Gaussian 16 GINC-IRENE3598 ZOUBRITL MeIM + H- ES64L-G16RevC.01 1-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 126.86000639999999 -1 1 AuxInfo=1/0/N:11,1,3,7,8,9,6,5,4/E:(5,6)/CRV:2.3,3.3,4.4,7.2,8.2/rA:14nC3HC3NN2N2B4FFHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s7;s7;s7;s4;s11;s11;s11;/rC:2.8756,1.7582,1.0158;3.257,2.3979,1.7934;3.0638,.4194,.7555;2.0466,2.2003,.0431;1.7217,1.2107,-.7951;2.3301,.1429,-.3722;3.9597,-.6491,1.5785;4.6798,.0869,2.607;3.1022,-1.5969,2.2538;4.7603,-1.2531,.8671;1.5073,3.549,-.1822;2.3142,4.2348,-.3353;.8769,3.5413,-1.0467;.9382,3.8528,.6715; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeIM_hydride.log nprocshared=64 mem=30GB chk=MeIM_hydride.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=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=300,18=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=300,18=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 MeIM + H- Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 3 3 4 4 5 7 7 7 11 11 11 2 3 4 6 7 5 11 6 8 9 10 12 13 14 1.0767 1.3768 1.3524 1.3735 1.6192 1.337 1.47 1.2997 1.4554 1.4455 1.2296 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 5 4 3 3 3 3 8 8 9 4 4 4 12 12 13 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 3 4 4 6 7 7 5 11 11 6 5 8 9 10 9 10 10 12 13 14 13 14 14 131.7527 122.8426 105.4046 106.1421 128.4053 125.4524 110.9779 129.4244 119.5972 106.8791 110.5959 107.4106 109.992 112.9761 107.1582 109.5783 109.5412 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 11 1 1 1 5 5 5 4 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 11 11 11 11 11 11 6 6 7 6 7 5 11 5 11 5 5 8 9 10 8 9 10 6 6 12 13 14 12 13 14 3 -179.917 -0.0708 0.1868 -179.967 179.9549 0.2263 -0.1372 -179.8659 -0.1811 179.9669 -5.9767 110.3243 -126.934 173.842 -69.857 52.8846 0.0276 179.7866 60.2365 -179.7635 -59.7635 -119.4721 0.5279 120.5279 0.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00711 0.01180 0.01545 0.02252 0.02333 0.05668 0.07260 0.07382 0.07718 0.09954 0.13540 0.15937 0.16017 0.16121 0.16229 0.22528 0.22607 0.23179 0.23820 0.24415 0.24644 0.25076 0.31821 0.35513 0.36459 0.37237 0.37319 0.37547 0.38777 0.40610 0.46028 0.49055 0.52349 0.60538 0.63018 -7.15589635e-08 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 2.03589 2.60368 2.55479 2.59106 3.05856 2.52784 2.73059 2.45910 2.75178 2.73332 2.32429 2.06312 2.05750 2.06301 2.29646 2.13658 1.85014 1.84946 2.24129 2.19243 1.92311 2.25268 2.10739 1.87562 1.92644 1.87526 1.92035 1.97406 1.86933 1.91170 1.91000 1.92835 1.87924 1.92714 1.90962 1.91033 1.90881 -3.13971 0.00158 0.00346 -3.13843 3.14082 -0.00129 -0.00218 3.13890 -0.00369 3.13819 -0.11275 1.91663 -2.22466 3.02849 -1.22531 0.91658 -0.00008 -3.14121 1.06231 -3.13636 -1.05351 -2.07985 0.00467 2.08752 0.00238 0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00007 0.00002 -0.00009 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 -0.00002 0.00004 -0.00000 -0.00000 0.00000 0.00013 -0.00011 -0.00008 -0.00000 0.00004 -0.00002 -0.00015 -0.00017 -0.00014 0.00002 -0.00011 0.00009 0.00006 -0.00006 0.00001 -0.00023 0.00004 0.00020 0.00024 -0.00015 -0.00005 0.00001 0.00005 0.00001 0.00000 -0.00002 0.00013 0.00032 0.00016 -0.00022 -0.00017 -0.00021 0.00012 0.00003 0.00018 0.00008 -0.00021 -0.00020 -0.00026 -0.00024 -0.00004 0.00005 0.00006 0.00004 0.00007 -0.00005 -0.00007 -0.00004 0.00024 0.00023 -0.00024 -0.00023 -0.00021 -0.00022 -0.00022 -0.00019 -0.00012 0.00005 -0.00009 -0.00000 0.00008 -0.00003 0.00003 0.00011 -0.00008 -0.00002 -0.00000 0.00001 0.00014 0.00016 0.00014 0.00003 0.00010 -0.00013 -0.00002 -0.00003 0.00005 0.00025 -0.00008 -0.00017 -0.00027 0.00017 -0.00001 -0.00003 -0.00000 0.00000 0.00000 0.00003 -0.00016 -0.00037 -0.00015 0.00022 0.00023 0.00023 0.00003 -0.00001 -0.00011 -0.00015 0.00013 -0.00017 0.00026 -0.00004 -0.00008 -0.00004 -0.00028 -0.00029 -0.00027 -0.00033 -0.00034 -0.00032 -0.00031 -0.00004 -0.00036 -0.00041 -0.00045 -0.00069 -0.00074 -0.00077 0.00024 0.00002 -0.00005 -0.00000 0.00008 -0.00003 0.00016 -0.00000 -0.00016 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00004 -0.00009 0.00006 0.00001 -0.00004 0.00003 -0.00003 0.00002 -0.00006 -0.00001 0.00004 0.00001 0.00000 0.00001 -0.00004 -0.00005 0.00001 0.00000 0.00006 0.00001 0.00016 0.00002 0.00007 -0.00007 -0.00008 -0.00036 0.00000 -0.00028 -0.00012 0.00001 -0.00022 -0.00025 -0.00021 -0.00038 -0.00040 -0.00037 -0.00008 0.00018 -0.00060 -0.00064 -0.00065 -0.00091 -0.00096 -0.00097 0.00012 2.03591 2.60364 2.55479 2.59114 3.05854 2.52800 2.73059 2.45894 2.75175 2.73336 2.32427 2.06312 2.05749 2.06301 2.29651 2.13658 1.85010 1.84949 2.24120 2.19249 1.92312 2.25264 2.10742 1.87559 1.92646 1.87520 1.92033 1.97410 1.86934 1.91170 1.91001 1.92831 1.87919 1.92715 1.90962 1.91039 1.90882 -3.13956 0.00161 0.00353 -3.13849 3.14074 -0.00166 -0.00217 3.13861 -0.00381 3.13820 -0.11297 1.91639 -2.22486 3.02811 -1.22572 0.91622 -0.00016 -3.14102 1.06171 -3.13700 -1.05416 -2.08076 0.00371 2.08655 0.00250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000017 0.001614 0.000398 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.577297e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 3 3 4 4 5 7 7 7 11 11 11 2 3 4 6 7 5 11 6 8 9 10 12 13 14 1.0773 1.3778 1.3519 1.3711 1.6185 1.3377 1.445 1.3013 1.4562 1.4464 1.23 1.0918 1.0888 1.0917 -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 = 0.0|-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 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 6 1 1 5 4 3 3 3 3 8 8 9 4 4 4 12 12 13 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 3 4 4 6 7 7 5 11 11 6 5 8 9 10 9 10 10 12 13 14 13 14 14 131.5775 122.4171 106.0053 105.9662 128.4166 125.6172 110.1862 129.0692 120.7446 107.4651 110.3768 107.4443 110.0278 113.1054 107.1047 109.5322 109.4348 110.4862 107.6725 110.4172 109.4129 109.4538 109.3665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 11 1 1 1 5 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 11 11 11 11 11 11 6 7 6 7 5 11 5 11 5 5 8 9 10 8 9 10 6 6 12 13 14 12 13 14 -179.8923 0.0906 0.1985 -179.8186 179.9557 -0.074 -0.1248 179.8456 -0.2116 179.8049 -6.4603 109.815 -127.4634 173.5195 -70.2052 52.5164 -0.0047 -179.9779 60.8657 -179.7 -60.3617 -119.1667 0.2676 119.6059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 9 No pseudopotential on this center. 9 9 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 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 0 126.86000639999999 AuxInfo=1/0/N:11,1,3,7,8,9,6,5,4/E:(5,6)/CRV:2.3,3.3,4.4,7.2,8.2/rA:14nC3HC3NN2N2B4FFHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s7;s7;s7;s4;s11;s11;s11;/rC:2.8756,1.7582,1.0158;3.257,2.3979,1.7934;3.0638,.4194,.7555;2.0466,2.2002,.0431;1.7217,1.2107,-.7951;2.3301,.1429,-.3722;3.9597,-.6491,1.5785;4.6798,.087,2.607;3.1022,-1.5969,2.2538;4.7603,-1.2531,.8671;1.5073,3.5491,-.1822;2.3142,4.2349,-.3353;.8768,3.5413,-1.0467;.9382,3.8528,.6715; 0.000000 1.076693 0.000000 1.376789 2.242565 0.000000 1.352369 2.137179 2.171090 0.000000 2.216062 3.235279 2.198152 1.336951 0.000000 2.198567 3.261047 1.373547 2.117960 1.299712 0.000000 2.699436 3.134409 1.619166 3.759827 3.755227 2.662385 0.000000 2.929166 2.833220 2.479947 4.239516 4.646280 3.794779 1.455405 0.000000 3.583349 4.024250 2.512300 4.518806 4.368528 3.243285 1.445524 2.334319 0.000000 3.555579 4.055629 2.384951 4.468660 4.250491 3.064427 1.229619 2.197619 2.188733 0.000000 2.552406 2.879110 3.618942 1.470000 2.426865 3.509326 5.170977 5.461750 5.912551 5.894410 0.000000 2.876560 2.965513 4.038501 2.086720 3.115795 4.092197 5.497593 5.608779 6.429107 6.127561 1.070000 0.000000 3.380621 3.877918 4.216272 2.086720 2.491750 3.757160 5.827114 6.304338 6.499710 6.459904 1.070000 1.747303 0.000000 2.873940 2.958366 4.038981 2.086720 3.121796 4.097620 5.497201 5.650434 6.073326 6.380998 1.070000 1.747303 1.747303 0.000000 3.8236251 0.9398283 0.8070319 -10.28481 -10.25400 -10.20854 -6.78533 -1.15934 -1.14109 -1.13184 -0.95240 -0.83541 -0.78543 -0.65313 -0.61997 -0.56773 -0.53269 -0.52410 -0.47592 -0.46758 -0.45886 -0.44290 -0.43619 -0.42867 -0.37797 -0.37040 -0.35235 -0.33650 -0.30702 -0.28925 -0.27480 -0.25932 0.07317 0.10062 0.10101 0.11908 0.12406 0.13252 0.13781 0.14005 0.15004 0.16177 0.17057 0.17794 0.19040 0.19414 0.19619 0.20700 0.22422 0.22862 0.23667 0.24299 0.24976 0.25337 0.27625 0.28136 0.28544 0.29444 0.30424 0.31462 0.31973 0.33547 0.34788 0.35554 0.37186 0.37706 0.37951 0.38411 0.38508 0.39553 0.40258 0.41535 0.43060 0.43281 0.44090 0.45490 0.45891 0.47055 0.48334 0.49675 0.50382 0.51300 0.52771 0.54268 0.55651 0.57291 0.58660 0.60245 0.62606 0.63487 0.63824 0.67088 0.67878 0.70574 0.71730 0.73691 0.75514 0.76717 0.77458 0.78940 0.80064 0.81852 0.82954 0.89431 0.90031 0.94801 0.96310 0.96664 0.97093 0.98376 1.00899 1.04605 1.05331 1.09173 1.09917 1.11057 1.12870 1.17180 1.18706 1.22310 1.25642 1.31256 1.32278 1.38887 1.40966 1.43063 1.44234 1.45830 1.49928 1.51654 1.55222 1.56723 1.57511 1.58230 1.59740 1.61385 1.62118 1.66148 1.67346 1.68609 1.71909 1.72574 1.73324 1.76238 1.80938 1.86826 1.88181 1.89509 1.91041 1.96559 1.99991 2.01668 2.06378 2.09256 2.16165 2.18032 2.19966 2.22983 2.25345 2.26722 2.27762 2.31076 2.32993 2.42224 2.45052 2.46541 2.51332 2.57698 2.60842 2.63886 2.64057 2.66051 2.71893 2.73903 2.75045 2.80527 2.83178 2.83936 2.86884 2.90537 2.92866 2.95314 2.97067 3.03102 3.09059 3.11725 3.17334 3.23503 3.28751 3.33929 3.57858 3.67155 3.78721 3.82077 3.86533 3.96865 3.98946 4.01692 4.02523 4.05484 4.06319 4.07795 4.10750 4.15218 4.19767 4.20368 4.26611 4.26927 4.34368 4.36086 4.66285 4.75881 4.81893 4.99695 5.15654 5.81645 6.53335 6.59766 6.60918 6.63287 6.66374 6.76355 14.80991 23.97156 24.14386 24.34017 35.60346 35.71123 35.83202 67.08836 67.10214 30 31 32 33 34 35 36 37 38 39 O|O|O|O|O|V|V|V|V|V -0.33650 -0.30702 -0.28925 -0.27480 -0.25932 0.07317 0.10062 0.10101 0.11908 0.12406 -0.01330 -0.00243 0.00656 0.01230 0.00771 -0.00698 0.00684 0.00244 -0.01009 0.00360 -0.02172 -0.00397 0.01072 0.02003 0.01249 -0.01152 0.01071 0.00378 -0.01684 0.00604 -0.00540 -0.08021 -0.01034 -0.08331 0.07835 0.00075 0.00128 -0.03766 0.00213 -0.00561 -0.03114 -0.02913 0.05588 0.02565 0.05220 0.01058 -0.00807 -0.01484 0.00390 -0.01497 -0.02468 0.05612 -0.01838 0.05817 -0.05599 0.00612 -0.03184 0.01430 0.01180 -0.00879 0.06640 0.01171 -0.03418 -0.05924 -0.03615 0.04073 -0.02142 -0.00743 0.05832 -0.02552 -0.01235 -0.13054 -0.01251 -0.13109 0.12692 0.00424 -0.00490 -0.05518 -0.00163 -0.00075 -0.04393 -0.04598 0.08233 0.03144 0.07665 0.00173 -0.00036 -0.01665 0.00396 -0.02507 -0.04107 0.09089 -0.02706 0.09437 -0.08933 0.00714 -0.04985 0.01894 0.01368 0.00042 0.12274 0.02445 -0.06392 -0.10045 -0.06217 0.03150 -0.15571 -0.01583 0.39784 0.15559 -0.01165 -0.10823 -0.01710 -0.13198 0.13031 0.00189 0.06582 -0.12340 -0.10850 -0.06050 -0.03620 -0.03877 0.08051 0.02748 0.08230 0.12376 -0.15845 -0.14109 -0.13442 -0.18484 -0.03968 0.07297 -0.03127 0.08978 -0.10032 0.05381 -0.08477 0.06193 -0.19351 -0.14905 0.31377 0.00476 0.08413 0.16400 0.14053 0.09639 -2.20848 0.66531 9.80033 25.14754 -0.00666 -0.04840 -0.03630 -0.05028 -0.00995 0.37992 -1.12284 -0.42901 -0.42563 -1.57175 -0.07470 -0.01170 -0.01726 -0.01269 0.01451 0.98354 -2.18896 -1.24643 -0.15040 -8.40391 -0.04246 0.01807 -0.07109 -0.01906 -0.04723 0.92859 -2.39472 -1.25448 -0.69980 -5.54133 0.00126 -0.01420 -0.00214 -0.00423 -0.00011 0.00005 -0.00348 0.00622 -0.00293 0.00128 -0.00145 0.00300 -0.00185 0.00416 -0.00210 0.00027 -0.00081 -0.00328 0.00148 0.00592 0.00265 0.01230 0.00628 -0.01385 0.00218 -0.00084 0.00181 0.00087 -0.00432 0.00491 -0.00489 0.01293 -0.00595 -0.00297 0.00624 0.00027 -0.00001 -0.00339 -0.00115 -0.00131 0.00512 -0.00550 -0.00028 0.00283 -0.01507 -0.00079 0.00280 -0.00274 -0.00623 -0.00036 -0.01655 -0.00068 0.01080 0.00494 0.00261 0.00461 -0.00429 -0.00140 -0.00033 0.00326 -0.02848 -0.00182 0.01983 0.01026 0.00501 0.02639 -0.02200 -0.01014 0.05275 -0.02297 -0.00118 0.00467 0.02939 0.00148 0.00041 -0.32112 0.46309 0.22766 -0.07178 0.74907 0.01946 0.00728 0.04534 0.01422 0.01120 -1.59537 5.58796 2.43824 -1.45769 6.88229 0.00176 -0.00660 -0.00031 -0.00871 0.00562 -0.00131 0.00488 -0.00669 -0.00454 0.00234 -0.00002 -0.00203 0.00312 -0.00055 0.00265 -0.00482 0.00759 0.00107 -0.00756 0.00411 0.00202 0.00549 -0.00147 0.00192 -0.00720 -0.00354 0.00302 0.00719 -0.00788 0.00605 0.01164 0.00396 -0.01472 -0.02538 -0.01713 0.00054 -0.00099 -0.00034 -0.00204 -0.00053 0.01864 0.00636 -0.02374 -0.04101 -0.02777 0.00058 -0.00197 -0.00074 -0.00351 -0.00074 -0.07268 0.01477 -0.03947 -0.03572 0.12670 0.00050 -0.01000 0.01930 0.00442 0.00640 0.05845 0.02351 -0.02688 -0.10334 -0.02767 -0.00519 -0.00143 0.00684 0.00191 0.00782 -0.03395 -0.03225 -0.09063 0.08686 -0.03953 -0.00215 0.00444 -0.01597 -0.00500 -0.00258 -0.04647 -0.01661 0.07289 0.11408 0.07712 0.00726 0.01310 0.00658 0.01509 0.00146 -0.10945 0.02427 -0.06235 -0.06820 0.19962 -0.00352 -0.01889 0.03267 0.00191 0.00925 0.08168 0.03464 -0.04131 -0.15546 -0.03811 0.00035 0.00343 0.01533 0.01235 0.02119 -0.04730 -0.04835 -0.14440 0.13377 -0.06747 -0.00757 0.00861 -0.02212 -0.01097 0.00164 -0.08473 -0.03248 0.11192 0.19541 0.13629 0.00808 -0.13835 -0.08509 -0.09636 -0.06617 -0.06164 0.03565 -0.05116 -0.04721 0.17818 0.06041 -0.00321 0.05295 0.19226 0.08855 0.02331 0.02573 0.02034 -0.10010 -0.01196 -0.05007 -0.11833 -0.06657 -0.26723 -0.21098 -0.01451 -0.05475 -0.09866 0.13761 -0.05358 0.07479 -0.01712 -0.10625 0.12081 -0.03897 -0.24418 -0.00036 -0.02949 -0.10264 0.01340 0.98619 -2.29754 -1.36115 -0.25938 -20.41687 0.04497 0.05738 0.02443 0.03376 0.07895 -0.02454 0.88399 0.66726 2.15483 4.01129 -0.12724 0.01503 -0.00323 -0.07222 -0.09426 -0.18123 -1.21829 -1.38406 -5.07940 -12.19417 0.03147 -0.02687 0.03166 0.01922 -0.00281 -0.12793 0.85693 0.22416 0.81653 0.53294 -0.00077 0.01853 0.00787 0.00296 0.01012 -0.00007 -0.00456 0.00821 -0.00213 -0.00221 0.00164 -0.00857 0.01405 0.00293 0.00247 0.00000 -0.00074 -0.00512 0.00254 0.00306 0.00600 0.00338 -0.01429 0.00007 -0.01428 0.00043 -0.00393 0.00106 0.00229 -0.00011 -0.00368 -0.00544 0.01236 0.01247 -0.00607 -0.00056 0.00196 -0.00099 -0.00022 0.00193 0.00665 -0.01151 -0.00523 -0.00841 0.01108 -0.00007 0.00167 -0.00697 -0.00083 -0.00140 0.00758 0.00175 0.02109 -0.00147 -0.00265 0.00314 0.00211 0.00062 -0.00460 -0.00299 0.01239 0.00287 0.03467 -0.00240 -0.00437 0.00530 0.00371 0.00109 -0.00790 -0.00507 0.03006 -0.13334 0.01982 0.04464 -0.04411 0.00608 -0.01664 0.05090 -0.00692 0.00002 0.01470 -0.03382 0.06284 0.01207 -0.01731 -0.01003 -0.01469 0.01080 0.01467 -0.00552 -0.00833 0.09535 0.05595 -0.00213 0.04728 0.00328 0.01701 -0.03513 -0.00246 0.00368 -0.03877 -0.00913 -0.11224 0.00773 0.01438 -0.01796 -0.01773 -0.00522 0.03253 0.02007 0.04809 -0.20637 0.02999 0.06874 -0.06901 0.00792 -0.01940 0.07723 -0.01057 -0.00315 0.02388 -0.05218 0.10271 0.01881 -0.02770 -0.01355 -0.01811 0.01685 0.01852 -0.00783 -0.01095 0.14821 0.08802 -0.00487 0.07300 0.00389 0.03390 -0.04913 -0.00528 0.00225 -0.06388 -0.01427 -0.19814 -0.00144 0.01351 -0.05003 0.01390 0.00086 -0.04244 -0.02595 0.02359 -0.21398 0.03949 0.07836 -0.07619 0.05268 -0.06166 0.12031 -0.08122 0.02858 0.03884 -0.05275 0.09302 0.02566 -0.02070 -0.10135 -0.08392 0.01909 0.10198 0.00385 -0.03682 0.14930 0.09766 0.00339 0.08201 0.03073 -0.00240 -0.10542 -0.06907 0.05001 -0.02145 -0.01757 -0.25531 -0.00850 0.03693 -1.08583 -2.90596 -1.40611 -1.27059 -2.65712 -0.02265 -0.03764 -0.00060 0.02694 -0.03626 0.36108 1.26292 0.54857 -0.10770 -0.15079 0.01498 0.00283 0.06090 -0.01883 -0.02954 -1.78324 0.19332 0.15598 0.98668 0.31547 -0.03569 0.01664 0.03133 -0.01064 0.00900 -0.20650 1.85325 0.78450 0.32629 0.08649 0.00607 0.01106 0.00087 0.01333 -0.01456 0.00060 -0.00011 -0.00016 0.00419 0.00032 0.00445 -0.00326 0.00545 -0.00649 0.00580 0.00305 0.00023 0.00199 0.00377 -0.00040 -0.00279 -0.00337 -0.00054 0.00264 0.00281 0.00078 -0.00101 -0.00628 0.00111 0.00095 0.00770 -0.00563 0.00320 -0.00648 0.00595 -0.00121 0.00263 -0.00327 0.00158 -0.00197 -0.00057 -0.00155 0.00085 -0.00359 0.00746 -0.00066 -0.00458 0.00557 0.00005 -0.00178 -0.01411 -0.00154 -0.03811 -0.00730 -0.00250 -0.00564 -0.00149 -0.00072 -0.00622 0.00114 -0.02281 -0.00248 -0.06188 -0.01195 -0.00413 -0.00922 -0.00226 -0.00115 -0.01096 0.00196 -0.07223 0.05629 -0.06356 0.09641 -0.06800 -0.00485 0.01273 -0.05280 -0.00382 0.00743 0.04776 0.02471 -0.02990 -0.00280 -0.03621 0.00547 0.00264 -0.01516 0.00041 0.00719 -0.09803 -0.06018 -0.07118 -0.04142 0.07300 -0.00377 -0.02608 0.03033 -0.01830 -0.00561 0.05894 0.00603 0.17717 0.03852 0.01477 0.02842 0.00285 0.00251 0.04992 -0.00926 -0.10879 0.08616 -0.08946 0.15050 -0.10522 -0.00569 0.01732 -0.08481 -0.01221 0.01368 0.07187 0.03747 -0.05092 -0.00422 -0.05570 0.00551 0.00159 -0.02457 0.00551 0.00674 -0.14844 -0.09172 -0.09968 -0.06229 0.11389 -0.00433 -0.04581 0.04557 -0.03557 -0.00761 0.10131 0.01129 0.34470 0.07548 0.02908 0.04959 0.00338 0.00154 -0.05506 0.05658 -0.08577 0.09309 -0.07702 0.14630 -0.10366 -0.02796 0.02821 -0.09424 0.04201 0.01225 0.06080 0.03934 0.00690 0.00833 -0.05195 0.03909 0.00159 -0.02889 -0.05147 0.06320 -0.11738 -0.09119 -0.06120 -0.05813 0.11186 -0.02199 -0.04660 0.06379 0.01515 0.00660 -0.01970 0.02288 0.33807 -0.03933 -0.06850 -1.81170 0.70575 0.49903 -0.02519 -3.05227 -0.01434 0.02090 0.00015 0.00754 -0.01693 -0.20272 -0.33072 -0.35589 -0.13623 -0.29282 0.00921 0.00329 0.02816 0.00963 -0.01490 -0.10771 1.76693 0.75134 1.51604 1.33100 -0.02031 -0.01504 0.01290 -0.01572 0.00022 -0.31445 0.05240 0.29128 0.27675 -0.05250 -0.00573 -0.00355 0.00346 -0.00623 0.00964 0.00007 -0.00027 -0.00140 -0.00289 -0.00022 -0.00944 -0.00389 0.00022 0.00691 -0.00299 -0.00034 -0.00138 0.00002 -0.00058 0.00199 0.00223 0.01476 -0.01772 -0.00462 0.00161 0.00113 0.00023 0.00009 -0.00012 0.00140 -0.00338 0.01274 0.01112 0.00641 0.00010 -0.00033 -0.00048 -0.00016 -0.00471 -0.00293 0.00677 -0.01717 -0.00666 0.00237 -0.00814 0.00082 -0.00026 0.00054 -0.00087 0.00089 -0.01120 -0.00120 0.04164 0.01526 0.00643 0.00033 0.00145 0.00006 -0.00544 -0.00579 -0.01815 -0.00195 0.06761 0.02484 0.01049 0.00056 0.00231 0.00007 -0.00918 -0.00968 0.01761 0.14203 0.04835 -0.01256 0.02768 0.00390 -0.01505 0.03362 -0.00746 -0.01125 -0.07822 0.03372 0.15171 0.05035 0.03011 -0.00596 -0.00852 0.00683 -0.01083 -0.01612 0.02977 -0.09240 0.13213 0.02216 -0.02263 0.00242 0.00621 -0.02693 0.00337 0.00037 0.04915 0.00549 -0.19317 -0.07083 -0.02957 -0.00275 -0.00654 0.00011 0.03303 0.03372 0.02635 0.22043 0.07338 -0.01949 0.04232 0.00566 -0.02147 0.05298 -0.01646 -0.02153 -0.11799 0.05267 0.22121 0.07224 0.04362 -0.00657 -0.01652 0.00925 -0.01496 -0.02244 0.04596 -0.14369 0.19705 0.03178 -0.03590 0.00465 0.01047 -0.04167 0.00086 -0.00234 0.09447 0.00734 -0.32403 -0.11662 -0.05482 0.04675 -0.01680 -0.01176 0.04718 0.05329 0.00219 0.19276 0.05524 -0.00929 0.05179 0.00865 -0.03464 0.05215 0.03007 -0.00785 -0.07574 0.05120 0.18791 0.05298 0.03537 -0.00011 0.00156 0.01854 -0.01578 -0.01926 0.02336 -0.13251 0.15779 0.04358 -0.03031 0.00847 0.01104 -0.05264 0.06125 0.01825 0.11177 0.00457 -0.20345 0.00630 -0.01102 0.38187 2.05664 0.58767 2.26770 2.99516 -0.01487 0.01289 0.01310 -0.00683 -0.01436 -0.08712 -0.62158 -0.21971 -1.08561 -1.49915 0.02689 -0.00091 -0.00019 0.03033 0.02335 0.17313 0.42064 0.23749 1.25217 1.77101 -0.00299 -0.00254 0.02338 0.00126 0.00175 -0.05165 -0.60099 -0.49895 -0.86723 -1.19056 0.01159 -0.00291 0.00188 0.00811 -0.01405 0.00016 0.00378 -0.00576 0.00140 0.00121 0.00159 0.00514 0.00918 -0.00108 0.00551 0.00124 -0.00008 0.00259 0.00325 0.00094 0.00352 -0.00939 0.01218 -0.00862 0.00007 -0.00037 -0.00131 0.00263 -0.00137 0.00092 0.00915 -0.00614 -0.00414 -0.01079 0.00703 0.00003 -0.00066 0.00528 0.00145 0.00062 0.00722 0.01722 0.00274 -0.00366 -0.00257 -0.00058 0.00076 -0.00037 -0.00134 0.00081 0.02699 0.00392 -0.00478 0.00073 0.00937 -0.00005 -0.00067 -0.00082 -0.00371 -0.00685 0.04031 0.00591 -0.00734 0.00114 0.01426 0.00005 -0.00127 -0.00148 -0.00635 -0.01145 -0.00588 0.00404 0.01594 -0.06875 -0.06848 -0.00018 -0.00157 0.00312 0.01408 0.01931 -0.01409 -0.00703 -0.01156 0.06310 0.06116 -0.00113 0.00276 0.00100 -0.01101 -0.00295 0.08748 0.01110 -0.01159 0.00674 0.02415 -0.00266 0.00413 -0.00199 -0.01828 -0.01093 -0.10010 -0.01660 0.02094 0.00168 -0.03329 0.00301 0.00457 0.00360 0.05912 0.05582 -0.00441 0.00666 0.01926 -0.09672 -0.09352 0.00232 0.00728 0.00585 0.02942 0.04408 -0.02232 -0.00960 -0.01677 0.08674 0.08351 -0.00735 0.00881 -0.00107 -0.02274 -0.00978 0.12457 0.01490 -0.01899 0.00497 0.03046 -0.00131 0.01947 -0.00240 -0.04387 -0.02920 -0.16730 0.01616 0.08100 -0.05226 -0.05984 -0.18154 -0.07939 0.03412 -0.50463 -0.03433 0.01141 -0.02955 0.00182 -0.01763 -0.06674 0.05137 -0.09262 -0.05477 0.13160 0.02674 -0.02329 -0.00917 0.01187 0.02287 0.03054 -0.06849 -0.06867 0.05083 -0.31639 -0.08874 0.03815 0.04299 0.00258 -0.00413 0.04849 -0.03190 -0.01593 0.13000 0.30969 0.49631 -0.03244 0.00102 -0.05682 0.01852 -0.05112 -0.08619 -0.43418 -2.47338 -6.47857 -8.77199 0.01913 -0.00726 -0.00899 0.02181 0.01664 -0.00466 0.36431 -0.35026 0.44038 0.91300 -0.01399 -0.00367 0.00062 -0.02068 -0.01235 0.08025 -0.28126 0.06774 -0.28092 -0.11650 -0.01761 0.00275 0.00995 -0.00137 0.01438 0.06257 -0.09339 0.78138 1.31677 2.26951 -0.01566 -0.00012 0.00569 -0.00777 0.00189 0.00152 -0.00208 -0.00059 0.00166 -0.00020 0.00558 -0.00276 -0.00420 0.02651 0.02056 0.00029 0.00273 0.00069 -0.00512 0.00415 0.01142 0.00199 0.00485 -0.01596 -0.02677 0.00168 -0.00105 -0.00164 0.00454 0.00661 -0.00365 0.00011 0.00414 -0.00070 -0.01001 0.00104 -0.00008 -0.00334 0.00006 -0.00304 0.04252 0.01003 0.00179 -0.01159 0.01494 0.00002 0.00008 0.00380 0.00157 0.00507 -0.00278 -0.00069 -0.00053 -0.00066 -0.00157 -0.00113 0.00333 0.00066 -0.00508 0.00314 -0.00467 -0.00116 -0.00087 -0.00109 -0.00263 -0.00190 0.00560 0.00109 -0.00850 0.00538 0.00746 -0.00698 -0.03557 0.07301 0.04624 -0.00051 -0.00285 0.00457 -0.00090 -0.00225 0.03005 0.00401 0.02860 -0.04667 -0.06175 0.00239 -0.00689 -0.00149 0.00676 -0.00488 -0.14894 -0.01491 -0.00136 -0.01998 -0.00810 0.00002 -0.00210 -0.00497 0.00787 0.00239 0.01636 0.00402 0.00249 0.00360 0.00903 0.00675 -0.01942 -0.00348 0.02879 -0.02111 0.01011 -0.01022 -0.05117 0.10515 0.06600 -0.00048 -0.00658 0.00806 0.00277 -0.00296 0.04226 0.00552 0.04091 -0.06689 -0.08907 0.00482 -0.01060 -0.00241 0.01298 -0.00668 -0.21540 -0.02166 -0.00191 -0.02909 -0.01184 0.00043 -0.00455 -0.00949 0.01458 -0.00034 0.01068 0.00311 0.00540 0.00519 0.00960 0.00701 -0.02491 -0.00706 0.04802 0.00045 0.01311 -0.00852 -0.04871 0.09801 0.06479 -0.00251 0.00941 0.00206 -0.02394 0.00076 0.04548 0.00661 0.04005 -0.06511 -0.08416 -0.00308 -0.00431 -0.00031 -0.00889 -0.00503 -0.18937 -0.01857 -0.00298 -0.02657 -0.00993 -0.00270 0.00778 0.00442 -0.00965 0.02711 0.02122 -0.01380 -0.03217 0.01535 -0.00112 0.06989 0.00745 -0.12153 -0.12631 -0.54758 0.00089 0.00654 -0.00575 0.02683 0.03060 -0.01993 -0.07197 0.06066 0.09533 0.07849 0.00984 0.00535 0.01490 -0.01934 -0.02649 0.00957 -0.01055 0.02180 0.10758 0.12052 -0.05477 -0.00709 0.01051 -0.01129 -0.00978 -0.01077 -0.07022 -0.02823 0.08436 -0.00023 0.00212 0.00011 0.00026 0.00028 -0.00006 0.00006 -0.00019 0.00024 0.00046 0.00040 0.00205 0.00021 0.00020 0.00057 0.00095 0.00001 -0.00014 -0.00012 0.00001 -0.00023 0.00157 0.00030 -0.00000 -0.00014 -0.00049 -0.00008 0.00016 0.00033 0.00024 0.00063 0.00014 0.00009 0.00049 0.00012 -0.00003 0.00005 -0.00012 -0.00007 -0.00036 -0.00066 0.00056 0.00012 0.00014 -0.00013 0.00077 -0.00004 0.00022 -0.00015 -0.00021 -0.00022 -0.00239 -0.00115 0.00001 0.00100 -0.00330 -0.00037 0.00098 -0.00020 -0.00443 -0.00345 -0.00402 -0.00194 0.00001 0.00167 -0.00551 -0.00060 0.00175 -0.00024 -0.00719 -0.00545 0.03020 -0.01762 -0.02143 0.08280 0.05149 -0.00105 -0.00008 0.00075 -0.00772 -0.00951 0.01360 0.02036 0.01531 -0.08928 -0.02693 0.00126 -0.00391 0.00049 0.00160 -0.00557 -0.11868 -0.02777 0.00800 0.01081 -0.04177 0.00218 -0.00171 -0.00639 0.00738 -0.00309 0.01397 0.00719 0.00007 -0.00555 0.01866 0.00172 -0.00850 -0.00112 0.01925 0.01117 0.04478 -0.02545 -0.03097 0.11890 0.07449 -0.00187 -0.00096 0.00206 -0.01025 -0.01388 0.02055 0.02996 0.02187 -0.12848 -0.03819 0.00155 -0.00521 0.00083 -0.00241 -0.01198 -0.17143 -0.04045 0.01154 0.01525 -0.06027 0.00314 -0.00233 -0.01167 0.01238 -0.00297 0.01074 0.00185 -0.00099 -0.00392 0.01882 0.00613 0.01750 0.01996 0.09017 0.10500 0.03307 -0.02458 -0.02869 0.11611 0.06595 0.00113 0.00324 -0.00457 -0.01069 -0.00961 0.01289 0.02324 0.02049 -0.11968 -0.04002 0.00490 -0.00756 -0.00078 0.03237 0.01683 -0.15106 -0.03437 0.01078 0.01545 -0.05513 0.00202 -0.00314 0.00159 -0.00311 -0.01816 0.00599 -0.03250 -0.01292 0.02109 -0.02363 0.03944 -0.23788 -0.20987 -0.46910 -0.81660 0.00850 -0.01662 -0.01080 0.03558 0.02413 -0.00330 -0.03983 0.00852 -0.05611 -0.11864 0.00487 0.00057 0.00004 -0.02720 -0.02346 0.02324 -0.04740 -0.04961 -0.16734 -0.26252 -0.04105 -0.00864 0.00356 -0.00254 -0.01609 0.00363 0.02943 -0.03821 0.11863 0.12986 0.00003 0.00019 0.00011 -0.00031 0.00007 0.00007 -0.00003 0.00012 0.00029 0.00041 -0.00182 -0.00037 -0.00003 0.00047 0.00015 -0.00002 0.00016 -0.00025 -0.00044 -0.00031 -0.00195 -0.00043 0.00011 -0.00013 -0.00102 -0.00007 0.00003 0.00021 -0.00020 -0.00003 0.00019 -0.00047 -0.00015 0.00060 -0.00076 -0.00001 -0.00008 0.00009 0.00050 0.00052 0.00170 0.00024 -0.00020 -0.00028 0.00084 0.00006 -0.00010 -0.00004 0.00008 0.00007 -0.07772 -0.00481 0.02771 -0.08627 -0.11358 0.00104 -0.00403 -0.00342 0.01495 0.00987 -0.11375 -0.00166 0.04339 -0.14247 -0.17929 0.00437 0.01190 0.01132 0.04352 0.05374 -0.10603 0.01079 0.04019 -0.14718 -0.17397 -0.03492 -0.12638 -0.05686 -0.18994 -0.34016 -0.04437 -0.00912 0.03924 -0.06531 -0.04900 0.05549 -0.52630 1.38252 1.09818 1.40727 0.00430 -0.00013 -0.00114 0.00340 0.00403 -0.00013 0.00036 -0.00122 -0.00252 -0.00283 -0.00394 0.00026 0.00069 -0.00230 -0.00218 0.00038 0.00054 0.00107 0.00365 0.00432 -0.00103 0.00006 0.00193 -0.00568 -0.00500 -0.00003 0.00074 -0.00064 0.00062 0.00172 0.00282 0.00008 -0.00030 0.00069 0.00078 -0.02089 -0.00397 -0.00129 0.00298 -0.00145 0.00470 0.00014 -0.00047 0.00113 0.00128 -0.03333 -0.00613 -0.00196 0.00485 -0.00235 -0.00297 0.03981 0.00436 -0.01158 0.00468 -0.00381 -0.02659 0.02546 -0.01529 0.00906 0.00932 0.01020 -0.01889 -0.00009 0.00613 0.02030 -0.01422 0.00391 -0.00078 0.00710 0.01844 -0.02561 -0.00186 -0.00365 -0.01143 0.00169 -0.01436 -0.03205 -0.01543 0.02082 -0.01468 -0.00033 -0.00006 -0.00427 -0.00401 0.08067 0.00573 0.00080 -0.00886 0.00262 -0.00493 0.05492 0.00768 -0.01639 0.00568 -0.00992 -0.06394 0.06265 -0.03254 0.01639 0.01857 0.01421 -0.02834 0.00047 0.00935 0.04386 -0.01467 0.01823 -0.00933 0.01422 0.02679 -0.03503 -0.00114 -0.00557 -0.01597 0.00091 -0.02551 -0.07531 -0.03222 0.04443 -0.04176 -0.00449 0.01591 0.00493 -0.00740 0.65851 0.23631 0.08395 -0.15741 0.09657 -0.00218 0.05011 0.00661 -0.00639 -0.00457 0.07709 0.03924 -0.03534 -0.01807 0.02642 0.01731 0.01356 -0.03775 -0.00067 0.00778 -0.16405 -0.13250 -0.06210 0.14682 -0.04977 0.02448 -0.03207 -0.00465 -0.01134 -0.00704 0.04692 -0.03651 0.02120 0.00287 -0.01575 -0.03340 -0.01196 -0.04137 -0.01537 -0.02507 9.06168 2.81891 0.88390 -3.61280 0.08736 0.01481 -0.00282 -0.00173 0.00348 -0.02003 0.24992 -1.10433 0.77987 -1.30039 0.87586 0.00437 0.00129 0.01341 0.01020 0.00326 -0.43659 -0.51304 0.18575 0.64375 1.09601 0.01698 0.00305 0.00557 -0.01489 0.00200 0.15771 -0.76870 -1.19570 -1.29730 1.77294 0.00124 -0.00082 0.00179 0.00303 -0.00152 -0.00163 0.00258 0.00054 -0.00412 0.00192 -0.00231 0.00320 0.00485 0.00067 0.00354 0.00031 0.00242 -0.00077 -0.00164 0.00653 0.00345 -0.01145 -0.00355 0.00120 -0.00605 -0.00018 -0.00129 0.00715 -0.00106 0.00007 0.00252 -0.00876 0.00236 0.00316 -0.00201 -0.00245 0.00002 0.00581 -0.00553 -0.00170 -0.00133 0.01532 -0.00179 -0.00566 0.00695 -0.00193 0.00547 -0.00718 -0.00323 -0.00100 -0.00316 0.04731 -0.00899 -0.01372 0.01384 0.00284 -0.00310 -0.00104 -0.00510 -0.00072 -0.00497 0.08133 -0.01806 -0.02865 0.02867 0.01257 0.01791 -0.03367 -0.00577 -0.00847 -0.00452 0.04770 -0.00283 -0.02640 0.04087 -0.37449 -0.10019 0.10560 0.03407 -0.08977 -0.01099 0.02821 -0.01126 -0.01547 0.01794 -2.34732 1.93409 -3.11446 2.34325 -2.35195 0.00023 -0.00299 0.00159 0.00007 -0.00021 -0.00776 0.00343 -0.00337 -0.00100 -0.00224 0.00081 -0.00215 0.00003 0.00123 -0.00067 -0.00360 0.00469 -0.00539 0.00506 -0.00066 0.00120 -0.00122 -0.00004 -0.00045 -0.00064 0.00121 -0.00003 -0.00098 -0.00377 0.00545 -0.01235 -0.00255 0.00861 0.01064 0.00609 -0.00022 0.01233 0.00503 -0.00127 0.00163 -0.01323 -0.00328 0.01615 0.01697 0.01094 0.02331 -0.01659 -0.00747 0.00114 -0.00132 -0.00170 -0.00236 0.01635 0.01308 0.00689 -0.42868 0.07389 0.04723 -0.01959 0.07087 0.02986 0.00330 0.01795 -0.00338 -0.00259 -1.94327 -4.00155 -1.53084 -2.86156 4.18283 -0.00132 0.00304 0.00019 0.00002 0.00074 0.00391 0.00205 0.00354 0.00266 -0.00492 -0.00168 0.00054 -0.00316 0.00045 0.00071 0.00184 -0.00295 -0.00029 0.00290 0.00194 -0.00111 -0.00253 -0.00092 0.00076 0.00008 0.00588 0.00397 -0.00066 0.00528 -0.00554 0.01712 -0.04572 -0.01033 0.00545 -0.01738 0.00280 -0.00324 -0.00185 -0.00327 0.00029 0.02950 -0.07826 -0.02092 0.01199 -0.03480 0.01256 -0.00932 0.03566 -0.00337 -0.00717 0.01665 -0.04657 -0.00849 0.02634 -0.04113 -0.37811 -0.01083 -0.13179 0.06926 -0.05098 0.00306 -0.02918 -0.01272 0.00956 -0.01906 -2.28435 -0.76030 3.63896 1.63856 -2.94086 0.00088 0.00001 -0.00046 -0.00064 -0.00052 0.00415 -0.00050 -0.00310 -0.00433 0.00639 0.00017 0.00114 -0.00035 -0.00048 0.00113 -0.00017 -0.00066 0.00518 0.00291 0.00035 -0.00059 0.00380 0.00137 -0.00013 0.00033 -0.00734 -0.00036 0.00646 -0.00202 -0.00149 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 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 8 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 9 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 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 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|8 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|9 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10437 0.88465 0.19470 0.24173 0.20634 0.75451 0.47168 0.53252 0.47758 0.47447 0.27285 0.21353 0.21628 0.13724 0.02709 0.02789 0.04426 0.01248 0.01222 0.02280 0.01391 0.01344 0.27026 0.48515 0.04440 -0.03085 0.00735 0.00736 0.01109 1.10459 0.88458 0.19052 0.23444 0.19877 0.77188 0.46763 0.53460 0.47625 0.50872 0.27362 0.18707 0.22276 0.10690 0.02148 0.05220 0.08365 0.01721 0.01364 0.01594 0.01407 0.01298 1.09539 0.89602 0.27778 0.24685 0.26425 0.86748 0.63042 0.57882 0.60638 0.60576 0.44786 0.30372 0.35612 -0.26501 -0.05882 -0.06526 -0.07755 0.01218 0.00649 0.01311 0.01002 0.00998 1.09593 0.89549 0.25720 0.21075 0.26662 0.93160 0.58343 0.50814 0.60286 0.78745 0.39217 0.13750 0.34556 -0.06973 0.04369 0.04234 0.04703 0.00849 0.00737 0.01951 0.00941 0.01429 1.09579 0.89556 0.22060 0.27999 0.24789 0.91044 0.51864 0.62529 0.56888 0.79099 0.33519 0.33810 0.33494 0.04021 -0.00161 -0.00395 -0.00678 0.00971 0.00532 0.01047 0.00994 0.01118 1.13246 0.85527 0.15348 0.14903 0.14300 0.61066 0.34360 0.33506 0.32294 0.07991 0.09848 0.08928 0.07045 -0.00089 -0.00172 0.00808 0.00673 0.03199 0.05372 0.05747 0.03359 0.05753 1.07784 0.91689 0.39991 0.39835 0.38193 1.07179 0.79613 0.79347 0.77008 0.88581 0.61083 0.61007 0.57417 -0.06550 0.06369 0.04759 0.04273 0.00041 0.00067 0.00065 0.00024 0.00038 1.07784 0.91688 0.39382 0.38976 0.39641 1.07219 0.78825 0.78187 0.79054 0.88731 0.59158 0.58227 0.61070 -0.09406 0.04462 0.05239 0.04886 0.00027 0.00048 0.00055 0.00041 0.00075 0.26573 0.56211 0.31077 0.00030 0.00408 0.00281 0.00386 1.10429 0.88488 0.22630 0.18523 0.23435 0.73827 0.53387 0.46499 0.54724 0.46270 0.30485 0.16646 0.33611 0.11629 0.00872 0.00031 0.00843 0.01003 0.01124 0.00788 0.01112 0.01823 0.27847 0.48055 0.04226 -0.00824 0.00943 0.00733 0.00575 0.27621 0.46886 0.03894 0.00875 0.00822 0.00341 0.01103 0.27842 0.48026 0.04215 -0.00841 0.00775 0.00438 0.01039 -17.1575 6.6676 -5.8190 19.3054 -122.6724 -46.9235 -76.2415 17.6302 -28.3394 8.6396 -40.7266 35.0223 5.7043 17.6302 -28.3394 8.6396 -753.4065 -75.9442 -167.2898 -147.9955 8.2563 -169.5349 -237.3222 -28.7942 -46.8897 24.6361 -4328.0478 -915.0087 -783.9806 -26.7149 -1089.7426 -82.2852 90.8904 -700.4218 106.6553 -689.2713 -957.6997 -299.5728 92.7448 -184.6028 -20.7346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.86000639999999 AuxInfo=1/0/N:11,1,3,7,8,9,6,5,4/E:(5,6)/CRV:2.3,3.3,4.4,7.2,8.2/rA:14nC3HC3NN2N2B4FFHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s7;s7;s7;s4;s11;s11;s11;/rC:2.871,1.7586,1.005;3.2514,2.3993,1.7831;3.063,.4185,.7486;2.0434,2.2088,.0354;1.7245,1.2127,-.7986;2.3323,.1417,-.3781;3.9569,-.6461,1.5775;4.6809,.095,2.6008;3.0981,-1.5876,2.2617;4.7557,-1.2592,.8712;1.5179,3.5394,-.168;2.3304,4.2508,-.328;.8817,3.512,-1.0512;.9262,3.8512,.6948; 0.000000 1.077345 0.000000 1.377810 2.242587 0.000000 1.351939 2.133076 2.180207 0.000000 2.205722 3.225575 2.194516 1.337675 0.000000 2.194916 3.257694 1.371129 2.127820 1.301299 0.000000 2.699876 3.132768 1.618523 3.766963 3.752933 2.661653 0.000000 2.930865 2.832311 2.480551 4.243356 4.641701 3.793700 1.456177 0.000000 3.581584 4.018449 2.513014 4.525623 4.369601 3.247336 1.446413 2.334851 0.000000 3.560433 4.059400 2.386383 4.481283 4.252797 3.065246 1.229960 2.197925 2.188333 0.000000 2.525489 2.848113 3.600994 1.444966 2.419409 3.500270 5.149142 5.434610 5.889488 5.881266 0.000000 2.877526 2.955159 4.047451 2.093822 3.133420 4.109430 5.500520 5.601206 6.432912 6.138376 1.091757 0.000000 3.355556 3.858348 4.191289 2.056352 2.461897 3.730508 5.801447 6.280707 6.472503 6.439536 1.088784 1.779764 0.000000 2.873569 2.949377 4.043745 2.092926 3.135128 4.109627 5.494497 5.642650 6.062362 6.388392 1.091698 1.782592 1.779206 0.000000 3.8112590 0.9427956 0.8097377 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 1 6 7 7 7 5 9 9 1 6 1 1 1 -0.002258468 -0.000650184 -0.003403438 -0.000089160 0.000473191 -0.000025862 -0.000167098 -0.002560464 -0.001336159 -0.010409530 0.017497842 -0.007646044 0.003332649 0.000482755 0.004905437 0.001938171 -0.004317424 0.000938692 -0.000497005 0.000497388 -0.000688675 0.000249419 0.000094196 0.000340999 -0.000064300 -0.000260393 0.000374581 0.000176653 -0.000200582 0.000089644 0.011575183 -0.021285787 0.007701721 0.011024998 0.009824786 -0.002383872 -0.006648619 -0.003997077 -0.010526622 -0.008162891 0.004401752 0.011659598 0.021285787 0.006586282 8 -506.291879475 PT20418S Mon Mar 1 13:57:15 2021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H C N N N B F F H C H H H -0.356541 0.205241 -0.393490 0.238006 -0.137115 -0.236793 0.369906 -0.378137 -0.333681 -0.149674 -0.381804 0.184443 0.184581 0.185057 -1.00000 -10.28961 -10.25379 -10.20916 -6.78585 -1.15933 -1.14217 -1.13186 -0.95736 -0.83488 -0.78421 -0.65460 -0.62004 -0.56816 -0.53342 -0.52471 -0.47349 -0.46720 -0.45651 -0.44260 -0.43582 -0.42880 -0.37780 -0.37058 -0.35247 -0.33641 -0.30729 -0.29043 -0.27517 -0.25976 0.07318 0.09999 0.10108 0.11900 0.12408 0.13171 0.13780 0.13988 0.14993 0.16174 0.17010 0.17769 0.18991 0.19351 0.19614 0.20713 0.22395 0.22888 0.23623 0.24205 0.24847 0.25313 0.27455 0.28153 0.28310 0.29763 0.30619 0.31453 0.31969 0.33556 0.34861 0.35505 0.37195 0.37640 0.37995 0.38143 0.38586 0.39581 0.40253 0.41772 0.42994 0.43249 0.44090 0.45456 0.45866 0.46994 0.48342 0.49693 0.50361 0.51307 0.52681 0.54302 0.55789 0.57255 0.58584 0.60140 0.62135 0.63285 0.63851 0.67031 0.67980 0.70846 0.71729 0.73650 0.74688 0.76456 0.77337 0.78730 0.80005 0.81776 0.81870 0.89392 0.89910 0.94722 0.96213 0.96654 0.97155 0.98666 1.00895 1.04560 1.05392 1.09148 1.09961 1.11046 1.12857 1.17154 1.18715 1.22318 1.25525 1.31169 1.32205 1.38817 1.41274 1.42825 1.44163 1.45998 1.50027 1.51873 1.55138 1.55510 1.57494 1.58258 1.59816 1.61613 1.62185 1.65933 1.66663 1.68081 1.71536 1.71966 1.73292 1.76177 1.81335 1.86909 1.88239 1.88736 1.91101 1.96544 2.00232 2.01762 2.06333 2.08652 2.15950 2.17853 2.19800 2.22699 2.24339 2.26295 2.27362 2.31066 2.32967 2.41966 2.44175 2.46044 2.50941 2.55817 2.59612 2.62999 2.64563 2.64894 2.70083 2.73247 2.75567 2.80532 2.83362 2.84128 2.87164 2.90513 2.93053 2.95392 2.97040 3.03212 3.09551 3.11743 3.17305 3.23711 3.30267 3.33725 3.57609 3.67729 3.78410 3.82254 3.84246 3.95217 3.97361 4.01677 4.02504 4.05468 4.06258 4.07770 4.10215 4.15162 4.19540 4.20203 4.26573 4.26876 4.34316 4.36157 4.66191 4.75913 4.81860 4.99249 5.17816 5.81595 6.53301 6.59764 6.60908 6.63266 6.66348 6.76316 14.80924 23.97319 24.10075 24.33663 35.60684 35.71247 35.83105 67.08831 67.10190 30 31 32 33 34 35 36 37 38 39 O|O|O|O|O|V|V|V|V|V -0.33641 -0.30729 -0.29043 -0.27517 -0.25976 0.07318 0.09999 0.10108 0.11900 0.12408 -0.01346 -0.00258 0.00653 0.01220 0.00767 -0.00694 0.00127 0.00694 -0.01023 0.00392 -0.02198 -0.00421 0.01067 0.01986 0.01242 -0.01147 0.00202 0.01083 -0.01707 0.00656 -0.00530 -0.07846 -0.01191 -0.08379 0.07984 0.00108 0.03666 -0.01868 0.00213 -0.00467 -0.03252 -0.02886 0.05664 0.02479 0.05242 0.01040 0.00972 -0.01432 0.00416 -0.01513 -0.02545 0.05437 -0.01844 0.05892 -0.05675 0.00637 -0.03103 -0.02016 0.01105 -0.00945 0.06746 0.01250 -0.03394 -0.05874 -0.03589 0.04062 -0.00413 -0.02110 0.05892 -0.02761 -0.01226 -0.12771 -0.01522 -0.13194 0.12938 0.00480 0.05124 -0.03332 -0.00126 0.00059 -0.04587 -0.04550 0.08351 0.03013 0.07703 0.00126 0.01577 -0.00857 0.00427 -0.02519 -0.04231 0.08807 -0.02742 0.09559 -0.09054 0.00751 -0.04578 -0.03319 0.01292 -0.00077 0.12331 0.02513 -0.05885 -0.09839 -0.06282 0.03005 -0.06036 -0.13891 0.40703 0.15062 -0.01152 -0.10519 -0.02005 -0.13296 0.13307 0.00099 0.14584 -0.00779 -0.10945 -0.05612 -0.03760 -0.03780 0.08037 0.02628 0.08285 0.13193 0.04306 -0.20882 -0.14020 -0.18049 -0.04047 0.07047 -0.03251 0.09060 -0.10128 0.05572 -0.10409 -0.04285 -0.20008 -0.14649 0.30914 0.00492 0.10043 0.16659 0.13533 0.09401 -1.42015 -1.42159 10.33643 24.87700 -0.00534 -0.04762 -0.03720 -0.05195 -0.00910 0.39929 -0.17351 -1.16274 -0.46009 -1.54635 -0.07352 -0.01070 -0.01936 -0.01274 0.01644 0.97126 -0.11384 -2.62911 -0.31424 -8.33114 -0.04018 0.01819 -0.07276 -0.01908 -0.04790 0.95054 -0.17623 -2.70488 -0.81940 -5.51085 0.00103 -0.01400 -0.00217 -0.00428 0.00010 -0.00001 -0.00725 0.00016 -0.00278 0.00114 -0.00169 0.00289 -0.00169 0.00427 -0.00209 0.00032 0.00251 -0.00240 0.00165 0.00593 0.00218 0.01245 0.00597 -0.01352 0.00212 -0.00092 0.00034 0.00196 -0.00407 0.00495 -0.00487 0.01299 -0.00600 -0.00266 0.00610 0.00023 0.00308 -0.00171 -0.00104 -0.00125 0.00478 -0.00578 -0.00033 0.00270 -0.01486 -0.00091 0.00366 0.00108 -0.00608 -0.00048 -0.01791 -0.00086 0.01044 0.00506 0.00277 0.00461 -0.00091 -0.00439 -0.00003 0.00306 -0.03057 -0.00220 0.01909 0.01026 0.00520 0.02511 -0.00225 -0.02419 0.05302 -0.02363 -0.00294 0.00434 0.02944 0.00177 0.00042 -0.32221 0.04106 0.51670 -0.05320 0.74159 0.01752 0.00655 0.04517 0.01454 0.01152 -1.61893 0.75062 6.09740 -1.30895 6.83976 0.00177 -0.00639 -0.00040 -0.00871 0.00574 -0.00127 0.00870 0.00076 -0.00444 0.00249 -0.00007 -0.00197 0.00312 -0.00060 0.00266 -0.00482 0.00303 0.00701 -0.00751 0.00430 0.00200 0.00535 -0.00143 0.00199 -0.00724 -0.00352 -0.00500 0.00625 -0.00782 0.00610 0.01137 0.00410 -0.01508 -0.02506 -0.01693 0.00050 -0.00022 -0.00106 -0.00200 -0.00049 0.01821 0.00658 -0.02431 -0.04049 -0.02745 0.00050 -0.00037 -0.00213 -0.00345 -0.00066 -0.07164 0.01631 -0.03979 -0.03425 0.12664 0.00043 -0.02245 0.00109 0.00453 0.00650 0.05895 0.02444 -0.02904 -0.10234 -0.02710 -0.00501 -0.00682 0.00209 0.00160 0.00812 -0.03286 -0.03382 -0.08955 0.08722 -0.03920 -0.00209 0.01644 -0.00448 -0.00521 -0.00230 -0.04525 -0.01719 0.07453 0.11251 0.07616 0.00760 0.00095 0.01506 0.01504 0.00087 -0.10785 0.02682 -0.06296 -0.06592 0.19969 -0.00367 -0.03889 0.00010 0.00204 0.00944 0.08258 0.03611 -0.04468 -0.15410 -0.03729 0.00095 -0.01174 0.01041 0.01199 0.02143 -0.04553 -0.05077 -0.14266 0.13436 -0.06704 -0.00755 0.02415 -0.00417 -0.01125 0.00223 -0.08356 -0.03334 0.11313 0.19310 0.13561 0.01233 0.00299 -0.16640 -0.10113 -0.06024 -0.06028 0.03739 -0.05098 -0.04464 0.17731 0.06126 -0.04857 0.02529 0.19573 0.08695 0.02337 0.02654 0.01621 -0.09963 -0.01124 -0.04780 -0.00483 -0.13544 -0.27408 -0.20545 -0.01318 -0.05657 -0.09673 0.13759 -0.05326 0.07792 0.08436 -0.06788 0.12214 -0.03951 -0.23996 0.00100 -0.03869 -0.10474 0.01863 0.95833 -0.20578 -2.86890 -0.64877 -20.23950 0.04412 0.05726 0.02611 0.03605 0.07750 -0.02066 -0.11181 1.11755 2.24247 3.97440 -0.12548 0.01440 -0.00907 -0.07221 -0.09326 -0.21574 0.47548 -1.82773 -5.31409 -12.01784 0.03090 -0.02724 0.03224 0.01891 -0.00118 -0.13246 0.23509 0.84349 0.84476 0.57359 -0.00103 0.01854 0.00792 0.00327 0.00998 -0.00008 -0.01011 0.00031 -0.00227 -0.00237 0.00126 -0.00865 0.01404 0.00272 0.00255 -0.00002 0.00451 -0.00330 0.00262 0.00312 0.00620 0.00323 -0.01405 0.00026 -0.01425 0.00050 -0.00323 -0.00282 0.00218 -0.00022 -0.00394 -0.00566 0.01240 0.01221 -0.00606 -0.00059 0.00181 0.00123 -0.00021 0.00193 0.00672 -0.01127 -0.00511 -0.00834 0.01129 -0.00000 0.00763 -0.00219 -0.00083 -0.00121 0.00716 0.00182 0.02103 -0.00165 -0.00258 0.00314 0.00052 0.00197 -0.00459 -0.00268 0.01170 0.00298 0.03457 -0.00270 -0.00425 0.00529 0.00092 0.00347 -0.00785 -0.00457 0.03017 -0.13387 0.02173 0.04190 -0.04250 0.00593 -0.05538 0.01160 -0.00700 -0.00063 0.01497 -0.03432 0.06222 0.01018 -0.01733 -0.00978 -0.01767 -0.00662 0.01346 -0.00636 -0.00808 0.09581 0.05691 -0.00111 0.04580 0.00326 0.04101 -0.00348 -0.00212 0.00448 -0.03674 -0.00946 -0.11162 0.00873 0.01399 -0.01738 -0.00444 -0.01723 0.03218 0.01893 0.04837 -0.20739 0.03303 0.06454 -0.06664 0.00767 -0.08104 0.02273 -0.01062 -0.00419 0.02417 -0.05300 0.10176 0.01589 -0.02773 -0.01273 -0.02505 -0.00624 0.01626 -0.00884 -0.01055 0.14909 0.08960 -0.00333 0.07075 0.00402 0.06274 0.00398 -0.00496 0.00357 -0.05917 -0.01477 -0.20104 0.00019 0.01360 -0.06151 0.00579 0.01395 -0.03752 -0.03501 0.02283 -0.21564 0.04084 0.07370 -0.07361 0.05366 -0.14194 0.00703 -0.08231 0.02933 0.04123 -0.05384 0.09507 0.02273 -0.02097 -0.10977 -0.06102 -0.06145 0.10650 -0.00209 -0.03722 0.15028 0.09790 0.00456 0.07997 0.02832 0.09360 -0.05808 -0.06617 0.05272 -0.00998 -0.01480 -0.25446 -0.00859 0.03543 -1.09605 -0.28607 -3.26656 -1.39046 -2.58496 -0.02378 -0.03805 -0.00260 0.02545 -0.03464 0.36955 0.15658 1.37688 -0.10855 -0.17491 0.01548 0.00062 0.06495 -0.01960 -0.02934 -1.85668 -0.03291 0.22008 1.01072 0.34085 -0.03711 0.01622 0.02947 -0.01078 0.00942 -0.23059 0.25591 1.99950 0.34231 0.07166 0.00611 0.01067 0.00144 0.01338 -0.01479 0.00066 0.00010 -0.00018 0.00417 0.00024 0.00441 -0.00303 0.00557 -0.00655 0.00593 0.00300 -0.00178 0.00135 0.00383 -0.00068 -0.00267 -0.00348 -0.00036 0.00253 0.00273 0.00101 0.00554 -0.00440 0.00084 0.00135 0.00776 -0.00549 0.00351 -0.00652 0.00601 -0.00124 0.00473 0.00066 0.00170 -0.00211 -0.00052 -0.00117 0.00108 -0.00369 0.00746 -0.00050 -0.00802 -0.00117 -0.00028 -0.00172 -0.01389 -0.00163 -0.03876 -0.00673 -0.00236 -0.00578 -0.00015 -0.00163 -0.00612 0.00133 -0.02245 -0.00263 -0.06293 -0.01101 -0.00390 -0.00946 -0.00018 -0.00249 -0.01079 0.00230 -0.07302 0.05286 -0.06414 0.09823 -0.06930 -0.00480 0.05674 -0.01673 -0.00344 0.00912 0.04767 0.02438 -0.02887 -0.00206 -0.03661 0.00571 0.01576 -0.00611 0.00017 0.00811 -0.09933 -0.05880 -0.07390 -0.04063 0.07454 -0.00381 -0.04291 -0.00746 -0.01932 -0.00531 0.05788 0.00643 0.18005 0.03585 0.01410 0.02931 -0.00066 0.00342 0.04907 -0.01065 -0.11007 0.08090 -0.09022 0.15310 -0.10721 -0.00567 0.08908 -0.02949 -0.01162 0.01640 0.07182 0.03695 -0.04934 -0.00305 -0.05631 0.00593 0.02401 -0.01199 0.00517 0.00786 -0.15048 -0.08954 -0.10368 -0.06119 0.11617 -0.00443 -0.06782 -0.01693 -0.03712 -0.00679 0.09954 0.01159 0.35058 0.06994 0.02765 0.04728 0.00088 0.00494 -0.05013 0.05608 -0.08694 0.08820 -0.07745 0.14888 -0.10601 -0.02849 0.10557 -0.02497 0.04391 0.01365 0.06050 0.03877 0.00916 0.00885 -0.05266 0.03798 0.02834 -0.01677 -0.05059 0.06788 -0.11930 -0.08928 -0.06427 -0.05788 0.11408 -0.02335 -0.08595 -0.00839 0.01517 0.00438 -0.02544 0.02097 0.33491 -0.04318 -0.06674 -2.00797 -0.10665 0.70867 -0.02940 -2.97112 -0.01474 0.02066 -0.00071 0.00844 -0.01713 -0.23645 0.13836 -0.50275 -0.14086 -0.27044 0.00747 0.00271 0.02945 0.00912 -0.01509 -0.06113 0.25473 1.95716 1.55439 1.27439 -0.02157 -0.01551 0.01215 -0.01597 0.00133 -0.34362 -0.22929 0.16180 0.28310 -0.03803 -0.00586 -0.00323 0.00334 -0.00623 0.00965 0.00005 0.00085 -0.00096 -0.00289 -0.00011 -0.00964 -0.00410 0.00009 0.00683 -0.00297 -0.00038 -0.00062 -0.00122 -0.00048 0.00204 0.00236 0.01474 -0.01764 -0.00413 0.00149 0.00113 0.00003 0.00022 -0.00005 0.00141 -0.00353 0.01257 0.01120 0.00639 -0.00008 -0.00034 -0.00006 -0.00055 -0.00477 -0.00279 0.00684 -0.01719 -0.00638 0.00215 -0.00793 0.00083 -0.00048 -0.00002 -0.00086 0.00096 -0.01153 -0.00130 0.04192 0.01459 0.00626 0.00032 0.00065 0.00127 -0.00549 -0.00573 -0.01868 -0.00212 0.06808 0.02376 0.01020 0.00054 0.00106 0.00202 -0.00926 -0.00958 0.01687 0.14186 0.04877 -0.01067 0.02579 0.00392 -0.04024 0.00452 -0.00798 -0.01214 -0.08068 0.03284 0.14941 0.04887 0.02925 -0.00614 -0.01133 -0.00352 -0.01116 -0.01628 0.02774 -0.09205 0.13294 0.01884 -0.02154 0.00256 0.02889 -0.00851 0.00349 0.00083 0.05061 0.00592 -0.19476 -0.06776 -0.02873 -0.00273 -0.00325 -0.00554 0.03337 0.03322 0.02531 0.22017 0.07395 -0.01658 0.03931 0.00566 -0.06206 0.00903 -0.01732 -0.02271 -0.12179 0.05134 0.21755 0.07020 0.04236 -0.00673 -0.01806 -0.00904 -0.01556 -0.02271 0.04297 -0.14311 0.19812 0.02664 -0.03421 0.00486 0.04495 -0.01238 0.00099 -0.00157 0.09721 0.00825 -0.32588 -0.11120 -0.05356 0.04811 0.00198 -0.02085 0.04790 0.05542 0.00132 0.19244 0.05505 -0.00640 0.04888 0.00916 -0.06972 -0.00169 0.02989 -0.01147 -0.07859 0.05028 0.18507 0.05147 0.03416 -0.00043 -0.01726 0.01107 -0.01677 -0.01842 0.02096 -0.13229 0.15805 0.03908 -0.02874 0.00937 0.05669 -0.01684 0.06233 0.01823 0.11358 0.00330 -0.19706 0.01031 -0.01190 0.52430 0.56158 2.20531 2.31261 2.87929 -0.01467 0.01235 0.01185 -0.00670 -0.01457 -0.11190 -0.13511 -0.66878 -1.11498 -1.45695 0.02711 -0.00134 0.00204 0.03001 0.02284 0.21322 0.02080 0.52522 1.28368 1.71884 -0.00264 -0.00231 0.02233 0.00125 0.00158 -0.07032 0.12093 -0.78286 -0.89237 -1.16114 0.01169 -0.00318 0.00225 0.00794 -0.01410 0.00017 0.00732 0.00035 0.00150 0.00122 0.00161 0.00527 0.00929 -0.00115 0.00544 0.00125 -0.00238 0.00133 0.00332 0.00077 0.00325 -0.00915 0.01197 -0.00893 0.00025 -0.00038 -0.00321 0.00022 -0.00142 0.00093 0.00942 -0.00576 -0.00395 -0.01082 0.00718 0.00002 -0.00526 0.00219 0.00146 0.00046 0.00717 0.01716 0.00273 -0.00344 -0.00277 -0.00059 0.00084 0.00045 -0.00130 0.00087 0.02699 0.00401 -0.00459 0.00101 0.00933 -0.00000 0.00023 -0.00101 -0.00392 -0.00682 0.04033 0.00605 -0.00706 0.00156 0.01421 0.00015 0.00041 -0.00188 -0.00671 -0.01140 -0.00593 0.00422 0.01462 -0.06920 -0.06781 -0.00010 -0.00334 0.00028 0.01428 0.01916 -0.01329 -0.00722 -0.01058 0.06375 0.06114 -0.00125 0.00027 0.00291 -0.01121 -0.00292 0.08723 0.01139 -0.01104 0.00711 0.02372 -0.00261 0.00365 0.00254 -0.01859 -0.01060 -0.10024 -0.01705 0.02021 0.00056 -0.03313 0.00255 0.00011 0.00580 0.06048 0.05484 -0.00442 0.00698 0.01756 -0.09717 -0.09259 0.00256 -0.00128 0.00946 0.03015 0.04379 -0.02115 -0.00987 -0.01546 0.08748 0.08341 -0.00766 0.00466 0.00734 -0.02351 -0.01008 0.12435 0.01536 -0.01808 0.00552 0.02997 -0.00088 0.01156 0.01546 -0.04463 -0.02880 -0.16837 0.01647 0.07738 -0.05463 -0.05941 -0.18334 -0.07390 -0.04889 -0.50528 -0.02550 0.01132 -0.02986 0.00139 -0.01838 -0.06570 0.05102 0.00260 -0.11091 0.13099 0.02547 -0.02330 -0.00889 0.01207 0.02251 0.03084 -0.07166 -0.07655 -0.03425 -0.31693 -0.07940 0.03821 0.04324 0.00268 -0.00269 0.04787 -0.03480 -0.11580 0.05277 0.32463 0.49764 -0.03089 -0.00021 -0.05697 0.01969 -0.05192 -0.10343 1.80547 -1.65244 -6.68254 -8.62204 0.01918 -0.00743 -0.00829 0.02188 0.01657 -0.00330 0.47523 0.14774 0.44836 0.89026 -0.01416 -0.00335 0.00030 -0.02115 -0.01207 0.08248 -0.20793 -0.21345 -0.27453 -0.09028 -0.01759 0.00306 0.00984 -0.00145 0.01451 0.06656 -0.68423 0.32050 1.37635 2.24647 -0.01573 -0.00004 0.00553 -0.00763 0.00220 0.00155 -0.00069 -0.00206 0.00163 -0.00041 0.00526 -0.00299 -0.00367 0.02668 0.02019 0.00031 0.00105 0.00278 -0.00499 0.00406 0.01091 0.00197 0.00469 -0.01629 -0.02681 0.00174 0.00102 -0.00179 0.00473 0.00650 -0.00355 0.00005 0.00396 -0.00067 -0.00971 0.00106 0.00284 -0.00165 0.00000 -0.00307 0.04223 0.01029 0.00178 -0.01100 0.01513 0.00000 -0.00318 0.00201 0.00170 0.00520 -0.00276 -0.00070 -0.00056 -0.00070 -0.00154 -0.00114 0.00113 0.00324 -0.00503 0.00322 -0.00464 -0.00118 -0.00092 -0.00116 -0.00258 -0.00192 0.00191 0.00543 -0.00841 0.00553 0.00804 -0.00761 -0.03447 0.07337 0.04587 -0.00053 -0.00545 -0.00018 -0.00089 -0.00214 0.02819 0.00396 0.02813 -0.04769 -0.06197 0.00243 -0.00212 -0.00672 0.00673 -0.00489 -0.14786 -0.01477 -0.00237 -0.02044 -0.00744 0.00002 0.00327 -0.00436 0.00779 0.00237 0.01628 0.00409 0.00268 0.00385 0.00887 0.00681 -0.00687 -0.01874 0.02845 -0.02160 0.01094 -0.01112 -0.04959 0.10566 0.06546 -0.00051 -0.01026 -0.00165 0.00282 -0.00284 0.03958 0.00545 0.04024 -0.06837 -0.08939 0.00488 -0.00315 -0.01049 0.01293 -0.00673 -0.21383 -0.02146 -0.00337 -0.02976 -0.01088 0.00042 0.00589 -0.00884 0.01435 -0.00045 0.01060 0.00313 0.00540 0.00536 0.00944 0.00717 -0.00664 -0.02485 0.04801 -0.00046 0.01390 -0.00930 -0.04716 0.09852 0.06428 -0.00258 0.00243 0.00924 -0.02402 0.00121 0.04295 0.00657 0.03940 -0.06645 -0.08444 -0.00300 -0.00182 -0.00343 -0.00887 -0.00479 -0.18807 -0.01839 -0.00428 -0.02712 -0.00906 -0.00266 0.00049 0.00915 -0.00906 0.02739 0.02186 -0.01377 -0.03107 0.01569 -0.00127 0.07188 0.10486 -0.05686 -0.13776 -0.54738 0.00088 0.00637 -0.00554 0.02702 0.03023 -0.02058 -0.08610 -0.03138 0.09827 0.07836 0.00909 0.00525 0.01459 -0.01963 -0.02657 0.00897 -0.02345 -0.00052 0.11026 0.12018 -0.05469 -0.00704 0.00969 -0.01173 -0.00936 -0.01126 -0.01119 -0.07595 0.08347 -0.00213 0.00207 0.00010 0.00027 0.00029 -0.00006 0.00006 -0.00030 -0.00004 0.00047 0.00040 0.00203 0.00021 0.00022 0.00058 0.00093 0.00001 0.00003 -0.00019 0.00001 -0.00023 0.00157 0.00030 -0.00001 -0.00013 -0.00049 -0.00009 -0.00021 0.00031 0.00026 0.00062 0.00012 0.00009 0.00049 0.00011 -0.00003 0.00005 -0.00002 -0.00014 -0.00038 -0.00066 0.00057 0.00014 0.00014 -0.00011 0.00078 -0.00005 0.00024 0.00011 -0.00021 -0.00021 -0.00239 -0.00117 0.00001 0.00094 -0.00330 -0.00038 0.00075 0.00074 -0.00447 -0.00335 -0.00401 -0.00197 0.00002 0.00155 -0.00550 -0.00063 0.00124 0.00138 -0.00725 -0.00529 0.03051 -0.01822 -0.01956 0.08322 0.05101 -0.00110 -0.00074 0.00024 -0.00790 -0.00936 0.01233 0.02105 0.01398 -0.08941 -0.02686 0.00134 -0.00242 -0.00318 0.00153 -0.00556 -0.11787 -0.02870 0.00816 0.01041 -0.04179 0.00215 0.00504 -0.00477 0.00736 -0.00323 0.01392 0.00729 0.00003 -0.00516 0.01863 0.00178 -0.00388 -0.00788 0.01932 0.01076 0.04522 -0.02631 -0.02828 0.11951 0.07381 -0.00194 -0.00233 0.00008 -0.01054 -0.01368 0.01871 0.03096 0.01996 -0.12864 -0.03811 0.00167 -0.00339 -0.00414 -0.00257 -0.01187 -0.17026 -0.04179 0.01176 0.01467 -0.06029 0.00309 0.00940 -0.00796 0.01239 -0.00323 0.01080 0.00202 -0.00086 -0.00366 0.01889 0.00657 -0.00870 0.02546 0.09205 0.10263 0.03355 -0.02550 -0.02616 0.11661 0.06524 0.00109 0.00535 0.00059 -0.01077 -0.00945 0.01133 0.02419 0.01867 -0.11997 -0.03986 0.00506 -0.00319 -0.00707 0.03248 0.01610 -0.15003 -0.03560 0.01099 0.01496 -0.05515 0.00199 -0.00209 -0.00222 -0.00352 -0.01806 0.00622 -0.03307 -0.01289 0.02073 -0.02354 0.03745 0.05928 -0.31595 -0.48667 -0.80515 0.00865 -0.01686 -0.00990 0.03551 0.02395 -0.00365 -0.02610 -0.03167 -0.05946 -0.11836 0.00453 0.00058 -0.00039 -0.02730 -0.02344 0.02335 0.01913 -0.06655 -0.17176 -0.25810 -0.04083 -0.00866 0.00352 -0.00285 -0.01592 0.00418 0.04596 0.00873 0.12259 0.12804 0.00006 0.00021 0.00010 -0.00031 0.00009 0.00007 -0.00011 0.00003 0.00031 0.00041 -0.00182 -0.00037 -0.00002 0.00046 0.00015 -0.00002 0.00030 0.00001 -0.00045 -0.00030 -0.00193 -0.00044 0.00011 -0.00014 -0.00102 -0.00006 -0.00017 0.00013 -0.00019 -0.00002 0.00021 -0.00048 -0.00014 0.00060 -0.00074 -0.00001 -0.00010 -0.00003 0.00051 0.00052 0.00167 0.00025 -0.00019 -0.00026 0.00085 0.00006 -0.00002 -0.00010 0.00008 0.00006 -0.07760 -0.00481 0.02568 -0.08771 -0.11294 0.00109 0.00125 -0.00522 0.01511 0.00971 -0.11366 -0.00167 0.04027 -0.14468 -0.17838 0.00452 -0.00285 0.01607 0.04451 0.05286 -0.10582 0.01089 0.03674 -0.14867 -0.17316 -0.03876 -0.01356 -0.13912 -0.19588 -0.33112 -0.04499 -0.00820 0.03731 -0.06697 -0.04781 0.06136 -1.40583 0.23527 1.14754 1.38954 0.00429 -0.00012 -0.00106 0.00346 0.00402 -0.00010 0.00112 -0.00030 -0.00260 -0.00280 -0.00395 0.00026 0.00065 -0.00242 -0.00224 0.00039 -0.00065 0.00102 0.00375 0.00430 -0.00101 0.00009 0.00182 -0.00572 -0.00491 -0.00002 0.00103 0.00032 0.00061 0.00165 0.00295 0.00012 -0.00010 0.00063 0.00071 -0.02134 -0.00093 -0.00392 0.00284 -0.00163 0.00490 0.00020 -0.00011 0.00104 0.00115 -0.03411 -0.00147 -0.00598 0.00464 -0.00268 -0.00295 0.04127 0.00369 -0.01120 0.00417 -0.00432 -0.03769 -0.01056 -0.01543 0.01019 0.00932 0.01085 -0.01780 0.00002 0.00568 0.02230 -0.01135 -0.00953 -0.00192 0.00732 0.01935 -0.02647 -0.00207 -0.00452 -0.01122 0.00181 0.02196 -0.02969 -0.01585 0.02224 -0.01532 -0.00054 -0.00115 -0.00411 -0.00372 0.08267 0.00251 0.00393 -0.00862 0.00378 -0.00484 0.05816 0.00659 -0.01632 0.00540 -0.01065 -0.08817 -0.02419 -0.03267 0.01894 0.01856 0.01553 -0.02644 0.00034 0.00868 0.04688 -0.02420 -0.00262 -0.01063 0.01445 0.02876 -0.03702 -0.00153 -0.00678 -0.01616 0.00118 0.05335 -0.06100 -0.03282 0.04700 -0.04629 -0.00480 0.01011 0.00584 -0.00621 0.68586 0.04741 0.24981 -0.15942 0.09800 -0.00258 0.05399 0.00522 -0.00702 -0.00439 0.07901 0.03672 0.01508 -0.02374 0.02866 0.01865 0.01483 -0.03517 -0.00075 0.00718 -0.17082 -0.01647 -0.14431 0.14626 -0.05438 0.02681 -0.03415 -0.00561 -0.01224 -0.00816 0.04538 -0.02711 -0.02786 -0.00219 -0.01047 -0.03658 -0.01225 -0.04927 -0.01518 -0.02467 9.01559 0.67812 3.02942 -3.58904 -0.07665 0.01468 -0.00329 -0.00205 0.00371 -0.02095 0.25397 -1.17708 -0.51871 -1.24989 0.86718 0.00472 0.00095 0.01506 0.01061 0.00278 -0.45870 -0.41635 -0.38602 0.65357 1.13559 0.01707 0.00358 0.00551 -0.01520 0.00203 0.15278 0.62702 -1.21953 -1.22845 1.74244 0.00125 -0.00133 0.00196 0.00322 -0.00180 -0.00170 0.00016 0.00252 -0.00415 0.00210 -0.00239 0.00373 0.00515 0.00067 0.00376 0.00067 0.00251 0.00163 -0.00172 0.00677 0.00321 -0.01217 -0.00375 0.00108 -0.00604 -0.00039 -0.00781 0.00279 -0.00099 0.00002 0.00263 -0.00929 0.00265 0.00302 -0.00202 -0.00260 -0.00566 0.00281 -0.00553 -0.00168 -0.00174 0.01635 -0.00204 -0.00555 0.00709 -0.00226 0.01045 0.00090 -0.00297 -0.00067 -0.00365 0.05050 -0.00965 -0.01348 0.01397 0.00198 0.00151 -0.00350 -0.00437 -0.00060 -0.00544 0.08733 -0.01902 -0.02800 0.02873 0.00820 0.04388 -0.00033 -0.00275 -0.01104 -0.00530 0.05331 -0.00407 -0.02624 0.04109 -0.35264 -0.12131 -0.04684 0.02617 -0.07255 -0.01003 0.02969 -0.01102 -0.01561 0.01806 -2.30480 3.45160 0.05970 2.20428 -2.35331 0.00016 -0.00280 0.00149 -0.00010 -0.00005 -0.00788 0.00525 0.00117 -0.00087 -0.00223 0.00072 -0.00217 0.00015 0.00113 -0.00063 -0.00361 0.00776 0.00133 0.00519 -0.00086 0.00122 -0.00122 -0.00007 -0.00051 -0.00062 0.00134 0.00074 -0.00040 -0.00372 0.00563 -0.01273 -0.00252 0.01031 0.01111 0.00630 -0.00068 0.00187 0.01323 -0.00213 0.00233 -0.01326 -0.00315 0.01987 0.01776 0.01112 0.01930 -0.00198 -0.01968 -0.00286 0.00166 -0.00204 -0.00194 0.01858 0.01374 0.00700 -0.41141 -0.00174 0.09960 -0.02976 0.07579 0.02943 0.00344 0.01904 -0.00319 -0.00286 -1.91635 -0.66298 -4.14245 -2.67330 4.14009 -0.00126 0.00309 0.00027 0.00016 0.00057 0.00359 -0.00200 0.00380 0.00264 -0.00498 -0.00180 0.00054 -0.00316 0.00057 0.00069 0.00203 -0.00124 -0.00261 0.00292 0.00166 -0.00110 -0.00256 -0.00077 0.00070 0.00019 0.00558 0.00264 0.00348 0.00530 -0.00587 0.01788 -0.04900 -0.01043 0.00499 -0.01776 0.00186 -0.00228 -0.00338 -0.00295 -0.00051 0.03125 -0.08451 -0.02082 0.01102 -0.03537 0.00858 -0.04081 0.01269 -0.00107 -0.01098 0.01731 -0.05159 -0.00858 0.02530 -0.04189 -0.35843 0.08232 -0.08085 0.05643 -0.04535 0.00420 -0.03051 -0.01188 0.00892 -0.01935 -2.23799 -3.35161 1.08022 1.53162 -2.80170 0.00095 -0.00000 -0.00050 -0.00067 -0.00050 0.00433 0.00304 -0.00204 -0.00427 0.00666 0.00010 0.00120 -0.00026 -0.00047 0.00106 -0.00001 -0.00517 0.00216 0.00286 0.00029 -0.00060 0.00368 0.00124 -0.00004 0.00015 -0.00737 -0.00653 0.00309 -0.00196 -0.00142 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 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 8 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 9 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 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 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|8 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|9 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10437 0.88465 0.19482 0.24155 0.20639 0.75472 0.47174 0.53233 0.47769 0.47533 0.27340 0.21479 0.21708 0.13308 0.02607 0.03001 0.04316 0.01244 0.01219 0.02291 0.01389 0.01351 0.27032 0.48520 0.04483 -0.03219 0.00731 0.00734 0.01105 1.10459 0.88458 0.19059 0.23420 0.19923 0.77202 0.46764 0.53459 0.47668 0.50821 0.27285 0.18632 0.22202 0.11141 0.02195 0.04970 0.08407 0.01734 0.01370 0.01595 0.01405 0.01294 1.09536 0.89602 0.27839 0.24875 0.26479 0.86646 0.63190 0.58156 0.60788 0.59846 0.44556 0.29412 0.35526 -0.25922 -0.06135 -0.07248 -0.08147 0.01220 0.00655 0.01334 0.01017 0.01019 1.09592 0.89550 0.25752 0.21006 0.26717 0.93090 0.58387 0.50726 0.60370 0.78758 0.39341 0.13761 0.34739 -0.06691 0.04341 0.04565 0.04677 0.00839 0.00729 0.01945 0.00943 0.01419 1.09580 0.89555 0.22061 0.27893 0.24844 0.91113 0.51862 0.62366 0.56968 0.79122 0.33510 0.33699 0.33457 0.03458 -0.00276 -0.00286 -0.00838 0.00978 0.00534 0.01047 0.00995 0.01117 1.13246 0.85527 0.15317 0.14917 0.14286 0.61070 0.34308 0.33544 0.32297 0.08108 0.09820 0.08966 0.07076 -0.00116 -0.00152 0.00824 0.00676 0.03182 0.05369 0.05754 0.03344 0.05749 1.07784 0.91689 0.39973 0.39821 0.38218 1.07183 0.79585 0.79327 0.77039 0.88596 0.61061 0.60969 0.57513 -0.06556 0.06363 0.04726 0.04294 0.00040 0.00067 0.00065 0.00024 0.00039 1.07784 0.91688 0.39380 0.39005 0.39607 1.07221 0.78819 0.78224 0.79003 0.88750 0.59167 0.58335 0.61003 -0.09435 0.04465 0.05249 0.04866 0.00027 0.00048 0.00055 0.00041 0.00074 0.26564 0.56210 0.31052 0.00034 0.00406 0.00287 0.00382 1.10432 0.88499 0.22220 0.18760 0.22988 0.73855 0.53003 0.46805 0.54369 0.47529 0.30915 0.16283 0.34226 0.12099 0.00942 -0.00014 0.00945 0.01013 0.01121 0.00829 0.01181 0.01885 0.27194 0.48265 0.04808 -0.00687 0.00910 0.00726 0.00537 0.27069 0.46982 0.04439 0.00770 0.00781 0.00326 0.01084 0.27192 0.48228 0.04774 -0.00724 0.00755 0.00411 0.01008 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H C N N N B F F H C H H H -0.356120 0.206143 -0.394651 0.257578 -0.145573 -0.227607 0.368888 -0.378195 -0.333775 -0.149351 -0.398847 0.182463 0.185492 0.183554 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.336413 -0.307289 -0.290426 -0.275168 -0.259758 0.073178 0.099990 0.101077 0.118997 0.124076 2.198944 1.707584 2.113429 1.834923 1.490367 0.127289 0.419118 0.127052 0.159739 0.138676 5.046067616390D+02 -17.1275 6.5566 -5.8025 19.2356 -122.5980 -47.3054 -76.3886 17.4434 -28.3661 8.6776 -40.5007 34.7919 5.7087 17.4434 -28.3661 8.6776 -753.1084 -78.6623 -166.9660 -148.1430 7.3639 -169.5401 -237.5497 -29.3329 -46.3460 24.3251 -4325.3610 -924.7556 -783.7345 -31.9869 -1088.4088 -86.1196 91.7482 -698.5636 105.8791 -689.2090 -957.5358 -300.5709 90.8903 -184.1210 -22.5995 0 -506.2918795 7.983E-9 3.316E-5 -30.11125,25.8669469,4.2443031,12.968727,-21.0895235,6.4516049 C01 [X(C3H5B1F2N3)] -1.3977688 4.1401827 -0.7275121 0.000007452 -0.000011261 0.000002946 0.000016378 0.000026163 -0.000015194 0.000001039 0.000019854 0.000037554 0.000042253 0.000007117 0.000025762 -0.000004858 -0.000144321 -0.000008980 -0.000061606 0.000057510 -0.000036476 0.000018552 0.000025755 0.000022753 0.000006493 0.000027984 -0.000001594 0.000001123 0.000020111 0.000046296 -0.000001262 0.000002531 0.000028258 -0.000018905 0.000024417 -0.000015934 0.000007091 -0.000017192 -0.000037310 -0.000006976 -0.000033653 -0.000029758 -0.000006774 -0.000005014 -0.000018323 126.86000639999999 AuxInfo=1/0/N:11,1,3,7,8,9,6,5,4/E:(5,6)/CRV:2.3,3.3,4.4,7.2,8.2/rA:14nC3HC3NN2N2B4FFHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s7;s7;s7;s4;s11;s11;s11;/rC:2.871,1.7586,1.005;3.2514,2.3993,1.7831;3.063,.4185,.7486;2.0434,2.2088,.0354;1.7245,1.2127,-.7986;2.3323,.1417,-.3781;3.9569,-.6461,1.5775;4.6809,.095,2.6008;3.0981,-1.5876,2.2617;4.7557,-1.2592,.8712;1.5179,3.5394,-.168;2.3304,4.2508,-.328;.8817,3.512,-1.0512;.9262,3.8512,.6948; Gaussian 16 GINC-IRENE3598 ZOUBRITL MeIM + 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 0 126.86000639999999 AuxInfo=1/0/N:11,1,3,7,8,9,6,5,4/E:(5,6)/CRV:2.3,3.3,4.4,7.2,8.2/rA:14nC3HC3NN2N2B4FFHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s7;s7;s7;s4;s11;s11;s11;/rC:2.871,1.7586,1.005;3.2514,2.3993,1.7831;3.063,.4185,.7486;2.0434,2.2088,.0354;1.7245,1.2127,-.7986;2.3323,.1417,-.3781;3.9569,-.6461,1.5775;4.6809,.095,2.6008;3.0981,-1.5876,2.2617;4.7557,-1.2592,.8712;1.5179,3.5394,-.168;2.3304,4.2508,-.328;.8817,3.512,-1.0512;.9262,3.8512,.6948; MeIM + 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 3 3 4 4 5 7 7 7 11 11 11 2 3 4 6 7 5 11 6 8 9 10 12 13 14 1.0773 1.3778 1.3519 1.3711 1.6185 1.3377 1.445 1.3013 1.4562 1.4464 1.23 1.0918 1.0888 1.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 1 1 5 4 3 3 3 3 8 8 9 4 4 4 12 12 13 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 3 4 4 6 7 7 5 11 11 6 5 8 9 10 9 10 10 12 13 14 13 14 14 131.5775 122.4171 106.0053 105.9662 128.4166 125.6172 110.1862 129.0692 120.7446 107.4651 110.3768 107.4443 110.0278 113.1054 107.1047 109.5322 109.4348 110.4862 107.6725 110.4172 109.4129 109.4538 109.3665 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 11 1 1 1 5 5 5 4 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 11 11 11 11 11 11 6 6 7 6 7 5 11 5 11 5 5 8 9 10 8 9 10 6 6 12 13 14 12 13 14 3 -179.8923 0.0906 0.1985 -179.8186 179.9557 -0.074 -0.1248 179.8456 -0.2116 179.8049 -6.4603 109.815 -127.4634 173.5195 -70.2052 52.5164 -0.0047 -179.9779 60.8657 -179.7 -60.3617 -119.1667 0.2676 119.6059 0.1362 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00355 0.00729 0.01125 0.01677 0.05457 0.05783 0.05933 0.06046 0.06230 0.08647 0.09707 0.10088 0.12263 0.13205 0.13965 0.15435 0.17278 0.17817 0.19201 0.19523 0.21822 0.23065 0.26541 0.27405 0.28956 0.33792 0.33955 0.34536 0.35414 0.37683 0.38613 0.40503 0.45002 0.54856 0.56659 Angle between quadratic step and forces= 83.39 degrees. 1 2 3 0.00652435 0.00003991 0.00000000 0.00003845 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 2.03589 2.60368 2.55479 2.59106 3.05856 2.52784 2.73059 2.45910 2.75178 2.73332 2.32429 2.06312 2.05750 2.06301 2.29646 2.13658 1.85014 1.84946 2.24129 2.19243 1.92311 2.25268 2.10739 1.87562 1.92644 1.87526 1.92035 1.97406 1.86933 1.91170 1.91000 1.92835 1.87924 1.92714 1.90962 1.91033 1.90881 -3.13971 0.00158 0.00346 -3.13843 3.14082 -0.00129 -0.00218 3.13890 -0.00369 3.13819 -0.11275 1.91663 -2.22466 3.02849 -1.22531 0.91658 -0.00008 -3.14121 1.06231 -3.13636 -1.05351 -2.07985 0.00467 2.08752 0.00238 0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00007 0.00002 -0.00009 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 -0.00002 0.00012 0.00002 0.00022 0.00002 -0.00023 -0.00002 0.00005 -0.00000 -0.00008 -0.00003 0.00010 0.00003 -0.00004 0.00001 -0.00003 -0.00016 0.00019 -0.00002 -0.00004 0.00006 -0.00004 0.00008 -0.00020 -0.00005 0.00012 0.00024 -0.00004 -0.00006 -0.00064 -0.00011 0.00057 0.00011 0.00010 -0.00003 0.00036 -0.00006 -0.00023 -0.00066 -0.00013 -0.00361 0.00039 -0.00308 -0.00001 0.00040 0.00255 0.00270 0.00266 0.00204 0.00219 0.00216 -0.00041 0.00273 -0.01514 -0.01544 -0.01522 -0.01894 -0.01924 -0.01902 0.00025 0.00003 -0.00005 -0.00001 0.00012 0.00002 0.00023 0.00002 -0.00023 -0.00002 0.00005 -0.00000 -0.00008 -0.00003 0.00010 0.00003 -0.00004 0.00001 -0.00003 -0.00016 0.00019 -0.00002 -0.00005 0.00006 -0.00004 0.00008 -0.00020 -0.00005 0.00012 0.00024 -0.00004 -0.00006 -0.00064 -0.00011 0.00057 0.00011 0.00010 -0.00003 0.00036 -0.00006 -0.00023 -0.00066 -0.00013 -0.00361 0.00039 -0.00308 -0.00001 0.00040 0.00255 0.00270 0.00266 0.00204 0.00219 0.00216 -0.00041 0.00273 -0.01514 -0.01544 -0.01522 -0.01894 -0.01924 -0.01902 0.00025 2.03591 2.60364 2.55478 2.59118 3.05858 2.52807 2.73061 2.45887 2.75175 2.73337 2.32429 2.06304 2.05747 2.06311 2.29649 2.13654 1.85016 1.84943 2.24114 2.19262 1.92309 2.25264 2.10745 1.87558 1.92652 1.87506 1.92029 1.97418 1.86957 1.91166 1.90993 1.92771 1.87913 1.92771 1.90973 1.91043 1.90877 -3.13935 0.00152 0.00323 -3.13908 3.14069 -0.00490 -0.00178 3.13582 -0.00370 3.13859 -0.11021 1.91933 -2.22200 3.03053 -1.22312 0.91874 -0.00049 -3.13848 1.04716 3.13139 -1.06873 -2.09879 -0.01456 2.06850 0.00263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000017 0.026624 0.006524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.286119e-07 0.000000 1.077345 0.000000 1.377810 2.242587 0.000000 1.351939 2.133076 2.180207 0.000000 2.205722 3.225575 2.194516 1.337675 0.000000 2.194916 3.257694 1.371129 2.127820 1.301299 0.000000 2.699876 3.132768 1.618523 3.766963 3.752933 2.661653 0.000000 2.930865 2.832311 2.480551 4.243356 4.641701 3.793700 1.456177 0.000000 3.581584 4.018449 2.513014 4.525623 4.369601 3.247336 1.446413 2.334851 0.000000 3.560433 4.059400 2.386383 4.481283 4.252797 3.065246 1.229960 2.197925 2.188333 0.000000 2.525489 2.848113 3.600994 1.444966 2.419409 3.500270 5.149142 5.434610 5.889488 5.881266 0.000000 2.877526 2.955159 4.047451 2.093822 3.133420 4.109430 5.500520 5.601206 6.432912 6.138376 1.091757 0.000000 3.355556 3.858348 4.191289 2.056352 2.461897 3.730508 5.801447 6.280707 6.472503 6.439536 1.088784 1.779764 0.000000 2.873569 2.949377 4.043745 2.092926 3.135128 4.109627 5.494497 5.642650 6.062362 6.388392 1.091698 1.782592 1.779206 0.000000 3.8112590 0.9427956 0.8097377 1 -506.291879475 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=817982838. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.50D-14 2.22D-09 XBig12= 3.72D+01 1.78D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.50D-14 2.22D-09 XBig12= 7.84D+00 6.20D-01. 42 vectors produced by pass 2 Test12= 1.50D-14 2.22D-09 XBig12= 1.54D-01 4.96D-02. 42 vectors produced by pass 3 Test12= 1.50D-14 2.22D-09 XBig12= 2.16D-03 5.30D-03. 42 vectors produced by pass 4 Test12= 1.50D-14 2.22D-09 XBig12= 4.42D-05 7.79D-04. 42 vectors produced by pass 5 Test12= 1.50D-14 2.22D-09 XBig12= 4.01D-07 8.46D-05. 41 vectors produced by pass 6 Test12= 1.50D-14 2.22D-09 XBig12= 2.92D-09 5.19D-06. 20 vectors produced by pass 7 Test12= 1.50D-14 2.22D-09 XBig12= 2.00D-11 3.92D-07. 3 vectors produced by pass 8 Test12= 1.50D-14 2.22D-09 XBig12= 1.33D-13 3.36D-08. 1 vectors produced by pass 9 Test12= 1.50D-14 2.22D-09 XBig12= 8.13D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 317 with 45 vectors. Isotropic polarizability for W= 0.000000 85.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.336413 -0.307289 -0.290426 -0.275168 -0.259758 0.073178 0.099990 0.101077 0.118997 0.124076 2.198944 1.707584 2.113428 1.834924 1.490367 0.127289 0.419118 0.127052 0.159739 0.138675 5.046067607672D+02 PT10434.300S Mon Mar 1 14:00:04 2021 -10.28961 -10.25379 -10.20916 -6.78585 -1.15933 -1.14217 -1.13186 -0.95736 -0.83488 -0.78421 -0.65460 -0.62004 -0.56816 -0.53342 -0.52471 -0.47349 -0.46720 -0.45651 -0.44260 -0.43582 -0.42880 -0.37780 -0.37058 -0.35247 -0.33641 -0.30729 -0.29043 -0.27517 -0.25976 0.07318 0.09999 0.10108 0.11900 0.12408 0.13171 0.13780 0.13988 0.14993 0.16174 0.17010 0.17769 0.18991 0.19351 0.19614 0.20713 0.22395 0.22888 0.23623 0.24205 0.24847 0.25313 0.27455 0.28153 0.28310 0.29763 0.30619 0.31453 0.31969 0.33556 0.34861 0.35505 0.37195 0.37640 0.37995 0.38143 0.38586 0.39581 0.40253 0.41772 0.42994 0.43249 0.44090 0.45456 0.45866 0.46994 0.48342 0.49693 0.50361 0.51307 0.52681 0.54302 0.55789 0.57255 0.58584 0.60140 0.62135 0.63285 0.63851 0.67031 0.67980 0.70846 0.71729 0.73650 0.74688 0.76456 0.77337 0.78730 0.80005 0.81776 0.81870 0.89392 0.89910 0.94722 0.96213 0.96654 0.97155 0.98666 1.00895 1.04560 1.05392 1.09148 1.09961 1.11046 1.12857 1.17154 1.18715 1.22318 1.25525 1.31169 1.32205 1.38817 1.41274 1.42825 1.44163 1.45998 1.50027 1.51873 1.55138 1.55510 1.57494 1.58258 1.59816 1.61613 1.62185 1.65933 1.66663 1.68081 1.71536 1.71966 1.73292 1.76177 1.81335 1.86909 1.88239 1.88736 1.91101 1.96544 2.00232 2.01762 2.06333 2.08652 2.15950 2.17853 2.19800 2.22699 2.24339 2.26295 2.27362 2.31066 2.32967 2.41966 2.44175 2.46044 2.50941 2.55817 2.59612 2.62999 2.64563 2.64894 2.70083 2.73247 2.75567 2.80532 2.83362 2.84128 2.87164 2.90513 2.93053 2.95392 2.97040 3.03212 3.09551 3.11743 3.17305 3.23711 3.30267 3.33725 3.57609 3.67729 3.78410 3.82254 3.84246 3.95217 3.97361 4.01677 4.02504 4.05468 4.06258 4.07770 4.10215 4.15162 4.19540 4.20203 4.26573 4.26876 4.34316 4.36157 4.66191 4.75913 4.81860 4.99249 5.17816 5.81595 6.53301 6.59764 6.60908 6.63266 6.66348 6.76316 14.80924 23.97319 24.10075 24.33663 35.60684 35.71247 35.83105 67.08831 67.10190 30 31 32 33 34 35 36 37 38 39 O|O|O|O|O|V|V|V|V|V -0.33641 -0.30729 -0.29043 -0.27517 -0.25976 0.07318 0.09999 0.10108 0.11900 0.12408 -0.01346 -0.00258 0.00653 0.01220 0.00767 -0.00694 0.00127 0.00694 -0.01023 0.00392 -0.02198 -0.00421 0.01067 0.01986 0.01242 -0.01147 0.00202 0.01083 -0.01707 0.00656 -0.00530 -0.07846 -0.01191 -0.08379 0.07984 0.00108 0.03666 -0.01868 0.00213 -0.00467 -0.03252 -0.02886 0.05664 0.02479 0.05242 0.01040 0.00972 -0.01432 0.00416 -0.01513 -0.02545 0.05437 -0.01844 0.05892 -0.05675 0.00637 -0.03103 -0.02016 0.01105 -0.00945 0.06746 0.01250 -0.03394 -0.05874 -0.03589 0.04062 -0.00413 -0.02110 0.05892 -0.02761 -0.01226 -0.12771 -0.01522 -0.13194 0.12938 0.00480 0.05124 -0.03332 -0.00126 0.00059 -0.04587 -0.04550 0.08351 0.03013 0.07703 0.00126 0.01577 -0.00857 0.00427 -0.02519 -0.04231 0.08807 -0.02742 0.09559 -0.09054 0.00751 -0.04578 -0.03319 0.01292 -0.00077 0.12331 0.02513 -0.05885 -0.09839 -0.06282 0.03005 -0.06036 -0.13891 0.40703 0.15062 -0.01152 -0.10519 -0.02005 -0.13296 0.13307 0.00099 0.14584 -0.00779 -0.10945 -0.05612 -0.03760 -0.03780 0.08037 0.02628 0.08285 0.13193 0.04306 -0.20882 -0.14020 -0.18049 -0.04047 0.07047 -0.03251 0.09060 -0.10128 0.05572 -0.10409 -0.04285 -0.20008 -0.14649 0.30914 0.00492 0.10043 0.16659 0.13533 0.09401 -1.42015 -1.42159 10.33642 24.87701 -0.00534 -0.04762 -0.03720 -0.05195 -0.00910 0.39929 -0.17351 -1.16274 -0.46009 -1.54635 -0.07352 -0.01070 -0.01936 -0.01274 0.01644 0.97126 -0.11384 -2.62911 -0.31424 -8.33114 -0.04018 0.01819 -0.07276 -0.01908 -0.04790 0.95054 -0.17623 -2.70488 -0.81940 -5.51085 0.00103 -0.01400 -0.00217 -0.00428 0.00010 -0.00001 -0.00725 0.00016 -0.00278 0.00114 -0.00169 0.00289 -0.00169 0.00427 -0.00209 0.00032 0.00251 -0.00240 0.00165 0.00593 0.00218 0.01245 0.00597 -0.01352 0.00212 -0.00092 0.00034 0.00196 -0.00407 0.00495 -0.00487 0.01299 -0.00600 -0.00266 0.00610 0.00023 0.00308 -0.00171 -0.00104 -0.00125 0.00478 -0.00578 -0.00033 0.00270 -0.01486 -0.00091 0.00366 0.00108 -0.00608 -0.00048 -0.01791 -0.00086 0.01044 0.00506 0.00277 0.00461 -0.00091 -0.00439 -0.00003 0.00306 -0.03057 -0.00220 0.01909 0.01026 0.00520 0.02511 -0.00225 -0.02419 0.05302 -0.02363 -0.00294 0.00434 0.02944 0.00177 0.00042 -0.32221 0.04106 0.51670 -0.05320 0.74159 0.01752 0.00655 0.04517 0.01454 0.01152 -1.61893 0.75062 6.09740 -1.30895 6.83976 0.00177 -0.00639 -0.00040 -0.00871 0.00574 -0.00127 0.00870 0.00076 -0.00444 0.00249 -0.00007 -0.00197 0.00312 -0.00060 0.00266 -0.00482 0.00303 0.00701 -0.00751 0.00430 0.00200 0.00535 -0.00143 0.00199 -0.00724 -0.00352 -0.00500 0.00625 -0.00782 0.00610 0.01137 0.00410 -0.01508 -0.02506 -0.01693 0.00050 -0.00022 -0.00106 -0.00200 -0.00049 0.01821 0.00658 -0.02431 -0.04049 -0.02745 0.00050 -0.00037 -0.00213 -0.00345 -0.00066 -0.07164 0.01631 -0.03979 -0.03425 0.12664 0.00043 -0.02245 0.00109 0.00453 0.00650 0.05895 0.02444 -0.02904 -0.10234 -0.02710 -0.00501 -0.00682 0.00209 0.00160 0.00812 -0.03286 -0.03382 -0.08955 0.08722 -0.03920 -0.00209 0.01644 -0.00448 -0.00521 -0.00230 -0.04525 -0.01719 0.07453 0.11251 0.07616 0.00760 0.00095 0.01506 0.01504 0.00087 -0.10785 0.02682 -0.06296 -0.06592 0.19969 -0.00367 -0.03889 0.00010 0.00204 0.00944 0.08258 0.03611 -0.04468 -0.15410 -0.03729 0.00095 -0.01174 0.01041 0.01199 0.02143 -0.04553 -0.05077 -0.14266 0.13436 -0.06704 -0.00755 0.02415 -0.00417 -0.01125 0.00223 -0.08356 -0.03334 0.11313 0.19310 0.13561 0.01233 0.00299 -0.16640 -0.10113 -0.06024 -0.06028 0.03739 -0.05098 -0.04464 0.17731 0.06126 -0.04857 0.02529 0.19573 0.08695 0.02337 0.02654 0.01621 -0.09963 -0.01124 -0.04780 -0.00483 -0.13544 -0.27408 -0.20545 -0.01318 -0.05657 -0.09673 0.13759 -0.05326 0.07792 0.08436 -0.06788 0.12214 -0.03951 -0.23996 0.00100 -0.03869 -0.10474 0.01863 0.95833 -0.20578 -2.86890 -0.64875 -20.23950 0.04412 0.05726 0.02611 0.03605 0.07750 -0.02066 -0.11181 1.11755 2.24247 3.97441 -0.12548 0.01440 -0.00907 -0.07221 -0.09326 -0.21574 0.47548 -1.82773 -5.31408 -12.01784 0.03090 -0.02724 0.03224 0.01891 -0.00118 -0.13246 0.23509 0.84349 0.84476 0.57359 -0.00103 0.01854 0.00792 0.00327 0.00998 -0.00008 -0.01011 0.00031 -0.00227 -0.00237 0.00126 -0.00865 0.01404 0.00272 0.00255 -0.00002 0.00451 -0.00330 0.00262 0.00312 0.00620 0.00323 -0.01405 0.00026 -0.01425 0.00050 -0.00323 -0.00282 0.00218 -0.00022 -0.00394 -0.00566 0.01240 0.01221 -0.00606 -0.00059 0.00181 0.00123 -0.00021 0.00193 0.00672 -0.01127 -0.00511 -0.00834 0.01129 -0.00000 0.00763 -0.00219 -0.00083 -0.00121 0.00716 0.00182 0.02103 -0.00165 -0.00258 0.00314 0.00052 0.00197 -0.00459 -0.00268 0.01170 0.00298 0.03457 -0.00270 -0.00425 0.00529 0.00092 0.00347 -0.00785 -0.00457 0.03017 -0.13387 0.02173 0.04190 -0.04250 0.00593 -0.05538 0.01160 -0.00700 -0.00063 0.01497 -0.03432 0.06222 0.01018 -0.01733 -0.00978 -0.01767 -0.00662 0.01346 -0.00636 -0.00808 0.09581 0.05691 -0.00111 0.04580 0.00326 0.04101 -0.00348 -0.00212 0.00448 -0.03674 -0.00946 -0.11162 0.00873 0.01399 -0.01738 -0.00444 -0.01723 0.03218 0.01893 0.04837 -0.20739 0.03303 0.06454 -0.06664 0.00767 -0.08104 0.02273 -0.01062 -0.00419 0.02417 -0.05300 0.10176 0.01589 -0.02773 -0.01273 -0.02505 -0.00624 0.01626 -0.00884 -0.01055 0.14909 0.08960 -0.00333 0.07075 0.00402 0.06273 0.00398 -0.00496 0.00357 -0.05917 -0.01477 -0.20104 0.00019 0.01360 -0.06151 0.00579 0.01395 -0.03752 -0.03501 0.02283 -0.21564 0.04084 0.07370 -0.07361 0.05366 -0.14194 0.00703 -0.08231 0.02933 0.04123 -0.05384 0.09507 0.02273 -0.02097 -0.10977 -0.06102 -0.06145 0.10650 -0.00209 -0.03722 0.15028 0.09790 0.00456 0.07997 0.02832 0.09360 -0.05808 -0.06617 0.05272 -0.00998 -0.01480 -0.25446 -0.00859 0.03543 -1.09605 -0.28607 -3.26656 -1.39046 -2.58496 -0.02378 -0.03805 -0.00260 0.02545 -0.03464 0.36955 0.15658 1.37688 -0.10855 -0.17491 0.01548 0.00062 0.06495 -0.01960 -0.02934 -1.85668 -0.03291 0.22008 1.01072 0.34085 -0.03711 0.01622 0.02947 -0.01078 0.00942 -0.23059 0.25591 1.99950 0.34231 0.07166 0.00611 0.01067 0.00144 0.01338 -0.01479 0.00066 0.00010 -0.00018 0.00417 0.00024 0.00441 -0.00303 0.00557 -0.00655 0.00593 0.00300 -0.00178 0.00135 0.00383 -0.00068 -0.00267 -0.00348 -0.00036 0.00253 0.00273 0.00101 0.00554 -0.00440 0.00084 0.00135 0.00776 -0.00549 0.00351 -0.00652 0.00601 -0.00124 0.00473 0.00066 0.00170 -0.00211 -0.00052 -0.00117 0.00108 -0.00369 0.00746 -0.00050 -0.00802 -0.00117 -0.00028 -0.00172 -0.01389 -0.00163 -0.03876 -0.00673 -0.00236 -0.00578 -0.00015 -0.00163 -0.00612 0.00133 -0.02245 -0.00263 -0.06293 -0.01101 -0.00390 -0.00946 -0.00018 -0.00249 -0.01079 0.00230 -0.07302 0.05286 -0.06414 0.09823 -0.06930 -0.00480 0.05674 -0.01673 -0.00344 0.00912 0.04767 0.02438 -0.02887 -0.00206 -0.03661 0.00571 0.01576 -0.00611 0.00017 0.00811 -0.09933 -0.05880 -0.07390 -0.04063 0.07454 -0.00381 -0.04291 -0.00746 -0.01932 -0.00531 0.05788 0.00643 0.18005 0.03585 0.01410 0.02931 -0.00066 0.00342 0.04907 -0.01065 -0.11007 0.08090 -0.09022 0.15310 -0.10721 -0.00567 0.08908 -0.02949 -0.01162 0.01640 0.07182 0.03695 -0.04934 -0.00305 -0.05631 0.00593 0.02401 -0.01199 0.00517 0.00786 -0.15048 -0.08954 -0.10368 -0.06119 0.11617 -0.00443 -0.06782 -0.01693 -0.03712 -0.00679 0.09954 0.01159 0.35058 0.06994 0.02765 0.04728 0.00088 0.00494 -0.05013 0.05608 -0.08694 0.08820 -0.07745 0.14888 -0.10601 -0.02849 0.10557 -0.02497 0.04391 0.01365 0.06050 0.03877 0.00916 0.00885 -0.05266 0.03798 0.02834 -0.01677 -0.05059 0.06788 -0.11930 -0.08928 -0.06427 -0.05788 0.11408 -0.02335 -0.08595 -0.00839 0.01517 0.00438 -0.02544 0.02097 0.33491 -0.04318 -0.06674 -2.00797 -0.10665 0.70867 -0.02940 -2.97112 -0.01474 0.02066 -0.00071 0.00844 -0.01713 -0.23645 0.13836 -0.50275 -0.14086 -0.27044 0.00747 0.00271 0.02945 0.00912 -0.01509 -0.06113 0.25473 1.95716 1.55439 1.27440 -0.02157 -0.01551 0.01215 -0.01597 0.00133 -0.34362 -0.22929 0.16180 0.28310 -0.03803 -0.00586 -0.00323 0.00334 -0.00623 0.00965 0.00005 0.00085 -0.00096 -0.00289 -0.00011 -0.00964 -0.00410 0.00009 0.00683 -0.00297 -0.00038 -0.00062 -0.00122 -0.00048 0.00204 0.00236 0.01474 -0.01764 -0.00413 0.00149 0.00113 0.00003 0.00022 -0.00005 0.00141 -0.00353 0.01257 0.01120 0.00639 -0.00008 -0.00034 -0.00006 -0.00055 -0.00477 -0.00279 0.00684 -0.01719 -0.00638 0.00215 -0.00793 0.00083 -0.00048 -0.00002 -0.00086 0.00096 -0.01153 -0.00130 0.04192 0.01459 0.00626 0.00032 0.00065 0.00127 -0.00549 -0.00573 -0.01868 -0.00212 0.06808 0.02376 0.01020 0.00054 0.00106 0.00202 -0.00926 -0.00958 0.01687 0.14186 0.04877 -0.01067 0.02579 0.00392 -0.04024 0.00452 -0.00798 -0.01214 -0.08068 0.03284 0.14941 0.04887 0.02925 -0.00614 -0.01133 -0.00352 -0.01116 -0.01628 0.02774 -0.09205 0.13294 0.01884 -0.02154 0.00256 0.02889 -0.00851 0.00349 0.00083 0.05061 0.00592 -0.19476 -0.06776 -0.02873 -0.00273 -0.00325 -0.00554 0.03337 0.03322 0.02531 0.22017 0.07395 -0.01658 0.03931 0.00566 -0.06206 0.00903 -0.01732 -0.02271 -0.12179 0.05134 0.21755 0.07020 0.04236 -0.00673 -0.01806 -0.00904 -0.01556 -0.02271 0.04297 -0.14311 0.19812 0.02664 -0.03421 0.00486 0.04495 -0.01238 0.00099 -0.00157 0.09721 0.00825 -0.32588 -0.11120 -0.05356 0.04811 0.00198 -0.02085 0.04790 0.05542 0.00132 0.19244 0.05505 -0.00640 0.04888 0.00916 -0.06972 -0.00169 0.02989 -0.01147 -0.07859 0.05028 0.18507 0.05147 0.03416 -0.00043 -0.01726 0.01107 -0.01677 -0.01842 0.02096 -0.13229 0.15805 0.03908 -0.02874 0.00937 0.05669 -0.01684 0.06233 0.01823 0.11358 0.00330 -0.19706 0.01031 -0.01190 0.52430 0.56158 2.20531 2.31260 2.87929 -0.01467 0.01235 0.01185 -0.00670 -0.01457 -0.11190 -0.13511 -0.66878 -1.11498 -1.45695 0.02711 -0.00134 0.00204 0.03001 0.02284 0.21322 0.02080 0.52522 1.28368 1.71884 -0.00264 -0.00231 0.02233 0.00125 0.00158 -0.07032 0.12093 -0.78286 -0.89237 -1.16114 0.01169 -0.00318 0.00225 0.00794 -0.01410 0.00017 0.00732 0.00035 0.00150 0.00122 0.00161 0.00527 0.00929 -0.00115 0.00544 0.00125 -0.00238 0.00133 0.00332 0.00077 0.00325 -0.00915 0.01197 -0.00893 0.00025 -0.00038 -0.00321 0.00022 -0.00142 0.00093 0.00942 -0.00576 -0.00395 -0.01082 0.00718 0.00002 -0.00526 0.00219 0.00146 0.00046 0.00717 0.01716 0.00273 -0.00344 -0.00277 -0.00059 0.00084 0.00045 -0.00130 0.00087 0.02699 0.00401 -0.00459 0.00101 0.00933 -0.00000 0.00023 -0.00101 -0.00392 -0.00682 0.04033 0.00605 -0.00706 0.00156 0.01421 0.00015 0.00041 -0.00188 -0.00671 -0.01140 -0.00593 0.00422 0.01462 -0.06920 -0.06781 -0.00010 -0.00334 0.00028 0.01428 0.01916 -0.01329 -0.00722 -0.01058 0.06375 0.06114 -0.00125 0.00027 0.00291 -0.01121 -0.00292 0.08723 0.01139 -0.01104 0.00711 0.02372 -0.00261 0.00365 0.00254 -0.01859 -0.01060 -0.10024 -0.01705 0.02021 0.00056 -0.03313 0.00255 0.00011 0.00580 0.06048 0.05484 -0.00442 0.00698 0.01756 -0.09717 -0.09259 0.00256 -0.00128 0.00946 0.03015 0.04379 -0.02115 -0.00987 -0.01546 0.08748 0.08341 -0.00766 0.00466 0.00734 -0.02351 -0.01008 0.12435 0.01536 -0.01808 0.00552 0.02997 -0.00088 0.01156 0.01546 -0.04463 -0.02880 -0.16837 0.01647 0.07738 -0.05463 -0.05941 -0.18334 -0.07390 -0.04889 -0.50528 -0.02550 0.01132 -0.02986 0.00139 -0.01838 -0.06570 0.05102 0.00260 -0.11091 0.13099 0.02547 -0.02330 -0.00889 0.01207 0.02251 0.03084 -0.07166 -0.07655 -0.03425 -0.31693 -0.07940 0.03821 0.04324 0.00268 -0.00269 0.04787 -0.03480 -0.11580 0.05277 0.32463 0.49764 -0.03089 -0.00021 -0.05697 0.01969 -0.05192 -0.10343 1.80547 -1.65244 -6.68253 -8.62205 0.01918 -0.00743 -0.00829 0.02188 0.01657 -0.00330 0.47523 0.14774 0.44836 0.89026 -0.01416 -0.00335 0.00030 -0.02115 -0.01207 0.08248 -0.20793 -0.21345 -0.27453 -0.09028 -0.01759 0.00306 0.00984 -0.00145 0.01451 0.06656 -0.68423 0.32050 1.37635 2.24647 -0.01573 -0.00004 0.00553 -0.00763 0.00220 0.00155 -0.00069 -0.00206 0.00163 -0.00041 0.00526 -0.00299 -0.00367 0.02668 0.02019 0.00031 0.00105 0.00278 -0.00499 0.00406 0.01091 0.00197 0.00469 -0.01629 -0.02681 0.00174 0.00102 -0.00179 0.00473 0.00650 -0.00355 0.00005 0.00396 -0.00067 -0.00971 0.00106 0.00284 -0.00165 0.00000 -0.00307 0.04223 0.01029 0.00178 -0.01100 0.01513 0.00000 -0.00318 0.00201 0.00170 0.00520 -0.00276 -0.00070 -0.00056 -0.00070 -0.00154 -0.00114 0.00113 0.00324 -0.00503 0.00322 -0.00464 -0.00118 -0.00092 -0.00116 -0.00258 -0.00192 0.00191 0.00543 -0.00841 0.00553 0.00805 -0.00761 -0.03447 0.07337 0.04587 -0.00053 -0.00545 -0.00018 -0.00089 -0.00214 0.02819 0.00396 0.02813 -0.04769 -0.06197 0.00243 -0.00212 -0.00672 0.00673 -0.00489 -0.14786 -0.01477 -0.00237 -0.02044 -0.00744 0.00002 0.00327 -0.00436 0.00779 0.00237 0.01628 0.00409 0.00268 0.00385 0.00887 0.00681 -0.00687 -0.01874 0.02845 -0.02160 0.01094 -0.01112 -0.04959 0.10566 0.06546 -0.00051 -0.01026 -0.00165 0.00282 -0.00284 0.03958 0.00545 0.04024 -0.06837 -0.08939 0.00488 -0.00315 -0.01049 0.01293 -0.00673 -0.21383 -0.02146 -0.00337 -0.02976 -0.01088 0.00042 0.00589 -0.00884 0.01435 -0.00045 0.01060 0.00313 0.00540 0.00536 0.00944 0.00717 -0.00664 -0.02485 0.04801 -0.00046 0.01390 -0.00930 -0.04716 0.09852 0.06428 -0.00258 0.00243 0.00924 -0.02402 0.00121 0.04295 0.00657 0.03940 -0.06645 -0.08444 -0.00300 -0.00182 -0.00343 -0.00887 -0.00479 -0.18807 -0.01839 -0.00428 -0.02712 -0.00906 -0.00266 0.00049 0.00915 -0.00906 0.02739 0.02186 -0.01377 -0.03107 0.01569 -0.00127 0.07188 0.10486 -0.05686 -0.13776 -0.54738 0.00088 0.00637 -0.00554 0.02702 0.03023 -0.02058 -0.08610 -0.03138 0.09827 0.07836 0.00909 0.00525 0.01459 -0.01963 -0.02657 0.00897 -0.02345 -0.00052 0.11026 0.12018 -0.05469 -0.00704 0.00969 -0.01173 -0.00936 -0.01126 -0.01119 -0.07595 0.08347 -0.00212 0.00207 0.00010 0.00027 0.00029 -0.00006 0.00006 -0.00030 -0.00004 0.00047 0.00040 0.00203 0.00021 0.00022 0.00058 0.00093 0.00001 0.00003 -0.00019 0.00001 -0.00023 0.00157 0.00030 -0.00001 -0.00013 -0.00049 -0.00009 -0.00021 0.00031 0.00026 0.00062 0.00012 0.00009 0.00049 0.00011 -0.00003 0.00005 -0.00002 -0.00014 -0.00038 -0.00066 0.00057 0.00014 0.00014 -0.00011 0.00078 -0.00005 0.00024 0.00011 -0.00021 -0.00021 -0.00239 -0.00117 0.00001 0.00094 -0.00330 -0.00038 0.00075 0.00074 -0.00447 -0.00335 -0.00401 -0.00197 0.00002 0.00155 -0.00550 -0.00063 0.00124 0.00138 -0.00725 -0.00529 0.03051 -0.01822 -0.01957 0.08322 0.05101 -0.00110 -0.00074 0.00024 -0.00790 -0.00936 0.01233 0.02105 0.01398 -0.08941 -0.02686 0.00134 -0.00242 -0.00318 0.00153 -0.00556 -0.11787 -0.02870 0.00816 0.01041 -0.04179 0.00215 0.00504 -0.00477 0.00736 -0.00323 0.01392 0.00729 0.00003 -0.00516 0.01863 0.00178 -0.00388 -0.00788 0.01932 0.01076 0.04522 -0.02631 -0.02828 0.11951 0.07381 -0.00194 -0.00233 0.00008 -0.01054 -0.01368 0.01871 0.03096 0.01996 -0.12864 -0.03811 0.00167 -0.00339 -0.00414 -0.00257 -0.01187 -0.17026 -0.04179 0.01176 0.01467 -0.06029 0.00309 0.00940 -0.00796 0.01239 -0.00323 0.01080 0.00202 -0.00086 -0.00366 0.01889 0.00657 -0.00870 0.02546 0.09205 0.10263 0.03355 -0.02550 -0.02616 0.11661 0.06524 0.00109 0.00535 0.00059 -0.01077 -0.00945 0.01133 0.02419 0.01867 -0.11997 -0.03986 0.00506 -0.00319 -0.00707 0.03248 0.01610 -0.15003 -0.03560 0.01099 0.01496 -0.05515 0.00199 -0.00209 -0.00222 -0.00352 -0.01806 0.00622 -0.03307 -0.01289 0.02073 -0.02354 0.03745 0.05928 -0.31595 -0.48667 -0.80515 0.00865 -0.01686 -0.00990 0.03551 0.02395 -0.00365 -0.02610 -0.03167 -0.05946 -0.11836 0.00453 0.00058 -0.00039 -0.02730 -0.02344 0.02335 0.01913 -0.06655 -0.17176 -0.25810 -0.04083 -0.00866 0.00352 -0.00285 -0.01592 0.00418 0.04596 0.00873 0.12259 0.12804 0.00006 0.00021 0.00010 -0.00031 0.00009 0.00007 -0.00011 0.00003 0.00031 0.00041 -0.00182 -0.00037 -0.00002 0.00046 0.00015 -0.00002 0.00030 0.00001 -0.00045 -0.00030 -0.00193 -0.00044 0.00011 -0.00014 -0.00102 -0.00006 -0.00017 0.00013 -0.00019 -0.00002 0.00021 -0.00048 -0.00014 0.00060 -0.00074 -0.00001 -0.00010 -0.00003 0.00051 0.00052 0.00167 0.00025 -0.00019 -0.00026 0.00085 0.00006 -0.00002 -0.00010 0.00008 0.00006 -0.07760 -0.00481 0.02568 -0.08771 -0.11294 0.00109 0.00125 -0.00522 0.01511 0.00971 -0.11366 -0.00167 0.04027 -0.14468 -0.17838 0.00452 -0.00285 0.01607 0.04451 0.05286 -0.10582 0.01089 0.03674 -0.14867 -0.17316 -0.03876 -0.01356 -0.13912 -0.19588 -0.33112 -0.04499 -0.00820 0.03731 -0.06697 -0.04781 0.06136 -1.40583 0.23527 1.14754 1.38954 0.00429 -0.00012 -0.00106 0.00346 0.00402 -0.00010 0.00112 -0.00030 -0.00260 -0.00280 -0.00395 0.00026 0.00065 -0.00242 -0.00224 0.00039 -0.00065 0.00102 0.00375 0.00430 -0.00101 0.00009 0.00182 -0.00572 -0.00491 -0.00002 0.00103 0.00032 0.00061 0.00165 0.00295 0.00012 -0.00010 0.00063 0.00071 -0.02134 -0.00093 -0.00392 0.00284 -0.00163 0.00490 0.00020 -0.00011 0.00104 0.00115 -0.03411 -0.00147 -0.00598 0.00464 -0.00268 -0.00295 0.04127 0.00369 -0.01120 0.00417 -0.00432 -0.03769 -0.01056 -0.01543 0.01019 0.00932 0.01085 -0.01780 0.00002 0.00568 0.02230 -0.01135 -0.00953 -0.00192 0.00732 0.01935 -0.02647 -0.00207 -0.00452 -0.01122 0.00181 0.02196 -0.02969 -0.01586 0.02224 -0.01532 -0.00054 -0.00115 -0.00411 -0.00372 0.08267 0.00251 0.00393 -0.00862 0.00378 -0.00484 0.05816 0.00659 -0.01632 0.00540 -0.01065 -0.08817 -0.02419 -0.03267 0.01894 0.01856 0.01553 -0.02644 0.00034 0.00868 0.04688 -0.02420 -0.00262 -0.01063 0.01445 0.02876 -0.03702 -0.00153 -0.00678 -0.01616 0.00118 0.05335 -0.06100 -0.03282 0.04700 -0.04629 -0.00480 0.01011 0.00584 -0.00621 0.68586 0.04741 0.24981 -0.15942 0.09800 -0.00258 0.05399 0.00522 -0.00702 -0.00439 0.07901 0.03672 0.01508 -0.02374 0.02866 0.01865 0.01483 -0.03517 -0.00075 0.00718 -0.17082 -0.01647 -0.14431 0.14626 -0.05438 0.02681 -0.03415 -0.00561 -0.01224 -0.00816 0.04538 -0.02711 -0.02786 -0.00219 -0.01047 -0.03658 -0.01225 -0.04927 -0.01518 -0.02467 9.01559 0.67812 3.02942 -3.58904 -0.07665 0.01468 -0.00329 -0.00205 0.00371 -0.02095 0.25397 -1.17708 -0.51871 -1.24989 0.86718 0.00472 0.00095 0.01506 0.01061 0.00278 -0.45870 -0.41635 -0.38602 0.65357 1.13560 0.01707 0.00358 0.00551 -0.01520 0.00203 0.15278 0.62703 -1.21953 -1.22845 1.74244 0.00125 -0.00133 0.00196 0.00322 -0.00180 -0.00170 0.00016 0.00252 -0.00415 0.00210 -0.00239 0.00373 0.00515 0.00067 0.00376 0.00067 0.00251 0.00163 -0.00172 0.00677 0.00321 -0.01217 -0.00375 0.00108 -0.00604 -0.00039 -0.00781 0.00279 -0.00099 0.00002 0.00263 -0.00929 0.00265 0.00302 -0.00202 -0.00260 -0.00566 0.00281 -0.00553 -0.00168 -0.00174 0.01635 -0.00204 -0.00555 0.00709 -0.00226 0.01045 0.00090 -0.00297 -0.00067 -0.00365 0.05050 -0.00965 -0.01348 0.01397 0.00198 0.00151 -0.00350 -0.00437 -0.00060 -0.00544 0.08733 -0.01902 -0.02800 0.02873 0.00820 0.04388 -0.00033 -0.00275 -0.01104 -0.00530 0.05331 -0.00407 -0.02624 0.04109 -0.35264 -0.12131 -0.04684 0.02617 -0.07255 -0.01003 0.02969 -0.01102 -0.01561 0.01806 -2.30480 3.45160 0.05970 2.20428 -2.35331 0.00016 -0.00280 0.00149 -0.00010 -0.00005 -0.00788 0.00525 0.00117 -0.00087 -0.00223 0.00072 -0.00217 0.00015 0.00113 -0.00063 -0.00361 0.00776 0.00133 0.00519 -0.00086 0.00122 -0.00122 -0.00007 -0.00051 -0.00062 0.00134 0.00074 -0.00040 -0.00372 0.00563 -0.01273 -0.00252 0.01031 0.01111 0.00630 -0.00068 0.00187 0.01323 -0.00213 0.00233 -0.01326 -0.00315 0.01987 0.01776 0.01112 0.01930 -0.00198 -0.01968 -0.00286 0.00166 -0.00204 -0.00194 0.01858 0.01374 0.00700 -0.41141 -0.00174 0.09960 -0.02976 0.07579 0.02943 0.00344 0.01904 -0.00319 -0.00286 -1.91635 -0.66298 -4.14245 -2.67330 4.14009 -0.00126 0.00309 0.00027 0.00016 0.00057 0.00359 -0.00200 0.00380 0.00264 -0.00498 -0.00180 0.00054 -0.00316 0.00057 0.00069 0.00203 -0.00124 -0.00261 0.00292 0.00166 -0.00110 -0.00256 -0.00077 0.00070 0.00019 0.00558 0.00264 0.00348 0.00530 -0.00587 0.01788 -0.04900 -0.01043 0.00499 -0.01776 0.00186 -0.00228 -0.00338 -0.00295 -0.00051 0.03125 -0.08451 -0.02082 0.01102 -0.03537 0.00858 -0.04081 0.01269 -0.00107 -0.01098 0.01731 -0.05159 -0.00859 0.02530 -0.04189 -0.35843 0.08232 -0.08085 0.05643 -0.04535 0.00420 -0.03051 -0.01188 0.00892 -0.01935 -2.23799 -3.35161 1.08021 1.53163 -2.80170 0.00095 -0.00000 -0.00050 -0.00067 -0.00050 0.00433 0.00304 -0.00204 -0.00427 0.00666 0.00010 0.00120 -0.00026 -0.00047 0.00106 -0.00001 -0.00517 0.00216 0.00286 0.00029 -0.00060 0.00368 0.00124 -0.00004 0.00015 -0.00737 -0.00653 0.00309 -0.00196 -0.00142 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 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 8 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 9 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 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 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|8 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|9 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10437 0.88465 0.19482 0.24155 0.20639 0.75472 0.47174 0.53233 0.47769 0.47533 0.27340 0.21479 0.21708 0.13308 0.02607 0.03001 0.04316 0.01244 0.01219 0.02291 0.01389 0.01351 0.27032 0.48520 0.04483 -0.03219 0.00731 0.00734 0.01105 1.10459 0.88458 0.19059 0.23420 0.19923 0.77202 0.46764 0.53459 0.47668 0.50821 0.27285 0.18632 0.22202 0.11141 0.02195 0.04970 0.08407 0.01734 0.01370 0.01595 0.01405 0.01294 1.09536 0.89602 0.27839 0.24875 0.26479 0.86646 0.63190 0.58156 0.60788 0.59846 0.44556 0.29412 0.35526 -0.25922 -0.06135 -0.07248 -0.08147 0.01220 0.00655 0.01334 0.01017 0.01019 1.09592 0.89550 0.25752 0.21006 0.26717 0.93090 0.58387 0.50726 0.60370 0.78758 0.39341 0.13761 0.34739 -0.06691 0.04341 0.04565 0.04677 0.00839 0.00729 0.01945 0.00943 0.01419 1.09580 0.89555 0.22061 0.27893 0.24844 0.91113 0.51862 0.62366 0.56968 0.79122 0.33510 0.33699 0.33457 0.03458 -0.00276 -0.00286 -0.00838 0.00978 0.00534 0.01047 0.00995 0.01117 1.13246 0.85527 0.15317 0.14917 0.14286 0.61070 0.34308 0.33544 0.32297 0.08108 0.09820 0.08966 0.07076 -0.00116 -0.00152 0.00824 0.00676 0.03182 0.05369 0.05754 0.03344 0.05749 1.07784 0.91689 0.39973 0.39821 0.38218 1.07183 0.79585 0.79327 0.77039 0.88596 0.61061 0.60969 0.57513 -0.06556 0.06363 0.04726 0.04294 0.00040 0.00067 0.00065 0.00024 0.00039 1.07784 0.91688 0.39380 0.39005 0.39607 1.07221 0.78819 0.78224 0.79003 0.88750 0.59167 0.58335 0.61003 -0.09435 0.04465 0.05249 0.04866 0.00027 0.00048 0.00055 0.00041 0.00074 0.26564 0.56210 0.31052 0.00034 0.00406 0.00287 0.00382 1.10432 0.88499 0.22220 0.18760 0.22988 0.73855 0.53003 0.46805 0.54369 0.47529 0.30915 0.16283 0.34226 0.12099 0.00942 -0.00014 0.00945 0.01013 0.01121 0.00829 0.01181 0.01885 0.27194 0.48265 0.04808 -0.00687 0.00910 0.00726 0.00537 0.27069 0.46982 0.04439 0.00770 0.00781 0.00326 0.01084 0.27192 0.48228 0.04774 -0.00724 0.00755 0.00411 0.01008 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H C N N N B F F H C H H H -0.356120 0.206143 -0.394651 0.257578 -0.145573 -0.227607 0.368888 -0.378195 -0.333775 -0.149351 -0.398847 0.182463 0.185492 0.183554 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 9 11 C C N N N B F F C -0.149977 -0.394651 0.257578 -0.145573 -0.227607 0.219537 -0.378195 -0.333775 0.152662 -1.00000 75.448 -11.467 99.380 12.226 0.712 80.533 71.004 -5.149 90.643 11.298 4.772 78.907 -27.1523 0.0001 0.0004 0.0004 6.4582 28.8730 67.5789 75.9211 109.3447 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 65.4929 73.0995 108.5175 141.1985 217.0652 314.9963 341.8520 425.1926 478.6389 630.6311 674.4155 730.0270 772.3885 830.1359 860.8167 892.6143 1033.0123 1055.3308 1074.6808 1086.7002 1108.8104 1151.9116 1161.9819 1283.0633 1306.4021 1376.5313 1448.4079 1478.0446 1489.1972 1520.2965 1568.1296 2340.8695 3057.6070 3131.8571 3165.7283 3288.8055 7.3477 1.0893 6.2313 4.7114 4.4141 8.4133 4.7530 5.1147 9.9860 3.9494 6.1533 4.6789 2.8002 1.7979 5.0011 6.0284 3.5684 2.0305 2.7078 1.2914 1.5401 1.3152 2.0162 9.7958 4.8746 5.6194 1.3230 2.7025 1.0394 1.3576 5.7414 1.0788 1.0334 1.1060 1.1039 1.0993 0.0186 0.0034 0.0432 0.0553 0.1225 0.4918 0.3273 0.5448 1.3479 0.9254 1.6490 1.4692 0.9842 0.7300 2.1834 2.8300 2.2435 1.3324 1.8426 0.8985 1.1156 1.0282 1.6039 9.5014 4.9017 6.2735 1.6352 3.4784 1.3581 1.8488 8.3183 3.4829 5.6923 6.3915 6.5181 7.0055 6.4101 0.4270 1.4657 5.1517 2.1082 4.3022 2.5189 10.8693 0.4536 5.1394 5.5952 0.6339 45.6089 62.4907 186.1441 152.9486 7.1414 58.5821 38.6131 146.4506 105.6465 0.2349 193.1642 67.1307 26.6400 0.8667 6.4142 15.4418 12.2193 14.2285 24.8470 546.7789 64.8622 21.4249 5.9005 0.2170 -0.15 -0.10 0.11 -0.32 -0.18 0.25 -0.01 -0.05 -0.05 -0.04 -0.03 0.04 0.18 0.06 -0.15 0.20 0.05 -0.21 -0.08 -0.07 0.00 0.16 -0.02 -0.20 -0.15 0.17 0.26 -0.27 -0.32 0.00 -0.10 -0.04 0.15 -0.14 0.02 0.26 -0.06 0.01 0.12 -0.16 -0.17 0.16 0.03 0.00 -0.02 0.07 0.01 -0.05 -0.01 -0.01 -0.00 0.04 0.01 -0.03 -0.01 -0.00 0.00 -0.03 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.03 -0.01 0.11 0.59 0.43 0.13 -0.30 -0.48 -0.25 -0.20 -0.17 -0.14 0.11 -0.20 -0.22 0.19 -0.20 -0.12 0.02 -0.02 -0.01 0.04 0.03 0.07 -0.08 -0.09 0.00 -0.09 -0.04 -0.01 -0.01 -0.11 0.21 -0.10 0.22 -0.15 0.11 0.04 0.12 -0.04 0.26 0.09 0.00 0.43 -0.08 0.09 0.35 0.24 -0.06 0.24 0.21 -0.06 0.20 -0.10 -0.12 0.31 -0.15 -0.13 0.10 -0.10 -0.17 0.09 -0.05 0.00 -0.06 -0.01 0.02 -0.04 -0.05 -0.09 0.02 -0.01 0.00 -0.17 0.19 0.01 -0.06 0.07 0.01 0.16 -0.09 0.23 0.01 -0.05 0.25 -0.05 -0.01 0.12 -0.22 0.03 0.41 0.22 -0.15 0.44 0.07 0.07 -0.07 0.10 0.08 -0.10 -0.12 0.01 0.07 0.21 0.11 -0.18 0.11 0.08 -0.10 -0.08 0.03 0.04 -0.09 -0.04 0.04 -0.02 -0.04 -0.02 0.10 -0.15 0.13 -0.13 0.04 -0.08 -0.18 0.00 0.05 -0.44 0.24 -0.16 -0.46 -0.13 0.25 0.00 -0.23 0.26 -0.07 0.00 -0.21 -0.08 0.02 -0.22 0.02 0.02 -0.19 -0.18 0.01 -0.11 -0.19 0.02 -0.14 -0.05 0.04 -0.22 0.09 0.02 0.06 0.06 -0.26 0.29 0.18 0.06 0.19 0.10 0.05 0.05 0.05 0.15 0.11 0.22 -0.01 0.24 0.04 0.49 0.11 0.15 0.11 0.18 0.15 0.01 0.01 0.22 -0.07 0.05 0.15 0.01 -0.13 -0.06 0.06 0.18 -0.07 0.12 0.12 0.07 0.12 -0.11 -0.01 -0.13 -0.02 -0.13 -0.03 -0.04 0.06 -0.10 0.16 -0.01 -0.23 0.07 -0.11 -0.01 -0.19 -0.14 0.02 -0.27 0.06 -0.35 -0.30 -0.30 0.20 -0.40 0.01 0.20 -0.12 -0.09 0.40 -0.23 0.14 0.17 0.06 -0.16 -0.04 -0.07 -0.03 -0.17 -0.00 0.22 -0.00 0.08 -0.10 -0.05 0.02 -0.07 0.04 -0.13 -0.02 -0.18 0.07 -0.21 -0.12 -0.04 0.06 0.08 0.11 0.23 -0.09 0.25 0.03 0.45 0.12 0.17 0.05 0.19 0.02 -0.04 -0.09 0.07 -0.09 -0.07 0.01 -0.07 -0.07 -0.07 0.05 0.01 -0.08 0.09 -0.04 -0.05 0.05 -0.13 0.03 -0.08 0.32 0.37 0.25 0.11 -0.23 -0.33 -0.07 0.14 -0.16 0.56 -0.05 0.09 -0.04 -0.04 0.07 -0.06 -0.03 0.05 -0.06 -0.08 0.14 -0.07 -0.18 -0.04 0.08 -0.43 -0.06 0.22 0.17 -0.02 -0.04 0.08 0.10 -0.13 -0.04 -0.04 0.02 -0.05 -0.03 0.11 0.24 -0.21 -0.01 -0.06 0.01 -0.03 -0.02 0.02 0.01 0.33 -0.42 0.28 -0.05 0.17 -0.03 -0.11 0.25 -0.00 -0.10 0.23 0.00 -0.02 0.04 0.03 0.14 0.01 -0.13 0.46 0.08 -0.34 -0.04 -0.08 0.08 -0.27 -0.02 0.16 0.31 0.05 -0.21 -0.14 -0.07 0.15 0.14 -0.13 0.00 -0.04 -0.00 -0.02 0.00 0.06 -0.02 0.22 -0.18 0.14 -0.09 0.14 0.01 0.05 -0.03 0.00 -0.04 0.18 -0.04 -0.10 0.32 -0.07 0.05 -0.11 -0.02 0.53 -0.23 -0.16 -0.17 -0.16 0.13 0.03 0.09 -0.01 -0.06 -0.15 0.12 0.22 -0.09 -0.10 -0.04 0.02 0.02 -0.01 -0.01 -0.01 0.02 0.05 -0.03 -0.04 0.14 -0.11 -0.11 0.30 -0.04 -0.12 0.31 -0.05 -0.11 0.28 -0.04 -0.11 0.29 -0.04 -0.06 0.05 0.01 0.45 0.42 -0.54 -0.13 -0.03 0.15 0.01 -0.03 -0.05 -0.09 0.06 0.00 0.07 0.13 -0.06 0.16 -0.16 0.01 -0.02 0.01 -0.01 -0.01 0.03 -0.01 0.24 -0.20 0.15 0.04 -0.13 0.01 0.05 -0.13 0.01 0.03 -0.09 0.02 0.07 -0.14 0.03 -0.14 -0.05 0.11 0.79 0.16 -0.52 0.09 0.04 -0.09 0.02 0.01 0.00 0.04 -0.01 -0.01 -0.03 -0.04 0.02 -0.03 0.08 -0.03 0.01 -0.00 0.01 -0.01 -0.04 0.02 -0.05 0.07 -0.04 -0.00 0.02 -0.00 -0.03 0.05 -0.01 -0.01 0.00 0.01 -0.00 -0.01 0.01 0.02 -0.01 -0.03 -0.10 -0.06 0.07 -0.03 -0.02 0.02 0.00 0.00 0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.03 0.30 0.36 0.20 -0.08 -0.13 -0.18 -0.10 -0.08 0.06 0.53 0.53 0.28 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.04 -0.00 -0.01 0.01 -0.01 -0.05 -0.05 0.01 0.10 0.06 -0.15 0.10 -0.01 -0.02 -0.00 0.00 -0.01 -0.01 0.04 -0.01 -0.02 0.03 0.01 -0.24 -0.05 0.50 -0.04 -0.08 -0.14 0.17 0.12 -0.16 -0.12 -0.26 0.67 0.01 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.00 0.00 -0.02 -0.00 0.05 0.24 0.15 0.02 0.25 0.18 -0.12 0.11 -0.05 0.06 0.03 0.09 -0.02 -0.13 -0.07 -0.06 -0.18 -0.16 0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.02 0.00 -0.01 0.26 -0.38 0.59 0.03 0.03 0.05 -0.08 0.13 -0.10 0.08 -0.24 0.02 -0.12 0.13 -0.08 0.02 0.05 0.05 -0.04 0.14 0.01 -0.04 -0.01 -0.05 -0.02 -0.05 -0.04 0.08 0.11 0.15 -0.01 -0.09 -0.04 -0.02 -0.00 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 0.18 -0.01 0.21 -0.07 -0.02 -0.11 0.20 -0.25 0.29 -0.20 0.64 -0.03 0.29 -0.22 0.21 0.15 -0.04 0.19 0.41 -0.42 0.39 0.05 0.09 0.09 -0.01 -0.06 -0.04 -0.09 -0.08 -0.15 -0.05 0.11 -0.03 0.02 -0.01 0.03 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.05 0.06 -0.11 -0.05 -0.01 -0.07 0.07 -0.09 0.15 -0.15 0.49 -0.01 0.15 -0.07 0.09 -0.00 -0.00 0.00 0.02 -0.02 0.01 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.01 -0.02 -0.02 0.02 0.03 0.04 -0.11 -0.08 -0.05 0.02 -0.01 -0.01 -0.01 0.01 0.02 0.70 0.65 0.25 0.00 0.00 0.01 -0.02 0.02 -0.02 0.01 -0.04 0.00 -0.02 0.02 -0.02 -0.04 -0.03 -0.07 0.24 -0.48 0.15 -0.06 0.03 -0.02 -0.02 0.03 -0.01 0.02 -0.03 0.01 0.04 0.07 0.08 -0.03 0.09 -0.09 0.01 -0.01 0.01 0.01 -0.02 0.00 0.12 -0.50 0.61 0.01 -0.04 -0.00 0.03 -0.06 0.02 0.00 0.00 0.00 0.04 -0.04 0.02 -0.00 -0.00 0.01 -0.01 0.02 -0.01 0.01 -0.00 -0.00 0.06 0.01 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.11 -0.03 0.08 0.32 -0.57 -0.11 0.25 0.08 -0.18 -0.02 0.65 -0.11 0.08 -0.09 0.07 -0.40 0.63 -0.28 0.05 -0.09 0.05 0.02 -0.11 -0.01 -0.04 0.01 -0.05 -0.01 0.07 0.02 -0.07 0.12 -0.10 0.01 -0.01 0.01 0.01 -0.01 0.00 0.04 -0.28 0.39 -0.02 0.08 -0.01 -0.07 0.12 -0.05 -0.03 0.05 -0.01 -0.06 0.07 -0.04 0.03 0.17 0.11 0.07 0.15 0.15 -0.20 -0.24 -0.38 0.10 -0.02 0.13 -0.25 0.15 -0.28 0.29 -0.08 0.37 0.05 0.01 0.08 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.22 -0.00 -0.23 -0.05 0.00 -0.07 0.08 -0.10 0.17 -0.08 0.17 -0.04 0.17 -0.08 0.11 0.03 -0.03 0.04 0.29 -0.41 0.23 0.08 0.11 0.16 -0.08 -0.15 -0.17 -0.12 0.32 -0.04 0.08 -0.26 0.01 -0.03 0.01 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.08 -0.06 0.16 0.03 0.08 0.07 -0.04 0.07 -0.28 0.13 -0.41 0.01 -0.26 0.01 -0.11 -0.06 -0.02 -0.09 -0.11 0.05 -0.12 0.21 -0.09 0.25 0.04 0.31 0.18 -0.13 0.05 -0.16 0.01 -0.18 -0.06 -0.07 0.06 -0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 0.06 -0.02 0.17 -0.03 -0.14 -0.10 0.14 -0.20 0.45 -0.07 0.13 -0.05 0.45 -0.11 0.23 0.01 0.00 0.01 -0.00 0.02 0.01 0.00 -0.03 -0.00 -0.03 0.04 -0.02 -0.00 0.02 0.00 0.01 -0.02 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.06 -0.13 0.04 -0.35 0.29 -0.26 -0.09 0.64 0.12 -0.24 0.32 -0.33 -0.07 -0.06 -0.13 -0.07 -0.11 -0.14 -0.04 0.19 0.02 0.15 -0.17 0.13 -0.02 0.03 -0.02 0.01 -0.02 0.00 0.02 -0.04 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.00 0.00 -0.04 -0.00 -0.06 -0.27 0.38 0.41 -0.09 0.18 -0.02 0.28 0.56 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.01 0.03 -0.27 0.19 -0.37 0.56 0.16 -0.41 0.35 -0.16 0.32 0.04 0.01 0.06 0.03 0.05 0.06 -0.00 -0.05 -0.02 -0.08 0.04 -0.09 0.02 -0.00 0.02 0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.05 -0.01 -0.20 0.32 0.51 0.08 -0.39 -0.04 0.40 0.49 0.08 -0.16 0.38 -0.07 0.39 -0.43 0.37 0.17 -0.35 0.10 0.07 -0.22 0.02 0.01 0.00 0.02 -0.07 0.10 -0.06 -0.04 0.06 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 0.03 0.00 -0.01 0.04 0.00 -0.12 0.18 0.04 -0.01 0.05 0.00 0.01 0.21 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 0.04 0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 0.65 -0.50 -0.57 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.05 -0.00 0.48 0.41 -0.10 -0.26 -0.01 -0.36 -0.34 0.17 0.49 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.08 0.02 -0.05 -0.52 -0.45 0.09 0.01 0.00 -0.02 -0.37 0.20 0.57 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.02 -0.08 0.23 0.19 -0.06 0.52 0.02 0.73 -0.18 0.08 0.25 -0.03 -0.05 -0.07 0.35 0.59 0.72 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 1 6 7 7 7 5 9 9 1 6 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 1 6 7 7 7 5 9 9 1 6 1 1 1 12.00000 1.00783 12.00000 14.00307 14.00307 14.00307 11.00931 18.99840 18.99840 1.00783 12.00000 1.00783 1.00783 1.00783 132.05446 473.52888 1914.24447 2228.79742 -0.45637 0.45028 0.76745 0.71184 0.70225 0.01127 -0.53387 0.55144 -0.64101 asymmetric 1 0.18291 0.04525 0.03886 3.81126 0.94280 0.80974 249328.4 94.23 105.17 156.13 203.15 312.31 453.21 491.85 611.76 688.65 907.34 970.33 1050.35 1111.29 1194.38 1238.52 1284.27 1486.27 1518.39 1546.23 1563.52 1595.33 1657.34 1671.83 1846.04 1879.62 1980.52 2083.94 2126.58 2142.62 2187.37 2256.19 3367.99 4399.21 4506.04 4554.78 4731.86 0.094964 0.103476 0.104420 0.060469 -506.196915 -506.188403 -506.187459 -506.231411 64.932 29.299 92.504 0.000 0.000 0.000 0.889 2.981 40.547 0.889 2.981 29.092 63.155 23.337 22.865 1 0.597 1.971 4.284 2 0.599 1.967 4.068 3 0.606 1.942 3.295 4 0.615 1.912 2.788 5 0.646 1.815 1.983 6 0.702 1.645 1.336 7 0.721 1.592 1.203 8 0.787 1.415 0.875 9 0.835 1.297 0.714 0.153591e-27 -27.813635 -64.043262 0.735885e+16 15.866810 36.534680 0.506091e-41 -41.295772 -95.087028 1 0.315095e+01 0.498441 1.147704 2 0.282019e+01 0.450278 1.036803 3 0.188795e+01 0.275991 0.635492 4 0.143960e+01 0.158242 0.364366 5 0.912378e+00 -0.039825 -0.091701 6 0.598550e+00 -0.222899 -0.513245 7 0.542536e+00 -0.265571 -0.611501 8 0.411319e+00 -0.385821 -0.888385 9 0.349828e+00 -0.456145 -1.050313 0.242479e+03 2.384674 5.490914 1 0.369037e+01 0.567070 1.305728 2 0.336417e+01 0.526877 1.213180 3 0.245304e+01 0.389704 0.897327 4 0.202396e+01 0.306202 0.705055 5 0.154040e+01 0.187634 0.432042 6 0.127991e+01 0.107180 0.246791 7 0.123780e+01 0.092650 0.213334 8 0.114744e+01 0.059731 0.137537 9 0.111023e+01 0.045413 0.104567 0.100000e+01 0.000000 0.000000 0.596463e+08 7.775583 17.903943 0.508807e+06 5.706553 13.139823 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -17.1275 6.5566 -5.8025 19.2356 -122.5980 -47.3054 -76.3886 17.4434 -28.3661 8.6776 -40.5007 34.7919 5.7087 17.4434 -28.3661 8.6776 -753.1084 -78.6624 -166.9660 -148.1430 7.3639 -169.5401 -237.5497 -29.3329 -46.3460 24.3251 -4325.3610 -924.7555 -783.7345 -31.9870 -1088.4089 -86.1196 91.7482 -698.5636 105.8791 -689.2090 -957.5359 -300.5709 90.8903 -184.1210 -22.5995 0 -506.2918795 4.722E-9 3.317E-5 0.0949642 0.1034761 -506.1884034 -506.1874592 -506.2314108 -30.1112468,25.8669433,4.2443035,12.9687224,-21.0895286,6.4516024 C01 [X(C3H5B1F2N3)] -1.3977687 4.1401815 -0.7275132 -0.0722132 -0.2182579 -0.0096482 0.0097845 0.1612654 0.1146074 0.0715492 -0.1893417 -0.083012 0.1630881 -0.0101437 -0.055956 -0.0148641 0.0546137 -0.0789967 -0.0560772 -0.0750043 0.0922642 -0.2283506 0.0677383 -0.0885892 -0.0385431 -0.2435537 -0.0708653 0.0101743 -0.0975833 -0.246724 -0.0754978 0.2495717 0.1069837 0.2526703 -0.869254 0.0306057 0.1000702 0.0530595 0.0712356 -0.4030234 -0.0145026 -0.2666875 0.0427018 0.418105 0.3041102 -0.2563649 0.2321392 -0.4711319 -0.2009011 0.2308073 0.229337 -0.0350535 -0.5875401 -0.1569131 0.1277475 0.1891974 -0.0325365 1.4887539 -0.017833 0.0645357 0.0098064 1.6302474 -0.1234768 0.0978693 -0.1924575 1.5388819 -0.7586739 -0.0734277 -0.2963403 -0.1529261 -0.7142287 -0.2285015 -0.3835608 -0.1771905 -0.9986614 -0.7815656 -0.2835811 0.2284905 -0.1860552 -0.9719652 0.3223498 0.1930625 0.4085073 -0.7763917 -0.4441017 0.2041182 0.1102106 0.2142048 -0.4159317 -0.0712365 0.1061826 -0.0661777 -0.3352705 0.3079407 -0.1684545 -0.0568787 -0.1326773 0.6570953 -0.0431097 -0.0455424 -0.0899938 0.2024614 -0.0524523 -0.1163881 0.0323025 -0.0008812 -0.1232957 0.0293742 0.0139143 0.0331052 0.0895439 0.0401828 0.0530931 -0.0679385 -0.0187633 0.0554323 -0.0437242 -0.0942481 0.0528514 -0.002953 0.0168142 0.09726 0.0701785 0.0505959 -0.05099 0.0157765 0.1152236 -0.0811112 -0.047706 75.4475484|-11.466507|99.3796649|12.2256348|0.7119076|80.5325892 0.000007499 -0.000011282 0.000003011 0.000016386 0.000026182 -0.000015174 0.000000975 0.000019828 0.000037476 0.000042215 0.000007139 0.000025737 -0.000004795 -0.000144459 -0.000008953 -0.000061627 0.000057613 -0.000036496 0.000018560 0.000025769 0.000022742 0.000006499 0.000027984 -0.000001585 0.000001116 0.000020100 0.000046302 -0.000001265 0.000002534 0.000028259 -0.000018887 0.000024432 -0.000015937 0.000007102 -0.000017180 -0.000037313 -0.000006986 -0.000033656 -0.000029771 -0.000006791 -0.000005003 -0.000018297 126.86000639999999 AuxInfo=1/0/N:11,1,3,7,8,9,6,5,4/E:(5,6)/CRV:2.3,3.3,4.4,7.2,8.2/rA:14nC3HC3NN2N2B4FFHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s7;s7;s7;s4;s11;s11;s11;/rC:2.871,1.7586,1.005;3.2514,2.3993,1.7831;3.063,.4185,.7486;2.0434,2.2088,.0354;1.7245,1.2127,-.7986;2.3323,.1417,-.3781;3.9569,-.6461,1.5775;4.6809,.095,2.6008;3.0981,-1.5876,2.2617;4.7557,-1.2592,.8712;1.5179,3.5394,-.168;2.3304,4.2508,-.328;.8817,3.512,-1.0512;.9262,3.8512,.6948;