.1290 2.1701 2.2333 2.2942 2.0392 2.4774 3.2744 2.9290 2.4018 3.4990 3.4153 5.7092 4.2771 2.9418 4.1492 1.5642 3.2317 3.9725 2.6548 1.4766 1.7220 1.6721 1.7113 1.6652 2.7087 1.4533 1.4147 1.2769 1.3319 1.3958 1.2998 1.3902 1.7504 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Gaussian 16 GINC-IRENE3556 ZOUBRITL Me_tBu-H2 ES64L-G16RevC.01 23-Mar-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=6,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 0 0 0 0 216.9888999999999 AuxInfo=1/0/N:24,25,26,37,38,39,12,16,2,4,3,7,5,9,23,36,11,20/E:(1,2,3,4,5,6)(7,8)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.4/rA:48nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s11;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;/rC:.3595,.5675,-.3834;1.4261,.4277,-.2342;2.2891,1.5071,-.3779;1.9186,-.8338,.1002;3.6836,1.4063,-.2021;1.868,2.4717,-.6401;3.2846,-.9944,.2785;1.2492,-1.6796,.2164;4.1113,.115,.1225;3.6921,-1.9694,.5326;4.7074,2.6873,-.3685;6.1718,-.9118,-.7713;5.8711,-.5157,-1.7404;7.2578,-.8836,-.6727;5.813,-1.9359,-.6629;5.981,-.4775,1.6477;5.6419,-1.4966,1.8363;7.0688,-.4302,1.7159;5.5314,.2049,2.3666;5.5697,-.0615,.2852;5.898,2.2649,-.2334;5.8967,.9374,.118;4.717,3.2643,-1.94;4.5933,2.0902,-2.9297;3.5913,4.2618,-2.2633;6.0534,3.9561,-2.2741;5.3982,1.3594,-2.7717;3.6404,1.5602,-2.8306;4.676,2.4362,-3.9704;3.6749,5.1734,-1.6626;3.6269,4.5655,-3.3203;2.5967,3.8379,-2.0865;6.0862,4.2544,-3.3329;6.2193,4.8572,-1.6793;6.9004,3.2836,-2.093;4.5324,3.7214,.9324;3.1053,4.2606,1.1462;4.909,2.9634,2.2197;5.476,4.931,.8374;2.7222,4.7857,.266;2.4017,3.4568,1.3868;3.081,4.9701,1.9865;5.9461,2.6045,2.1797;4.8204,3.6059,3.1077;4.2508,2.0995,2.3799;5.4608,5.516,1.7693;6.5114,4.619,.6573;5.1863,5.6095,.0285; NProcShared=64 Mem=60GB OldChk=Me_tBu-H2_DZ.chk Chk=Me_tBu-H2.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=6,10=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=6,18=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=6,18=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_tBu-H2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_tBu-H2.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 3 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00212 0.00322 0.00348 0.00394 0.00446 0.00505 0.00560 0.00590 0.00753 0.01393 0.01488 0.01725 0.01777 0.01874 0.02225 0.02497 0.02684 0.02738 0.03013 0.03170 0.03459 0.03695 0.03848 0.04186 0.04559 0.04576 0.04616 0.04656 0.04672 0.04700 0.04741 0.04758 0.04788 0.04794 0.04813 0.04830 0.04862 0.04872 0.04888 0.04925 0.04958 0.05362 0.05476 0.05626 0.06141 0.06539 0.06756 0.08416 0.11239 0.11701 0.11837 0.11858 0.11878 0.11930 0.12044 0.12351 0.12394 0.12507 0.12675 0.12978 0.13336 0.13702 0.13756 0.13833 0.14028 0.14298 0.14392 0.14453 0.14547 0.14877 0.15188 0.15348 0.15558 0.15755 0.15961 0.16356 0.16466 0.17058 0.17239 0.17440 0.17756 0.18192 0.18211 0.18724 0.19518 0.19571 0.20470 0.20882 0.23286 0.25112 0.26305 0.27431 0.27615 0.27790 0.27896 0.28272 0.30260 0.30707 0.32173 0.32710 0.32808 0.32835 0.32875 0.32968 0.33138 0.33214 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0.00000 0.00000 -0.00000 -0.00001 0.00000 -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 0.00000 -0.00000 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 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00008 0.00009 0.00008 0.00008 0.00009 0.00008 -0.00006 -0.00006 -0.00005 -0.00007 -0.00007 -0.00006 -0.00004 -0.00004 -0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00002 0.00002 0.00003 -0.00004 -0.00005 -0.00006 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00010 -0.00009 -0.00008 -0.00010 -0.00009 -0.00008 -0.00010 -0.00009 -0.00008 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00007 0.00007 0.00007 0.00005 0.00004 0.00003 0.00005 0.00004 0.00003 0.00004 0.00003 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 2.05012 2.62095 2.63281 2.65942 2.04683 2.61658 2.04780 2.63685 3.11226 2.62723 2.05124 2.79185 2.39529 3.16169 3.15499 2.05614 2.05958 2.05881 2.80242 2.05864 2.05975 2.05452 2.80066 2.00256 2.90930 2.90551 2.91105 2.07336 2.06713 2.07666 2.06666 2.07776 2.06776 2.07789 2.06193 2.07041 2.90910 2.90933 2.90257 2.06528 2.06718 2.07720 2.07291 2.07643 2.07195 2.07773 2.06987 2.06648 2.08996 2.08969 2.10354 2.14771 2.06456 2.07091 2.07477 2.10943 2.09897 1.98193 2.14553 2.15571 2.07078 2.09655 2.11585 2.18761 2.02596 2.06949 1.89202 1.94541 1.91453 1.78106 1.79436 2.11362 1.92416 1.91684 1.89044 1.92106 1.90060 1.91035 1.91748 1.92104 1.91127 1.92178 1.89746 1.89449 1.97213 1.99132 1.74890 1.95999 1.87413 1.90038 1.91849 2.00211 1.94087 1.87574 1.84661 1.87234 1.93498 1.96189 1.93749 1.87906 1.86711 1.87938 1.94863 1.93206 1.96073 1.87111 1.87952 1.86743 1.93193 1.96499 1.93690 1.87276 1.87860 1.87498 2.00667 1.89640 1.95494 1.85720 1.87742 1.86368 1.96185 1.94885 1.92701 1.88113 1.87363 1.86714 1.93999 1.94297 1.94274 1.87315 1.89212 1.86976 1.93299 1.94533 1.95134 1.88041 1.86930 1.88106 -3.14033 -0.00255 0.00080 3.13859 3.13528 -0.00280 -0.00586 3.13924 0.00449 3.14156 -3.13328 0.00378 0.00520 -3.13525 -3.13988 0.00286 -0.00521 3.11872 3.14094 -0.01832 -3.06388 -1.11709 1.27243 0.07274 2.01953 -1.87414 0.00050 -3.12303 3.14094 0.01741 -1.95885 2.05733 0.03012 1.16634 -1.10066 -3.12788 -0.63593 1.47978 -2.67494 1.38026 -2.78722 -0.65876 -2.92768 -0.81198 1.31648 -1.00252 1.07598 3.13059 -3.01260 -0.93410 1.12051 1.30226 -2.90243 -0.84782 0.91584 -3.08454 -0.99602 3.00859 -0.99178 1.09674 -1.17375 1.10906 -3.08561 1.20740 -1.06562 -3.13878 -2.98067 1.02949 -1.04367 -0.89024 3.11992 1.04676 -0.98498 1.11914 -3.05774 3.10836 -1.07071 1.03560 1.11218 -3.06689 -0.96058 1.10254 -3.09754 -1.01107 -3.04169 -0.95857 1.12789 -1.06276 1.02035 3.10681 3.06042 -1.12673 0.97565 0.97795 3.07399 -1.10682 -1.02057 1.07547 -3.10534 -1.00028 1.11637 -3.09190 -3.10049 -0.98383 1.09108 1.19060 -2.97593 -0.90101 1.03989 3.12714 -1.07126 -3.07332 -0.98607 1.09872 -1.07186 1.01538 3.10017 -2.99001 -0.89672 1.20993 1.07179 -3.11810 -1.01145 -0.91597 1.17733 -2.99921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000562 0.000082 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.357441e-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 R47 R48 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 20 23 23 23 24 24 24 25 25 25 26 26 26 36 36 36 37 37 37 38 38 38 39 39 39 2 3 4 5 6 7 8 9 11 9 10 20 21 23 36 13 14 15 20 17 18 19 20 22 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 41 42 43 44 45 46 47 48 1.0849 1.3869 1.3932 1.4073 1.0831 1.3846 1.0836 1.3954 1.6469 1.3903 1.0855 1.4774 1.2675 1.6731 1.6695 1.0881 1.0899 1.0895 1.483 1.0894 1.09 1.0872 1.482 1.0597 1.5395 1.5375 1.5405 1.0972 1.0939 1.0989 1.0936 1.0995 1.0942 1.0996 1.0911 1.0956 1.5394 1.5396 1.536 1.0929 1.0939 1.0992 1.0969 1.0988 1.0964 1.0995 1.0953 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 24 24 25 23 23 23 27 27 28 23 23 23 30 30 31 23 23 23 33 33 34 11 11 11 37 37 38 36 36 36 40 40 41 36 36 36 43 43 44 36 36 36 46 46 47 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 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 36 23 36 36 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 119.7457 119.7301 120.5241 123.0546 118.2908 118.6543 118.8758 120.8616 120.2623 113.5566 122.9299 123.5129 118.6471 120.1231 121.2298 125.3404 116.0782 118.574 108.4052 111.464 109.6946 102.0471 102.8082 121.1021 110.2458 109.8267 108.3147 110.0685 108.8963 109.4552 109.8632 110.0671 109.5081 110.1096 108.7162 108.5459 112.995 114.0945 100.2034 112.2994 107.3801 108.8834 109.9217 114.7123 111.2033 107.4721 105.8035 107.2769 110.8665 112.408 111.01 107.6619 106.9777 107.6808 111.648 110.6988 112.3415 107.2068 107.6888 106.9958 110.6914 112.5857 110.9763 107.3016 107.6356 107.4284 114.9738 108.655 112.0097 106.4101 107.5687 106.7815 112.4056 111.661 110.4093 107.7806 107.3512 106.9795 111.1534 111.3241 111.3108 107.3241 108.4095 107.1294 110.7525 111.4588 111.8033 107.7399 107.1033 107.7766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 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 5 21 21 21 36 36 36 5 5 5 21 21 21 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 11 11 11 25 25 25 26 26 26 11 11 11 24 24 24 26 26 26 11 11 11 24 24 24 25 25 25 11 11 11 38 38 38 39 39 39 11 11 11 37 37 37 39 39 39 11 11 11 37 37 37 38 38 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 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 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 36 21 23 36 5 20 5 20 12 16 22 12 16 22 24 25 26 24 25 26 24 25 26 37 38 39 37 38 39 37 38 39 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 -179.9278 -0.146 0.0459 179.8277 179.6381 -0.1608 -0.3356 179.8655 0.2575 179.9989 -179.5236 0.2178 0.298 -179.6362 -179.9018 0.164 -0.2986 178.6895 179.9617 -1.0501 -175.5477 -64.005 72.9053 4.168 115.7107 -107.379 0.0285 -178.9366 179.962 0.9968 -112.2381 117.8714 1.7215 66.8221 -63.0685 -179.2184 -36.4325 84.7883 -153.26 79.0868 -159.6924 -37.7407 -167.7415 -46.5207 75.431 -57.4425 61.6467 179.367 -172.6113 -53.5221 64.1982 74.6127 -166.2981 -48.5778 52.4759 -176.7279 -57.0644 172.382 -56.8217 62.8418 -67.2488 63.5475 -176.7891 69.185 -61.0507 -179.8342 -170.7738 58.9905 -59.793 -51.0012 178.7631 59.9796 -56.4334 64.1234 -175.1942 178.0978 -61.3453 59.3371 63.7248 -175.7183 -55.0359 63.1716 -177.475 -57.9295 -174.2749 -54.9215 64.624 -60.8904 58.4631 178.0086 175.3499 -64.5558 55.9014 56.0333 176.1275 -63.4153 -58.4741 61.6201 -177.9227 -57.316 63.9592 -177.1566 -177.6482 -56.373 62.5112 68.2126 -170.5122 -51.628 59.5787 179.1697 -61.3802 -176.0908 -56.4998 62.9504 -61.4154 58.1756 177.6258 -171.3153 -51.378 69.3237 61.4086 -178.6542 -57.9525 -52.4822 67.455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 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 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 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 1 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 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 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. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential 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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|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|37 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|38 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|39 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|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|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27254 0.49435 0.03001 -0.04871 0.01405 0.00444 0.00580 1.10442 0.88464 0.23213 0.23636 0.16945 0.75492 0.52176 0.52900 0.43119 0.46330 0.25429 0.16083 0.35450 0.13363 0.06793 0.09330 0.01978 0.00458 0.00470 0.01106 0.02254 0.01625 1.10444 0.88459 0.23579 0.23064 0.17015 0.75513 0.52619 0.52060 0.42861 0.46573 0.19197 0.25124 0.37273 -0.34675 -0.06426 0.17819 0.04233 0.00388 0.00900 0.00589 0.01863 0.02204 1.10439 0.88469 0.23357 0.23215 0.17466 0.75206 0.52450 0.52309 0.44298 0.45438 0.19388 0.23150 0.36004 0.24651 0.00260 0.08034 0.00791 0.00474 0.00905 0.00644 0.01690 0.02162 1.10461 0.88448 0.23631 0.23413 0.15071 0.76177 0.53735 0.53525 0.38443 0.48726 0.23503 0.20355 0.31739 -0.20213 -0.19402 -0.08361 -0.05823 0.00482 0.00872 0.01020 0.02066 0.01383 0.27500 0.48005 0.05182 -0.07016 0.00546 0.01328 0.00619 1.10436 0.88464 0.23924 0.22704 0.17704 0.75099 0.53163 0.51186 0.44639 0.44297 0.18641 0.22068 0.37381 -0.09096 -0.00230 0.02528 0.05369 0.00392 0.01170 0.00609 0.01550 0.02040 0.27230 0.49341 0.02530 -0.04972 0.00820 0.01045 0.00606 1.10448 0.88456 0.18043 0.24990 0.19885 0.75153 0.44533 0.54537 0.49284 0.43215 0.06870 0.20016 0.38993 -0.15234 0.43347 -0.19242 -0.04721 0.00694 0.00887 0.01222 0.03398 0.02488 0.27218 0.49038 0.04212 -0.04293 0.00574 0.01282 0.00665 1.13209 0.85473 0.14650 0.15662 0.17604 0.58697 0.33788 0.36062 0.38628 0.23407 0.12355 0.11268 0.10610 0.10356 0.39244 0.27789 0.27632 0.03414 0.00946 0.02372 0.01428 0.02549 1.10438 0.88477 0.22165 0.21236 0.20356 0.74085 0.52536 0.50900 0.49193 0.52012 0.30744 0.27664 0.24462 0.06402 0.03238 -0.02827 -0.03383 0.01366 0.00837 0.01313 0.01456 0.00729 0.27023 0.46841 0.01713 0.04016 0.00505 0.00558 0.01189 0.27123 0.47513 0.01278 -0.00945 0.01350 0.00431 0.00381 0.27176 0.47004 0.02063 0.00072 0.00546 0.01234 0.00391 1.10437 0.88478 0.22775 0.22794 0.18231 0.74039 0.53654 0.53752 0.45344 0.51985 0.33160 0.32630 0.16606 0.04548 0.02606 -0.02158 -0.05003 0.01725 0.00916 0.01263 0.01281 0.00510 0.27195 0.47109 0.02497 0.00482 0.00562 0.01250 0.00359 0.27123 0.47458 0.01700 -0.00694 0.01349 0.00487 0.00323 0.27050 0.46423 0.02008 0.04174 0.00637 0.00862 0.00769 1.09540 0.89596 0.25959 0.27930 0.24799 0.85830 0.60913 0.63729 0.58929 0.67204 0.38270 0.43024 0.36738 -0.51260 0.01921 0.01277 -0.03205 0.00917 0.00862 0.00632 0.00816 0.00573 0.26418 0.56483 0.30550 -0.06953 0.00624 0.00347 0.00224 0.24367 0.38057 0.05940 -0.04878 0.00796 0.03700 0.00664 1.10448 0.88512 0.19550 0.19794 0.22177 0.72329 0.48126 0.48339 0.53302 0.53739 0.25239 0.27419 0.35746 -0.28103 -0.14657 -0.07611 0.15070 0.01188 0.01021 0.01553 0.01292 0.01784 1.10434 0.88483 0.21415 0.21397 0.21129 0.73816 0.50437 0.50572 0.50089 0.48015 0.34426 0.28921 0.31907 0.17584 0.00905 -0.01563 0.03856 0.01802 0.00185 0.00795 0.00448 0.01611 1.10433 0.88484 0.21385 0.21353 0.21319 0.73651 0.50562 0.50515 0.50259 0.48138 0.29251 0.31233 0.34910 0.02166 -0.00451 0.01977 0.02366 0.01255 0.00321 0.01153 0.01217 0.00848 1.10434 0.88485 0.21147 0.21561 0.21314 0.73793 0.50288 0.50778 0.50260 0.47927 0.27717 0.32652 0.33914 0.11602 -0.01221 0.02512 0.00635 0.01257 0.00478 0.00985 0.00809 0.01247 0.27387 0.48868 0.11538 -0.01357 0.00899 0.00805 0.00506 0.27329 0.47550 0.05700 -0.00370 0.01101 0.00646 0.00499 0.27248 0.47930 0.07537 -0.01045 0.00491 0.00537 0.01133 0.27378 0.47813 0.08042 -0.02167 0.00486 0.01007 0.00766 0.27230 0.48065 0.08348 -0.01223 0.00464 0.00525 0.01179 0.27397 0.48256 0.08859 0.00709 0.01106 0.00607 0.00527 0.27260 0.48243 0.08723 -0.00111 0.00447 0.00540 0.01178 0.27426 0.47646 0.08392 0.01875 0.00488 0.01026 0.00796 0.27315 0.48238 0.07723 -0.01461 0.00887 0.00786 0.00523 1.10448 0.88509 0.19571 0.20629 0.21374 0.72424 0.48183 0.49867 0.51675 0.52867 0.25445 0.29015 0.32889 -0.32437 -0.10812 0.02326 0.03741 0.01440 0.01033 0.01379 0.01291 0.01739 1.10432 0.88485 0.21329 0.21400 0.21413 0.73544 0.50643 0.50445 0.50433 0.48689 0.27528 0.34136 0.35209 0.06234 0.00885 0.02946 0.00352 0.00676 0.00772 0.01387 0.00631 0.01288 1.10435 0.88483 0.21279 0.21428 0.21206 0.73793 0.50165 0.50454 0.50360 0.48947 0.33214 0.33900 0.30181 0.16087 0.01183 -0.00946 0.00966 0.01423 0.00357 0.01259 0.00695 0.01110 1.10433 0.88487 0.21407 0.21179 0.21462 0.73687 0.50625 0.50319 0.50431 0.48010 0.31260 0.29187 0.34811 0.16630 -0.00662 0.03836 0.00317 0.00787 0.00308 0.01727 0.01193 0.00782 0.27386 0.47535 0.07893 0.00065 0.00552 0.00658 0.01058 0.27362 0.47694 0.07098 -0.00183 0.00767 0.00957 0.00532 0.27230 0.48069 0.08060 -0.00890 0.00449 0.00792 0.00926 0.27351 0.48082 0.08324 -0.01686 0.01154 0.00553 0.00475 0.27223 0.47769 0.07124 -0.00602 0.00489 0.00741 0.00929 0.27355 0.47659 0.09239 -0.04744 0.00784 0.00961 0.00488 0.27258 0.48159 0.08213 -0.00044 0.00469 0.00670 0.01027 0.27315 0.47842 0.06840 0.00233 0.01137 0.00538 0.00510 0.27384 0.47955 0.07951 -0.00951 0.00540 0.00759 0.00961 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 45 46 47 48 H C C C C H C H C H B C H H H C H H H N H H C C C C H H H H H H H H H C C C C H H H H H H H H H 0.227525 -0.470578 -0.006779 -0.507996 0.407503 0.238364 -0.140391 0.234008 -0.072605 0.213037 -0.871430 -0.333978 0.181545 0.228690 0.215142 -0.295724 0.205448 0.222535 0.180762 0.150056 -0.076914 0.313536 0.037422 -0.566637 -0.423453 -0.485747 0.113551 0.175444 0.161689 0.166744 0.154127 0.125391 0.137199 0.123511 0.159894 0.074052 -0.488568 -0.559771 -0.562165 0.148516 0.157723 0.153653 0.157474 0.163266 0.182589 0.142486 0.155852 0.154002 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 65 66 67 68 69 70 71 72 73 74 O O O O O V V V V V -0.340545 -0.336732 -0.333837 -0.313544 -0.293865 0.031272 0.045101 0.045794 0.047807 0.048672 1.265315 1.249972 1.178008 1.243947 1.297665 0.166213 0.154008 1.184592 0.180836 0.242642 7.038255925616D+02 2.5788 -8.9195 2.1376 9.5277 -87.4987 -140.6504 -125.4216 -45.4496 12.7937 1.4091 30.3582 -22.7935 -7.5647 -45.4496 12.7937 1.4091 -1279.2076 -799.1911 99.4593 -624.4889 -476.0755 100.4786 -532.7139 -256.5307 36.3550 13.4375 -13004.7947 -6259.0868 -1850.4301 -4500.2258 798.5253 -3636.9663 333.7376 449.4078 344.2989 -4073.4896 -2860.2219 -1359.1127 197.3021 175.4479 -1168.7558 0 -707.3263414 3.743E-9 1.35E-6 22.5705572,-16.9463988,-5.6241584,-33.7906535,9.5118141,1.0476518 C01 [X(C16H30B1N1)] 1.0145708 -3.5092137 0.8410127 -0.000000141 -0.000001736 0.000002487 -0.000000473 -0.000001777 0.000001870 -0.000000026 -0.000000629 0.000000912 0.000000726 -0.000001370 0.000002311 0.000000905 0.000001680 0.000000823 -0.000000718 -0.000000603 0.000000567 0.000002052 -0.000001637 0.000002554 0.000001412 -0.000001828 0.000003018 0.000001588 -0.000000565 0.000001032 0.000003030 0.000000197 0.000002580 0.000000063 0.000000147 -0.000001504 0.000001204 0.000000352 -0.000000288 0.000000075 0.000000341 0.000000192 0.000002336 0.000001199 0.000000054 0.000001633 0.000000046 0.000001167 0.000002480 0.000001717 0.000000547 0.000001180 -0.000000257 0.000000261 0.000002150 0.000001714 0.000000047 0.000002549 0.000000990 0.000000762 0.000000894 0.000000846 -0.000001704 0.000000234 0.000000051 -0.000001371 0.000000792 -0.000001198 0.000002598 -0.000001790 -0.000000224 0.000000038 -0.000001183 -0.000000964 -0.000000176 -0.000001739 -0.000001598 -0.000001125 -0.000001842 -0.000000109 -0.000001639 -0.000000092 -0.000001006 0.000000064 -0.000001469 -0.000001572 0.000000497 -0.000001831 -0.000001452 -0.000000771 -0.000002037 -0.000000583 -0.000000707 -0.000002764 -0.000001295 -0.000001004 -0.000002245 -0.000001805 0.000000199 -0.000002173 -0.000000334 -0.000002032 -0.000001912 0.000000660 -0.000001581 -0.000001087 -0.000000191 -0.000001732 0.000000046 -0.000000118 -0.000001588 -0.000000360 -0.000000228 -0.000000244 0.000000151 0.000001704 -0.000000039 -0.000000618 0.000000889 -0.000001395 -0.000001152 -0.000000314 -0.000001013 -0.000000031 -0.000000255 0.000001193 -0.000000439 0.000000680 -0.000000176 0.000001786 0.000003370 -0.000000291 0.000001056 0.000001388 -0.000000074 0.000000058 0.000001983 0.000000346 -0.000000503 0.000001677 -0.000001595 -0.000000211 0.000001172 -0.000001862 -0.000001566 0.000000849 -0.000002210 216.9888999999999 AuxInfo=1/0/N:24,25,26,37,38,39,12,16,2,4,3,7,5,9,23,36,11,20/E:(1,2,3,4,5,6)(7,8)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.4/rA:48nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s11;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;/rC:.3686,.5691,-.3934;1.4337,.4297,-.2413;2.2958,1.5069,-.3824;1.9246,-.8305,.0936;3.6879,1.4046,-.2029;1.8755,2.4696,-.6463;3.2879,-.9901,.2762;1.2558,-1.6754,.2073;4.1149,.117,.124;3.6929,-1.9642,.5317;4.7088,2.6859,-.3712;6.1808,-.9049,-.7599;5.892,-.5028,-1.7288;7.2648,-.8808,-.6495;5.8177,-1.9274,-.661;5.9729,-.4852,1.6576;5.6407,-1.5079,1.8322;7.0587,-.4301,1.7353;5.512,.1851,2.3789;5.5715,-.0601,.2957;5.8988,2.2692,-.2412;5.9017,.934,.1354;4.7111,3.2648,-1.9409;4.5783,2.0942,-2.932;3.5895,4.2675,-2.2579;6.0478,3.9515,-2.2795;5.3767,1.3578,-2.7763;3.6219,1.5722,-2.835;4.6634,2.445,-3.9699;3.6802,5.1773,-1.6578;3.6255,4.5698,-3.3144;2.5945,3.8489,-2.0788;6.072,4.2551,-3.3361;6.2226,4.8467,-1.6806;6.8913,3.2732,-2.1098;4.5343,3.7189,.9287;3.1081,4.2565,1.1448;4.9129,2.9611,2.2143;5.4762,4.9284,.8333;2.7232,4.7812,.2668;2.4064,3.4533,1.3882;3.0887,4.9651,1.9849;5.9483,2.6014,2.1714;4.8274,3.6072,3.0989;4.2538,2.1003,2.3781;5.4577,5.5111,1.7655;6.5111,4.6173,.6547;5.1869,5.6057,.0249; Gaussian 16 GINC-IRENE3556 ZOUBRITL Me_tBu-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 0 0 0 0 216.9888999999999 AuxInfo=1/0/N:24,25,26,37,38,39,12,16,2,4,3,7,5,9,23,36,11,20/E:(1,2,3,4,5,6)(7,8)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.4,18.4/rA:48nHC3C3C3C3HC3HC3HB4CHHHCHHHN4HHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;s20;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s11;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;/rC:.3686,.5691,-.3934;1.4337,.4297,-.2413;2.2958,1.5069,-.3824;1.9246,-.8305,.0936;3.6879,1.4046,-.2029;1.8755,2.4696,-.6463;3.2879,-.9901,.2762;1.2558,-1.6754,.2073;4.1149,.117,.124;3.6929,-1.9642,.5317;4.7088,2.6859,-.3712;6.1808,-.9049,-.7599;5.892,-.5028,-1.7288;7.2648,-.8808,-.6495;5.8177,-1.9274,-.661;5.9729,-.4852,1.6576;5.6407,-1.5079,1.8322;7.0587,-.4301,1.7353;5.512,.1851,2.3789;5.5715,-.0601,.2957;5.8988,2.2692,-.2412;5.9017,.934,.1354;4.7111,3.2648,-1.9409;4.5783,2.0942,-2.932;3.5895,4.2675,-2.2579;6.0478,3.9515,-2.2795;5.3767,1.3578,-2.7763;3.6219,1.5722,-2.835;4.6634,2.445,-3.9699;3.6802,5.1773,-1.6578;3.6255,4.5698,-3.3144;2.5945,3.8489,-2.0788;6.072,4.2551,-3.3361;6.2226,4.8467,-1.6806;6.8913,3.2732,-2.1098;4.5343,3.7189,.9287;3.1081,4.2565,1.1448;4.9129,2.9611,2.2143;5.4762,4.9284,.8333;2.7232,4.7812,.2668;2.4064,3.4533,1.3882;3.0887,4.9651,1.9849;5.9483,2.6014,2.1714;4.8274,3.6072,3.0989;4.2538,2.1003,2.3781;5.4577,5.5111,1.7655;6.5111,4.6173,.6547;5.1869,5.6057,.0249; Me_tBu-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 R47 R48 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 20 23 23 23 24 24 24 25 25 25 26 26 26 36 36 36 37 37 37 38 38 38 39 39 39 2 3 4 5 6 7 8 9 11 9 10 20 21 23 36 13 14 15 20 17 18 19 20 22 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 41 42 43 44 45 46 47 48 1.0849 1.3869 1.3932 1.4073 1.0831 1.3846 1.0836 1.3954 1.6469 1.3903 1.0855 1.4774 1.2675 1.6731 1.6695 1.0881 1.0899 1.0895 1.483 1.0894 1.09 1.0872 1.482 1.0597 1.5395 1.5375 1.5405 1.0972 1.0939 1.0989 1.0936 1.0995 1.0942 1.0996 1.0911 1.0956 1.5394 1.5396 1.536 1.0929 1.0939 1.0992 1.0969 1.0988 1.0964 1.0995 1.0953 1.0935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 24 24 25 23 23 23 27 27 28 23 23 23 30 30 31 23 23 23 33 33 34 11 11 11 37 37 38 36 36 36 40 40 41 36 36 36 43 43 44 36 36 36 46 46 47 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 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 36 23 36 36 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 119.7457 119.7301 120.5241 123.0546 118.2908 118.6543 118.8758 120.8616 120.2623 113.5566 122.9299 123.5129 118.6471 120.1231 121.2298 125.3404 116.0782 118.574 108.4052 111.464 109.6946 102.0471 102.8082 121.1021 110.2458 109.8267 108.3147 110.0685 108.8963 109.4552 109.8632 110.0671 109.5081 110.1096 108.7162 108.5459 112.995 114.0945 100.2034 112.2994 107.3801 108.8834 109.9217 114.7123 111.2033 107.4721 105.8035 107.2769 110.8665 112.408 111.01 107.6619 106.9777 107.6808 111.648 110.6988 112.3415 107.2068 107.6888 106.9958 110.6914 112.5857 110.9763 107.3016 107.6356 107.4284 114.9738 108.655 112.0097 106.4101 107.5687 106.7815 112.4056 111.661 110.4093 107.7806 107.3512 106.9795 111.1534 111.3241 111.3108 107.3241 108.4095 107.1294 110.7525 111.4588 111.8033 107.7399 107.1033 107.7766 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 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 5 21 21 21 36 36 36 5 5 5 21 21 21 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 11 11 11 25 25 25 26 26 26 11 11 11 24 24 24 26 26 26 11 11 11 24 24 24 25 25 25 11 11 11 38 38 38 39 39 39 11 11 11 37 37 37 39 39 39 11 11 11 37 37 37 38 38 38 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 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 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 36 21 23 36 5 20 5 20 12 16 22 12 16 22 24 25 26 24 25 26 24 25 26 37 38 39 37 38 39 37 38 39 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 -179.9278 -0.146 0.0459 179.8277 179.6381 -0.1608 -0.3356 179.8655 0.2575 179.9989 -179.5236 0.2178 0.298 -179.6362 -179.9018 0.164 -0.2986 178.6895 179.9617 -1.0501 -175.5477 -64.005 72.9053 4.168 115.7107 -107.379 0.0285 -178.9366 179.962 0.9968 -112.2381 117.8714 1.7215 66.8221 -63.0685 -179.2184 -36.4325 84.7883 -153.26 79.0868 -159.6924 -37.7407 -167.7415 -46.5207 75.431 -57.4425 61.6467 179.367 -172.6113 -53.5221 64.1982 74.6127 -166.2981 -48.5778 52.4759 -176.7279 -57.0644 172.382 -56.8217 62.8418 -67.2488 63.5475 -176.7891 69.185 -61.0507 -179.8342 -170.7738 58.9905 -59.793 -51.0012 178.7631 59.9796 -56.4334 64.1234 -175.1942 178.0978 -61.3453 59.3371 63.7248 -175.7183 -55.0359 63.1716 -177.475 -57.9295 -174.2749 -54.9215 64.624 -60.8904 58.4631 178.0086 175.3499 -64.5558 55.9014 56.0333 176.1275 -63.4153 -58.4741 61.6201 -177.9227 -57.316 63.9592 -177.1566 -177.6482 -56.373 62.5112 68.2126 -170.5122 -51.628 59.5787 179.1697 -61.3802 -176.0908 -56.4998 62.9504 -61.4154 58.1756 177.6258 -171.3153 -51.378 69.3237 61.4086 -178.6542 -57.9525 -52.4822 67.455 -171.8432 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00167 0.00202 0.00321 0.00329 0.00381 0.00430 0.00482 0.00549 0.00565 0.00771 0.01370 0.01497 0.01689 0.01736 0.01828 0.02189 0.02455 0.02625 0.02721 0.03018 0.03159 0.03412 0.03699 0.03769 0.04136 0.04469 0.04481 0.04512 0.04558 0.04567 0.04590 0.04642 0.04652 0.04684 0.04703 0.04713 0.04739 0.04757 0.04784 0.04788 0.04837 0.04856 0.05323 0.05449 0.05591 0.06050 0.06447 0.06661 0.08095 0.11078 0.11486 0.11558 0.11572 0.11624 0.11744 0.11904 0.12064 0.12203 0.12251 0.12524 0.12849 0.13136 0.13495 0.13563 0.13680 0.13803 0.14075 0.14154 0.14250 0.14322 0.14671 0.14948 0.15198 0.15300 0.15474 0.15796 0.16094 0.16226 0.16783 0.17078 0.17283 0.17524 0.17995 0.18027 0.18611 0.19365 0.19489 0.20399 0.20865 0.23029 0.24952 0.25677 0.27141 0.27322 0.27508 0.27624 0.28303 0.29901 0.30506 0.31635 0.32231 0.32306 0.32319 0.32364 0.32438 0.32630 0.32706 0.32955 0.32987 0.33180 0.33301 0.33480 0.33516 0.33722 0.33797 0.34165 0.34202 0.34372 0.34776 0.34824 0.34866 0.34928 0.35015 0.35279 0.35398 0.35807 0.35920 0.36000 0.36091 0.36317 0.36923 0.39510 0.41994 0.42328 0.46456 0.48314 0.51462 0.86416 Angle between quadratic step and forces= 73.97 degrees. 1 2 0.00007709 0.00000000 0.00000000 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 R47 R48 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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 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3.00860 -0.99177 1.09675 -1.17375 1.10906 -3.08560 1.20741 -1.06562 -3.13877 -2.98066 1.02949 -1.04366 -0.89023 3.11993 1.04677 -0.98498 1.11914 -3.05774 3.10836 -1.07070 1.03560 1.11218 -3.06689 -0.96058 1.10254 -3.09754 -1.01108 -3.04168 -0.95857 1.12789 -1.06276 1.02035 3.10681 3.06042 -1.12672 0.97565 0.97796 3.07400 -1.10681 -1.02057 1.07547 -3.10534 -1.00029 1.11636 -3.09191 -3.10049 -0.98384 1.09108 1.19060 -2.97593 -0.90102 1.03989 3.12714 -1.07126 -3.07332 -0.98607 1.09872 -1.07187 1.01538 3.10017 -2.99002 -0.89672 1.20993 1.07178 -3.11810 -1.01146 -0.91597 1.17732 -2.99921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000542 0.000077 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.436723e-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 R47 R48 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 12 16 16 16 16 20 23 23 23 24 24 24 25 25 25 26 26 26 36 36 36 37 37 37 38 38 38 39 39 39 2 3 4 5 6 7 8 9 11 9 10 20 21 23 36 13 14 15 20 17 18 19 20 22 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 41 42 43 44 45 46 47 48 1.0849 1.3869 1.3932 1.4073 1.0831 1.3846 1.0836 1.3954 1.6469 1.3903 1.0855 1.4774 1.2675 1.6731 1.6695 1.0881 1.0899 1.0895 1.483 1.0894 1.09 1.0872 1.482 1.0597 1.5395 1.5375 1.5405 1.0972 1.0939 1.0989 1.0936 1.0995 1.0942 1.0996 1.0911 1.0956 1.5394 1.5396 1.536 1.0929 1.0939 1.0992 1.0969 1.0988 1.0964 1.0995 1.0953 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 21 21 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 11 11 24 24 25 23 23 23 27 27 28 23 23 23 30 30 31 23 23 23 33 33 34 11 11 11 37 37 38 36 36 36 40 40 41 36 36 36 43 43 44 36 36 36 46 46 47 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 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 23 36 23 36 36 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 119.7457 119.7301 120.5241 123.0546 118.2908 118.6543 118.8758 120.8616 120.2623 113.5566 122.9299 123.5129 118.6471 120.1231 121.2298 125.3404 116.0782 118.574 108.4052 111.464 109.6946 102.0471 102.8082 121.1021 110.2458 109.8267 108.3147 110.0685 108.8963 109.4552 109.8632 110.0671 109.5081 110.1096 108.7162 108.5459 112.995 114.0945 100.2034 112.2994 107.3801 108.8834 109.9217 114.7123 111.2033 107.4721 105.8035 107.2769 110.8665 112.408 111.01 107.6619 106.9777 107.6808 111.648 110.6988 112.3415 107.2068 107.6888 106.9958 110.6914 112.5857 110.9763 107.3016 107.6356 107.4284 114.9738 108.655 112.0097 106.4101 107.5687 106.7815 112.4056 111.661 110.4093 107.7806 107.3512 106.9795 111.1534 111.3241 111.3108 107.3241 108.4095 107.1294 110.7525 111.4588 111.8033 107.7399 107.1033 107.7766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 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 5 21 21 21 36 36 36 5 5 5 21 21 21 23 23 23 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 11 11 11 25 25 25 26 26 26 11 11 11 24 24 24 26 26 26 11 11 11 24 24 24 25 25 25 11 11 11 38 38 38 39 39 39 11 11 11 37 37 37 39 39 39 11 11 11 37 37 37 38 38 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 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 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 23 36 21 23 36 5 20 5 20 12 16 22 12 16 22 24 25 26 24 25 26 24 25 26 37 38 39 37 38 39 37 38 39 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 -179.9278 -0.146 0.0459 179.8277 179.6381 -0.1608 -0.3356 179.8655 0.2575 179.9989 -179.5236 0.2178 0.298 -179.6362 -179.9018 0.164 -0.2986 178.6895 179.9617 -1.0501 -175.5477 -64.005 72.9053 4.168 115.7107 -107.379 0.0285 -178.9366 179.962 0.9968 -112.2381 117.8714 1.7215 66.8221 -63.0685 -179.2184 -36.4325 84.7883 -153.26 79.0868 -159.6924 -37.7407 -167.7415 -46.5207 75.431 -57.4425 61.6467 179.367 -172.6113 -53.5221 64.1982 74.6127 -166.2981 -48.5778 52.4759 -176.7279 -57.0644 172.382 -56.8217 62.8418 -67.2488 63.5475 -176.7891 69.185 -61.0507 -179.8342 -170.7738 58.9905 -59.793 -51.0012 178.7631 59.9796 -56.4334 64.1234 -175.1942 178.0978 -61.3453 59.3371 63.7248 -175.7183 -55.0359 63.1716 -177.475 -57.9295 -174.2749 -54.9215 64.624 -60.8904 58.4631 178.0086 175.3499 -64.5558 55.9014 56.0333 176.1275 -63.4153 -58.4741 61.6201 -177.9227 -57.316 63.9592 -177.1566 -177.6482 -56.373 62.5112 68.2126 -170.5122 -51.628 59.5787 179.1697 -61.3802 -176.0908 -56.4998 62.9504 -61.4154 58.1756 177.6258 -171.3153 -51.378 69.3237 61.4086 -178.6542 -57.9525 -52.4822 67.455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.084877 0.000000 2.143284 1.386947 0.000000 2.148756 1.393222 2.414032 0.000000 3.428091 2.456289 1.407304 2.862236 0.000000 2.438590 2.126214 1.083137 3.382382 2.148387 0.000000 3.376607 2.391957 2.766377 1.384634 2.474693 3.849091 0.000000 2.487134 2.159694 3.399503 1.083649 3.945883 4.277188 2.145657 0.000000 3.808747 2.723961 2.344595 2.386592 1.395357 3.338095 1.390271 3.375556 0.000000 4.280685 3.381138 3.851750 2.145697 3.447989 4.934534 1.085468 2.475504 2.162392 0.000000 4.828944 3.979201 2.685663 4.509154 1.646931 2.854841 3.993888 5.592801 2.682729 4.844684 0.000000 6.007378 4.958331 4.588305 4.341531 3.443667 5.471382 3.074039 5.077902 2.468531 2.996669 3.900233 0.000000 5.782714 4.791482 4.334055 4.378155 3.290059 5.112622 3.322452 5.159268 2.641014 3.475853 3.662040 1.088062 0.000000 7.051594 5.990452 5.519327 5.391841 4.268089 6.345817 4.084690 6.121602 3.393481 3.915049 4.396741 1.089881 1.786742 0.000000 5.999665 4.995071 4.926969 4.114395 3.980914 5.905426 2.855977 4.650631 2.774010 2.436931 4.753464 1.089474 1.781843 1.785970 0.000000 6.060214 5.004729 4.653034 4.353609 3.500562 5.552244 3.061508 5.076577 2.483315 2.941765 3.971055 2.462437 3.387367 2.673533 2.734958 0.000000 6.087887 5.074713 5.018122 4.158254 4.054339 6.011687 2.867990 4.679360 2.808292 2.386184 4.828128 2.715539 3.708624 3.031401 2.534471 1.089383 0.000000 7.091358 6.023893 5.560732 5.405044 4.299455 6.398915 4.081941 6.128635 3.400293 3.889921 4.434924 2.687473 3.656057 2.435743 3.086225 1.089971 1.783729 0.000000 5.855564 4.853673 4.440239 4.373019 3.388273 5.253117 3.278645 5.127676 2.653555 3.367671 3.802907 3.389339 4.182194 3.657774 3.714455 1.087206 1.783688 1.784633 0.000000 5.285922 4.201177 3.693990 3.732827 2.437647 4.576845 2.465827 4.608983 1.477383 2.685256 2.954588 1.482974 2.096944 2.105690 2.112445 1.482046 2.112231 2.102663 2.098443 0.000000 5.787621 4.829208 3.685464 5.051131 2.374286 4.048616 4.208041 6.108927 2.819133 4.835825 1.267532 3.228557 3.145921 3.457548 4.218250 3.346185 4.316401 3.540868 3.370128 2.412675 0.000000 5.570272 4.512153 3.687655 4.351113 2.288447 4.379443 3.248719 5.329081 1.964775 3.665478 2.179161 2.064240 2.353626 2.401513 2.971295 2.082322 2.984938 2.399819 2.397105 1.059720 1.387267 0.000000 5.340322 4.654928 3.369433 5.354904 2.743750 3.216979 5.004539 6.400028 3.811543 5.873110 1.673092 4.576188 3.954002 5.037340 5.460852 5.348222 6.154585 5.716479 5.365355 4.098532 2.300243 3.340851 0.000000 5.147006 4.460806 3.472044 4.974879 2.952314 3.559517 4.633577 5.924880 3.669144 5.408454 2.631487 4.034904 3.149210 4.612724 4.781800 5.446249 6.066345 5.857291 5.720291 4.005653 3.002463 3.536389 1.539534 0.000000 5.246732 4.841789 3.579381 5.855785 3.525456 2.960912 5.844202 6.844096 4.814118 6.828378 2.704458 5.976038 5.323259 6.526838 6.774273 6.602977 7.368253 7.074502 6.470088 5.401636 3.659729 4.710258 1.537526 2.481036 0.000000 6.873994 6.152096 4.863446 6.745366 4.045828 4.719274 6.210382 7.798144 4.921044 6.960250 2.652657 5.090419 4.490948 5.243022 6.101948 5.932172 6.846683 6.028230 6.014514 4.790849 2.647181 3.867666 1.540462 2.456611 2.478680 0.000000 5.601841 4.778537 3.904425 4.994110 3.078373 4.246255 4.380998 5.923185 3.397510 4.981332 2.827391 3.135681 2.196511 3.619349 3.932050 4.838494 5.433217 5.136195 5.288621 3.389036 2.744081 2.988825 2.185696 1.097173 3.453828 2.724801 0.000000 4.189459 3.580635 2.788948 4.150944 2.638278 2.940324 4.044323 5.039997 3.334113 4.883256 2.914131 4.121951 3.268446 4.905569 4.668465 5.472069 5.945217 6.058809 5.716799 4.033243 3.521119 3.798459 2.202421 1.093878 2.756556 3.443088 1.768792 0.000000 5.895353 5.328666 4.399500 5.894177 4.027932 4.338043 5.632147 6.785196 4.741324 6.375541 3.607030 4.881494 3.901502 5.371563 5.603445 6.478365 7.088358 6.823016 6.792257 5.029497 3.932007 4.546434 2.188820 1.098920 2.721305 2.653965 1.765091 1.770416 0.000000 5.813796 5.439946 4.124904 6.499397 4.043507 3.407511 6.475395 7.504393 5.382370 7.469616 2.986735 6.637227 6.095924 7.110990 7.485859 6.950656 7.791983 7.373625 6.676276 5.901177 3.922557 5.114330 2.191031 3.454807 1.093627 2.737671 4.326342 3.792836 3.711798 0.000000 5.928325 5.602551 4.443666 6.608327 4.438887 3.819910 6.627099 7.551210 5.647029 7.582223 3.658568 6.559530 5.777707 7.074928 7.352439 7.468810 8.214999 7.892092 7.429543 6.185127 4.461560 5.504642 2.183560 2.680057 1.099503 2.705684 3.697658 3.035643 2.453822 1.765317 0.000000 4.307184 4.051513 2.907203 5.202310 3.269386 2.114495 5.426067 6.126685 4.592428 6.466304 2.956148 6.099163 5.471098 6.798835 6.764873 6.645136 7.298620 7.265401 6.465763 5.457209 4.097669 4.933235 2.200072 2.782538 1.094211 3.460694 3.798987 2.609718 3.134854 1.766499 1.763387 0.000000 7.400965 6.762057 5.525983 7.404478 4.860691 5.294604 6.950694 8.421580 5.738139 7.700668 3.620955 5.768459 5.025311 5.917640 6.741199 6.885994 7.753022 6.974548 7.038476 5.662330 3.681399 4.807314 2.186110 2.657834 2.706546 1.099574 3.031714 3.667684 2.379554 3.063917 2.466667 3.720031 0.000000 7.363678 6.671991 5.315946 7.338277 4.522882 5.061349 6.819808 8.412593 5.483496 7.594890 2.945359 5.825001 5.359894 5.912109 6.862286 6.295574 7.284128 6.341276 6.222142 5.329780 2.969920 4.325507 2.203335 3.441792 2.757202 1.091127 3.753429 4.338028 3.666049 2.563954 3.080719 3.783833 1.764440 0.000000 7.266622 6.431384 5.217511 6.809039 4.170126 5.286355 6.070716 7.849686 4.760238 6.681194 2.851460 4.447942 3.924566 4.419019 5.504330 5.400161 6.321538 5.341092 5.620258 4.317347 2.341978 3.390001 2.186724 2.723270 3.451474 1.095614 2.531254 3.756141 3.018239 3.760464 3.714505 4.335320 1.771834 1.762680 0.000000 5.387216 4.669261 3.409216 5.310788 2.711648 3.333257 4.914692 6.353584 3.714440 5.758790 1.669542 5.190598 5.169943 5.577015 6.004536 4.502763 5.418429 4.923121 3.942927 3.969587 2.309172 3.202334 2.910747 4.188872 3.368713 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field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 3.68D-14 1.00D-09 XBig12= 1.05D+02 3.06D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 3.68D-14 1.00D-09 XBig12= 7.85D+00 4.08D-01. 144 vectors produced by pass 2 Test12= 3.68D-14 1.00D-09 XBig12= 1.74D-01 4.65D-02. 144 vectors produced by pass 3 Test12= 3.68D-14 1.00D-09 XBig12= 1.65D-03 5.54D-03. 144 vectors produced by pass 4 Test12= 3.68D-14 1.00D-09 XBig12= 1.32D-05 4.51D-04. 144 vectors produced by pass 5 Test12= 3.68D-14 1.00D-09 XBig12= 8.30D-08 1.95D-05. 139 vectors produced by pass 6 Test12= 3.68D-14 1.00D-09 XBig12= 5.06D-10 1.21D-06. 31 vectors produced by pass 7 Test12= 3.68D-14 1.00D-09 XBig12= 2.72D-12 9.78D-08. 3 vectors produced by pass 8 Test12= 3.68D-14 1.00D-09 XBig12= 1.32D-14 7.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 1037 with 147 vectors. Isotropic polarizability for W= 0.000000 246.66 Bohr**3. 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4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 37 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 38 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 39 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 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 45 H 1S 2S 3S 4S 5PX 5PY 5PZ 46 H 1S 2S 3S 4S 5PX 5PY 5PZ 47 H 1S 2S 3S 4S 5PX 5PY 5PZ 48 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 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|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 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|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|37 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|38 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|39 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|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|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27254 0.49435 0.03001 -0.04871 0.01405 0.00444 0.00580 1.10442 0.88464 0.23213 0.23636 0.16945 0.75492 0.52176 0.52900 0.43119 0.46330 0.25429 0.16083 0.35450 0.13363 0.06793 0.09330 0.01978 0.00458 0.00470 0.01106 0.02254 0.01625 1.10444 0.88459 0.23579 0.23064 0.17015 0.75513 0.52619 0.52060 0.42861 0.46573 0.19197 0.25124 0.37273 -0.34675 -0.06426 0.17819 0.04233 0.00388 0.00900 0.00589 0.01863 0.02204 1.10439 0.88469 0.23357 0.23215 0.17466 0.75206 0.52450 0.52309 0.44298 0.45438 0.19388 0.23150 0.36004 0.24651 0.00260 0.08034 0.00791 0.00474 0.00905 0.00644 0.01690 0.02162 1.10461 0.88448 0.23631 0.23413 0.15071 0.76177 0.53735 0.53525 0.38443 0.48726 0.23503 0.20355 0.31739 -0.20213 -0.19402 -0.08361 -0.05823 0.00482 0.00872 0.01020 0.02066 0.01383 0.27500 0.48005 0.05182 -0.07016 0.00546 0.01328 0.00619 1.10436 0.88464 0.23924 0.22704 0.17704 0.75099 0.53163 0.51186 0.44639 0.44297 0.18641 0.22068 0.37381 -0.09096 -0.00230 0.02528 0.05369 0.00392 0.01170 0.00609 0.01550 0.02040 0.27230 0.49341 0.02530 -0.04972 0.00820 0.01045 0.00606 1.10448 0.88456 0.18043 0.24990 0.19885 0.75153 0.44533 0.54537 0.49284 0.43215 0.06870 0.20016 0.38993 -0.15234 0.43347 -0.19242 -0.04721 0.00694 0.00887 0.01222 0.03398 0.02488 0.27218 0.49038 0.04212 -0.04293 0.00574 0.01282 0.00665 1.13209 0.85473 0.14650 0.15662 0.17604 0.58697 0.33788 0.36062 0.38628 0.23407 0.12355 0.11268 0.10610 0.10356 0.39244 0.27789 0.27632 0.03414 0.00946 0.02372 0.01428 0.02549 1.10438 0.88477 0.22165 0.21236 0.20356 0.74085 0.52536 0.50900 0.49193 0.52012 0.30744 0.27664 0.24462 0.06402 0.03238 -0.02827 -0.03383 0.01366 0.00837 0.01313 0.01456 0.00729 0.27023 0.46841 0.01713 0.04016 0.00505 0.00558 0.01189 0.27123 0.47513 0.01278 -0.00945 0.01350 0.00431 0.00381 0.27176 0.47004 0.02063 0.00072 0.00546 0.01234 0.00391 1.10437 0.88478 0.22775 0.22794 0.18231 0.74039 0.53654 0.53752 0.45344 0.51985 0.33160 0.32630 0.16606 0.04548 0.02606 -0.02158 -0.05003 0.01725 0.00916 0.01263 0.01281 0.00510 0.27195 0.47109 0.02497 0.00482 0.00562 0.01250 0.00359 0.27123 0.47458 0.01700 -0.00694 0.01349 0.00487 0.00323 0.27050 0.46423 0.02008 0.04174 0.00637 0.00862 0.00769 1.09540 0.89596 0.25959 0.27930 0.24799 0.85830 0.60913 0.63729 0.58929 0.67204 0.38270 0.43024 0.36738 -0.51260 0.01921 0.01277 -0.03205 0.00917 0.00862 0.00632 0.00816 0.00573 0.26418 0.56483 0.30550 -0.06953 0.00624 0.00347 0.00224 0.24367 0.38057 0.05940 -0.04878 0.00796 0.03700 0.00664 1.10448 0.88512 0.19550 0.19794 0.22177 0.72329 0.48126 0.48339 0.53302 0.53739 0.25239 0.27419 0.35746 -0.28103 -0.14657 -0.07611 0.15070 0.01188 0.01021 0.01553 0.01292 0.01784 1.10434 0.88483 0.21415 0.21397 0.21129 0.73816 0.50437 0.50572 0.50089 0.48015 0.34426 0.28921 0.31907 0.17584 0.00905 -0.01563 0.03856 0.01802 0.00185 0.00795 0.00448 0.01611 1.10433 0.88484 0.21385 0.21353 0.21319 0.73651 0.50562 0.50515 0.50259 0.48138 0.29251 0.31233 0.34910 0.02166 -0.00451 0.01977 0.02366 0.01255 0.00321 0.01153 0.01217 0.00848 1.10434 0.88485 0.21147 0.21561 0.21314 0.73793 0.50288 0.50778 0.50260 0.47927 0.27717 0.32652 0.33914 0.11602 -0.01221 0.02512 0.00635 0.01257 0.00478 0.00985 0.00809 0.01247 0.27387 0.48868 0.11538 -0.01357 0.00899 0.00805 0.00506 0.27329 0.47550 0.05700 -0.00370 0.01101 0.00646 0.00499 0.27248 0.47930 0.07537 -0.01045 0.00491 0.00537 0.01133 0.27378 0.47813 0.08042 -0.02167 0.00486 0.01007 0.00766 0.27230 0.48065 0.08348 -0.01223 0.00464 0.00525 0.01179 0.27397 0.48256 0.08859 0.00709 0.01106 0.00607 0.00527 0.27260 0.48243 0.08723 -0.00111 0.00447 0.00540 0.01178 0.27426 0.47646 0.08392 0.01875 0.00488 0.01026 0.00796 0.27315 0.48238 0.07723 -0.01461 0.00887 0.00786 0.00523 1.10448 0.88509 0.19571 0.20629 0.21374 0.72424 0.48183 0.49867 0.51675 0.52867 0.25445 0.29015 0.32889 -0.32437 -0.10812 0.02326 0.03741 0.01440 0.01033 0.01379 0.01291 0.01739 1.10432 0.88485 0.21329 0.21400 0.21413 0.73544 0.50643 0.50445 0.50433 0.48689 0.27528 0.34136 0.35209 0.06234 0.00885 0.02946 0.00352 0.00676 0.00772 0.01387 0.00631 0.01288 1.10435 0.88483 0.21279 0.21428 0.21206 0.73793 0.50165 0.50454 0.50360 0.48947 0.33214 0.33900 0.30181 0.16087 0.01183 -0.00946 0.00966 0.01423 0.00357 0.01259 0.00695 0.01110 1.10433 0.88487 0.21407 0.21179 0.21462 0.73687 0.50625 0.50319 0.50431 0.48010 0.31260 0.29187 0.34811 0.16630 -0.00662 0.03836 0.00317 0.00787 0.00308 0.01727 0.01193 0.00782 0.27386 0.47535 0.07893 0.00065 0.00552 0.00658 0.01058 0.27362 0.47694 0.07098 -0.00183 0.00767 0.00957 0.00532 0.27230 0.48069 0.08060 -0.00890 0.00449 0.00792 0.00926 0.27351 0.48082 0.08324 -0.01686 0.01154 0.00553 0.00475 0.27223 0.47769 0.07124 -0.00602 0.00489 0.00741 0.00929 0.27355 0.47659 0.09239 -0.04744 0.00784 0.00961 0.00488 0.27258 0.48159 0.08213 -0.00044 0.00469 0.00670 0.01027 0.27315 0.47842 0.06840 0.00233 0.01137 0.00538 0.00510 0.27384 0.47955 0.07951 -0.00951 0.00540 0.00759 0.00961 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 45 46 47 48 H C C C C H C H C H B C H H H C H H H N H H C C C C H H H H H H H H H C C C C H H H H H H H H H 0.227525 -0.470578 -0.006778 -0.507996 0.407503 0.238364 -0.140391 0.234008 -0.072605 0.213037 -0.871430 -0.333978 0.181545 0.228690 0.215142 -0.295724 0.205448 0.222535 0.180762 0.150056 -0.076914 0.313536 0.037422 -0.566637 -0.423453 -0.485747 0.113551 0.175444 0.161689 0.166744 0.154127 0.125391 0.137199 0.123511 0.159894 0.074052 -0.488568 -0.559771 -0.562165 0.148516 0.157723 0.153653 0.157474 0.163266 0.182589 0.142486 0.155852 0.154002 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 16 20 23 24 25 26 36 37 38 39 C C C C C C B C C N C C C C C C C C -0.243053 0.231586 -0.273988 0.407503 0.072646 -0.072605 -0.948344 0.291399 0.313020 0.463592 0.037422 -0.115953 0.022809 -0.065143 0.074052 -0.028677 -0.056441 -0.109825 -0.00000 250.368 6.818 271.650 3.440 -11.683 217.956 246.381 0.133 250.915 4.708 -10.442 206.016 0.0002 0.0002 0.0004 4.5959 10.4929 11.8873 52.2221 61.6613 71.1385 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.0544 61.6250 71.1112 93.1605 118.9237 140.3356 151.8985 167.8915 211.3099 226.6206 231.7758 241.1690 251.7998 261.2416 265.8247 278.3330 282.2653 291.8027 306.3756 324.0509 328.3807 333.4646 357.7002 365.9417 369.9219 392.0401 414.1007 418.1862 422.6973 466.1441 507.9484 537.7095 547.7321 575.9611 595.5474 634.9559 735.7240 741.4914 759.9712 782.8187 803.4281 819.9178 879.9780 893.0214 908.9760 942.2707 946.4465 947.6273 952.5655 953.9292 956.5516 958.4015 979.9714 999.9752 1029.2582 1037.4418 1043.1810 1045.1268 1046.5941 1068.4139 1074.7338 1087.4782 1097.1958 1155.0835 1169.1274 1191.6573 1203.1850 1204.4191 1213.7518 1224.9730 1230.2426 1231.8746 1241.3083 1245.2033 1273.6330 1287.6732 1323.0979 1333.0969 1383.9431 1388.8894 1393.9128 1394.4287 1415.7062 1423.1724 1446.2091 1446.9844 1476.5452 1480.7090 1481.6705 1481.9140 1484.6063 1487.4427 1489.4025 1492.4940 1493.3986 1497.9372 1501.5066 1504.3528 1509.0094 1510.4454 1515.5345 1517.8247 1518.7102 1525.4267 1530.2928 1552.0624 1638.0155 1676.2344 2023.0586 2833.5333 2994.8006 2997.9921 2999.0062 2999.1464 3004.9600 3008.6215 3057.7194 3059.9852 3068.8781 3070.9973 3076.7730 3079.2752 3080.0899 3083.0933 3083.9189 3100.7377 3107.3999 3113.1958 3125.5436 3135.7713 3171.8430 3174.4872 3183.2410 3189.2277 3191.5680 3199.3369 3210.6874 3217.8983 3.0004 3.5456 3.0564 2.6515 2.6096 3.2173 3.1875 3.9296 1.1043 1.9422 1.5404 2.6787 1.7550 1.2529 1.9638 1.7480 1.6095 1.6637 1.9202 1.3460 1.2378 1.2828 1.6646 2.5477 1.7126 2.1733 2.2149 2.2967 2.0378 2.4743 3.2814 2.8910 2.3740 3.4281 3.3890 5.7019 4.1895 2.7477 4.1136 1.5954 3.2769 3.9086 2.6513 1.5256 1.6909 1.6462 1.7145 1.6690 1.4050 2.8651 1.4634 1.2594 1.3447 1.4059 1.3104 1.3866 1.3964 1.7364 1.4593 1.3675 2.4245 1.2880 3.2949 1.8962 1.6848 1.1495 1.9215 2.2770 2.6072 2.5430 2.4626 1.7917 2.6795 2.6286 1.6567 2.1215 1.5891 2.1546 1.2401 1.2390 1.2411 1.2410 1.2225 1.2225 1.3040 1.1684 1.1559 1.0521 1.0633 1.0842 1.0471 1.0602 1.2340 1.4738 1.0833 1.0548 1.0624 1.0631 1.0884 1.0604 1.1025 1.0701 1.0559 1.1382 1.5440 1.1383 5.2371 5.7742 1.0711 1.0869 1.0374 1.0449 1.0445 1.0450 1.0470 1.0476 1.0984 1.0960 1.0920 1.0916 1.0862 1.0975 1.0342 1.0365 1.0835 1.0984 1.1004 1.1002 1.0988 1.0935 1.1067 1.1066 1.0873 1.0920 1.1050 1.1057 1.0941 1.0956 0.0048 0.0079 0.0091 0.0136 0.0217 0.0373 0.0433 0.0653 0.0291 0.0588 0.0488 0.0918 0.0656 0.0504 0.0818 0.0798 0.0756 0.0835 0.1062 0.0833 0.0786 0.0840 0.1255 0.2010 0.1381 0.1968 0.2238 0.2366 0.2145 0.3168 0.4988 0.4925 0.4196 0.6700 0.7082 1.3544 1.3361 0.8901 1.3998 0.5760 1.2463 1.5481 1.2096 0.7168 0.8231 0.8612 0.9049 0.8831 0.7511 1.5361 0.7889 0.6815 0.7608 0.8283 0.8179 0.8793 0.8953 1.1174 0.9418 0.9197 1.6499 0.8974 2.3370 1.4906 1.3568 0.9617 1.6389 1.9461 2.2630 2.2483 2.1960 1.6020 2.4325 2.4014 1.5833 2.0725 1.6390 2.2560 1.3995 1.4082 1.4208 1.4217 1.4435 1.4588 1.6069 1.4414 1.4848 1.3591 1.3753 1.4029 1.3597 1.3820 1.6128 1.9343 1.4234 1.3945 1.4112 1.4175 1.4603 1.4254 1.4919 1.4525 1.4349 1.5605 2.1303 1.6156 8.2790 9.5590 2.5829 5.1414 5.4817 5.5336 5.5348 5.5382 5.5704 5.5869 6.0507 6.0465 6.0595 6.0655 6.0582 6.1311 5.7809 5.8047 6.0715 6.2221 6.2604 6.2826 6.3242 6.3351 6.5597 6.5701 6.4914 6.5441 6.6318 6.6683 6.6452 6.6840 2.4779 0.0923 2.5384 0.2942 0.2085 1.9496 14.8299 1.9097 0.3239 4.0599 2.5062 0.2855 0.1270 1.8292 0.7687 0.3311 0.7498 0.0417 0.7897 0.1925 0.0547 0.1546 1.6555 1.6250 0.9762 0.0782 0.6404 0.7747 0.2543 3.5105 7.4903 10.7901 0.4047 10.3854 1.1570 0.8634 5.0070 17.1193 1.1195 47.7214 0.8347 2.1890 10.3436 13.6004 5.1495 1.0302 2.8450 2.6526 0.4120 18.4789 2.3725 0.3434 3.0423 23.7706 0.1978 1.4622 3.5050 13.0508 8.4389 24.0951 6.9718 2.4908 7.3909 6.6270 6.0495 0.0551 49.9198 5.3227 1.4950 1.1617 0.8402 2.1503 1.4193 1.8115 8.1540 29.8966 46.1969 104.1073 3.0976 3.9913 9.3828 13.9298 21.9005 9.8801 86.8032 16.9513 23.8748 0.7307 1.5796 1.0063 0.5972 2.1111 4.0611 3.7276 7.8802 1.8548 9.6869 3.1370 15.1898 12.2350 4.4877 13.3529 26.5815 19.1577 64.8955 7.0800 12.6606 5.7687 679.5200 1144.6067 61.9983 28.6047 95.1934 63.9754 258.6750 56.3062 61.6446 71.7150 65.3957 93.9444 86.9931 35.5001 3.6681 17.5941 83.1142 47.3734 55.5279 23.1579 49.3892 45.3113 5.8347 9.0036 1.8517 10.3803 3.6122 1.7047 19.2173 17.2502 -0.02 0.06 0.13 -0.02 0.04 0.09 -0.01 0.03 0.07 -0.02 0.03 0.05 -0.00 0.01 0.02 -0.01 0.04 0.10 -0.02 0.01 -0.01 -0.03 0.04 0.07 -0.01 -0.00 -0.03 -0.02 -0.00 -0.04 0.00 0.01 0.03 -0.08 -0.08 -0.11 -0.16 -0.14 -0.11 -0.07 -0.07 -0.20 -0.06 -0.08 -0.02 0.06 0.01 -0.11 0.01 0.04 -0.04 0.07 -0.05 -0.19 0.15 0.08 -0.12 -0.00 -0.03 -0.11 0.00 0.01 0.07 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