Gaussian 16 GINC-IRENE3525 ZOUBRITL MeQFBF2-H- ES64L-G16RevC.01 5-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 145.8584096 -1 1 AuxInfo=1/0/N:8,2,1,6,14,12,13,5,4,3/E:(6,7)/CRV:2.3,3.3,4.4,8.2,9.2/rA:14nC3C3NN2N2B4HCHHHFFF/rB:s1;s1;s3;s2s4;s2;s6;s3;s8;s8;s8;s6;s6;s1;/rC:2.867,1.7671,1.0063;3.0939,.4308,.7621;2.0445,2.2226,.0354;1.754,1.2182,-.8002;2.3749,.1577,-.37;3.9756,-.6598,1.583;3.9608,-1.7548,1.0342;1.5056,3.548,-.1678;2.3108,4.2647,-.3385;.8621,3.5017,-1.0441;.923,3.8575,.7012;5.3379,-.1803,1.6989;3.4485,-.7644,2.929;3.3068,2.586,1.9853; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQFBF2-H-.log nprocshared=64 mem=30GB chk=MeQFBF2-H-.chk # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 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 MeQFBF2-H- Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 6 6 6 8 8 8 2 3 14 5 6 4 8 5 7 12 13 9 10 11 1.3772 1.3515 1.35 1.3686 1.625 1.3385 1.4451 1.3019 1.2249 1.4489 1.4493 1.0914 1.0882 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 4 3 2 2 2 2 7 7 12 3 3 3 9 9 10 1 1 1 2 2 2 3 3 3 4 5 6 6 6 6 6 6 8 8 8 8 8 8 3 14 14 5 6 6 4 8 8 5 4 7 12 13 12 13 13 9 10 11 10 11 11 107.4485 131.5681 120.9827 104.6994 130.6142 124.6797 109.1273 129.572 121.3006 107.543 111.1818 111.5357 109.1776 108.6826 110.059 110.3133 106.9495 110.4386 107.1448 110.3246 109.7686 109.4032 109.733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 14 14 2 2 14 14 1 6 1 1 1 5 5 5 1 8 1 1 1 4 4 4 3 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 2 2 2 2 3 3 3 3 5 5 6 6 6 6 6 6 4 4 8 8 8 8 8 8 5 5 6 5 6 4 8 4 8 4 4 7 12 13 7 12 13 5 5 9 10 11 9 10 11 2 -0.0215 -179.0932 179.6605 0.5887 0.0134 -179.9567 -179.7091 0.3208 0.023 179.1661 -178.4981 -56.6517 59.6714 2.5937 124.4401 -119.2368 0.0009 179.9739 62.1278 -178.3542 -58.9436 -117.839 1.6789 121.0896 -0.0152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00523 0.00719 0.01215 0.01655 0.02360 0.02452 0.05829 0.07462 0.07530 0.07957 0.09952 0.15787 0.16005 0.16115 0.16150 0.19095 0.22285 0.22998 0.23781 0.23867 0.24481 0.25414 0.30090 0.32401 0.34664 0.34684 0.35017 0.37738 0.38508 0.39611 0.43831 0.46707 0.51431 0.56500 0.58776 0.64034 -3.71798780e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.58915 2.54101 2.50934 2.59078 3.06795 2.54083 2.72992 2.45988 2.31483 2.73895 2.73996 2.06214 2.05676 2.06192 1.89579 2.30566 2.08173 1.81477 2.27667 2.19168 1.89471 2.25659 2.13188 1.87261 1.94689 1.94656 1.90207 1.90139 1.92477 1.92337 1.86359 1.92888 1.87022 1.92625 1.91369 1.91123 1.91318 -0.00063 -3.13027 3.14154 0.01190 0.00041 3.13821 3.14151 -0.00387 0.00065 3.13106 -3.09468 -0.96559 1.06163 0.06117 2.19026 -2.06570 0.00000 -3.13813 1.08458 -3.11432 -1.03213 -2.06126 0.02303 2.10522 -0.00042 -0.00001 -0.00016 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00003 -0.00000 0.00002 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00005 -0.00005 0.00007 -0.00003 -0.00004 0.00001 -0.00000 -0.00000 0.00005 -0.00013 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00048 0.00043 0.00012 -0.00005 0.00001 0.00028 0.00004 -0.00025 0.00003 0.00008 0.00006 0.00003 0.00002 0.00003 0.00001 -0.00031 0.00030 0.00003 -0.00029 0.00027 -0.00042 0.00015 0.00027 0.00044 -0.00005 0.00029 -0.00010 0.00017 -0.00002 -0.00020 -0.00016 0.00006 0.00026 0.00016 -0.00020 -0.00008 -0.00020 0.00009 -0.00035 0.00015 -0.00030 -0.00003 -0.00028 -0.00008 -0.00032 -0.00013 0.00028 0.00151 0.00160 0.00145 0.00098 0.00107 0.00092 -0.00004 0.00018 -0.00010 -0.00015 -0.00015 -0.00038 -0.00043 -0.00042 0.00011 -0.00050 -0.00056 -0.00017 0.00007 -0.00007 -0.00020 -0.00005 0.00022 -0.00002 -0.00004 -0.00008 -0.00003 -0.00002 -0.00003 -0.00001 0.00037 -0.00036 0.00007 0.00015 -0.00022 0.00037 -0.00013 -0.00024 -0.00035 -0.00009 -0.00029 0.00001 -0.00018 0.00010 0.00022 0.00016 -0.00006 -0.00028 -0.00012 0.00020 0.00007 0.00020 0.00029 0.00028 -0.00008 -0.00008 -0.00026 -0.00005 0.00005 0.00026 -0.00022 -0.00021 0.00011 0.00005 0.00015 0.00010 0.00004 0.00014 0.00012 -0.00007 -0.00047 -0.00044 -0.00044 -0.00023 -0.00020 -0.00020 0.00007 -0.00002 -0.00012 -0.00006 0.00002 -0.00006 0.00009 -0.00001 -0.00003 0.00001 0.00004 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00006 -0.00007 0.00009 -0.00014 0.00005 -0.00005 0.00002 0.00003 0.00010 -0.00014 -0.00001 -0.00009 -0.00001 0.00008 0.00003 0.00000 -0.00001 -0.00003 0.00004 -0.00000 -0.00001 0.00000 0.00038 -0.00007 0.00007 -0.00038 -0.00030 -0.00033 -0.00003 -0.00006 -0.00035 0.00007 0.00162 0.00165 0.00160 0.00108 0.00111 0.00106 0.00008 0.00011 -0.00057 -0.00060 -0.00059 -0.00061 -0.00063 -0.00062 0.00017 2.58913 2.54088 2.50929 2.59079 3.06789 2.54092 2.72991 2.45985 2.31483 2.73899 2.73994 2.06214 2.05676 2.06192 1.89579 2.30572 2.08167 1.81486 2.27653 2.19173 1.89466 2.25661 2.13191 1.87271 1.94675 1.94655 1.90198 1.90138 1.92484 1.92340 1.86359 1.92887 1.87020 1.92629 1.91368 1.91122 1.91318 -0.00025 -3.13034 -3.14157 0.01152 0.00011 3.13788 3.14148 -0.00393 0.00031 3.13114 -3.09306 -0.96394 1.06323 0.06225 2.19137 -2.06464 0.00008 -3.13802 1.08401 -3.11492 -1.03272 -2.06186 0.02240 2.10460 -0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000033 0.001711 0.000600 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.643508e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 6 6 6 8 8 8 2 3 14 5 6 4 8 5 7 12 13 9 10 11 1.3701 1.3446 1.3279 1.371 1.6235 1.3446 1.4446 1.3017 1.225 1.4494 1.4499 1.0912 1.0884 1.0911 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 4 3 2 2 2 2 7 7 12 3 3 3 9 9 10 1 1 1 2 2 2 3 3 3 4 5 6 6 6 6 6 6 8 8 8 8 8 8 3 14 14 5 6 6 4 8 8 5 4 7 12 13 12 13 13 9 10 11 10 11 11 108.6208 132.1045 119.2746 103.9787 130.4438 125.5738 108.559 129.2931 122.1476 107.2929 111.5485 111.5297 108.9804 108.9417 110.2811 110.2011 106.7761 110.5165 107.1559 110.366 109.6461 109.5055 109.6171 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 14 14 2 2 14 14 1 6 1 1 1 5 5 5 1 8 1 1 1 4 4 4 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 3 3 3 3 5 5 6 6 6 6 6 6 4 4 8 8 8 8 8 8 5 6 5 6 4 8 4 8 4 4 7 12 13 7 12 13 5 5 9 10 11 9 10 11 -0.036 -179.3512 -180.0029 0.6819 0.0234 179.8063 179.9953 -0.2218 0.0374 179.3967 -177.3121 -55.3243 60.8268 3.5049 125.4927 -118.3562 0.0002 -179.8014 62.1418 -178.4375 -59.1366 -118.1012 1.3195 120.6204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 7 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 5 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 9 No pseudopotential on this center. 13 9 No pseudopotential on this center. 14 9 No pseudopotential on this center. 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.8584096 AuxInfo=1/0/N:8,2,1,6,14,12,13,5,4,3/E:(6,7)/CRV:2.3,3.3,4.4,8.2,9.2/rA:14nC3C3NN2N2B4HCHHHFFF/rB:s1;s1;s3;s2s4;s2;s6;s3;s8;s8;s8;s6;s6;s1;/rC:2.8669,1.7671,1.0063;3.0939,.4308,.762;2.0445,2.2226,.0354;1.754,1.2182,-.8002;2.3749,.1577,-.37;3.9756,-.6598,1.583;3.9608,-1.7548,1.0342;1.5056,3.548,-.1678;2.3108,4.2647,-.3385;.8621,3.5017,-1.0441;.923,3.8575,.7012;5.3379,-.1803,1.6989;3.4485,-.7644,2.929;3.3068,2.586,1.9853; 0.000000 1.377230 0.000000 1.351527 2.199917 0.000000 2.191727 2.203616 1.338485 0.000000 2.174060 1.368642 2.130051 1.301939 0.000000 2.729674 1.625006 3.798935 3.760530 2.654193 0.000000 3.687908 2.366934 4.526482 4.131984 2.853881 1.224908 0.000000 2.530477 3.619903 1.445089 2.426850 3.505718 5.183695 5.965855 0.000000 2.890665 4.064840 2.093036 3.131213 4.107564 5.541996 6.390657 1.091355 0.000000 3.351524 4.203983 2.049292 2.463655 3.731629 5.823498 6.446068 1.088199 1.782859 0.000000 2.870897 4.056946 2.091465 3.148201 4.116307 5.522830 6.390378 1.091137 1.781249 1.782291 0.000000 3.221442 2.507350 4.403138 4.587569 3.629646 1.448893 2.194797 5.663120 5.750873 6.412039 6.065576 0.000000 3.231596 2.499982 4.389338 4.550705 3.589778 1.449298 2.198508 5.653447 6.104317 6.377690 5.718700 2.328971 0.000000 1.350000 2.487274 2.351089 3.470079 3.508940 3.338296 4.491626 2.967396 3.034805 3.999054 2.991366 3.443841 3.483685 0.000000 2.4734183 0.8824953 0.7533161 -14.39450 -10.34777 -10.29697 -10.22117 -6.79050 -1.30483 -1.16252 -1.15568 -1.13452 -0.96986 -0.84696 -0.79558 -0.67893 -0.65298 -0.60093 -0.55986 -0.54084 -0.53149 -0.50845 -0.47945 -0.47561 -0.46138 -0.44776 -0.44370 -0.43144 -0.38862 -0.37550 -0.35545 -0.33926 -0.31661 -0.29710 -0.27424 -0.27039 0.07323 0.10383 0.10630 0.11671 0.12662 0.13392 0.13869 0.13971 0.15994 0.16201 0.17404 0.17848 0.18608 0.19227 0.19854 0.20693 0.21983 0.22987 0.24029 0.24282 0.25364 0.26029 0.27611 0.27779 0.29704 0.30097 0.30998 0.31723 0.32602 0.33915 0.34107 0.35412 0.36077 0.36965 0.37240 0.38419 0.39646 0.40643 0.41186 0.42468 0.42581 0.43337 0.44267 0.44792 0.45014 0.45694 0.46872 0.48964 0.49218 0.50648 0.51304 0.52121 0.53319 0.55372 0.56079 0.57681 0.59351 0.60379 0.60937 0.63099 0.64202 0.64730 0.68905 0.71151 0.72275 0.74009 0.74366 0.75970 0.76209 0.78627 0.80233 0.81999 0.83675 0.89324 0.90594 0.93108 0.94845 0.95561 0.97532 0.99227 1.01676 1.04038 1.07461 1.08084 1.09789 1.12133 1.12934 1.15275 1.17541 1.24297 1.26326 1.32162 1.34107 1.40002 1.40603 1.42268 1.43153 1.45776 1.49434 1.50222 1.53176 1.55799 1.56513 1.57038 1.58906 1.60025 1.61395 1.63080 1.63369 1.63700 1.66165 1.67293 1.70829 1.72570 1.74546 1.76660 1.81963 1.82229 1.87253 1.90800 1.91799 1.94976 1.99106 2.00334 2.06838 2.11422 2.13971 2.16742 2.20154 2.22360 2.23907 2.24961 2.26826 2.29975 2.35246 2.40586 2.42530 2.43814 2.46528 2.54212 2.57998 2.59865 2.64564 2.70333 2.70706 2.73122 2.77767 2.80961 2.82578 2.87993 2.88871 2.93039 2.96204 2.96702 3.03341 3.08667 3.12547 3.16030 3.23399 3.32594 3.41490 3.58402 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5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 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 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 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 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 F 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 F 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 14 F 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 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 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|4 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|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 F 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 F 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|14 F 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 1.10451 0.88471 0.20501 0.23236 0.18470 0.75595 0.49693 0.51891 0.45274 0.40795 0.23544 0.03812 0.06926 0.26695 0.03788 0.01877 0.04338 0.03389 0.02542 0.04554 0.02823 0.02754 1.10450 0.88466 0.19807 0.22918 0.20252 0.76503 0.48497 0.52386 0.48694 0.51805 0.28475 0.15858 0.19820 0.05583 0.04640 -0.11131 0.08351 0.01724 0.01385 0.01543 0.01631 0.01203 1.09532 0.89603 0.28095 0.25064 0.26542 0.86081 0.63652 0.58566 0.60853 0.60960 0.44698 0.30777 0.35765 -0.31515 -0.04752 -0.06549 -0.02060 0.01190 0.00707 0.01237 0.01042 0.00930 1.09593 0.89549 0.26004 0.20675 0.26661 0.93121 0.58903 0.50112 0.60332 0.79489 0.39640 0.13145 0.34618 -0.02475 0.04037 0.05546 0.06385 0.00838 0.00753 0.01941 0.00952 0.01366 1.09581 0.89553 0.21870 0.28030 0.24713 0.91357 0.51434 0.62717 0.56698 0.78627 0.33596 0.33713 0.32937 -0.01235 -0.01448 0.03603 -0.02561 0.01022 0.00546 0.01063 0.01017 0.01117 1.13247 0.85524 0.12795 0.18026 0.13680 0.61399 0.29045 0.40393 0.30906 0.09176 0.06242 0.14262 0.06679 -0.01850 0.00127 -0.00114 0.00761 0.04822 0.05502 0.04483 0.04390 0.04243 0.26637 0.56482 0.30200 0.01776 0.00093 0.00737 0.00278 1.10432 0.88498 0.22273 0.18596 0.23113 0.73856 0.53133 0.46541 0.54638 0.47894 0.31153 0.15875 0.34218 0.12512 0.00983 0.00311 0.00611 0.01027 0.01100 0.00794 0.01201 0.01871 0.27150 0.48032 0.04086 -0.00836 0.00911 0.00733 0.00537 0.27020 0.46949 0.04035 0.00638 0.00795 0.00322 0.01076 0.27145 0.48007 0.04243 -0.00738 0.00744 0.00408 0.01031 1.07784 0.91688 0.36372 0.40700 0.40935 1.07198 0.74502 0.80624 0.80877 0.88679 0.51984 0.62635 0.64265 -0.07358 0.04471 0.03853 0.06348 0.00035 0.00043 0.00007 0.00084 0.00074 1.07784 0.91688 0.40392 0.41339 0.36269 1.07201 0.80162 0.81477 0.74341 0.88733 0.62489 0.64432 0.51971 -0.07880 0.06639 0.04869 0.03190 0.00103 0.00073 0.00049 0.00008 0.00008 1.07786 0.91681 0.41544 0.38745 0.37325 1.08283 0.82116 0.77853 0.75643 0.89690 0.60510 0.55199 0.52430 -0.03232 0.00388 -0.00710 0.00355 0.00120 0.00104 0.00197 0.00061 0.00083 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C N N N B H C H H H F F F -0.114209 -0.188579 0.195813 -0.211859 -0.179506 0.362619 -0.162020 -0.406292 0.193880 0.191646 0.191594 -0.358002 -0.353389 -0.161694 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 34 35 36 37 38 39 40 41 42 43 O O O O O V V V V V -0.340021 -0.315788 -0.295638 -0.274428 -0.269085 0.073288 0.104202 0.106534 0.116790 0.127484 2.329080 1.804651 2.185247 1.861041 1.737063 0.137371 0.416699 0.149818 0.148489 1.673730 6.036513775563D+02 -18.8543 5.0271 -6.6564 20.6171 -139.5202 -51.2566 -82.8386 12.0712 -32.4040 3.5191 -48.3150 39.9486 8.3665 12.0712 -32.4040 3.5191 -890.5752 -129.8436 -198.2668 -171.7579 -22.4353 -195.7828 -261.1180 -51.9473 -59.2714 9.7812 -5359.1103 -1049.9448 -910.8553 -200.5282 -1271.4910 -256.3075 -33.6658 -792.6459 20.8525 -819.6148 -1059.0134 -347.8265 29.3748 -236.7339 -86.7322 0 -605.5256702 5.836E-9 4.803E-5 -35.9210531,29.7007683,6.2202849,8.9746662,-24.0915682,2.6163961 C01 [X(C3H4B1F3N3)] -1.7640082 4.0172323 -0.8789796 0.000016332 0.000018886 -0.000088579 -0.000108321 0.000082684 0.000025009 0.000099481 -0.000010668 0.000132097 -0.000020664 0.000024754 0.000058637 0.000009866 -0.000148768 -0.000074257 -0.000036204 -0.000031205 0.000021144 -0.000016105 -0.000005212 -0.000005572 0.000008609 0.000030707 -0.000001901 0.000025284 -0.000003428 0.000003475 0.000025995 0.000001947 -0.000003701 0.000022774 0.000019994 -0.000006417 0.000001146 -0.000006405 0.000004137 -0.000020227 0.000003618 -0.000028956 -0.000007966 0.000023096 -0.000035118 145.8584096 AuxInfo=1/0/N:8,2,1,6,14,12,13,5,4,3/E:(6,7)/CRV:2.3,3.3,4.4,8.2,9.2/rA:14nC3C3NN2N2B4HCHHHFFF/rB:s1;s1;s3;s2s4;s2;s6;s3;s8;s8;s8;s6;s6;s1;/rC:2.8607,1.7516,.9871;3.0884,.4201,.7578;2.0418,2.2185,.0283;1.7426,1.209,-.8079;2.3622,.1499,-.3732;3.9771,-.6548,1.5888;3.9833,-1.7511,1.0424;1.515,3.551,-.1559;2.3251,4.2628,-.3225;.8675,3.5222,-1.0303;.9369,3.8549,.7181;5.3296,-.1496,1.7168;3.4438,-.768,2.9323;3.2913,2.5785,1.9327; Gaussian 16 GINC-IRENE3525 ZOUBRITL MeQFBF2-H- ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.8584096 AuxInfo=1/0/N:8,2,1,6,14,12,13,5,4,3/E:(6,7)/CRV:2.3,3.3,4.4,8.2,9.2/rA:14nC3C3NN2N2B4HCHHHFFF/rB:s1;s1;s3;s2s4;s2;s6;s3;s8;s8;s8;s6;s6;s1;/rC:2.8607,1.7516,.9871;3.0884,.4201,.7578;2.0418,2.2185,.0283;1.7426,1.209,-.8079;2.3622,.1499,-.3732;3.9771,-.6548,1.5888;3.9833,-1.7511,1.0424;1.515,3.551,-.1559;2.3251,4.2628,-.3225;.8675,3.5222,-1.0303;.9369,3.8549,.7181;5.3296,-.1496,1.7168;3.4438,-.768,2.9323;3.2913,2.5785,1.9327; MeQFBF2-H- Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 6 6 6 8 8 8 2 3 14 5 6 4 8 5 7 12 13 9 10 11 1.3701 1.3446 1.3279 1.371 1.6235 1.3446 1.4446 1.3017 1.225 1.4494 1.4499 1.0912 1.0884 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 5 1 1 4 3 2 2 2 2 7 7 12 3 3 3 9 9 10 1 1 1 2 2 2 3 3 3 4 5 6 6 6 6 6 6 8 8 8 8 8 8 3 14 14 5 6 6 4 8 8 5 4 7 12 13 12 13 13 9 10 11 10 11 11 108.6208 132.1045 119.2746 103.9787 130.4438 125.5738 108.559 129.2931 122.1476 107.2929 111.5485 111.5297 108.9804 108.9417 110.2811 110.2011 106.7761 110.5165 107.1559 110.366 109.6461 109.5055 109.6171 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 14 14 2 2 14 14 1 6 1 1 1 5 5 5 1 8 1 1 1 4 4 4 3 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 2 2 2 2 3 3 3 3 5 5 6 6 6 6 6 6 4 4 8 8 8 8 8 8 5 5 6 5 6 4 8 4 8 4 4 7 12 13 7 12 13 5 5 9 10 11 9 10 11 2 -0.036 -179.3512 179.9971 0.6819 0.0234 179.8063 179.9953 -0.2218 0.0374 179.3967 -177.3121 -55.3243 60.8268 3.5049 125.4927 -118.3562 0.0002 -179.8014 62.1418 -178.4375 -59.1366 -118.1012 1.3195 120.6204 -0.0241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00577 0.00761 0.00828 0.02379 0.04747 0.05819 0.06001 0.06181 0.06595 0.09823 0.10804 0.13256 0.13351 0.14087 0.15074 0.17191 0.18074 0.18222 0.19412 0.20491 0.21853 0.23147 0.26127 0.27719 0.29382 0.33524 0.34139 0.34707 0.35493 0.37568 0.39127 0.43293 0.48974 0.53665 0.56629 Angle between quadratic step and forces= 82.86 degrees. 1 2 3 0.00838020 0.00005710 0.00000000 0.00005491 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.58915 2.54101 2.50934 2.59078 3.06795 2.54083 2.72992 2.45988 2.31483 2.73895 2.73996 2.06214 2.05676 2.06192 1.89579 2.30566 2.08173 1.81477 2.27667 2.19168 1.89471 2.25659 2.13188 1.87261 1.94689 1.94656 1.90207 1.90139 1.92477 1.92337 1.86359 1.92888 1.87022 1.92625 1.91369 1.91123 1.91318 -0.00063 -3.13027 3.14154 0.01190 0.00041 3.13821 3.14151 -0.00387 0.00065 3.13106 -3.09468 -0.96559 1.06163 0.06117 2.19026 -2.06570 0.00000 -3.13813 1.08458 -3.11432 -1.03213 -2.06126 0.02303 2.10522 -0.00042 -0.00001 -0.00016 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00003 -0.00000 0.00002 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00005 -0.00005 0.00007 -0.00003 -0.00004 0.00001 -0.00000 -0.00000 0.00005 -0.00013 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 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-2.08529 -0.00137 2.08118 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000033 0.030868 0.008380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.596441e-07 0.000000 1.370121 0.000000 1.344642 2.204953 0.000000 2.183288 2.210201 1.344552 0.000000 2.159704 1.370980 2.131386 1.301713 0.000000 2.720087 1.623490 3.799526 3.769729 2.665520 0.000000 3.678564 2.365559 4.533801 4.148037 2.871527 1.224953 0.000000 2.520965 3.621149 1.444612 2.441676 3.511694 5.176313 5.969924 0.000000 2.882437 4.064031 2.093489 3.146567 4.113389 5.528572 6.385897 1.091237 0.000000 3.343329 4.213373 2.049163 2.483174 3.746726 5.828911 6.466168 1.088389 1.781577 0.000000 2.863126 4.053196 2.091545 3.158962 4.116974 5.508021 6.388495 1.091120 1.782264 1.781164 0.000000 3.200321 2.503415 4.389579 4.591946 3.641846 1.449387 2.198193 5.634887 5.714451 6.398290 6.027350 0.000000 3.236030 2.503240 4.395231 4.559804 3.597069 1.449925 2.197594 5.648946 6.095442 6.383179 5.705986 2.327258 0.000000 1.327887 2.465813 2.305989 3.432904 3.475397 3.323082 4.474042 2.909110 2.975942 3.942609 2.940627 3.412329 3.495941 0.000000 2.4955727 0.8847573 0.7565924 1 -605.525670185 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1030523003. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.77D-14 2.22D-09 XBig12= 3.55D+01 2.18D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.77D-14 2.22D-09 XBig12= 7.84D+00 6.56D-01. 42 vectors produced by pass 2 Test12= 1.77D-14 2.22D-09 XBig12= 2.18D-01 6.09D-02. 42 vectors produced by pass 3 Test12= 1.77D-14 2.22D-09 XBig12= 2.96D-03 7.85D-03. 42 vectors produced by pass 4 Test12= 1.77D-14 2.22D-09 XBig12= 4.55D-05 9.11D-04. 42 vectors produced by pass 5 Test12= 1.77D-14 2.22D-09 XBig12= 3.49D-07 6.28D-05. 42 vectors produced by pass 6 Test12= 1.77D-14 2.22D-09 XBig12= 2.68D-09 6.22D-06. 20 vectors produced by pass 7 Test12= 1.77D-14 2.22D-09 XBig12= 2.08D-11 5.72D-07. 5 vectors produced by pass 8 Test12= 1.77D-14 2.22D-09 XBig12= 1.53D-13 4.38D-08. 3 vectors produced by pass 9 Test12= 1.77D-14 2.22D-09 XBig12= 1.00D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 322 with 45 vectors. Isotropic polarizability for W= 0.000000 83.57 Bohr**3. 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-0.04435 0.06382 -0.04658 -0.00893 0.05398 0.05908 0.00432 -0.00437 -0.02435 0.00076 -0.01308 -0.02926 -0.02336 0.13838 0.13745 0.02182 -0.00199 0.01163 -0.00538 0.00480 0.03302 0.08125 0.02514 0.05058 0.13491 -0.04083 -0.00037 0.00073 0.00038 0.00031 0.00176 0.00025 0.00087 -0.00010 -0.00002 -0.00336 -0.00059 -0.00033 0.00032 0.00079 -0.00098 0.00039 -0.00049 0.00027 0.00029 0.00206 -0.00027 -0.00000 -0.00009 0.00025 0.00086 -0.00014 0.00022 -0.00035 0.00072 -0.00164 -0.00007 -0.00029 0.00041 0.00014 0.00004 0.00022 -0.00013 -0.00022 -0.00067 -0.00009 -0.00012 -0.00034 0.00011 0.00039 -0.00184 -0.00004 -0.00061 -0.00049 0.00004 0.00368 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 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 4 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 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 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 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 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 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 F 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 F 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 14 F 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 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 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|4 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|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 F 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 F 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|14 F 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 1.10451 0.88471 0.20501 0.23236 0.18470 0.75595 0.49693 0.51891 0.45274 0.40795 0.23544 0.03812 0.06926 0.26695 0.03788 0.01877 0.04338 0.03389 0.02542 0.04554 0.02823 0.02754 1.10450 0.88466 0.19807 0.22918 0.20252 0.76503 0.48497 0.52386 0.48694 0.51805 0.28475 0.15858 0.19820 0.05583 0.04640 -0.11131 0.08351 0.01724 0.01385 0.01543 0.01631 0.01203 1.09532 0.89603 0.28095 0.25064 0.26542 0.86081 0.63652 0.58566 0.60853 0.60960 0.44698 0.30777 0.35765 -0.31515 -0.04752 -0.06549 -0.02060 0.01190 0.00707 0.01237 0.01042 0.00930 1.09593 0.89549 0.26004 0.20675 0.26661 0.93121 0.58903 0.50112 0.60332 0.79489 0.39640 0.13145 0.34618 -0.02475 0.04037 0.05546 0.06385 0.00838 0.00753 0.01941 0.00952 0.01366 1.09581 0.89553 0.21870 0.28030 0.24713 0.91357 0.51434 0.62717 0.56698 0.78627 0.33596 0.33713 0.32937 -0.01235 -0.01448 0.03603 -0.02561 0.01022 0.00546 0.01063 0.01017 0.01117 1.13247 0.85524 0.12795 0.18026 0.13680 0.61399 0.29045 0.40393 0.30906 0.09176 0.06242 0.14262 0.06679 -0.01850 0.00127 -0.00114 0.00761 0.04822 0.05502 0.04483 0.04390 0.04243 0.26637 0.56482 0.30200 0.01776 0.00093 0.00737 0.00278 1.10432 0.88498 0.22273 0.18596 0.23113 0.73856 0.53133 0.46541 0.54638 0.47894 0.31153 0.15875 0.34218 0.12512 0.00983 0.00311 0.00611 0.01027 0.01100 0.00794 0.01201 0.01871 0.27150 0.48032 0.04086 -0.00836 0.00911 0.00733 0.00537 0.27020 0.46949 0.04035 0.00638 0.00795 0.00322 0.01076 0.27145 0.48007 0.04243 -0.00738 0.00744 0.00408 0.01031 1.07784 0.91688 0.36372 0.40700 0.40935 1.07198 0.74502 0.80624 0.80877 0.88679 0.51984 0.62635 0.64265 -0.07358 0.04471 0.03853 0.06348 0.00035 0.00043 0.00007 0.00084 0.00074 1.07784 0.91688 0.40392 0.41339 0.36269 1.07201 0.80162 0.81477 0.74341 0.88733 0.62489 0.64432 0.51971 -0.07880 0.06639 0.04869 0.03190 0.00103 0.00073 0.00049 0.00008 0.00008 1.07786 0.91681 0.41544 0.38745 0.37325 1.08283 0.82116 0.77853 0.75643 0.89690 0.60510 0.55199 0.52430 -0.03232 0.00388 -0.00710 0.00355 0.00120 0.00104 0.00197 0.00061 0.00083 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C N N N B H C H H H F F F -0.114209 -0.188579 0.195813 -0.211859 -0.179506 0.362619 -0.162020 -0.406292 0.193880 0.191646 0.191594 -0.358002 -0.353390 -0.161694 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 12 13 14 C C N N N B C F F F -0.114209 -0.188579 0.195813 -0.211859 -0.179506 0.200599 0.170828 -0.358002 -0.353390 -0.161694 -1.00000 72.931 -10.671 98.036 13.657 0.658 79.755 70.049 -4.992 88.908 12.321 4.914 79.214 -22.3605 -0.0009 -0.0007 -0.0007 12.0146 21.1529 80.7239 87.8695 94.4368 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 74.8780 83.8099 88.2120 131.9420 190.5842 263.0388 303.5658 308.2739 413.8678 472.9535 503.7728 655.6833 678.8590 713.6646 738.9838 816.2420 864.1714 901.6435 1050.6371 1077.2496 1143.8793 1155.1456 1201.6638 1232.3187 1285.0831 1323.3932 1375.6777 1450.6298 1487.6655 1507.2890 1569.6242 1611.1227 2402.1177 3063.9824 3140.7023 3174.5970 7.9882 1.9743 1.7826 9.2791 4.6515 3.9660 13.2201 10.4379 11.3642 10.0815 5.9673 5.3558 11.3330 7.7667 12.4312 6.4925 5.5404 6.3937 1.9390 4.2264 1.5424 1.3096 1.3543 8.1859 4.1347 8.7669 7.1470 1.2702 1.0371 1.1058 6.5870 9.8014 1.0813 1.0331 1.1063 1.1042 0.0264 0.0082 0.0082 0.0952 0.0995 0.1617 0.7178 0.5844 1.1469 1.3287 0.8923 1.3566 3.0772 2.3306 3.9998 2.5486 2.4378 3.0625 1.2610 2.8897 1.1891 1.0296 1.1522 7.3242 4.0230 9.0464 7.9690 1.5748 1.3523 1.4802 9.5615 14.9899 3.6759 5.7146 6.4295 6.5565 0.2850 1.2121 1.0344 5.2725 2.5726 2.1783 6.8973 2.0628 4.5773 8.1276 13.8597 16.1821 0.0601 23.6648 3.2396 56.2353 225.0860 149.4606 21.4213 42.6111 175.8367 0.2833 153.1550 7.3988 77.9389 151.1417 57.2250 2.2428 13.3797 0.8422 103.1114 199.7005 487.9225 49.9710 16.0134 3.8492 0.14 0.04 -0.10 0.10 0.02 -0.07 0.00 -0.00 0.00 -0.12 -0.04 0.09 -0.06 -0.02 0.04 0.06 0.02 -0.03 0.22 0.07 -0.14 -0.17 -0.05 0.13 -0.25 0.10 0.41 0.01 -0.01 -0.01 -0.40 -0.29 0.06 -0.02 0.13 0.28 -0.19 -0.17 -0.15 0.29 0.07 -0.20 -0.01 -0.02 0.01 -0.04 -0.02 0.01 -0.02 -0.01 0.02 -0.03 -0.01 0.02 -0.05 -0.02 0.02 0.02 0.01 -0.01 0.12 0.04 -0.06 0.12 0.03 -0.06 0.15 -0.12 -0.58 -0.27 -0.06 0.22 0.55 0.31 0.12 -0.03 0.15 0.03 0.02 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