Gaussian 16 GINC-IRENE3264 ZOUBRITL OH_H-H+ ES64L-G16RevC.01 13-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 102.8666 1 1 AuxInfo=1/0/N:8,1,3,14,6,5,4,15/CRV:2.3,3.3,4.3/rA:16nC3HC3NNBHCHHHHHC3OH/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;/rC:2.6444,1.5898,1.0696;2.6023,2.1074,2.014;3.2414,.4073,.7564;2.0408,2.104,-.056;2.9728,.2288,-.614;4.0252,-.5484,1.6512;3.2824,-.5578,-1.1627;1.2963,3.3543,-.1555;1.805,4.0426,-.8317;.2808,3.1593,-.5013;1.2454,3.7998,.8348;4.1634,-.2553,2.795;4.4746,-1.5548,1.2002;2.2572,1.2489,-1.0807;1.7989,1.4116,-2.4255;1.5755,.5537,-2.7939; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=OH_H-H+.log nprocshared=64 mem=60GB chk=OH_H-H+.chk # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,8=5,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=5,18=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 OH_H-H+ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 3 3 4 4 5 5 6 6 8 8 8 14 15 2 3 4 5 6 8 14 7 14 12 13 9 10 11 15 16 1.0777 1.3612 1.3769 1.4078 1.5259 1.4585 1.3521 1.0079 1.3306 1.1888 1.191 1.0908 1.0904 1.087 1.43 0.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 3 1 1 5 1 1 8 3 3 7 3 3 12 4 4 4 9 9 10 4 4 5 14 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 14 14 14 15 3 4 4 5 6 6 8 14 14 7 14 14 12 13 13 9 10 11 10 11 11 5 15 15 16 129.498 121.3209 109.1811 104.507 129.3745 126.1172 126.8445 108.254 124.9011 124.7769 110.2958 124.9267 118.0078 120.0666 121.9253 110.1925 110.1034 108.2459 110.5236 109.1431 108.5779 107.7621 126.119 126.119 109.5 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 1 14 14 14 1 1 8 8 3 3 7 7 4 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 4 4 5 5 5 5 14 14 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 5 6 5 6 8 14 8 14 7 14 7 14 12 13 12 13 9 10 11 9 10 11 5 15 5 15 4 15 4 15 16 16 -179.9827 0.4242 0.0709 -179.5222 0.2181 179.9633 -179.8303 -0.0851 179.7244 -0.033 -0.665 179.5776 -0.2913 179.5183 -179.8037 0.006 116.1518 -121.6804 -3.1328 -63.5531 58.6147 177.1623 0.0625 -179.9375 179.8139 -0.1861 -0.0182 179.9818 -179.7752 0.2248 -144.7766 35.2234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00484 0.00975 0.01090 0.01335 0.01984 0.02414 0.02436 0.03824 0.04731 0.05154 0.07559 0.07833 0.15618 0.15998 0.16005 0.16014 0.16049 0.16147 0.16331 0.17909 0.22725 0.23876 0.24715 0.25158 0.25360 0.25500 0.25872 0.29767 0.34728 0.34777 0.35195 0.36276 0.37320 0.41431 0.45127 0.46534 0.48374 0.52195 0.56448 0.57317 0.67158 -6.61771156e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.03680 2.57742 2.59753 2.66102 2.89054 2.76682 2.53248 1.90927 2.50282 2.24523 2.24934 2.05808 2.05720 2.05398 2.46385 1.82054 2.25977 2.11845 1.90496 1.82428 2.26003 2.19887 2.22716 1.88211 2.17388 2.18240 1.91160 2.18919 2.05549 2.09571 2.13198 1.91589 1.91175 1.88280 1.92191 1.91777 1.91330 1.90183 2.10969 2.27167 1.98144 3.13963 -0.00591 0.00130 3.13894 0.00851 3.14110 -3.13604 -0.00344 -3.13773 0.00132 0.00764 -3.13651 0.00337 -3.13594 3.14023 0.00092 1.96978 -2.20118 -0.11958 -1.16142 0.95081 3.03241 0.00426 -3.13529 3.13720 -0.00234 -0.00350 3.13580 3.13553 -0.00836 3.12487 -0.01419 0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00008 0.00002 -0.00006 -0.00001 0.00009 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00005 -0.00001 -0.00002 -0.00000 0.00003 -0.00001 -0.00007 0.00007 0.00011 -0.00000 -0.00010 0.00007 0.00000 -0.00007 -0.00004 0.00003 0.00001 -0.00000 -0.00004 -0.00000 -0.00002 0.00000 0.00007 -0.00002 -0.00004 0.00006 -0.00006 -0.00014 -0.00004 0.00000 0.00010 -0.00056 0.00018 -0.00068 0.00005 0.00045 -0.00006 0.00035 -0.00015 -0.00012 -0.00002 0.00000 0.00010 0.00044 0.00038 0.00044 -0.00041 -0.00047 -0.00042 -0.00009 -0.00025 0.00062 0.00046 0.00009 0.00027 -0.00041 -0.00024 0.00047 0.00028 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00006 0.00003 -0.00005 0.00002 0.00002 -0.00005 -0.00002 0.00007 -0.00001 -0.00001 0.00002 -0.00011 0.00004 0.00007 -0.00003 0.00004 -0.00001 0.00004 0.00002 -0.00001 0.00004 -0.00007 -0.00002 0.00000 0.00005 -0.00005 -0.00004 0.00026 0.00022 -0.00004 -0.00008 -0.00035 -0.00022 -0.00008 0.00005 -0.00013 0.00002 -0.00010 0.00006 0.00018 0.00010 0.00014 0.00006 0.00015 0.00024 0.00022 0.00001 0.00009 0.00008 -0.00003 -0.00004 0.00009 0.00008 0.00000 0.00002 0.00016 0.00017 -0.00005 -0.00006 0.00000 0.00002 -0.00009 0.00002 -0.00005 -0.00003 0.00006 -0.00000 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00001 0.00011 0.00002 -0.00007 0.00002 0.00005 -0.00006 -0.00009 0.00014 0.00009 -0.00001 -0.00008 -0.00004 0.00004 0.00000 -0.00007 0.00007 -0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00007 0.00005 -0.00002 0.00001 0.00001 -0.00011 0.00012 0.00018 -0.00004 0.00002 -0.00090 -0.00004 -0.00076 0.00010 0.00032 -0.00003 0.00026 -0.00009 0.00007 0.00008 0.00014 0.00016 0.00059 0.00062 0.00066 -0.00040 -0.00038 -0.00034 -0.00012 -0.00029 0.00071 0.00054 0.00010 0.00029 -0.00025 -0.00006 0.00042 0.00021 2.03680 2.57744 2.59745 2.66104 2.89049 2.76679 2.53254 1.90927 2.50276 2.24524 2.24934 2.05809 2.05720 2.05399 2.46396 1.82056 2.25970 2.11847 1.90500 1.82422 2.25994 2.19901 2.22725 1.88210 2.17380 2.18236 1.91163 2.18919 2.05542 2.09579 2.13197 1.91592 1.91173 1.88279 1.92192 1.91771 1.91335 1.90180 2.10970 2.27168 1.98133 3.13975 -0.00573 0.00126 3.13896 0.00760 3.14106 -3.13680 -0.00334 -3.13741 0.00128 0.00789 -3.13660 0.00343 -3.13585 3.14037 0.00108 1.97037 -2.20056 -0.11892 -1.16182 0.95043 3.03207 0.00414 -3.13558 3.13791 -0.00181 -0.00340 3.13609 3.13528 -0.00842 3.12529 -0.01398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.000956 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.170343e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 3 3 4 4 5 5 6 6 8 8 8 14 15 2 3 4 5 6 8 14 7 14 12 13 9 10 11 15 16 1.0778 1.3639 1.3746 1.4081 1.5296 1.4641 1.3401 1.0103 1.3244 1.1881 1.1903 1.0891 1.0886 1.0869 1.3038 0.9634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 3 1 1 5 1 1 8 3 3 7 3 3 12 4 4 4 9 9 10 4 4 5 14 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 14 14 14 15 3 4 4 5 6 6 8 14 14 7 14 14 12 13 13 9 10 11 10 11 11 5 15 15 16 129.4755 121.3782 109.146 104.5234 129.4902 125.9859 127.6068 107.8371 124.5539 125.0421 109.5263 125.4313 117.771 120.0755 122.1534 109.7722 109.5351 107.8767 110.1174 109.8803 109.6239 108.9666 120.8762 130.1572 113.5283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 1 14 14 14 1 1 8 8 3 3 7 7 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 4 4 5 5 5 5 14 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 5 6 5 6 8 14 8 14 7 14 7 14 12 13 12 13 9 10 11 9 10 11 5 15 5 15 4 15 4 15 16 179.8877 -0.3388 0.0747 179.8482 0.4874 179.972 -179.6817 -0.1971 -179.7785 0.0754 0.4375 -179.7086 0.1928 -179.676 179.9218 0.053 112.8602 -126.1183 -6.8516 -66.5442 54.4773 173.744 0.2442 -179.6386 179.7485 -0.1343 -0.2004 179.668 179.6527 -0.4788 179.0417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 1 No pseudopotential on this center. 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.8666 AuxInfo=1/0/N:8,1,3,14,6,5,4,15/CRV:2.3,3.3,4.3/rA:16nC3HC3NNBHCHHHHHC3OH/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;/rC:2.6444,1.5898,1.0696;2.6023,2.1074,2.014;3.2414,.4073,.7564;2.0408,2.104,-.056;2.9728,.2288,-.614;4.0252,-.5483,1.6512;3.2824,-.5578,-1.1627;1.2963,3.3543,-.1555;1.805,4.0426,-.8317;.2808,3.1593,-.5013;1.2454,3.7998,.8348;4.1634,-.2553,2.795;4.4746,-1.5548,1.2002;2.2572,1.2489,-1.0807;1.7989,1.4116,-2.4255;1.5755,.5537,-2.7939; 0.000000 1.077723 0.000000 1.361153 2.209147 0.000000 1.376916 2.144801 2.231633 0.000000 2.189657 3.251536 1.407782 2.167092 0.000000 2.610811 3.034670 1.525901 3.726588 2.615839 0.000000 3.162710 4.202088 2.148538 3.138738 1.007863 2.910388 0.000000 2.536068 2.822530 3.646814 1.458515 3.576203 5.093247 4.501487 0.000000 3.214972 3.532492 4.219079 2.101306 3.994539 5.671953 4.843178 1.090819 0.000000 3.243127 3.580826 4.233214 2.099878 3.980846 5.692110 4.823242 1.090394 1.792443 0.000000 2.626089 2.468935 3.936839 2.074054 4.223070 5.224905 5.208428 1.087031 1.774600 1.768007 0.000000 2.947643 2.937612 2.333495 4.266173 3.643216 1.188775 4.065903 5.473072 6.098134 6.131849 5.366633 0.000000 3.640775 4.192834 2.359622 4.570406 2.954315 1.190988 2.828239 6.003209 6.525855 6.534970 6.263610 2.080635 0.000000 2.211394 3.230076 2.247639 1.352070 1.330610 3.717457 2.078922 2.492385 2.841048 2.809163 3.346606 4.573583 4.240331 0.000000 3.600370 4.564929 3.635066 2.480404 2.461433 5.041570 2.770161 3.029790 3.076152 3.010255 4.079105 5.968515 5.394876 1.430000 0.000000 4.140444 5.155997 3.924457 3.180585 2.609649 5.193746 2.609532 3.857790 4.009452 3.704240 4.879888 6.211929 5.366920 1.970533 0.960000 0.000000 3.7282480 1.7592812 1.2059828 -10.41152 -10.41064 -6.93264 -1.30277 -1.24474 -1.14802 -0.98352 -0.93892 -0.85121 -0.81110 -0.79581 -0.71782 -0.69289 -0.68739 -0.66061 -0.63567 -0.61466 -0.59837 -0.57973 -0.55449 -0.53104 -0.49901 -0.49840 -0.43402 -0.08267 -0.03010 -0.02032 0.00227 0.00989 0.01881 0.02729 0.02921 0.03907 0.04191 0.05170 0.06079 0.06439 0.07192 0.07986 0.08607 0.09264 0.09475 0.09977 0.10502 0.10874 0.11707 0.12407 0.12725 0.13581 0.14017 0.14595 0.14964 0.15732 0.16951 0.17056 0.17555 0.17949 0.19011 0.19713 0.20256 0.20920 0.21175 0.22108 0.23325 0.24320 0.24820 0.25342 0.26121 0.26704 0.27622 0.28618 0.29230 0.29597 0.30783 0.31860 0.33524 0.34737 0.36525 0.37626 0.40102 0.42476 0.42796 0.43696 0.45159 0.45507 0.50173 0.51885 0.53245 0.54371 0.55410 0.57840 0.58888 0.60601 0.62091 0.62384 0.64130 0.65460 0.66601 0.66928 0.68854 0.69472 0.72369 0.74701 0.76698 0.78446 0.78521 0.81054 0.81406 0.83319 0.85380 0.88249 0.91774 0.92598 0.93910 0.96203 1.00231 1.00832 1.03259 1.05579 1.08248 1.10411 1.11501 1.12826 1.14007 1.16786 1.17106 1.23184 1.24458 1.27719 1.34435 1.35967 1.37058 1.38305 1.43757 1.45232 1.46762 1.54778 1.56115 1.58593 1.59586 1.61980 1.62312 1.65982 1.67372 1.68305 1.68782 1.70255 1.73544 1.73902 1.76814 1.81045 1.83113 1.83911 1.85489 1.93969 1.94413 1.98287 2.01329 2.02557 2.03982 2.08840 2.09857 2.10488 2.11893 2.14307 2.18620 2.19135 2.24944 2.27952 2.39515 2.41800 2.44572 2.48797 2.49321 2.52583 2.55304 2.57628 2.59458 2.60681 2.62880 2.66085 2.68265 2.72677 2.74264 2.76696 2.79815 2.81580 2.85005 2.88100 2.89089 2.91403 2.96718 2.97118 2.99237 3.02003 3.06650 3.12863 3.15156 3.28121 3.34816 3.45547 3.56796 3.61526 3.70106 3.75256 3.76202 3.81439 3.85581 3.86879 3.93642 3.99764 4.08382 4.64452 4.87769 4.95172 5.01426 5.24310 5.41158 5.67927 14.70253 23.76145 23.79193 23.98709 24.18055 35.51643 35.67505 49.93200 25 26 27 28 29 30 31 32 33 34 O|O|O|O|O|V|V|V|V|V -0.55449 -0.53104 -0.49901 -0.49840 -0.43402 -0.08267 -0.03010 -0.02032 0.00227 0.00989 0.00222 0.01143 0.01015 0.00173 0.00047 -0.00042 0.00083 -0.00256 0.00939 -0.01339 0.00358 0.01855 0.01598 0.00272 0.00077 -0.00068 0.00134 -0.00445 0.01554 -0.02207 -0.05452 -0.02004 -0.03602 0.07040 0.11201 -0.11281 -0.07497 0.02719 0.00798 -0.00826 -0.00931 0.05373 0.02829 0.04880 0.06310 -0.06412 -0.04892 0.00555 -0.01545 0.00634 0.02992 -0.01366 0.00284 -0.02015 -0.02667 0.02916 0.02675 0.01078 -0.02173 0.01518 -0.01127 -0.05109 -0.04362 -0.00758 -0.00307 0.00253 -0.00403 0.02059 -0.05142 0.07346 -0.08756 -0.02636 -0.05290 0.11622 0.18327 -0.18098 -0.11541 0.04389 0.00911 -0.01610 -0.01902 0.07725 0.03475 0.07783 0.10328 -0.10260 -0.07763 0.00603 -0.01536 0.00937 0.04586 -0.02111 0.00204 -0.03343 -0.04413 0.04683 0.04160 0.01286 -0.03044 0.01777 0.02138 -0.07865 -0.10399 -0.01789 0.00733 -0.00363 -0.00280 0.01231 -0.07951 0.29583 -0.06870 -0.00338 -0.04455 0.08111 0.15884 -0.27805 -0.21662 0.08099 0.06407 -0.03112 0.00090 0.03293 0.04493 0.06192 0.09189 -0.15854 -0.14390 0.02109 -0.13709 0.00836 0.02444 -0.00621 0.02128 -0.02067 -0.04134 0.07683 0.06641 0.04231 -0.11147 0.00717 0.14054 0.04049 0.48197 0.10736 -0.01371 -0.10617 1.02881 1.13631 10.70434 0.93130 0.00532 -0.00140 0.05418 0.01572 0.01798 -0.10677 -0.16012 0.08486 1.25009 -0.41403 -0.01211 -0.00279 -0.10651 -0.01549 0.01581 -0.03868 -0.28782 0.21454 -3.41836 1.36807 -0.05473 -0.00788 -0.01965 -0.01065 -0.00608 0.06227 -0.08222 0.33935 -2.82368 1.84859 -0.00016 -0.00193 0.00048 0.00762 0.00102 -0.00218 0.00925 0.00601 -0.00164 -0.00995 0.00753 0.00820 0.00471 -0.01248 -0.00297 0.00145 -0.00847 0.00904 -0.00089 -0.00186 0.00304 -0.01896 -0.00022 -0.01138 0.00505 0.00424 -0.00982 -0.00038 0.00007 -0.00755 -0.00282 0.00482 0.00263 -0.01399 0.01811 0.01187 -0.01598 0.00370 0.00127 0.00149 0.00593 -0.00354 -0.00128 0.00307 -0.01019 -0.00598 0.00545 -0.00284 0.00322 -0.00523 0.01780 -0.00954 0.00399 0.00086 0.00248 -0.00091 0.00353 0.00672 -0.00753 -0.00969 0.02117 -0.00848 0.00715 0.00108 0.00311 -0.00128 0.00753 0.01442 -0.01719 0.00112 0.01719 -0.01723 -0.00218 0.00001 0.00587 -0.01172 0.02888 -0.06433 0.39859 -0.43622 0.02563 0.01207 0.00181 0.00041 0.00023 -0.00771 -0.00478 -0.67996 2.56886 -3.03231 -0.00391 -0.00116 -0.00154 0.00592 0.00929 -0.01198 -0.01013 0.00464 -0.00072 -0.00258 -0.00257 0.00195 -0.00034 0.00349 0.00519 -0.00680 -0.00683 -0.00178 0.00597 -0.00506 -0.00037 -0.00431 -0.00033 -0.00167 -0.00230 0.00306 0.00332 -0.00233 0.00666 -0.01081 -0.00795 -0.02895 0.00277 0.00057 0.00006 -0.00018 0.00128 0.00420 -0.00012 -0.00544 -0.01274 -0.04685 0.00452 0.00094 0.00012 -0.00029 0.00208 0.00689 -0.00015 -0.00855 -0.03534 0.09137 0.01403 -0.02360 0.13105 0.05489 -0.00548 0.00205 -0.00626 0.01438 -0.06562 -0.09699 -0.02411 -0.01862 0.07545 0.03183 -0.00417 -0.00190 0.00273 0.00711 0.01534 0.07424 -0.01340 0.00428 -0.03747 -0.01485 0.00620 0.02317 0.00477 -0.00555 0.03294 0.12433 -0.01313 -0.00270 -0.00066 0.00063 -0.00532 -0.02103 -0.00366 0.01471 -0.06045 0.13492 0.02221 -0.04011 0.21400 0.08445 -0.00389 0.00055 -0.00807 0.02249 -0.10190 -0.13961 -0.03770 -0.03122 0.12284 0.04923 -0.00253 0.00267 0.00211 0.01436 0.02384 0.10812 -0.02248 0.00728 -0.06086 -0.02316 0.01050 0.04239 0.00842 -0.00841 0.07498 0.21564 -0.00174 0.00001 0.00189 0.01077 -0.04943 0.00222 -0.06139 0.40221 -0.05244 0.09387 0.00184 -0.02631 0.19927 0.17134 -0.01300 0.04247 -0.01563 0.14621 -0.06399 -0.10298 0.01645 -0.00850 0.11544 0.10018 -0.02616 -0.05445 -0.03735 -0.15319 0.01335 0.05706 0.03227 0.01196 -0.05725 -0.04959 0.03671 0.09353 -0.06954 0.02425 0.08558 0.01455 -0.42162 -0.08974 0.05505 0.02194 -0.42917 0.99358 -10.55697 4.25489 -0.01192 0.06733 0.07098 0.00581 -0.01442 0.07267 0.11800 0.29437 1.38374 0.90769 -0.01856 -0.09331 -0.16152 -0.03618 0.00760 0.02731 -0.23804 -0.71064 -2.97247 -1.46943 -0.01349 0.04677 -0.09008 -0.01227 -0.00852 0.00670 -0.12836 -0.26131 -1.07379 -0.23342 -0.00097 -0.00506 0.02256 -0.00358 -0.00233 -0.00666 0.00864 0.00225 -0.00308 0.00291 0.00319 0.00151 0.00531 0.01724 0.00725 0.00959 -0.01765 0.00773 -0.00126 -0.00298 0.00664 -0.00887 -0.00336 0.00619 0.00137 0.01397 -0.00315 0.00555 0.00187 0.00411 0.00662 0.00026 0.00927 -0.00505 -0.01058 0.02994 0.01629 -0.00682 -0.00016 -0.00305 -0.00116 -0.00036 0.00916 0.01052 0.00815 -0.01328 -0.01568 -0.00097 0.00176 -0.00340 -0.00449 -0.00504 -0.00260 -0.00045 -0.00156 0.00094 -0.00462 -0.01153 -0.00415 0.00098 -0.00699 -0.00834 -0.00418 -0.00071 -0.00248 0.00155 -0.00762 -0.01926 -0.00684 0.00153 -0.01602 0.02602 -0.01481 0.14579 -0.06475 0.02574 0.13738 -0.02985 -0.00826 -0.00047 -0.03714 -0.01532 -0.02585 0.08066 -0.04050 0.01623 0.07176 -0.03447 0.00162 0.01753 -0.01554 0.04174 0.02124 -0.03739 0.01030 -0.00464 -0.04476 -0.00129 -0.00420 -0.00054 0.01895 0.02803 0.01133 0.00177 0.00730 -0.00529 0.02537 0.06858 0.01996 -0.00176 -0.02406 0.04053 -0.02382 0.22609 -0.10056 0.03966 0.20748 -0.04667 -0.00974 0.00009 -0.05084 -0.02717 -0.03886 0.12566 -0.06145 0.02456 0.11081 -0.04872 -0.00064 0.02316 -0.01691 0.05958 0.03251 -0.05789 0.01769 -0.00748 -0.06791 -0.00433 -0.00555 -0.00217 0.05211 0.01738 0.03740 0.00965 0.01748 -0.00820 0.07446 0.13928 0.04800 -0.07487 -0.03977 0.03079 -0.02259 0.22472 -0.10659 0.05688 0.33285 -0.04004 -0.06996 -0.02249 -0.04967 -0.00445 -0.04192 0.12193 -0.06686 0.03552 0.14662 -0.14416 0.08493 0.09529 -0.04736 0.06848 0.02870 -0.05989 0.01316 -0.00947 -0.10786 0.00263 -0.00703 0.01048 0.14154 0.00448 0.00803 -0.00576 0.03096 -0.04061 0.20566 0.46929 0.94930 0.49761 -0.04108 0.02469 -0.01430 0.01085 -0.04225 0.07545 0.28632 0.26364 -0.48963 0.13883 0.00535 -0.01891 0.01255 0.01357 -0.01692 0.02667 0.05128 -0.70361 0.84453 -0.26991 -0.10460 0.04378 -0.01641 -0.01004 -0.01859 0.03278 -0.22762 -0.22700 -0.01450 -0.08532 0.00382 0.00024 0.00346 -0.00179 -0.00793 0.00933 -0.00650 -0.00175 -0.00262 0.00922 -0.00519 0.00136 -0.00004 0.00311 0.01460 -0.01703 0.00974 -0.00282 -0.00042 0.00115 -0.00408 0.00083 -0.00065 0.00545 0.00763 -0.01035 0.00082 0.00039 -0.00371 0.00032 -0.00265 0.00144 -0.00122 0.01255 -0.00074 -0.00370 -0.01503 0.00106 0.00352 0.00289 0.00221 0.00160 0.00259 -0.00525 0.00515 -0.00348 0.00949 -0.00737 0.00342 0.00687 0.00740 0.00632 -0.00778 -0.00119 0.00096 -0.00013 -0.00317 -0.01905 -0.00691 -0.01078 0.01173 0.01029 -0.01260 -0.00192 0.00152 -0.00020 -0.00528 -0.03143 -0.01163 -0.01770 -0.03395 -0.01852 0.03747 -0.13698 -0.04577 -0.07894 0.09267 -0.02326 0.00090 0.01653 -0.04092 0.02434 0.00811 -0.08214 -0.03058 -0.04425 0.04745 -0.03106 -0.02012 -0.02783 0.02895 -0.04738 0.03170 0.04503 0.01640 0.02069 -0.02612 -0.00807 -0.01852 -0.01192 -0.03247 -0.03016 0.03826 0.00559 -0.00427 0.00037 0.01746 0.09908 0.04199 0.05353 -0.05500 -0.02479 0.05702 -0.21373 -0.07037 -0.11698 0.13714 -0.03858 0.00182 0.02813 -0.05657 0.03101 0.01213 -0.12801 -0.04529 -0.06615 0.07275 -0.04428 -0.03165 -0.04487 0.04399 -0.07196 0.04322 0.06918 0.02494 0.03108 -0.04138 -0.01778 -0.02910 -0.01734 -0.08263 -0.04729 0.07532 0.01213 -0.01485 0.00240 0.04709 0.31035 0.01735 0.19695 -0.04645 -0.01206 0.05437 -0.20575 -0.07449 -0.17916 0.22871 -0.06421 0.00520 0.01919 -0.07256 0.01144 0.01707 -0.12224 -0.05174 -0.10179 0.13212 -0.03780 -0.06300 -0.05695 0.03977 -0.06895 0.05129 0.06776 0.02811 0.04298 -0.02998 0.03646 -0.05693 -0.07280 -0.13306 -0.05366 0.04742 0.02454 -0.00995 0.01789 -0.07812 -0.49332 0.12329 -1.09015 -0.00984 -0.01306 -0.01707 -0.03029 -0.01624 -0.10156 0.24348 0.09565 -0.03384 -0.10823 0.01165 0.02132 0.05973 0.00099 -0.01074 -0.06076 0.12750 -0.35305 0.12671 -0.19705 -0.01527 -0.00912 0.04054 0.01186 -0.01964 -0.00121 -0.02289 -0.24723 0.02649 -0.73293 0.00268 -0.00252 -0.00061 0.00018 -0.00719 -0.00139 -0.00453 -0.00140 0.00137 0.00433 -0.00349 0.00703 -0.00012 -0.00120 0.01269 0.00342 0.00454 -0.00177 0.00008 0.00644 -0.00687 -0.01042 -0.00099 -0.00013 0.01034 0.00105 0.00855 -0.00319 -0.00278 -0.00397 -0.00161 0.00290 0.00014 0.00178 0.01128 -0.00256 0.01976 -0.00794 0.00141 0.00446 -0.00234 -0.00218 0.00089 -0.00098 -0.00233 0.00302 -0.01164 -0.00293 0.00210 0.00434 0.01061 0.01947 -0.00145 -0.00022 0.00023 -0.00008 -0.00069 -0.00581 0.00146 -0.01324 0.01632 0.03031 -0.00227 -0.00036 0.00035 -0.00013 -0.00119 -0.00978 0.00251 -0.02242 -0.03117 -0.08380 -0.03071 -0.01104 0.04478 0.14518 0.02406 -0.00147 0.00364 0.01059 0.00928 0.10325 0.12270 0.01769 0.02426 0.08218 0.01343 -0.00242 -0.00822 -0.02208 -0.03360 -0.10859 0.14253 0.02678 -0.01033 -0.03863 -0.00752 -0.00350 -0.00906 0.01217 -0.04126 -0.07408 0.00756 0.00125 -0.00122 0.00055 0.00519 0.04312 -0.01219 0.10417 -0.04519 -0.10840 -0.03879 -0.01703 0.06984 0.24245 0.04327 0.00279 0.00864 0.02336 0.00994 0.13533 0.15528 0.02071 0.03819 0.13724 0.02339 -0.00880 -0.01858 -0.05027 -0.04120 -0.14181 0.17849 0.03415 -0.01627 -0.06430 -0.01393 -0.00485 -0.02486 0.03220 -0.05647 -0.17841 0.00221 0.00295 0.00364 0.00223 -0.02863 -0.16662 0.08787 -0.49038 -0.01002 -0.03119 -0.02601 -0.00975 0.03430 0.27863 0.06355 0.03787 -0.05432 0.15966 0.00239 0.04056 0.11489 0.01791 0.02000 0.15913 0.02998 -0.03562 0.14771 -0.19101 -0.02320 -0.03577 0.14372 0.02525 -0.01148 -0.07665 -0.00245 0.09134 0.10340 0.25109 -0.06150 -0.06796 0.00728 0.00250 -0.00899 -0.00774 -0.22004 -1.52627 0.51631 -3.49548 0.00454 0.01064 -0.00251 0.00158 0.00697 0.10454 0.05179 -0.00917 -0.08539 -0.05660 -0.01551 -0.00763 0.02194 0.00521 0.00138 0.05170 0.10382 0.28312 0.58008 0.36906 -0.01172 0.02121 0.04025 0.00493 -0.00602 -0.02728 0.07972 0.47705 0.76758 1.06709 -0.00212 -0.00504 0.01443 0.00084 0.00411 0.00375 0.00329 -0.00341 -0.00390 -0.00006 0.00595 0.01161 0.00556 0.00425 -0.00599 -0.00677 -0.00734 0.00082 0.00025 -0.00439 -0.00343 -0.02507 -0.00352 0.00196 -0.00764 -0.00634 -0.00223 0.00324 -0.00197 0.00248 0.00676 0.00276 0.00563 0.00362 -0.01552 -0.00911 0.00399 -0.00315 0.00061 -0.00250 -0.00293 -0.00542 0.00721 0.00084 0.00663 0.00277 -0.00539 -0.00176 -0.00056 0.00171 -0.00407 -0.01272 -0.00556 -0.00133 0.00024 -0.00082 0.00230 0.00107 -0.00622 -0.02077 -0.00907 -0.03458 -0.01386 -0.00387 0.00136 -0.00299 0.01202 0.00181 -0.04266 -0.09073 0.01664 0.00229 0.01853 0.00360 -0.00503 -0.00635 -0.00003 -0.22712 -0.11084 -0.29748 -0.03610 0.01421 -0.00266 -0.00013 -0.01095 0.00301 -0.13598 -0.87061 -0.91386 -1.37595 -0.00298 -0.00045 0.00265 -0.01248 -0.00405 -0.00881 0.01494 -0.00547 -0.00249 -0.00546 -0.00187 -0.00002 0.00083 -0.00759 -0.00232 -0.00536 0.01162 0.00710 0.00781 0.00900 0.00125 -0.00397 0.00020 0.00349 0.00123 0.00216 -0.00143 0.01148 0.00550 0.00498 -0.00090 0.00172 0.00111 0.00029 -0.00038 0.00037 -0.00331 -0.01213 0.02122 0.01151 -0.00148 0.00285 0.00178 0.00046 -0.00065 0.00064 -0.00554 -0.01992 0.03446 0.01924 0.00412 -0.01634 0.00586 -0.08258 0.01985 -0.00337 0.00580 -0.01094 0.00495 0.00139 0.01983 0.01156 0.01709 -0.04517 0.01200 -0.00215 0.00499 0.00706 -0.01575 0.01628 -0.01917 -0.02931 -0.01511 0.02000 -0.00561 0.00059 -0.00377 -0.00430 -0.00947 0.01407 0.00563 -0.01021 -0.00480 -0.00134 0.00265 -0.00260 0.01848 0.05767 -0.09412 -0.06665 0.00412 -0.02533 0.00826 -0.12194 0.02721 -0.00174 0.01775 -0.01721 0.00707 0.00293 0.03266 0.01923 0.02596 -0.06648 0.01683 -0.00076 0.00955 0.00503 -0.02522 0.03266 -0.02814 -0.04345 -0.02204 0.02950 -0.00784 0.00006 -0.00908 -0.00905 -0.01627 0.02424 -0.01911 -0.00452 -0.00910 -0.00103 -0.00254 0.00042 0.05909 0.30695 -0.58310 -0.15265 0.01060 -0.01851 0.00839 -0.11049 0.03610 -0.02390 0.03054 0.00342 -0.05371 -0.03416 0.03692 0.00635 0.02267 -0.06111 0.02530 -0.01947 0.02155 -0.02204 0.07661 0.05246 -0.01172 -0.04164 -0.01848 0.02854 -0.00645 -0.00054 0.00677 0.02534 -0.03315 0.01041 0.06441 -0.01982 0.05405 -0.00001 0.01093 -0.07559 0.49738 2.35533 -5.16631 -2.36113 -0.00299 0.00075 0.00748 0.01590 0.00964 -0.07699 0.11299 -0.00652 0.01682 0.02981 -0.03462 0.00482 -0.01919 0.00856 0.00072 -0.02099 0.01600 -0.12511 -0.04470 0.21634 -0.01182 -0.00071 -0.00108 -0.00051 -0.00572 0.02421 -0.03226 -0.13026 -0.08818 0.06849 0.00072 -0.00059 0.00088 -0.00384 0.00008 0.00188 -0.00513 -0.00267 -0.00040 0.00173 -0.00306 0.00154 -0.00099 0.00881 -0.00092 -0.00344 0.00528 -0.00121 -0.00199 -0.00009 -0.00322 -0.00315 -0.00332 0.01007 -0.00290 -0.00051 0.01017 -0.00281 0.00062 0.00192 -0.00052 0.00336 -0.00164 0.01802 -0.00745 0.00360 0.02399 -0.00929 0.00117 0.00030 0.00390 0.00325 0.00310 -0.00738 0.00428 -0.00306 -0.01320 -0.00217 0.00455 -0.00173 0.02481 0.01471 0.02088 -0.07876 0.02299 -0.00467 -0.02933 0.00770 0.00367 -0.00147 0.03349 0.02271 0.03332 -0.11804 0.03456 -0.00867 -0.07434 0.01151 0.00757 -0.01018 -0.00345 0.01238 0.00240 -0.04181 0.00815 0.03813 -0.20096 -0.07819 0.31951 0.20471 0.02573 -0.00011 0.00852 -0.03154 -0.00742 0.05434 -0.32617 -0.53854 1.32743 0.49728 -0.00117 -0.00174 -0.00090 -0.00000 -0.00059 0.00117 -0.00152 -0.00479 0.00542 0.00139 -0.00078 -0.00105 -0.00101 0.00391 -0.00074 -0.00089 -0.00201 0.00066 0.00310 0.00298 0.00045 -0.00032 0.00095 -0.00512 0.00147 -0.00119 0.00277 0.00281 -0.00418 -0.00222 -0.00294 0.01981 -0.00545 0.07725 -0.02117 0.00398 0.02931 -0.00608 0.00234 -0.00269 -0.00263 0.02988 -0.00640 0.11584 -0.03245 0.00535 0.07056 -0.02612 0.00327 -0.00701 -0.02558 0.01765 -0.01154 0.04145 -0.01825 -0.01492 0.11927 -0.15634 0.31448 0.17708 -0.00817 0.00648 -0.00242 0.03440 0.00756 -0.04371 0.11626 -0.75022 1.30387 1.10507 -0.00055 0.00191 -0.00008 0.00459 -0.00153 0.00015 -0.00162 0.00455 -0.00577 -0.00616 0.00224 0.00049 0.00078 -0.00089 0.00004 0.00148 0.00168 0.00490 -0.00357 -0.00020 0.00004 -0.00111 -0.00095 0.00429 -0.00083 0.00056 -0.00032 0.00216 -0.00119 -0.00215 -0.00613 -0.02167 -0.00770 0.00313 -0.00081 0.00064 0.00023 -0.00273 -0.00233 0.00824 -0.00991 -0.03081 -0.01060 0.00441 -0.00215 0.00329 -0.00421 -0.01839 -0.00226 0.00079 -0.00442 -0.00527 -0.00850 -0.00034 -0.00182 0.01039 -0.02353 -0.09541 0.34246 0.20103 0.00447 -0.00410 0.00390 -0.00086 0.00278 -0.00417 -0.04649 -0.24245 1.86080 0.15643 0.00001 -0.00119 0.00032 -0.00464 0.00133 -0.00135 -0.00063 -0.00124 0.00005 -0.00065 0.00081 0.00231 0.00135 -0.00267 0.00077 -0.00095 -0.00003 0.00046 0.00302 0.00162 -0.00008 0.00117 0.00020 0.00079 -0.00044 0.00058 -0.00091 -0.00414 0.00924 0.00014 -0.03712 -0.09556 0.13924 0.02451 0.00107 -0.00004 -0.00111 -0.00460 -0.00698 0.00719 -0.05858 -0.14918 0.22609 0.03976 0.00169 0.00043 -0.00428 -0.01088 -0.03112 0.00744 -0.01547 -0.07026 0.07292 0.01327 0.00290 -0.00168 0.00225 -0.05610 -0.03771 -0.07959 0.03727 -0.01685 -0.03873 -0.00495 0.01003 -0.00218 -0.04342 -0.13724 -1.02017 -0.34980 -0.00116 -0.00213 -0.00494 -0.00122 0.00330 0.01411 0.00233 -0.00034 0.00040 -0.00011 0.00196 0.00887 0.00086 -0.00010 0.00181 0.00796 0.00168 0.00037 0.00066 -0.00445 0.00480 0.00977 -0.01686 -0.00286 -0.00093 -0.00378 -0.00062 -0.00091 0.00136 -0.00414 -0.01776 -0.08782 -0.14209 -0.02460 0.00004 0.00006 0.00170 0.00867 0.00441 0.01069 -0.02707 -0.13581 -0.23089 -0.04014 -0.00041 0.00028 0.00679 0.03235 0.02950 0.03375 -0.01173 -0.06304 -0.08527 -0.01458 0.00061 -0.00063 -0.00821 -0.04639 0.02197 -0.10956 -0.00071 -0.00484 0.01046 0.00095 0.00110 -0.00783 0.16751 0.91047 0.45108 1.38072 -0.00103 0.00147 0.00838 0.00097 0.00333 0.01441 0.00302 -0.00034 -0.00005 -0.00253 -0.00176 -0.00691 -0.01519 -0.00293 0.00184 0.00818 0.00203 0.00136 0.00151 0.00447 -0.00239 -0.01030 -0.00117 -0.00005 -0.00082 -0.00384 -0.00053 0.00168 0.00125 0.00533 -0.00388 -0.00568 0.00177 0.00057 0.00159 -0.00085 0.00457 0.00962 0.00563 -0.01010 -0.00637 -0.00915 0.00270 0.00092 0.00264 -0.00138 0.00753 0.01541 0.00962 -0.01678 0.02892 0.01253 -0.00543 0.00098 -0.10291 0.07421 -0.17297 0.05742 0.00526 -0.02254 0.02586 -0.03690 0.01049 0.00348 -0.06062 0.04535 -0.11031 0.02035 -0.00320 0.01485 -0.00574 0.01630 -0.00455 -0.00072 0.03346 -0.02301 0.06142 0.01596 -0.01002 -0.03669 0.02234 0.03210 -0.00612 -0.00325 -0.00845 0.00338 -0.02061 -0.02804 -0.03904 0.05036 0.04864 0.01955 -0.00844 0.00254 -0.17090 0.12383 -0.27644 0.08916 0.00822 -0.03857 0.04418 -0.05891 0.01601 0.00625 -0.10026 0.07591 -0.17702 0.03088 -0.00799 0.03230 -0.00902 0.02835 -0.00770 -0.00167 0.05597 -0.03883 0.10180 0.02923 -0.01314 -0.06477 0.00033 0.05573 -0.03073 -0.00397 -0.01258 0.02002 -0.06761 -0.21536 0.07204 0.15601 0.08986 -0.00917 -0.00410 -0.00092 -0.12385 0.15511 -0.48483 0.15549 0.04863 -0.06401 -0.04609 -0.00491 0.00420 -0.00194 -0.09743 0.10148 -0.33690 0.05560 -0.01382 0.05174 -0.02753 0.02246 -0.01554 -0.01034 0.03408 -0.04799 0.08532 -0.06375 0.03330 -0.00115 -0.23096 0.10642 -0.10884 -0.02165 -0.06717 0.14732 -0.37073 -0.09939 -1.42668 2.23334 0.05326 -0.00222 0.00488 0.00274 0.01836 0.03851 -0.26836 0.07034 0.00264 0.36731 -0.12106 0.00958 -0.03499 -0.00187 -0.00425 0.07655 -0.35814 -0.39083 -0.73962 0.08569 -0.09122 0.02324 -0.04386 -0.01429 0.00317 0.07633 -0.39873 -0.59641 -1.26302 1.35006 0.02341 -0.00999 0.00706 -0.00252 0.01175 -0.00241 0.00396 0.01791 -0.00212 -0.02091 -0.03114 0.00404 -0.00042 0.01188 -0.02022 0.00510 0.00961 0.00732 -0.00361 -0.01265 0.00853 -0.00351 0.00008 -0.00163 -0.00605 -0.00518 0.01024 0.00624 0.00606 0.00308 -0.01372 0.00154 0.00691 -0.02730 -0.00704 -0.01791 -0.00308 -0.00265 -0.00137 -0.00620 0.00931 -0.00324 0.00027 0.01937 -0.00012 0.01008 0.00455 -0.00941 -0.00117 -0.00079 0.00372 -0.00431 0.00092 -0.00011 -0.00476 0.00298 -0.01237 -0.02361 -0.00372 0.01769 0.00616 -0.00711 0.00152 -0.00018 -0.00783 0.00492 -0.02052 -0.03932 -0.00615 0.02955 0.23469 -0.06602 0.01367 0.01365 0.10006 -0.02908 0.06590 -0.01650 -0.00115 0.00782 -0.04667 0.04161 -0.01522 0.00087 0.02269 -0.00605 0.00610 -0.04972 -0.02458 0.01737 -0.07912 -0.00248 0.01091 -0.00288 -0.04280 0.01294 -0.02504 0.02522 -0.00784 -0.02938 -0.02010 0.02160 -0.00444 0.00092 0.02378 -0.01486 0.06611 0.13280 0.01939 -0.10162 0.34751 -0.09777 0.02012 0.02045 0.14624 -0.04174 0.09431 -0.02505 -0.00291 0.01362 -0.06858 0.06085 -0.02244 0.00151 0.03199 -0.00750 0.00468 -0.07859 -0.03679 0.03045 -0.11724 -0.00345 0.01597 -0.00418 -0.06296 0.01912 -0.03632 0.03629 -0.01081 -0.04310 -0.01617 0.03138 -0.00778 -0.00313 0.04272 -0.03784 0.14016 0.26221 0.06154 -0.17661 0.31622 -0.08971 0.01827 0.01875 0.14804 -0.05048 0.11981 -0.02218 0.00488 0.00867 -0.05354 0.05094 -0.02007 0.00379 0.02772 -0.00263 0.00234 -0.08741 -0.05173 0.02553 -0.10020 -0.00283 0.01298 -0.00557 -0.06364 0.02312 -0.04979 0.06872 -0.01181 -0.05790 -0.03613 0.00183 -0.01234 -0.02578 -0.00822 -0.08355 -0.04413 -0.04313 -0.00306 -0.20334 0.02146 -0.01228 0.00195 -0.00050 0.03323 -0.02433 0.07929 -0.11691 -0.08142 0.00120 0.00443 0.00729 -0.00154 0.00834 0.01962 0.03742 0.01680 -0.07535 0.05710 0.15300 -0.02576 -0.00064 -0.00132 -0.00068 -0.01485 0.02661 -0.11270 -0.17227 0.01151 -0.04969 -0.00606 0.00119 -0.00012 -0.00021 0.00088 -0.00192 0.00454 -0.00210 -0.00088 0.00301 0.00896 -0.00236 0.00036 0.00059 -0.00129 0.00362 -0.00910 0.00172 0.00031 0.00234 0.00359 0.00005 -0.00057 0.00020 -0.00060 0.00248 -0.00751 -0.00165 -0.00145 0.00228 -0.00026 0.00167 -0.00064 -0.00014 0.00035 0.00032 -0.00217 -0.00069 -0.00031 0.00033 -0.01173 0.00296 -0.00056 -0.00041 -0.00547 0.00242 -0.00538 -0.00025 -0.00063 0.00061 0.01145 -0.01318 0.00338 -0.00069 -0.02075 0.01480 -0.03951 -0.01317 -0.00576 0.01593 0.02368 -0.02062 0.00383 0.00299 -0.03624 0.03699 -0.10112 -0.08134 -0.03574 0.06825 0.00142 -0.00585 0.00167 0.01509 0.00814 0.10696 -0.14329 -0.18468 -0.08384 0.16796 -0.01265 -0.00222 -0.00575 -0.00259 0.01127 0.04265 -0.40803 -0.95615 -0.74927 1.05964 0.02559 -0.00807 0.00158 0.00156 0.01029 -0.00408 0.01096 0.00244 0.00070 -0.00480 -0.00149 0.00038 -0.00034 -0.00046 -0.00337 0.00149 0.00046 0.01744 0.00703 -0.00551 -0.00736 -0.00165 0.00121 0.00089 -0.00621 0.00230 0.00133 0.00904 0.00356 -0.00887 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 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 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 15 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 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 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 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10451 0.88452 0.18639 0.22743 0.21717 0.76866 0.45924 0.51454 0.49722 0.45774 0.25421 0.19564 0.16411 -0.08318 0.02257 0.01244 0.03820 0.01633 0.01476 0.02328 0.01339 0.00850 0.26603 0.47038 -0.01105 -0.07971 0.00502 0.00672 0.01409 1.10447 0.88466 0.20702 0.23460 0.18920 0.75721 0.50760 0.53782 0.46348 0.47292 0.31671 0.21315 0.09432 0.26619 -0.03625 -0.12169 -0.11538 0.02796 0.01438 0.01310 0.00745 0.01020 1.09531 0.89607 0.28002 0.26539 0.25116 0.85550 0.63728 0.60912 0.58253 0.62795 0.47952 0.37752 0.32492 -0.21954 -0.05274 -0.00684 -0.04848 0.00691 0.00775 0.01287 0.00647 0.00547 1.09525 0.89595 0.27754 0.26751 0.26044 0.84930 0.63151 0.60820 0.60171 0.64698 0.46577 0.37298 0.35207 -0.21536 -0.01344 0.07189 -0.00156 0.00606 0.00593 0.01056 0.00505 0.00432 1.13281 0.85401 0.07370 0.17236 0.21039 0.67837 0.16326 0.34948 0.42215 0.48287 0.04640 0.13749 0.21163 0.08203 0.00084 0.01985 0.00597 0.01180 0.00775 0.01634 0.00906 0.00843 0.26179 0.37623 -0.10583 -0.02506 0.01132 0.01779 0.01076 1.10434 0.88493 0.21772 0.18294 0.23776 0.73970 0.52623 0.45898 0.56025 0.50633 0.28412 0.16561 0.34172 0.14005 0.00103 -0.01556 -0.00878 0.01098 0.00572 0.00959 0.01406 0.01671 0.26845 0.46753 0.00755 -0.01498 0.00590 0.00777 0.00845 0.26858 0.46799 0.01048 -0.01328 0.01293 0.00321 0.00599 0.26933 0.47616 0.02466 0.01158 0.00465 0.00569 0.01220 0.26122 0.55435 0.14931 -0.02332 0.00119 0.00244 0.01083 0.26121 0.55740 0.15233 0.02987 0.00243 0.00860 0.00345 1.10469 0.88504 0.19328 0.21234 0.19422 0.76237 0.47748 0.49074 0.48475 0.29150 0.20694 0.15240 -0.06495 0.08919 0.06006 0.04864 0.11516 0.04063 0.03538 0.04126 0.02392 0.01915 1.08459 0.90870 0.36888 0.32234 0.26715 1.00383 0.76433 0.68801 0.59914 0.85201 0.60492 0.47006 0.38921 -0.06462 0.01038 -0.03737 -0.00128 0.00388 0.00182 0.00240 0.00291 0.00119 0.26160 0.33898 0.01082 -0.00697 0.02147 0.02707 0.01868 10.7583 5.6235 -1.9965 12.3024 -17.8587 -25.0362 -34.2986 7.4386 -2.9443 5.9035 7.8725 0.6950 -8.5675 7.4386 -2.9443 5.9035 -271.7840 -95.9763 -7.3371 -86.2969 -46.0455 -4.0192 -94.1801 -55.3066 11.9400 14.7813 -1822.6272 -644.7589 -444.6957 -276.4512 -103.8299 -178.2182 92.2989 -102.2309 116.2931 -445.4505 -381.4759 -226.8674 63.5317 -12.6915 -89.9577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.8666 AuxInfo=1/0/N:8,1,3,14,6,5,4,15/CRV:2.3,3.3,4.3/rA:16nC3HC3NNBHCHHHHHC3OH/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;/rC:2.6576,1.5956,1.0598;2.6606,2.1382,1.9911;3.2262,.394,.7545;2.0158,2.0861,-.0523;2.8983,.1817,-.5984;4.047,-.5464,1.6386;3.1667,-.6277,-1.1402;1.2802,3.346,-.1764;1.8083,4.0158,-.8535;.2782,3.147,-.5526;1.2168,3.794,.8119;4.2381,-.2209,2.7652;4.4728,-1.5644,1.1924;2.1838,1.2031,-1.0462;1.6796,1.4223,-2.2284;1.8765,.727,-2.8655; 0.000000 1.077828 0.000000 1.363914 2.211597 0.000000 1.374555 2.143348 2.231464 0.000000 2.192356 3.254147 1.408149 2.168830 0.000000 2.617912 3.041925 1.529609 3.730332 2.617979 0.000000 3.168939 4.208475 2.153476 3.142136 1.010342 2.916092 0.000000 2.547422 2.839389 3.656191 1.464137 3.578957 5.108825 4.503110 0.000000 3.199922 3.513323 4.208765 2.099678 3.994177 5.660054 4.846618 1.089091 0.000000 3.266216 3.628153 4.240036 2.096362 3.957235 5.713665 4.789221 1.088621 1.785156 0.000000 2.640208 2.493381 3.949843 2.074153 4.226709 5.247185 5.211951 1.086918 1.781178 1.777993 0.000000 2.950581 2.941614 2.333432 4.266095 3.642910 1.188125 4.070111 5.488606 6.078537 6.166915 5.391064 0.000000 3.646679 4.198975 2.362489 4.573102 2.955549 1.190297 2.832830 6.014890 6.513432 6.545019 6.281710 2.081757 0.000000 2.194049 3.213556 2.232426 1.340129 1.324435 3.706793 2.080005 2.483025 2.844278 2.766579 3.331803 4.557913 4.232034 0.000000 3.434966 4.390800 3.513867 2.299832 2.383539 4.943107 2.756429 2.840986 2.938320 2.783344 3.883675 5.846561 5.331506 1.303814 0.000000 4.095437 5.117883 3.877757 3.127435 2.545813 5.159408 2.544816 3.800852 3.856119 3.709572 4.833780 6.179018 5.334622 1.905494 0.963389 0.000000 4.0014557 1.7734523 1.2385151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 1 6 7 7 5 1 6 1 1 1 1 1 6 8 1 -0.002258938 0.003628833 -0.005181878 0.000097106 0.000633599 -0.000252845 -0.003005315 -0.000594616 -0.008522050 -0.000401719 -0.004856999 -0.017461810 -0.004094327 0.007060387 0.000408437 0.002884453 -0.004075800 0.002151684 0.001564868 -0.000766166 -0.001598263 -0.004156041 0.005953871 -0.000192736 -0.000664520 -0.001700952 0.000254694 0.001875734 -0.000813721 -0.001292577 0.000747946 -0.000633745 0.000621306 -0.000211949 0.000242275 -0.000580767 -0.000337566 0.000551479 0.000064081 -0.015877802 -0.005325766 -0.049748317 0.023908360 0.006928788 0.081393396 -0.000070291 -0.006231469 -0.000062355 0.081393396 0.014903252 7 -366.606938437 PT51035.400S 2021-03-13T19:59:49.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H C N N B H C H H H H H C O H 0.002331 0.328535 -0.049120 0.005838 -0.198652 -0.096985 0.452985 -0.384443 0.249329 0.244098 0.195740 0.043972 -0.015292 0.135824 -0.242514 0.328353 1.00000 -10.40817 -10.40419 -6.92713 -1.34259 -1.25285 -1.14490 -0.97728 -0.93602 -0.86043 -0.81657 -0.80648 -0.71409 -0.70361 -0.68777 -0.65530 -0.63683 -0.61141 -0.60624 -0.57947 -0.57432 -0.52643 -0.49509 -0.49421 -0.42052 -0.07591 -0.02040 -0.00892 0.00236 0.01206 0.02063 0.02658 0.03213 0.04091 0.04159 0.05461 0.06247 0.06653 0.07113 0.08661 0.08851 0.09356 0.09733 0.09938 0.10509 0.11301 0.11935 0.12280 0.12983 0.13739 0.14088 0.15453 0.15504 0.16251 0.17139 0.17795 0.18500 0.18881 0.18973 0.19903 0.20895 0.21051 0.21638 0.22581 0.23791 0.24411 0.24867 0.26251 0.26572 0.26933 0.27989 0.28923 0.29884 0.30546 0.31683 0.32372 0.34740 0.36993 0.37517 0.38130 0.40597 0.43211 0.43777 0.43981 0.45644 0.46460 0.51440 0.52601 0.54064 0.55310 0.56629 0.57140 0.58909 0.61379 0.62414 0.62731 0.64790 0.66211 0.67133 0.67886 0.69448 0.70762 0.72434 0.76369 0.76536 0.78459 0.79008 0.81950 0.82399 0.83268 0.85515 0.88677 0.92277 0.92892 0.94342 0.96146 1.01424 1.01888 1.04417 1.05154 1.09086 1.09779 1.13062 1.13598 1.14600 1.17596 1.19718 1.20490 1.24830 1.28637 1.34914 1.35812 1.36879 1.41402 1.42572 1.45375 1.46719 1.54788 1.56095 1.58356 1.60311 1.62388 1.63093 1.66497 1.67985 1.68810 1.70232 1.70573 1.73965 1.74729 1.76941 1.82634 1.84762 1.85034 1.90762 1.94444 1.97862 1.99752 2.02524 2.02950 2.04654 2.09676 2.11192 2.12957 2.13244 2.15847 2.18195 2.19470 2.25831 2.28635 2.40769 2.42981 2.46793 2.48968 2.50849 2.52028 2.55468 2.57462 2.60287 2.62005 2.63343 2.67953 2.70345 2.73443 2.75563 2.78080 2.79927 2.83130 2.88781 2.89448 2.91055 2.92575 2.97319 2.99253 3.03344 3.03959 3.08444 3.19756 3.20766 3.32403 3.41529 3.49411 3.58619 3.62115 3.72141 3.74637 3.77190 3.84114 3.87125 3.91766 3.94424 4.03057 4.09183 4.70495 4.88767 4.96878 4.97987 5.25532 5.47647 5.82422 14.70576 23.79131 23.86878 23.99172 24.17945 35.54098 35.70432 49.96856 25 26 27 28 29 30 31 32 33 34 O|O|O|O|O|V|V|V|V|V -0.57432 -0.52643 -0.49509 -0.49421 -0.42052 -0.07591 -0.02040 -0.00892 0.00236 0.01206 -0.00081 0.01198 0.01029 -0.00017 -0.00007 -0.00010 -0.00346 0.00039 -0.00957 -0.01088 -0.00130 0.01945 0.01622 -0.00027 -0.00012 -0.00016 -0.00594 0.00066 -0.01582 -0.01791 -0.06338 -0.03144 -0.01972 0.07610 0.10845 0.12025 0.00896 0.06545 -0.00240 0.00190 -0.03156 0.04998 0.03836 0.04169 0.06064 0.06679 -0.00540 0.03597 0.01875 0.00808 0.01767 -0.00919 -0.00176 -0.02552 -0.03575 -0.03938 0.01336 -0.02044 0.01852 0.01542 0.00412 -0.05384 -0.04442 0.00062 0.00049 0.00048 0.02512 -0.00239 0.05260 0.06050 -0.10299 -0.04487 -0.02642 0.12439 0.17728 0.19143 0.01505 0.10182 -0.00028 -0.00061 -0.05136 0.07061 0.05073 0.06836 0.09917 0.10681 -0.01256 0.05584 0.02107 0.01325 0.02908 -0.01379 -0.00534 -0.04165 -0.05843 -0.06309 0.01716 -0.03160 0.02481 0.01620 0.00583 -0.07783 -0.10557 0.00209 -0.00030 0.00778 0.00896 -0.00394 0.08807 0.28915 -0.06611 -0.01908 -0.02409 0.08645 0.15844 0.30089 0.01857 0.20477 -0.04328 0.01707 -0.03845 0.03330 0.05728 0.05068 0.08760 0.16380 0.00516 0.09984 0.14959 -0.01804 0.01945 -0.00091 0.01537 -0.03006 -0.05188 -0.10193 0.05041 -0.06378 0.10466 0.00211 0.01809 0.07027 0.52009 -0.00865 0.00712 -0.06099 2.20770 -0.09208 -10.09827 0.18921 0.02266 -0.00412 0.05308 0.00450 0.02313 0.13113 0.01782 0.22963 -0.99760 -0.21073 0.00443 -0.00267 -0.11023 0.00544 0.01270 0.08229 0.03396 0.16334 3.41400 1.59488 -0.00257 -0.01787 -0.02460 0.00125 -0.00964 -0.03768 0.10518 -0.12900 2.79574 2.03416 -0.00540 -0.00199 0.00188 0.00882 -0.00070 0.00089 0.00576 -0.00729 0.00168 -0.00776 0.01017 0.00909 0.00223 -0.01225 -0.00207 -0.00011 0.00592 0.00902 0.00253 0.00052 0.00250 -0.01831 -0.00243 -0.01127 0.00596 -0.00373 -0.00319 0.01040 0.00078 -0.00635 -0.00498 0.00497 0.00020 -0.01422 0.01864 -0.00943 0.00128 0.01644 -0.00141 -0.00083 0.00694 -0.00311 -0.00086 0.00264 -0.01110 0.00506 -0.00154 -0.00465 -0.00321 -0.00419 -0.00013 -0.00777 0.00402 -0.00041 -0.00005 -0.00021 0.00411 -0.00018 0.00838 -0.00602 0.00015 -0.00743 0.00757 -0.00109 0.00014 0.00046 0.00583 0.00092 0.01884 0.01877 -0.00015 -0.01466 -0.00234 -0.00043 -0.00042 -0.00050 -0.04795 0.00054 -0.40157 -0.44254 -0.00251 0.01450 0.00067 -0.00427 0.00055 0.00351 -0.62854 0.06584 -2.60672 -3.03858 -0.00468 -0.00217 -0.00030 0.00618 0.00916 0.01291 0.00165 0.00989 0.00133 -0.00098 -0.00257 0.00144 0.00041 0.00350 0.00511 0.00713 -0.00355 0.00535 -0.00526 -0.00383 0.00138 -0.00403 -0.00075 -0.00195 -0.00305 -0.00433 -0.00177 -0.00325 -0.00642 -0.01022 0.00090 -0.03050 0.00297 -0.00019 0.00005 0.00001 0.00389 0.00036 -0.00019 -0.00472 0.00143 -0.04932 0.00483 -0.00030 0.00008 0.00002 0.00636 0.00057 -0.00034 -0.00735 -0.07941 0.08489 0.01017 -0.02386 0.13126 -0.04982 0.00627 0.00244 0.00208 -0.00082 -0.04436 -0.10761 -0.02674 -0.01301 0.07318 -0.02767 0.00142 0.00116 -0.00547 -0.00122 0.02396 0.07650 -0.01209 0.00824 -0.04351 0.01635 0.02038 -0.00065 -0.00250 0.00181 -0.00367 0.13061 -0.01384 0.00076 -0.00017 0.00016 -0.01858 -0.00144 0.00368 0.00998 -0.12901 0.12352 0.01555 -0.04050 0.21349 -0.07666 0.00865 -0.00213 0.00086 -0.00370 -0.07169 -0.15652 -0.04206 -0.02220 0.11917 -0.04245 0.00760 -0.00151 -0.00530 0.00193 0.03933 0.11156 -0.02012 0.01386 -0.07078 0.02516 0.03803 0.00105 -0.00477 0.00319 -0.00964 0.23161 -0.00609 0.00348 -0.00094 -0.00647 -0.01320 -0.02025 0.10454 0.38863 -0.08690 0.08171 0.00167 -0.02120 0.20462 -0.15819 0.04997 0.02707 0.01412 0.12325 -0.05207 -0.11305 0.01586 -0.01075 0.11317 -0.09380 -0.02812 0.01080 0.01729 -0.20476 0.02784 0.05878 0.03416 0.00696 -0.06760 0.05450 0.09839 -0.01081 0.06897 0.04185 -0.01963 0.02752 -0.45208 0.00099 -0.01029 0.04352 0.43388 0.08219 10.18254 4.47827 -0.02516 0.06707 0.06861 -0.00532 0.00064 -0.07583 0.29889 -0.06718 -1.08724 0.97349 -0.01892 -0.09474 -0.17495 -0.00236 -0.00396 -0.03076 -0.78090 0.05118 2.59495 -1.72959 0.00407 0.04428 -0.08741 0.00353 0.00327 0.02756 -0.42448 0.00515 1.02299 0.04073 -0.00629 -0.00512 0.02063 -0.00925 -0.00408 0.00671 0.00298 -0.00996 0.00257 0.00311 0.00905 0.00115 0.00933 0.01542 0.00832 -0.00616 0.00093 0.01847 0.00402 0.00208 0.00758 -0.00770 -0.00164 0.00530 0.00049 -0.01451 0.00537 0.00417 -0.00167 0.00367 0.00980 0.00184 0.00851 -0.00597 -0.00938 -0.03083 -0.00380 -0.01297 -0.00059 -0.00311 -0.00180 -0.00120 0.01101 0.00931 0.00867 0.01439 -0.00319 0.01527 -0.00204 -0.00368 0.00003 -0.00569 -0.00260 0.00028 -0.00000 -0.00000 -0.01044 -0.00027 0.00358 -0.00227 0.00004 -0.00932 -0.00419 0.00046 -0.00000 -0.00000 -0.01749 -0.00042 0.00587 -0.00380 -0.03084 0.02404 0.01386 0.14580 -0.07236 -0.04059 0.00174 -0.13219 0.00088 -0.00773 -0.01554 -0.02092 -0.00914 0.08105 -0.04000 -0.02237 -0.01321 -0.07279 -0.00663 0.00988 0.01556 0.03927 0.01372 -0.04814 0.02408 0.01325 -0.00840 0.04334 0.00633 -0.00233 -0.00021 0.03035 0.01157 -0.00124 -0.00001 -0.00008 0.06397 0.00053 -0.01640 0.01396 -0.04574 0.03742 0.02063 0.22621 -0.11208 -0.06235 -0.00005 -0.19950 -0.00071 -0.01055 -0.02296 -0.03465 -0.01311 0.12592 -0.06198 -0.03443 -0.01673 -0.11028 -0.00649 0.01168 0.02303 0.05747 0.02039 -0.07458 0.03723 0.02067 -0.01512 0.06509 0.00859 -0.00442 0.00170 0.02690 0.03664 -0.00397 -0.00018 0.00020 0.11177 0.00819 -0.03997 -0.01350 -0.04707 0.02558 0.02247 0.22473 -0.11871 -0.08806 0.03835 -0.32896 0.04864 -0.04511 -0.02740 -0.01251 -0.01742 0.12464 -0.06622 -0.04819 -0.08724 -0.17522 -0.10535 0.07952 0.01996 0.05947 0.01868 -0.07505 0.03980 0.02496 -0.00990 0.11145 0.01079 0.00159 0.01256 0.03610 0.00257 -0.01763 0.00254 -0.00316 0.75052 0.06021 -1.05595 0.44847 -0.00559 0.01803 -0.01285 0.02124 -0.03275 -0.08957 0.23193 -0.27701 0.52246 0.11501 -0.00254 -0.02157 0.01329 0.01061 -0.02453 -0.05764 -0.71293 -0.12567 -0.89846 -0.13375 -0.00326 0.01945 -0.01779 -0.00120 0.01234 0.03956 -0.45711 0.09979 0.07100 0.16353 0.00338 0.00110 0.00283 -0.00278 -0.00807 -0.00994 -0.00176 0.00552 0.00274 0.00637 -0.00327 -0.00006 0.00079 0.00270 0.01343 0.01542 -0.00014 -0.01273 0.00108 0.00129 -0.00664 0.00007 0.00084 0.00590 0.00650 0.00974 -0.00011 -0.00068 0.00378 0.00151 -0.00810 0.00106 0.00122 0.01215 -0.00027 0.00526 -0.00138 0.01481 -0.00317 0.00265 0.00299 0.00182 0.00156 -0.00575 0.00571 0.00354 -0.00290 -0.01279 -0.00430 0.00445 -0.00040 0.00810 -0.00815 0.00031 -0.00005 0.00001 -0.01872 0.00026 0.00478 -0.01197 -0.00064 0.01312 -0.01320 0.00050 -0.00007 0.00002 -0.03093 0.00042 0.00814 -0.01965 -0.10367 -0.02337 0.01208 -0.14225 -0.05613 0.06578 0.00636 -0.09556 -0.00720 0.00848 -0.05475 0.01693 -0.00608 -0.07867 -0.03104 0.03643 -0.02472 -0.05287 0.01769 -0.02217 0.03457 -0.04217 0.03821 0.04602 0.01861 -0.02160 -0.01671 0.03203 0.01727 -0.00962 0.00186 -0.03806 0.03989 -0.00146 0.00021 -0.00022 0.09800 -0.00111 -0.03077 0.06029 -0.15914 -0.03300 0.01727 -0.22138 -0.08521 0.09760 0.00555 -0.14311 -0.01095 0.01460 -0.08436 0.02117 -0.01031 -0.12247 -0.04716 0.05396 -0.03418 -0.07898 0.02750 -0.03660 0.05295 -0.06413 0.05341 0.07179 0.02828 -0.03205 -0.03260 0.04788 0.02760 -0.01323 0.00398 -0.06743 0.08061 -0.00300 0.00097 0.00268 0.30009 -0.00791 0.01538 0.20161 -0.14802 -0.01891 0.01635 -0.21410 -0.09437 0.14990 0.01885 -0.24452 -0.02497 -0.00148 -0.07749 -0.00295 -0.00292 -0.11923 -0.05202 0.08475 -0.02435 -0.13681 0.06033 -0.03679 0.05044 -0.06200 0.06240 0.06898 0.03087 -0.04865 0.03213 0.08334 0.04824 -0.06598 0.00034 -0.08428 0.06360 -0.00319 -0.00042 0.00803 -0.43605 0.03273 -0.23474 -1.00338 0.00809 -0.01576 -0.02134 -0.02794 -0.01485 0.08332 0.13591 -0.25535 0.00553 -0.19080 0.00587 0.02221 0.06356 -0.01402 -0.01098 0.04520 -0.35615 -0.14462 -0.12159 -0.18343 0.00010 -0.01115 0.04476 0.00946 0.00479 -0.03275 -0.16670 0.08972 -0.12965 -0.86282 0.00419 -0.00171 -0.00067 0.00027 -0.00811 0.00206 -0.00255 0.00444 -0.00029 0.00496 -0.00667 0.00597 -0.00032 -0.00075 0.01166 -0.00349 0.00128 -0.00420 -0.00090 0.00298 -0.00316 -0.01204 -0.00080 0.00038 0.00986 -0.00135 -0.00240 -0.01055 0.00253 -0.00310 0.00112 0.00273 0.00062 0.00191 0.01124 0.00113 -0.00215 -0.02258 -0.00268 0.00294 -0.00325 -0.00293 0.00065 -0.00141 -0.00140 -0.00206 -0.00418 0.01090 -0.00172 0.00269 -0.00155 0.02010 -0.00169 0.00001 0.00001 0.00006 -0.00494 0.00030 -0.00285 -0.01442 -0.00236 0.03122 -0.00264 0.00002 0.00002 0.00010 -0.00843 0.00050 -0.00479 -0.02433 -0.01417 -0.09382 -0.02467 -0.00502 0.04549 -0.14449 0.00101 -0.00890 -0.00244 0.01297 -0.01147 0.10048 0.12776 -0.00539 0.02576 -0.08154 -0.00394 -0.00495 0.00813 -0.01746 0.00655 -0.11189 0.14297 -0.00146 -0.01510 0.04808 -0.00218 0.00288 0.00705 0.00893 0.00590 -0.07604 0.00858 -0.00014 -0.00012 -0.00059 0.03853 -0.00223 0.02225 0.11250 -0.02522 -0.12260 -0.03164 -0.00906 0.07122 -0.24105 0.00355 -0.01629 -0.00266 0.03359 -0.01852 0.13140 0.16072 -0.00853 0.04028 -0.13616 -0.01231 -0.00853 0.01812 -0.04076 0.01078 -0.14585 0.17834 -0.00083 -0.02355 0.08044 -0.00714 0.00507 0.02292 0.02968 0.00541 -0.17972 0.00290 0.00016 -0.00058 -0.00267 -0.14998 0.00574 -0.12593 -0.54319 -0.00051 -0.03614 -0.01960 -0.00470 0.03837 -0.28217 0.04775 -0.02911 0.05456 0.18122 -0.00214 0.04004 0.11914 -0.00498 0.02173 -0.15900 -0.02645 -0.01004 -0.15382 -0.17972 0.00195 -0.04120 0.14345 -0.00217 -0.01236 0.09428 0.10260 0.00800 -0.08870 0.23919 0.00274 -0.07789 0.00894 -0.00011 0.00011 0.00177 -1.35035 0.09736 -0.94332 -4.02290 0.00056 0.01140 -0.00047 0.00147 0.00562 -0.11112 -0.04197 -0.03465 0.08930 0.13445 0.00026 -0.00895 0.02547 0.00314 0.00314 -0.06291 0.32982 -0.02765 -0.48113 0.44834 0.00078 0.01896 0.04136 0.00069 -0.00188 0.03730 0.44461 -0.01815 -0.53460 1.12731 -0.00269 -0.00521 0.01407 -0.00227 0.00470 -0.00472 -0.00145 -0.00465 0.00289 -0.00211 0.00338 0.01200 0.00701 0.00281 -0.00509 0.00635 -0.00047 0.00785 0.00037 -0.00393 0.00503 -0.02501 -0.00278 0.00246 -0.00847 0.00605 0.00134 0.00230 0.00302 0.00526 0.00746 0.00518 0.00655 0.00248 -0.01570 0.00775 -0.00190 -0.00371 -0.00058 -0.00147 -0.00251 -0.00694 0.00742 -0.00038 0.00644 -0.00163 -0.00214 0.00527 0.00060 0.00085 -0.00163 -0.01349 -0.00549 0.00026 -0.00004 -0.00019 -0.00113 0.00035 0.00585 -0.01661 -0.00190 -0.03645 -0.01368 0.00001 -0.00009 0.00015 -0.00779 0.00176 0.04098 -0.06884 0.00006 0.00596 0.01926 0.00183 -0.00135 -0.00149 -0.25576 -0.00108 0.09274 -0.28490 0.00033 0.00702 0.00048 0.00107 -0.00005 0.00507 -1.02492 0.01915 0.83577 -1.21601 -0.00751 -0.00108 0.00024 -0.01299 -0.00491 0.00722 -0.00211 -0.01671 0.00162 -0.00399 -0.00426 -0.00030 -0.00055 -0.00717 -0.00273 0.00396 0.01056 -0.00940 -0.00696 0.00948 0.00243 -0.00371 0.00091 0.00425 0.00163 -0.00233 0.01238 0.00563 -0.00535 0.00362 -0.00015 0.00186 0.00110 -0.00001 -0.00001 0.00002 -0.01062 0.00078 -0.02181 0.01191 -0.00025 0.00306 0.00177 -0.00001 -0.00002 0.00004 -0.01743 0.00126 -0.03539 0.01979 0.04893 -0.01654 -0.01022 -0.08011 0.01938 0.00298 -0.00780 -0.01014 -0.00592 -0.00121 0.02502 0.01463 0.00778 -0.04483 0.01103 0.00214 0.01010 -0.00547 0.01563 0.01051 -0.03286 -0.02710 -0.01065 0.02656 -0.00597 0.00054 -0.00522 0.00341 0.00738 0.01450 0.00054 -0.01052 -0.00480 -0.00025 -0.00001 -0.00026 0.05010 -0.00302 0.09581 -0.06640 0.07271 -0.02606 -0.01538 -0.11751 0.02607 -0.00042 -0.01035 -0.02345 -0.00915 -0.00345 0.03718 0.02458 0.01205 -0.06583 0.01500 0.00062 0.01078 -0.01238 0.02572 0.02116 -0.04872 -0.03998 -0.01552 0.03892 -0.00820 0.00170 -0.01096 0.00809 0.01271 0.02533 0.00306 -0.00937 -0.00758 0.00382 0.00107 0.00155 0.26404 -0.02489 0.60610 -0.17693 0.06353 -0.01759 -0.01266 -0.10731 0.03609 0.02600 0.01261 -0.04576 0.05553 -0.03741 0.03211 0.01216 0.00967 -0.06074 0.01929 0.01620 -0.01051 -0.01844 -0.09017 0.06098 -0.04188 -0.03687 -0.01227 0.03694 -0.01044 0.00652 0.01875 0.01031 0.02806 0.00887 0.01073 -0.01132 0.04705 0.00165 -0.01022 -0.02519 2.24744 -0.25011 5.31126 -3.51049 -0.02431 -0.00024 0.00978 0.01330 0.00544 0.06491 0.06037 -0.17038 -0.02678 -0.15525 -0.01889 -0.00102 -0.01488 0.00735 0.00417 0.05190 -0.11838 -0.04448 0.01763 0.34294 -0.00075 -0.00177 0.00052 -0.00275 0.00121 0.01823 -0.11426 0.08650 0.00317 0.12874 0.00077 0.00025 0.00010 -0.00321 0.00043 -0.00129 -0.00392 0.00324 0.00070 0.00154 -0.00636 0.00125 0.00082 0.00894 -0.00105 0.00279 -0.00015 -0.00587 0.00201 0.00029 -0.00608 -0.00307 -0.00117 0.01146 -0.00380 -0.00106 -0.00087 -0.01244 -0.00050 0.00166 -0.00330 0.00335 0.00191 0.01684 -0.00793 -0.00572 -0.00338 -0.02397 -0.00290 -0.00123 0.00163 0.00375 0.00152 -0.00834 0.00478 0.00458 -0.00473 0.01308 -0.00431 -0.00103 0.05248 0.01479 0.00467 -0.08213 0.02378 0.00766 0.00165 0.03119 -0.00234 -0.00157 0.07102 0.02248 0.00873 -0.12405 0.03741 0.01623 -0.00667 0.08048 -0.00630 -0.01034 0.02041 0.01159 -0.00504 -0.04343 0.02191 0.00039 -0.11759 0.20758 -0.30900 0.27478 0.03302 0.00545 0.00207 -0.03258 -0.00127 -0.02744 -0.58601 0.46785 -1.43645 0.97100 -0.00066 -0.00177 -0.00088 0.00062 -0.00058 -0.00095 -0.00464 0.00068 -0.00608 0.00177 -0.00383 -0.00079 -0.00014 0.00409 -0.00119 0.00077 0.00063 0.00324 -0.00290 0.00369 0.00197 -0.00039 -0.00008 -0.00509 0.00123 0.00072 0.00329 -0.00198 0.00429 -0.00323 -0.03424 0.01879 0.00977 0.07218 -0.02105 -0.00664 0.00079 -0.02731 -0.00389 -0.00300 -0.04844 0.02898 0.01621 0.10871 -0.03413 -0.01197 -0.00799 -0.07018 -0.00842 -0.01320 -0.02103 0.01398 -0.00192 0.04040 -0.01219 0.02733 -0.11341 -0.15008 -0.32502 0.25359 -0.03654 0.00587 0.00500 0.02848 0.00640 0.05635 -0.56102 -0.28270 -1.43942 1.06395 -0.00203 0.00173 0.00081 0.00405 -0.00142 0.00002 0.00327 0.00280 0.00626 -0.00576 0.00151 0.00080 0.00060 -0.00095 0.00005 -0.00161 0.00483 -0.00092 0.00376 -0.00016 -0.00257 -0.00083 -0.00003 0.00466 -0.00087 -0.00043 0.00203 0.00096 0.00117 -0.00226 -0.01901 -0.01826 -0.00658 0.01011 -0.00280 -0.00127 -0.00293 -0.00390 0.00258 0.00788 -0.02686 -0.02604 -0.00896 0.01449 -0.00504 -0.00541 -0.01652 -0.00880 0.00240 -0.00471 -0.00316 -0.00320 -0.00810 0.00359 -0.00134 -0.01948 -0.07175 -0.00897 -0.32229 0.23447 0.00459 -0.00382 0.00232 0.00355 -0.00125 -0.03399 -0.23982 -0.07962 -1.73733 0.27214 0.00209 -0.00124 -0.00059 -0.00444 0.00124 0.00116 -0.00118 0.00023 0.00008 -0.00085 0.00246 0.00216 0.00076 -0.00293 0.00097 0.00116 0.00036 -0.00052 -0.00263 0.00202 0.00084 0.00098 0.00030 0.00034 -0.00023 -0.00055 -0.00401 -0.00023 -0.00906 0.00066 0.00224 -0.10053 0.14200 -0.00311 0.00005 -0.00004 -0.00381 -0.00021 0.00625 0.00603 0.00342 -0.15715 0.23063 -0.00517 0.00011 -0.00003 -0.01140 -0.00094 0.03019 0.00884 0.00070 -0.07291 0.07622 -0.00115 -0.00033 -0.00034 -0.05044 0.00140 0.02585 -0.09529 -0.00184 -0.01054 -0.04133 -0.00214 -0.00024 -0.00219 -0.11250 0.00906 0.85227 -0.38250 -0.00124 -0.00191 -0.00581 -0.00020 0.00341 -0.01417 -0.00042 -0.00062 -0.00021 0.00052 -0.00091 0.00939 0.00028 -0.00016 0.00194 -0.00799 0.00010 -0.00030 -0.00049 -0.00335 0.00016 0.01020 -0.01696 0.00049 -0.00114 0.00472 -0.00092 0.00023 -0.00145 -0.00450 0.00329 -0.08890 -0.14427 0.00286 -0.00015 0.00001 0.00834 -0.00008 -0.00311 0.01204 0.00530 -0.13760 -0.23452 0.00458 -0.00014 -0.00001 0.03316 -0.00051 -0.02297 0.03885 0.00157 -0.06540 -0.08944 0.00155 -0.00043 0.00109 -0.04828 0.00720 -0.04055 -0.11300 -0.00091 -0.00329 0.01163 0.00343 -0.00048 -0.00085 0.91513 -0.04481 -0.20115 1.51420 -0.00147 0.00062 0.00833 -0.00061 0.00344 -0.01455 -0.00031 -0.00138 0.00018 -0.00136 -0.00037 -0.00726 -0.01549 0.00004 0.00194 -0.00821 0.00157 -0.00080 -0.00090 0.00529 0.00073 -0.01045 -0.00118 0.00016 -0.00113 0.00482 0.00195 0.00040 -0.00096 0.00457 0.00095 -0.00707 0.00188 -0.00017 -0.00001 -0.00009 0.00441 0.00027 -0.00435 -0.00304 0.00153 -0.01150 0.00293 -0.00027 -0.00002 -0.00014 0.00700 0.00046 -0.00755 -0.00515 0.01239 0.02056 -0.00634 0.00152 -0.09353 -0.05956 0.01080 0.19597 0.00381 -0.01304 0.00273 -0.02956 0.00987 0.00070 -0.05198 -0.03298 -0.00410 0.10795 0.00979 0.01379 -0.00676 0.01191 -0.00317 -0.00033 0.03014 0.01928 0.01285 -0.06336 0.00878 -0.02019 -0.00482 0.03914 -0.00649 0.00050 0.00013 0.00026 -0.00694 -0.00174 0.03479 0.01799 0.02034 0.03291 -0.00961 0.00335 -0.15780 -0.10141 0.01942 0.31671 0.00407 -0.02648 0.00497 -0.04651 0.01497 0.00145 -0.08769 -0.05655 -0.00728 0.17483 0.01704 0.02903 -0.01094 0.02023 -0.00495 -0.00073 0.05077 0.03258 0.02639 -0.10234 0.01157 -0.03700 -0.00844 0.07045 -0.03387 0.00239 -0.00071 -0.00227 -0.05468 0.00460 -0.12252 -0.00256 0.01955 0.01032 -0.00883 0.00007 -0.12513 -0.12715 -0.00129 0.58521 -0.01127 0.00042 0.00812 -0.01292 0.00627 0.00012 -0.06850 -0.06902 -0.03050 0.32093 0.04272 0.05258 -0.01233 0.00909 -0.01667 0.00159 0.04057 0.03844 -0.09853 -0.18687 -0.02918 0.07709 -0.01090 0.06881 -0.11208 0.01561 0.00578 0.03505 -0.55264 -0.03128 1.64818 2.97748 0.00127 0.01030 0.00143 0.00579 0.00730 -0.03080 -0.03300 0.21689 0.07783 0.48610 -0.00377 -0.01699 -0.03215 0.00376 0.00501 0.01199 -0.59117 0.17647 0.77367 0.45236 -0.00114 0.00231 -0.05123 0.00506 -0.00175 0.01114 -1.14205 -0.14710 1.47711 2.19953 0.01880 -0.00563 0.00565 -0.00510 0.01261 0.00245 0.01409 0.00268 0.00178 -0.01489 -0.02720 -0.00267 0.00286 0.01315 -0.01964 -0.00692 0.00515 -0.00501 0.00546 -0.00842 -0.02385 -0.00093 -0.00094 -0.00381 -0.01353 0.00275 0.00983 -0.00098 -0.00707 0.00269 -0.02390 -0.00100 0.00215 -0.02807 -0.00954 0.01684 -0.00471 0.00448 0.00155 -0.00493 0.00193 -0.00130 0.00360 0.02077 -0.00263 -0.01197 -0.00433 -0.00369 -0.00263 -0.00505 -0.00012 -0.00342 0.00048 0.00025 0.00001 0.00003 -0.02264 -0.00047 0.00246 0.01457 -0.00020 -0.00564 0.00080 0.00041 0.00002 0.00004 -0.03777 -0.00079 0.00410 0.02437 0.17057 -0.02011 0.00960 0.00601 0.09774 0.02903 0.01439 -0.08701 -0.00846 -0.00503 0.09809 0.03147 -0.01238 0.00225 0.05540 0.01678 -0.03998 -0.04918 0.01928 0.01088 -0.05273 -0.01210 0.00860 -0.00192 -0.03097 -0.00936 -0.02032 0.02740 0.01726 0.00708 0.00061 0.01711 -0.00220 -0.00134 -0.00002 0.00001 0.12796 0.00250 -0.01273 -0.08465 0.25386 -0.02921 0.01401 0.00917 0.14401 0.04274 0.02413 -0.12601 -0.01354 -0.00906 0.14586 0.04638 -0.01824 0.00345 0.08168 0.02485 -0.06462 -0.07108 0.02869 0.01989 -0.07860 -0.01669 0.01224 -0.00302 -0.04562 -0.01372 -0.03080 0.03987 0.02421 0.01170 0.00109 0.02798 -0.00731 -0.00211 -0.00017 -0.00149 0.25284 0.00653 -0.04648 -0.13758 0.22697 -0.02560 0.01178 0.00816 0.15146 0.05400 0.02525 -0.17737 -0.01663 -0.00278 0.13124 0.03974 -0.01588 0.00353 0.08559 0.03046 -0.06448 -0.10342 0.04457 0.00993 -0.07097 -0.01627 0.00950 -0.00189 -0.04824 -0.01815 -0.02582 0.05354 0.03803 0.01882 0.00149 -0.01671 -0.02340 0.00203 0.00067 -0.01260 -0.25922 -0.01762 -0.03645 0.03335 0.02569 -0.00863 -0.00126 -0.00277 0.03660 0.03091 -0.06846 -0.17554 0.01390 -0.06353 0.00719 0.01119 0.00108 0.00148 0.02037 0.02922 -0.07934 -0.08150 -0.04681 0.17640 -0.01431 -0.00852 -0.00103 0.00427 -0.01216 -0.00345 -0.33379 0.06935 0.03752 0.10208 -0.00285 0.00016 -0.00016 -0.00029 0.00157 0.00211 -0.00149 -0.00713 0.00129 0.00298 0.00311 -0.00038 0.00023 0.00041 -0.00312 -0.00356 0.00140 0.01150 -0.00013 0.00107 0.00510 -0.00017 -0.00017 0.00016 -0.00039 -0.00167 -0.00252 0.00646 0.00206 0.00132 0.01041 0.00096 -0.00027 -0.00013 0.00312 0.00018 -0.00008 0.00271 -0.00012 -0.00007 -0.00431 0.00147 -0.00057 0.00014 -0.00284 -0.00145 -0.00162 0.00313 0.00093 0.00003 -0.00097 -0.01313 0.00320 0.00050 0.00043 0.00030 -0.02378 -0.00206 0.00989 0.01736 -0.00157 -0.01928 0.00422 0.00123 0.00042 -0.00010 -0.09795 -0.00734 0.04044 0.06580 -0.00960 -0.00397 0.00584 0.00407 -0.00087 0.01549 -0.31578 0.01141 0.18289 0.26092 -0.00034 -0.00806 -0.00891 0.00114 -0.00044 0.00067 -1.27558 -0.02689 0.85994 1.56839 0.01713 -0.00116 0.00058 -0.00046 0.01121 0.00592 -0.00531 -0.01416 0.00103 -0.00022 0.00959 0.00028 -0.00027 -0.00015 0.00646 0.00341 0.01641 -0.00832 -0.00541 -0.00493 -0.00548 -0.00381 0.00149 0.00029 -0.00355 -0.00191 0.01409 0.00438 -0.00457 -0.00993 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 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 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 15 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 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 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 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10451 0.88452 0.18480 0.22917 0.21698 0.76768 0.45619 0.51725 0.49736 0.45979 0.24837 0.19517 0.16963 -0.11518 0.02926 -0.00128 0.03668 0.01626 0.01463 0.02312 0.01408 0.00881 0.26643 0.47237 -0.00975 -0.08031 0.00503 0.00696 0.01378 1.10447 0.88468 0.20806 0.23399 0.18835 0.75561 0.50941 0.53630 0.46264 0.47618 0.31782 0.21047 0.10310 0.28906 -0.03157 -0.13856 -0.10756 0.02722 0.01490 0.01268 0.00758 0.01067 1.09526 0.89607 0.28241 0.26334 0.25628 0.85150 0.64222 0.60593 0.59015 0.62758 0.48074 0.37115 0.32962 -0.21411 -0.05144 -0.00050 -0.01712 0.00663 0.00726 0.01302 0.00656 0.00565 1.09522 0.89595 0.28291 0.26609 0.26055 0.84437 0.64149 0.60545 0.60192 0.65215 0.47297 0.36861 0.35887 -0.21136 -0.01269 0.07811 -0.00646 0.00605 0.00542 0.01057 0.00520 0.00458 1.13280 0.85403 0.07747 0.17416 0.20465 0.67669 0.17196 0.35267 0.41125 0.48226 0.04978 0.14435 0.20712 0.07967 -0.00037 0.02130 0.00654 0.01128 0.00784 0.01625 0.00953 0.00847 0.26079 0.38045 -0.10440 -0.02460 0.01116 0.01845 0.01059 1.10436 0.88492 0.21801 0.18204 0.23743 0.73991 0.52646 0.45763 0.55854 0.50746 0.28157 0.16661 0.34548 0.13493 -0.00027 -0.02072 0.00901 0.01072 0.00624 0.00982 0.01372 0.01654 0.26945 0.46801 0.00389 -0.01644 0.00612 0.00743 0.00849 0.26932 0.46910 0.01720 -0.01102 0.01278 0.00328 0.00612 0.26937 0.47567 0.02255 0.00807 0.00470 0.00561 0.01216 0.26158 0.55518 0.15204 -0.02206 0.00138 0.00259 0.01049 0.26157 0.55813 0.15579 0.03080 0.00236 0.00873 0.00338 1.10450 0.88495 0.19446 0.21689 0.21441 0.76859 0.47851 0.49851 0.49212 0.23121 0.17144 0.13521 -0.05530 0.08424 0.05271 0.03792 0.13426 0.04467 0.04112 0.05315 0.02790 0.02265 1.08446 0.90871 0.36046 0.34216 0.27563 0.99003 0.75423 0.72519 0.61486 0.82294 0.56361 0.50284 0.32548 -0.04404 -0.00343 -0.03650 0.00085 0.00264 0.00369 0.00456 0.00229 0.00176 0.25793 0.33953 -0.00986 -0.00912 0.01828 0.02375 0.02467 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H C N N B H C H H H H H C O H 0.042207 0.325491 -0.075504 -0.048176 -0.225966 -0.099718 0.447566 -0.390391 0.253074 0.233199 0.201874 0.038798 -0.020758 0.165881 -0.202398 0.354821 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 25 26 27 28 29 30 31 32 33 34 O O O O O V V V V V -0.574325 -0.526425 -0.495085 -0.494206 -0.420520 -0.075906 -0.020400 -0.008915 0.002363 0.012064 1.761956 1.239607 0.838277 1.627897 1.505830 1.038224 0.375215 1.941810 0.184988 0.245813 3.651728033114D+02 11.0289 5.8709 -3.3394 12.9327 -18.0711 -25.2257 -30.4617 8.3056 -7.6762 3.7007 6.5151 -0.6396 -5.8755 8.3056 -7.6762 3.7007 -274.5644 -96.9572 -27.5948 -85.2495 -42.8304 -18.0929 -80.1049 -47.2784 7.9879 9.6731 -1838.1603 -651.4183 -359.5512 -258.1743 -150.3537 -172.9734 86.2443 -167.1876 84.8995 -440.2568 -339.5437 -210.5890 50.3737 -22.4313 -68.2904 0 -366.6069384 9.407E-9 3.378E-5 4.8438192,-0.4754951,-4.3683242,6.1750091,-5.7070328,2.751347 C01 [X(C4H8B1N2O1)] -0.2691181 -0.0975833 -1.0162631 -0.000048190 -0.000019022 -0.000017659 0.000002129 -0.000039002 0.000018163 0.000011973 -0.000053299 0.000000767 0.000048908 0.000035032 0.000057486 -0.000032613 0.000052152 -0.000042403 -0.000032921 -0.000032644 -0.000029513 -0.000001640 0.000017294 -0.000026661 -0.000008461 -0.000018459 0.000023103 0.000022456 0.000027399 0.000053700 0.000013969 0.000021888 0.000020957 0.000011605 -0.000004059 0.000042103 -0.000031384 -0.000061950 -0.000015885 -0.000020909 -0.000034398 -0.000039604 0.000055196 -0.000008236 0.000021164 -0.000015910 0.000067609 -0.000045851 0.000025790 0.000049693 -0.000019868 102.8666 AuxInfo=1/0/N:8,1,3,14,6,5,4,15/CRV:2.3,3.3,4.3/rA:16nC3HC3NNBHCHHHHHC3OH/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;/rC:2.6576,1.5956,1.0598;2.6606,2.1382,1.9911;3.2262,.394,.7545;2.0158,2.0861,-.0523;2.8983,.1817,-.5984;4.047,-.5464,1.6386;3.1667,-.6277,-1.1402;1.2802,3.346,-.1764;1.8083,4.0158,-.8535;.2782,3.147,-.5526;1.2168,3.794,.8119;4.2381,-.2209,2.7652;4.4728,-1.5644,1.1924;2.1838,1.2031,-1.0462;1.6796,1.4223,-2.2284;1.8765,.727,-2.8655; Gaussian 16 GINC-IRENE3264 ZOUBRITL OH_H-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 0 0 102.8666 AuxInfo=1/0/N:8,1,3,14,6,5,4,15/CRV:2.3,3.3,4.3/rA:16nC3HC3NNBHCHHHHHC3OH/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;/rC:2.6576,1.5956,1.0598;2.6606,2.1382,1.9911;3.2262,.394,.7545;2.0158,2.0861,-.0523;2.8983,.1817,-.5984;4.047,-.5464,1.6386;3.1667,-.6277,-1.1402;1.2802,3.346,-.1764;1.8083,4.0158,-.8535;.2782,3.147,-.5526;1.2168,3.794,.8119;4.2381,-.2209,2.7652;4.4728,-1.5644,1.1924;2.1838,1.2031,-1.0462;1.6796,1.4223,-2.2284;1.8765,.727,-2.8655; OH_H-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 R15 R16 1 1 1 3 3 4 4 5 5 6 6 8 8 8 14 15 2 3 4 5 6 8 14 7 14 12 13 9 10 11 15 16 1.0778 1.3639 1.3746 1.4081 1.5296 1.4641 1.3401 1.0103 1.3244 1.1881 1.1903 1.0891 1.0886 1.0869 1.3038 0.9634 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 3 1 1 5 1 1 8 3 3 7 3 3 12 4 4 4 9 9 10 4 4 5 14 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 14 14 14 15 3 4 4 5 6 6 8 14 14 7 14 14 12 13 13 9 10 11 10 11 11 5 15 15 16 129.4755 121.3782 109.146 104.5234 129.4902 125.9859 127.6068 107.8371 124.5539 125.0421 109.5263 125.4313 117.771 120.0755 122.1534 109.7722 109.5351 107.8767 110.1174 109.8803 109.6239 108.9666 120.8762 130.1572 113.5283 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 1 14 14 14 1 1 8 8 3 3 7 7 4 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 4 4 5 5 5 5 14 14 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 5 6 5 6 8 14 8 14 7 14 7 14 12 13 12 13 9 10 11 9 10 11 5 15 5 15 4 15 4 15 16 16 179.8877 -0.3388 0.0747 179.8482 0.4874 179.972 -179.6817 -0.1971 -179.7785 0.0754 0.4375 -179.7086 0.1928 -179.676 179.9218 0.053 112.8602 -126.1183 -6.8516 -66.5442 54.4773 173.744 0.2442 -179.6386 179.7485 -0.1343 -0.2004 179.668 179.6527 -0.4788 179.0417 -0.8133 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00187 0.00360 0.00650 0.00743 0.00890 0.01266 0.01748 0.02388 0.04060 0.04686 0.05313 0.06017 0.06151 0.07691 0.08642 0.10889 0.11885 0.12774 0.13502 0.16978 0.18449 0.18738 0.19279 0.22043 0.24416 0.24880 0.24994 0.25376 0.29145 0.33118 0.34992 0.35313 0.35961 0.37794 0.37977 0.42039 0.42872 0.47746 0.48891 0.53853 0.56496 0.64163 Angle between quadratic step and forces= 72.93 degrees. 1 2 0.00059444 0.00000037 0.00000029 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.03680 2.57742 2.59753 2.66102 2.89054 2.76682 2.53248 1.90927 2.50282 2.24523 2.24934 2.05808 2.05720 2.05398 2.46385 1.82054 2.25977 2.11845 1.90496 1.82428 2.26003 2.19887 2.22716 1.88211 2.17388 2.18240 1.91160 2.18919 2.05549 2.09571 2.13198 1.91589 1.91175 1.88280 1.92191 1.91777 1.91330 1.90183 2.10969 2.27167 1.98144 3.13963 -0.00591 0.00130 3.13894 0.00851 3.14110 -3.13604 -0.00344 -3.13773 0.00132 0.00764 -3.13651 0.00337 -3.13594 3.14023 0.00092 1.96978 -2.20118 -0.11958 -1.16142 0.95081 3.03241 0.00426 -3.13529 3.13720 -0.00234 -0.00350 3.13580 3.13553 -0.00836 3.12487 -0.01419 0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00010 0.00003 -0.00006 -0.00003 0.00007 0.00000 -0.00008 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00010 0.00003 -0.00009 0.00005 0.00004 -0.00005 -0.00017 0.00023 0.00011 -0.00001 -0.00009 -0.00009 0.00003 0.00006 -0.00013 0.00014 -0.00000 0.00003 -0.00000 0.00000 0.00005 -0.00010 0.00002 -0.00001 -0.00000 0.00001 -0.00010 0.00030 0.00032 -0.00011 -0.00009 -0.00155 -0.00020 -0.00119 0.00017 0.00029 0.00001 0.00027 -0.00001 0.00010 0.00011 0.00013 0.00014 0.00184 0.00192 0.00194 0.00028 0.00035 0.00038 -0.00016 -0.00044 0.00114 0.00087 0.00009 0.00041 -0.00019 0.00013 -0.00014 -0.00049 0.00000 0.00004 -0.00010 0.00003 -0.00006 -0.00003 0.00007 0.00000 -0.00008 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00010 0.00003 -0.00009 0.00005 0.00004 -0.00005 -0.00017 0.00023 0.00011 -0.00001 -0.00010 -0.00009 0.00003 0.00006 -0.00013 0.00014 -0.00000 0.00003 -0.00000 0.00000 0.00005 -0.00010 0.00002 -0.00001 -0.00000 0.00001 -0.00010 0.00030 0.00032 -0.00011 -0.00009 -0.00155 -0.00020 -0.00119 0.00017 0.00029 0.00001 0.00027 -0.00001 0.00010 0.00011 0.00013 0.00014 0.00184 0.00192 0.00194 0.00028 0.00035 0.00038 -0.00016 -0.00044 0.00114 0.00087 0.00009 0.00041 -0.00019 0.00013 -0.00014 -0.00049 2.03681 2.57746 2.59743 2.66104 2.89048 2.76678 2.53254 1.90927 2.50274 2.24525 2.24933 2.05808 2.05720 2.05399 2.46396 1.82057 2.25968 2.11850 1.90500 1.82422 2.25986 2.19910 2.22727 1.88210 2.17378 2.18231 1.91163 2.18925 2.05536 2.09585 2.13198 1.91592 1.91174 1.88281 1.92196 1.91767 1.91332 1.90182 2.10969 2.27168 1.98135 3.13993 -0.00559 0.00120 3.13886 0.00695 3.14091 -3.13722 -0.00327 -3.13744 0.00133 0.00790 -3.13652 0.00347 -3.13583 3.14036 0.00106 1.97162 -2.19926 -0.11764 -1.16114 0.95116 3.03278 0.00410 -3.13572 3.13835 -0.00148 -0.00341 3.13620 3.13535 -0.00823 3.12472 -0.01468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.002261 0.000594 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.704564e-08 0.000000 1.077828 0.000000 1.363914 2.211597 0.000000 1.374555 2.143348 2.231464 0.000000 2.192356 3.254147 1.408149 2.168830 0.000000 2.617912 3.041925 1.529609 3.730332 2.617979 0.000000 3.168939 4.208475 2.153476 3.142136 1.010342 2.916092 0.000000 2.547422 2.839389 3.656191 1.464137 3.578957 5.108825 4.503110 0.000000 3.199922 3.513323 4.208765 2.099678 3.994177 5.660054 4.846618 1.089091 0.000000 3.266216 3.628153 4.240036 2.096362 3.957235 5.713665 4.789221 1.088621 1.785156 0.000000 2.640208 2.493381 3.949843 2.074153 4.226709 5.247185 5.211951 1.086918 1.781178 1.777993 0.000000 2.950581 2.941614 2.333432 4.266095 3.642910 1.188125 4.070111 5.488606 6.078537 6.166915 5.391064 0.000000 3.646679 4.198975 2.362489 4.573102 2.955549 1.190297 2.832830 6.014890 6.513432 6.545019 6.281710 2.081757 0.000000 2.194049 3.213556 2.232426 1.340129 1.324435 3.706793 2.080005 2.483025 2.844278 2.766579 3.331803 4.557913 4.232034 0.000000 3.434966 4.390800 3.513867 2.299832 2.383539 4.943107 2.756429 2.840986 2.938320 2.783344 3.883675 5.846561 5.331506 1.303814 0.000000 4.095437 5.117883 3.877757 3.127435 2.545813 5.159408 2.544816 3.800852 3.856119 3.709572 4.833780 6.179018 5.334622 1.905494 0.963389 0.000000 4.0014557 1.7734523 1.2385151 1 -366.606938437 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 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=805254505. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.15D-14 1.96D-09 XBig12= 3.09D+01 2.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.15D-14 1.96D-09 XBig12= 2.62D+00 2.48D-01. 48 vectors produced by pass 2 Test12= 1.15D-14 1.96D-09 XBig12= 5.23D-02 3.63D-02. 48 vectors produced by pass 3 Test12= 1.15D-14 1.96D-09 XBig12= 5.59D-04 3.59D-03. 48 vectors produced by pass 4 Test12= 1.15D-14 1.96D-09 XBig12= 4.01D-06 2.24D-04. 48 vectors produced by pass 5 Test12= 1.15D-14 1.96D-09 XBig12= 2.37D-08 1.90D-05. 41 vectors produced by pass 6 Test12= 1.15D-14 1.96D-09 XBig12= 1.37D-10 1.59D-06. 8 vectors produced by pass 7 Test12= 1.15D-14 1.96D-09 XBig12= 7.61D-13 8.92D-08. 3 vectors produced by pass 8 Test12= 1.15D-14 1.96D-09 XBig12= 3.89D-15 7.09D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 340 with 51 vectors. Isotropic polarizability for W= 0.000000 81.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 25 26 27 28 29 30 31 32 33 34 O O O O O V V V V V -0.574325 -0.526425 -0.495085 -0.494206 -0.420520 -0.075907 -0.020400 -0.008915 0.002363 0.012064 1.761957 1.239607 0.838277 1.627897 1.505830 1.038224 0.375215 1.941810 0.184988 0.245813 3.651728024849D+02 PT12304.100S 2021-03-13T20:03:07.000 -10.40817 -10.40419 -6.92713 -1.34259 -1.25285 -1.14490 -0.97728 -0.93602 -0.86043 -0.81657 -0.80648 -0.71409 -0.70361 -0.68777 -0.65530 -0.63683 -0.61141 -0.60624 -0.57947 -0.57432 -0.52643 -0.49509 -0.49421 -0.42052 -0.07591 -0.02040 -0.00892 0.00236 0.01206 0.02063 0.02658 0.03213 0.04091 0.04159 0.05461 0.06247 0.06653 0.07113 0.08661 0.08851 0.09356 0.09733 0.09938 0.10509 0.11301 0.11935 0.12280 0.12983 0.13739 0.14088 0.15453 0.15504 0.16251 0.17139 0.17795 0.18500 0.18881 0.18973 0.19903 0.20895 0.21051 0.21638 0.22581 0.23791 0.24411 0.24867 0.26251 0.26572 0.26933 0.27989 0.28923 0.29884 0.30546 0.31683 0.32372 0.34740 0.36993 0.37517 0.38130 0.40597 0.43211 0.43777 0.43981 0.45644 0.46460 0.51440 0.52601 0.54064 0.55310 0.56629 0.57140 0.58909 0.61379 0.62414 0.62731 0.64790 0.66211 0.67133 0.67886 0.69448 0.70762 0.72434 0.76369 0.76536 0.78459 0.79008 0.81950 0.82399 0.83268 0.85515 0.88677 0.92277 0.92892 0.94342 0.96146 1.01424 1.01888 1.04417 1.05154 1.09086 1.09779 1.13062 1.13598 1.14600 1.17596 1.19718 1.20490 1.24830 1.28637 1.34914 1.35812 1.36879 1.41402 1.42572 1.45375 1.46719 1.54788 1.56095 1.58356 1.60311 1.62388 1.63093 1.66497 1.67985 1.68810 1.70232 1.70573 1.73965 1.74729 1.76941 1.82634 1.84762 1.85034 1.90762 1.94444 1.97862 1.99752 2.02524 2.02950 2.04654 2.09676 2.11192 2.12957 2.13244 2.15847 2.18195 2.19470 2.25831 2.28635 2.40769 2.42981 2.46793 2.48968 2.50849 2.52028 2.55468 2.57462 2.60287 2.62005 2.63343 2.67953 2.70345 2.73443 2.75563 2.78080 2.79927 2.83130 2.88781 2.89448 2.91055 2.92575 2.97319 2.99253 3.03344 3.03959 3.08444 3.19756 3.20766 3.32403 3.41529 3.49411 3.58619 3.62115 3.72141 3.74637 3.77190 3.84114 3.87125 3.91766 3.94424 4.03057 4.09183 4.70495 4.88767 4.96878 4.97987 5.25532 5.47647 5.82422 14.70576 23.79131 23.86878 23.99172 24.17945 35.54098 35.70432 49.96856 25 26 27 28 29 30 31 32 33 34 O|O|O|O|O|V|V|V|V|V -0.57432 -0.52643 -0.49509 -0.49421 -0.42052 -0.07591 -0.02040 -0.00892 0.00236 0.01206 -0.00081 0.01198 0.01029 -0.00017 -0.00007 -0.00010 -0.00346 0.00039 -0.00957 -0.01088 -0.00130 0.01945 0.01622 -0.00027 -0.00012 -0.00016 -0.00594 0.00066 -0.01582 -0.01791 -0.06338 -0.03144 -0.01972 0.07610 0.10845 0.12025 0.00896 0.06545 -0.00240 0.00190 -0.03156 0.04998 0.03836 0.04169 0.06064 0.06679 -0.00540 0.03597 0.01875 0.00808 0.01767 -0.00919 -0.00176 -0.02552 -0.03575 -0.03938 0.01336 -0.02044 0.01852 0.01542 0.00412 -0.05384 -0.04442 0.00062 0.00048 0.00048 0.02512 -0.00239 0.05260 0.06050 -0.10299 -0.04487 -0.02642 0.12439 0.17728 0.19143 0.01505 0.10182 -0.00028 -0.00061 -0.05136 0.07061 0.05073 0.06836 0.09917 0.10681 -0.01256 0.05584 0.02107 0.01325 0.02908 -0.01379 -0.00534 -0.04165 -0.05843 -0.06309 0.01716 -0.03160 0.02481 0.01620 0.00583 -0.07783 -0.10557 0.00209 -0.00030 0.00778 0.00896 -0.00394 0.08807 0.28915 -0.06611 -0.01908 -0.02409 0.08645 0.15844 0.30089 0.01857 0.20477 -0.04328 0.01707 -0.03845 0.03330 0.05728 0.05068 0.08760 0.16380 0.00516 0.09984 0.14959 -0.01804 0.01945 -0.00091 0.01537 -0.03006 -0.05188 -0.10193 0.05041 -0.06378 0.10466 0.00211 0.01809 0.07027 0.52009 -0.00865 0.00712 -0.06099 2.20770 -0.09208 -10.09827 0.18921 0.02266 -0.00412 0.05308 0.00450 0.02313 0.13113 0.01782 0.22963 -0.99760 -0.21073 0.00443 -0.00267 -0.11023 0.00544 0.01270 0.08229 0.03396 0.16334 3.41400 1.59488 -0.00257 -0.01787 -0.02460 0.00125 -0.00964 -0.03768 0.10518 -0.12900 2.79574 2.03416 -0.00540 -0.00199 0.00188 0.00882 -0.00070 0.00089 0.00576 -0.00729 0.00168 -0.00776 0.01017 0.00909 0.00223 -0.01225 -0.00207 -0.00011 0.00592 0.00902 0.00253 0.00052 0.00250 -0.01831 -0.00243 -0.01127 0.00596 -0.00373 -0.00319 0.01040 0.00078 -0.00635 -0.00498 0.00497 0.00020 -0.01422 0.01864 -0.00943 0.00128 0.01644 -0.00141 -0.00083 0.00694 -0.00311 -0.00086 0.00264 -0.01110 0.00506 -0.00154 -0.00465 -0.00321 -0.00419 -0.00013 -0.00777 0.00402 -0.00041 -0.00005 -0.00021 0.00411 -0.00018 0.00838 -0.00602 0.00015 -0.00743 0.00757 -0.00109 0.00014 0.00046 0.00583 0.00092 0.01884 0.01877 -0.00015 -0.01466 -0.00234 -0.00043 -0.00042 -0.00050 -0.04795 0.00054 -0.40157 -0.44254 -0.00251 0.01450 0.00067 -0.00427 0.00055 0.00351 -0.62854 0.06584 -2.60672 -3.03858 -0.00468 -0.00217 -0.00030 0.00618 0.00916 0.01291 0.00165 0.00989 0.00133 -0.00098 -0.00257 0.00144 0.00041 0.00350 0.00511 0.00713 -0.00355 0.00535 -0.00526 -0.00383 0.00138 -0.00403 -0.00075 -0.00195 -0.00305 -0.00433 -0.00177 -0.00325 -0.00642 -0.01022 0.00090 -0.03050 0.00297 -0.00019 0.00005 0.00001 0.00389 0.00036 -0.00019 -0.00472 0.00143 -0.04932 0.00483 -0.00030 0.00008 0.00002 0.00636 0.00057 -0.00034 -0.00735 -0.07941 0.08489 0.01017 -0.02386 0.13126 -0.04982 0.00627 0.00244 0.00208 -0.00082 -0.04436 -0.10761 -0.02674 -0.01301 0.07318 -0.02767 0.00142 0.00116 -0.00547 -0.00122 0.02396 0.07650 -0.01209 0.00824 -0.04351 0.01635 0.02038 -0.00065 -0.00250 0.00181 -0.00367 0.13061 -0.01384 0.00076 -0.00017 0.00016 -0.01858 -0.00144 0.00368 0.00998 -0.12901 0.12352 0.01555 -0.04050 0.21349 -0.07666 0.00865 -0.00213 0.00086 -0.00370 -0.07169 -0.15652 -0.04206 -0.02220 0.11917 -0.04245 0.00760 -0.00151 -0.00530 0.00193 0.03933 0.11156 -0.02012 0.01386 -0.07078 0.02516 0.03803 0.00105 -0.00477 0.00319 -0.00964 0.23161 -0.00609 0.00348 -0.00094 -0.00647 -0.01320 -0.02025 0.10454 0.38863 -0.08690 0.08171 0.00167 -0.02120 0.20462 -0.15819 0.04997 0.02707 0.01412 0.12325 -0.05207 -0.11305 0.01586 -0.01075 0.11317 -0.09380 -0.02812 0.01080 0.01729 -0.20476 0.02784 0.05878 0.03416 0.00696 -0.06760 0.05450 0.09839 -0.01081 0.06897 0.04185 -0.01963 0.02752 -0.45208 0.00099 -0.01029 0.04352 0.43388 0.08219 10.18254 4.47827 -0.02516 0.06707 0.06861 -0.00532 0.00064 -0.07583 0.29889 -0.06718 -1.08724 0.97349 -0.01892 -0.09474 -0.17495 -0.00236 -0.00396 -0.03076 -0.78090 0.05118 2.59495 -1.72959 0.00407 0.04428 -0.08741 0.00353 0.00327 0.02756 -0.42448 0.00515 1.02299 0.04073 -0.00629 -0.00512 0.02063 -0.00925 -0.00408 0.00671 0.00298 -0.00996 0.00257 0.00311 0.00905 0.00115 0.00933 0.01542 0.00832 -0.00616 0.00093 0.01847 0.00402 0.00208 0.00758 -0.00770 -0.00164 0.00530 0.00049 -0.01451 0.00537 0.00417 -0.00167 0.00367 0.00980 0.00184 0.00851 -0.00597 -0.00938 -0.03083 -0.00380 -0.01297 -0.00059 -0.00311 -0.00180 -0.00120 0.01101 0.00931 0.00867 0.01439 -0.00319 0.01527 -0.00204 -0.00368 0.00003 -0.00569 -0.00260 0.00028 -0.00000 -0.00000 -0.01044 -0.00027 0.00358 -0.00227 0.00004 -0.00932 -0.00419 0.00046 -0.00000 -0.00000 -0.01749 -0.00042 0.00587 -0.00380 -0.03084 0.02404 0.01386 0.14580 -0.07236 -0.04059 0.00174 -0.13219 0.00088 -0.00773 -0.01554 -0.02092 -0.00914 0.08105 -0.04000 -0.02237 -0.01321 -0.07279 -0.00663 0.00988 0.01556 0.03927 0.01372 -0.04814 0.02408 0.01325 -0.00840 0.04334 0.00633 -0.00233 -0.00021 0.03035 0.01157 -0.00124 -0.00001 -0.00008 0.06397 0.00053 -0.01640 0.01396 -0.04574 0.03742 0.02063 0.22621 -0.11208 -0.06235 -0.00005 -0.19950 -0.00071 -0.01055 -0.02296 -0.03465 -0.01311 0.12592 -0.06198 -0.03443 -0.01673 -0.11028 -0.00649 0.01168 0.02303 0.05747 0.02039 -0.07458 0.03723 0.02067 -0.01512 0.06509 0.00859 -0.00442 0.00170 0.02690 0.03664 -0.00397 -0.00018 0.00020 0.11177 0.00819 -0.03997 -0.01350 -0.04707 0.02558 0.02247 0.22473 -0.11871 -0.08806 0.03835 -0.32896 0.04864 -0.04511 -0.02740 -0.01251 -0.01742 0.12464 -0.06622 -0.04819 -0.08724 -0.17522 -0.10535 0.07952 0.01996 0.05947 0.01868 -0.07505 0.03980 0.02496 -0.00990 0.11145 0.01079 0.00159 0.01256 0.03610 0.00257 -0.01763 0.00254 -0.00316 0.75052 0.06021 -1.05595 0.44847 -0.00559 0.01803 -0.01285 0.02124 -0.03275 -0.08957 0.23193 -0.27701 0.52246 0.11501 -0.00254 -0.02157 0.01329 0.01061 -0.02453 -0.05764 -0.71293 -0.12567 -0.89846 -0.13375 -0.00326 0.01945 -0.01779 -0.00120 0.01234 0.03956 -0.45711 0.09979 0.07100 0.16353 0.00338 0.00110 0.00283 -0.00278 -0.00807 -0.00994 -0.00176 0.00552 0.00274 0.00637 -0.00327 -0.00006 0.00079 0.00270 0.01343 0.01542 -0.00014 -0.01273 0.00108 0.00129 -0.00664 0.00007 0.00084 0.00590 0.00650 0.00974 -0.00011 -0.00068 0.00378 0.00151 -0.00810 0.00106 0.00122 0.01215 -0.00027 0.00526 -0.00138 0.01481 -0.00317 0.00265 0.00299 0.00182 0.00156 -0.00575 0.00571 0.00354 -0.00290 -0.01279 -0.00430 0.00445 -0.00040 0.00810 -0.00815 0.00031 -0.00005 0.00001 -0.01872 0.00026 0.00478 -0.01197 -0.00064 0.01312 -0.01320 0.00050 -0.00007 0.00002 -0.03093 0.00042 0.00814 -0.01965 -0.10367 -0.02337 0.01208 -0.14225 -0.05613 0.06578 0.00636 -0.09556 -0.00720 0.00848 -0.05475 0.01693 -0.00608 -0.07867 -0.03104 0.03643 -0.02472 -0.05287 0.01769 -0.02217 0.03457 -0.04217 0.03821 0.04602 0.01861 -0.02160 -0.01671 0.03203 0.01727 -0.00962 0.00186 -0.03806 0.03989 -0.00146 0.00021 -0.00022 0.09800 -0.00111 -0.03077 0.06029 -0.15914 -0.03300 0.01727 -0.22138 -0.08521 0.09760 0.00555 -0.14311 -0.01095 0.01460 -0.08436 0.02117 -0.01031 -0.12247 -0.04716 0.05396 -0.03418 -0.07898 0.02750 -0.03660 0.05295 -0.06413 0.05341 0.07179 0.02828 -0.03205 -0.03260 0.04788 0.02760 -0.01323 0.00398 -0.06743 0.08061 -0.00300 0.00097 0.00268 0.30009 -0.00791 0.01538 0.20161 -0.14802 -0.01891 0.01635 -0.21410 -0.09437 0.14990 0.01885 -0.24452 -0.02497 -0.00148 -0.07749 -0.00295 -0.00292 -0.11923 -0.05202 0.08475 -0.02435 -0.13681 0.06033 -0.03679 0.05044 -0.06200 0.06240 0.06898 0.03087 -0.04865 0.03213 0.08334 0.04824 -0.06598 0.00034 -0.08428 0.06360 -0.00319 -0.00042 0.00803 -0.43605 0.03273 -0.23474 -1.00338 0.00809 -0.01576 -0.02134 -0.02794 -0.01485 0.08332 0.13591 -0.25535 0.00553 -0.19080 0.00587 0.02221 0.06356 -0.01402 -0.01098 0.04520 -0.35615 -0.14462 -0.12159 -0.18343 0.00010 -0.01115 0.04476 0.00946 0.00479 -0.03275 -0.16670 0.08972 -0.12965 -0.86282 0.00419 -0.00171 -0.00067 0.00027 -0.00811 0.00206 -0.00255 0.00444 -0.00029 0.00496 -0.00667 0.00597 -0.00032 -0.00075 0.01166 -0.00349 0.00128 -0.00420 -0.00090 0.00298 -0.00316 -0.01204 -0.00080 0.00038 0.00986 -0.00135 -0.00240 -0.01055 0.00253 -0.00310 0.00112 0.00273 0.00062 0.00191 0.01124 0.00113 -0.00215 -0.02258 -0.00268 0.00294 -0.00325 -0.00293 0.00065 -0.00141 -0.00140 -0.00206 -0.00418 0.01090 -0.00172 0.00269 -0.00155 0.02010 -0.00169 0.00001 0.00001 0.00006 -0.00494 0.00030 -0.00285 -0.01442 -0.00236 0.03122 -0.00264 0.00002 0.00002 0.00010 -0.00843 0.00050 -0.00479 -0.02433 -0.01417 -0.09382 -0.02467 -0.00502 0.04549 -0.14449 0.00101 -0.00890 -0.00244 0.01297 -0.01147 0.10048 0.12776 -0.00539 0.02576 -0.08154 -0.00394 -0.00495 0.00813 -0.01746 0.00655 -0.11189 0.14297 -0.00146 -0.01510 0.04808 -0.00218 0.00288 0.00705 0.00893 0.00590 -0.07604 0.00858 -0.00014 -0.00012 -0.00059 0.03853 -0.00223 0.02225 0.11250 -0.02522 -0.12260 -0.03164 -0.00906 0.07122 -0.24105 0.00355 -0.01629 -0.00266 0.03359 -0.01852 0.13140 0.16072 -0.00853 0.04028 -0.13616 -0.01231 -0.00853 0.01812 -0.04076 0.01078 -0.14585 0.17834 -0.00083 -0.02355 0.08044 -0.00714 0.00507 0.02292 0.02968 0.00541 -0.17972 0.00290 0.00016 -0.00058 -0.00267 -0.14998 0.00574 -0.12593 -0.54319 -0.00051 -0.03614 -0.01960 -0.00470 0.03837 -0.28217 0.04775 -0.02911 0.05456 0.18122 -0.00214 0.04004 0.11914 -0.00498 0.02173 -0.15900 -0.02645 -0.01004 -0.15382 -0.17972 0.00195 -0.04120 0.14345 -0.00217 -0.01236 0.09428 0.10260 0.00800 -0.08870 0.23919 0.00274 -0.07789 0.00894 -0.00011 0.00011 0.00177 -1.35035 0.09736 -0.94332 -4.02290 0.00056 0.01140 -0.00047 0.00147 0.00562 -0.11112 -0.04197 -0.03465 0.08930 0.13445 0.00026 -0.00895 0.02547 0.00314 0.00314 -0.06291 0.32982 -0.02765 -0.48113 0.44834 0.00078 0.01896 0.04136 0.00069 -0.00188 0.03730 0.44461 -0.01815 -0.53460 1.12730 -0.00269 -0.00521 0.01407 -0.00227 0.00470 -0.00472 -0.00145 -0.00465 0.00289 -0.00211 0.00338 0.01200 0.00701 0.00281 -0.00509 0.00635 -0.00047 0.00785 0.00037 -0.00393 0.00503 -0.02501 -0.00278 0.00246 -0.00847 0.00605 0.00134 0.00230 0.00302 0.00526 0.00746 0.00518 0.00655 0.00248 -0.01570 0.00775 -0.00190 -0.00371 -0.00058 -0.00147 -0.00251 -0.00694 0.00742 -0.00038 0.00644 -0.00163 -0.00214 0.00527 0.00060 0.00085 -0.00163 -0.01349 -0.00549 0.00026 -0.00004 -0.00019 -0.00113 0.00035 0.00585 -0.01661 -0.00190 -0.03645 -0.01368 0.00001 -0.00009 0.00015 -0.00779 0.00176 0.04098 -0.06884 0.00006 0.00596 0.01926 0.00183 -0.00135 -0.00149 -0.25576 -0.00108 0.09274 -0.28490 0.00033 0.00702 0.00048 0.00107 -0.00005 0.00507 -1.02492 0.01915 0.83577 -1.21601 -0.00751 -0.00108 0.00024 -0.01299 -0.00491 0.00722 -0.00211 -0.01671 0.00162 -0.00399 -0.00426 -0.00030 -0.00055 -0.00717 -0.00273 0.00396 0.01056 -0.00940 -0.00696 0.00948 0.00243 -0.00371 0.00091 0.00425 0.00163 -0.00233 0.01238 0.00563 -0.00535 0.00362 -0.00015 0.00186 0.00110 -0.00001 -0.00001 0.00002 -0.01062 0.00078 -0.02181 0.01191 -0.00025 0.00306 0.00177 -0.00001 -0.00002 0.00004 -0.01743 0.00126 -0.03539 0.01979 0.04893 -0.01654 -0.01022 -0.08011 0.01938 0.00298 -0.00780 -0.01014 -0.00592 -0.00121 0.02502 0.01463 0.00778 -0.04483 0.01103 0.00214 0.01010 -0.00547 0.01563 0.01051 -0.03286 -0.02710 -0.01065 0.02656 -0.00597 0.00054 -0.00522 0.00341 0.00738 0.01450 0.00054 -0.01052 -0.00480 -0.00025 -0.00001 -0.00026 0.05010 -0.00302 0.09581 -0.06640 0.07271 -0.02606 -0.01538 -0.11751 0.02607 -0.00042 -0.01035 -0.02345 -0.00915 -0.00345 0.03718 0.02458 0.01205 -0.06583 0.01500 0.00062 0.01078 -0.01238 0.02572 0.02116 -0.04872 -0.03998 -0.01552 0.03892 -0.00820 0.00170 -0.01096 0.00809 0.01271 0.02533 0.00306 -0.00937 -0.00758 0.00382 0.00107 0.00155 0.26404 -0.02489 0.60610 -0.17693 0.06353 -0.01759 -0.01266 -0.10731 0.03609 0.02600 0.01261 -0.04576 0.05553 -0.03741 0.03211 0.01216 0.00967 -0.06074 0.01929 0.01620 -0.01051 -0.01844 -0.09017 0.06098 -0.04188 -0.03687 -0.01227 0.03694 -0.01044 0.00652 0.01875 0.01031 0.02806 0.00887 0.01073 -0.01132 0.04705 0.00165 -0.01022 -0.02519 2.24744 -0.25011 5.31125 -3.51049 -0.02431 -0.00024 0.00978 0.01330 0.00544 0.06491 0.06037 -0.17038 -0.02678 -0.15526 -0.01889 -0.00102 -0.01488 0.00735 0.00417 0.05190 -0.11838 -0.04448 0.01763 0.34294 -0.00075 -0.00177 0.00052 -0.00275 0.00121 0.01823 -0.11426 0.08650 0.00317 0.12874 0.00077 0.00025 0.00010 -0.00321 0.00043 -0.00129 -0.00392 0.00324 0.00070 0.00154 -0.00636 0.00125 0.00082 0.00894 -0.00105 0.00279 -0.00015 -0.00587 0.00201 0.00029 -0.00608 -0.00307 -0.00117 0.01146 -0.00380 -0.00106 -0.00087 -0.01244 -0.00050 0.00166 -0.00330 0.00335 0.00191 0.01684 -0.00793 -0.00572 -0.00338 -0.02397 -0.00290 -0.00123 0.00163 0.00375 0.00152 -0.00834 0.00478 0.00458 -0.00473 0.01308 -0.00431 -0.00103 0.05248 0.01479 0.00467 -0.08213 0.02378 0.00766 0.00165 0.03119 -0.00234 -0.00157 0.07102 0.02248 0.00873 -0.12405 0.03741 0.01623 -0.00667 0.08048 -0.00630 -0.01034 0.02041 0.01159 -0.00504 -0.04343 0.02191 0.00039 -0.11759 0.20758 -0.30900 0.27478 0.03302 0.00545 0.00207 -0.03258 -0.00127 -0.02744 -0.58601 0.46785 -1.43645 0.97100 -0.00066 -0.00177 -0.00088 0.00062 -0.00058 -0.00095 -0.00464 0.00068 -0.00608 0.00177 -0.00383 -0.00079 -0.00014 0.00409 -0.00119 0.00077 0.00063 0.00324 -0.00290 0.00369 0.00197 -0.00039 -0.00008 -0.00509 0.00123 0.00072 0.00329 -0.00198 0.00429 -0.00323 -0.03425 0.01879 0.00977 0.07218 -0.02105 -0.00664 0.00079 -0.02731 -0.00389 -0.00300 -0.04844 0.02898 0.01621 0.10871 -0.03413 -0.01197 -0.00799 -0.07018 -0.00842 -0.01320 -0.02103 0.01398 -0.00192 0.04040 -0.01219 0.02733 -0.11341 -0.15008 -0.32502 0.25359 -0.03654 0.00587 0.00500 0.02848 0.00640 0.05635 -0.56102 -0.28270 -1.43942 1.06395 -0.00203 0.00173 0.00081 0.00405 -0.00142 0.00002 0.00327 0.00280 0.00626 -0.00576 0.00151 0.00080 0.00060 -0.00095 0.00005 -0.00161 0.00483 -0.00092 0.00376 -0.00016 -0.00257 -0.00083 -0.00003 0.00466 -0.00087 -0.00043 0.00203 0.00096 0.00117 -0.00226 -0.01901 -0.01826 -0.00658 0.01011 -0.00280 -0.00127 -0.00293 -0.00390 0.00258 0.00788 -0.02686 -0.02604 -0.00896 0.01449 -0.00504 -0.00541 -0.01652 -0.00880 0.00240 -0.00471 -0.00316 -0.00320 -0.00810 0.00359 -0.00134 -0.01948 -0.07175 -0.00897 -0.32229 0.23447 0.00459 -0.00382 0.00232 0.00355 -0.00125 -0.03399 -0.23982 -0.07962 -1.73733 0.27214 0.00209 -0.00124 -0.00059 -0.00444 0.00124 0.00116 -0.00118 0.00023 0.00008 -0.00085 0.00246 0.00216 0.00076 -0.00293 0.00097 0.00116 0.00036 -0.00052 -0.00263 0.00202 0.00084 0.00098 0.00030 0.00034 -0.00023 -0.00055 -0.00401 -0.00023 -0.00906 0.00066 0.00224 -0.10053 0.14200 -0.00311 0.00005 -0.00004 -0.00381 -0.00021 0.00625 0.00603 0.00342 -0.15715 0.23063 -0.00517 0.00011 -0.00003 -0.01140 -0.00094 0.03019 0.00884 0.00070 -0.07291 0.07622 -0.00115 -0.00033 -0.00034 -0.05044 0.00140 0.02585 -0.09529 -0.00184 -0.01054 -0.04133 -0.00214 -0.00024 -0.00219 -0.11250 0.00906 0.85227 -0.38250 -0.00124 -0.00191 -0.00581 -0.00020 0.00341 -0.01417 -0.00042 -0.00062 -0.00021 0.00052 -0.00091 0.00939 0.00028 -0.00016 0.00194 -0.00799 0.00010 -0.00030 -0.00049 -0.00335 0.00016 0.01020 -0.01696 0.00049 -0.00114 0.00472 -0.00092 0.00023 -0.00145 -0.00450 0.00329 -0.08890 -0.14427 0.00286 -0.00015 0.00001 0.00834 -0.00008 -0.00311 0.01204 0.00530 -0.13760 -0.23452 0.00458 -0.00014 -0.00001 0.03316 -0.00051 -0.02297 0.03885 0.00157 -0.06540 -0.08944 0.00155 -0.00043 0.00109 -0.04828 0.00720 -0.04055 -0.11300 -0.00091 -0.00329 0.01163 0.00343 -0.00048 -0.00085 0.91513 -0.04481 -0.20115 1.51420 -0.00147 0.00062 0.00833 -0.00061 0.00344 -0.01455 -0.00031 -0.00138 0.00018 -0.00136 -0.00037 -0.00726 -0.01549 0.00005 0.00194 -0.00821 0.00157 -0.00080 -0.00090 0.00529 0.00073 -0.01045 -0.00118 0.00016 -0.00113 0.00482 0.00195 0.00040 -0.00096 0.00457 0.00095 -0.00707 0.00188 -0.00017 -0.00001 -0.00009 0.00441 0.00027 -0.00435 -0.00304 0.00153 -0.01150 0.00293 -0.00027 -0.00002 -0.00014 0.00700 0.00046 -0.00755 -0.00515 0.01239 0.02056 -0.00634 0.00152 -0.09353 -0.05956 0.01080 0.19597 0.00381 -0.01304 0.00273 -0.02956 0.00987 0.00070 -0.05198 -0.03298 -0.00410 0.10795 0.00979 0.01379 -0.00676 0.01191 -0.00317 -0.00033 0.03014 0.01928 0.01285 -0.06336 0.00878 -0.02019 -0.00482 0.03914 -0.00649 0.00050 0.00013 0.00026 -0.00694 -0.00174 0.03479 0.01799 0.02034 0.03291 -0.00961 0.00335 -0.15780 -0.10141 0.01942 0.31671 0.00407 -0.02648 0.00497 -0.04651 0.01497 0.00145 -0.08769 -0.05655 -0.00728 0.17483 0.01704 0.02903 -0.01094 0.02023 -0.00495 -0.00073 0.05077 0.03258 0.02639 -0.10234 0.01157 -0.03700 -0.00844 0.07045 -0.03387 0.00239 -0.00071 -0.00227 -0.05468 0.00460 -0.12252 -0.00256 0.01955 0.01032 -0.00883 0.00007 -0.12513 -0.12715 -0.00129 0.58521 -0.01127 0.00042 0.00812 -0.01292 0.00627 0.00012 -0.06850 -0.06902 -0.03050 0.32093 0.04272 0.05257 -0.01233 0.00909 -0.01667 0.00159 0.04057 0.03844 -0.09853 -0.18687 -0.02918 0.07709 -0.01090 0.06881 -0.11208 0.01561 0.00578 0.03505 -0.55264 -0.03128 1.64818 2.97748 0.00127 0.01030 0.00143 0.00579 0.00730 -0.03080 -0.03300 0.21689 0.07783 0.48610 -0.00377 -0.01699 -0.03215 0.00376 0.00501 0.01199 -0.59117 0.17647 0.77367 0.45236 -0.00114 0.00231 -0.05123 0.00506 -0.00175 0.01114 -1.14205 -0.14710 1.47711 2.19953 0.01880 -0.00563 0.00565 -0.00510 0.01261 0.00245 0.01409 0.00268 0.00178 -0.01489 -0.02720 -0.00267 0.00286 0.01315 -0.01964 -0.00692 0.00515 -0.00501 0.00546 -0.00842 -0.02385 -0.00093 -0.00094 -0.00381 -0.01353 0.00275 0.00983 -0.00098 -0.00707 0.00269 -0.02390 -0.00100 0.00215 -0.02807 -0.00954 0.01684 -0.00471 0.00448 0.00155 -0.00493 0.00193 -0.00130 0.00360 0.02077 -0.00263 -0.01197 -0.00433 -0.00369 -0.00263 -0.00505 -0.00012 -0.00342 0.00048 0.00025 0.00001 0.00003 -0.02264 -0.00047 0.00246 0.01457 -0.00020 -0.00564 0.00080 0.00041 0.00002 0.00004 -0.03777 -0.00079 0.00410 0.02437 0.17057 -0.02011 0.00960 0.00601 0.09774 0.02903 0.01439 -0.08701 -0.00846 -0.00503 0.09809 0.03147 -0.01238 0.00225 0.05540 0.01678 -0.03998 -0.04918 0.01928 0.01088 -0.05273 -0.01210 0.00860 -0.00192 -0.03097 -0.00936 -0.02032 0.02740 0.01726 0.00708 0.00061 0.01711 -0.00220 -0.00134 -0.00002 0.00001 0.12796 0.00250 -0.01273 -0.08465 0.25386 -0.02921 0.01401 0.00917 0.14401 0.04274 0.02413 -0.12601 -0.01354 -0.00906 0.14586 0.04638 -0.01824 0.00345 0.08168 0.02485 -0.06462 -0.07108 0.02869 0.01989 -0.07860 -0.01669 0.01224 -0.00302 -0.04562 -0.01372 -0.03080 0.03987 0.02421 0.01170 0.00109 0.02798 -0.00731 -0.00211 -0.00017 -0.00149 0.25284 0.00653 -0.04648 -0.13758 0.22697 -0.02560 0.01178 0.00816 0.15146 0.05400 0.02525 -0.17737 -0.01663 -0.00278 0.13124 0.03974 -0.01588 0.00353 0.08559 0.03046 -0.06448 -0.10342 0.04457 0.00993 -0.07097 -0.01627 0.00950 -0.00189 -0.04824 -0.01815 -0.02582 0.05354 0.03803 0.01882 0.00149 -0.01671 -0.02340 0.00203 0.00067 -0.01260 -0.25922 -0.01762 -0.03645 0.03335 0.02569 -0.00863 -0.00126 -0.00277 0.03660 0.03091 -0.06846 -0.17554 0.01390 -0.06353 0.00719 0.01119 0.00108 0.00148 0.02037 0.02922 -0.07934 -0.08150 -0.04681 0.17640 -0.01431 -0.00852 -0.00103 0.00427 -0.01216 -0.00345 -0.33379 0.06935 0.03752 0.10208 -0.00285 0.00016 -0.00016 -0.00029 0.00157 0.00211 -0.00149 -0.00713 0.00129 0.00298 0.00311 -0.00038 0.00023 0.00041 -0.00312 -0.00356 0.00140 0.01150 -0.00013 0.00107 0.00510 -0.00017 -0.00017 0.00016 -0.00039 -0.00167 -0.00252 0.00646 0.00206 0.00132 0.01041 0.00096 -0.00027 -0.00013 0.00312 0.00018 -0.00008 0.00271 -0.00012 -0.00007 -0.00431 0.00147 -0.00057 0.00014 -0.00284 -0.00145 -0.00162 0.00313 0.00093 0.00003 -0.00097 -0.01313 0.00320 0.00050 0.00043 0.00030 -0.02378 -0.00206 0.00989 0.01736 -0.00157 -0.01928 0.00422 0.00123 0.00042 -0.00010 -0.09795 -0.00734 0.04044 0.06580 -0.00960 -0.00397 0.00584 0.00407 -0.00087 0.01549 -0.31578 0.01141 0.18289 0.26092 -0.00034 -0.00806 -0.00891 0.00114 -0.00044 0.00067 -1.27558 -0.02689 0.85995 1.56839 0.01713 -0.00116 0.00058 -0.00046 0.01121 0.00592 -0.00531 -0.01416 0.00103 -0.00022 0.00959 0.00028 -0.00027 -0.00015 0.00646 0.00341 0.01641 -0.00832 -0.00541 -0.00493 -0.00548 -0.00381 0.00149 0.00029 -0.00355 -0.00191 0.01409 0.00438 -0.00457 -0.00993 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 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 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 15 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 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 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 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10451 0.88452 0.18480 0.22917 0.21698 0.76768 0.45619 0.51725 0.49736 0.45979 0.24837 0.19517 0.16963 -0.11518 0.02926 -0.00128 0.03668 0.01626 0.01463 0.02312 0.01408 0.00881 0.26643 0.47237 -0.00975 -0.08031 0.00503 0.00696 0.01378 1.10447 0.88468 0.20806 0.23399 0.18835 0.75561 0.50941 0.53630 0.46264 0.47618 0.31782 0.21047 0.10310 0.28906 -0.03157 -0.13856 -0.10756 0.02722 0.01490 0.01268 0.00758 0.01067 1.09526 0.89607 0.28241 0.26334 0.25628 0.85150 0.64222 0.60593 0.59015 0.62758 0.48074 0.37115 0.32962 -0.21411 -0.05144 -0.00050 -0.01712 0.00663 0.00726 0.01302 0.00656 0.00565 1.09522 0.89595 0.28291 0.26609 0.26055 0.84437 0.64149 0.60545 0.60192 0.65215 0.47297 0.36861 0.35887 -0.21136 -0.01269 0.07811 -0.00646 0.00605 0.00542 0.01057 0.00520 0.00458 1.13280 0.85403 0.07747 0.17416 0.20465 0.67669 0.17196 0.35267 0.41125 0.48226 0.04978 0.14435 0.20712 0.07967 -0.00037 0.02130 0.00654 0.01128 0.00784 0.01625 0.00953 0.00847 0.26079 0.38045 -0.10440 -0.02460 0.01116 0.01845 0.01059 1.10436 0.88492 0.21801 0.18204 0.23743 0.73991 0.52646 0.45763 0.55854 0.50746 0.28157 0.16661 0.34548 0.13493 -0.00027 -0.02072 0.00901 0.01072 0.00624 0.00982 0.01372 0.01654 0.26945 0.46801 0.00389 -0.01644 0.00612 0.00743 0.00849 0.26932 0.46910 0.01720 -0.01102 0.01278 0.00328 0.00612 0.26937 0.47567 0.02255 0.00807 0.00470 0.00561 0.01216 0.26158 0.55518 0.15204 -0.02206 0.00138 0.00259 0.01049 0.26157 0.55813 0.15579 0.03080 0.00236 0.00873 0.00338 1.10450 0.88495 0.19446 0.21689 0.21441 0.76859 0.47851 0.49851 0.49212 0.23121 0.17144 0.13521 -0.05530 0.08424 0.05271 0.03792 0.13426 0.04467 0.04112 0.05315 0.02790 0.02265 1.08446 0.90871 0.36046 0.34216 0.27563 0.99003 0.75423 0.72519 0.61486 0.82294 0.56361 0.50284 0.32548 -0.04404 -0.00343 -0.03650 0.00085 0.00264 0.00369 0.00456 0.00229 0.00176 0.25793 0.33953 -0.00986 -0.00912 0.01828 0.02375 0.02467 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H C N N B H C H H H H H C O H 0.042207 0.325491 -0.075504 -0.048176 -0.225966 -0.099718 0.447566 -0.390391 0.253074 0.233199 0.201874 0.038798 -0.020758 0.165881 -0.202398 0.354821 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 8 14 15 C C N N B C C O 0.367698 -0.075504 -0.048176 0.221600 -0.081678 0.297756 0.165881 0.152423 1.00000 67.286 -24.901 89.346 16.714 -5.977 88.831 64.532 -18.197 82.935 11.207 -1.071 83.150 -32.7989 -0.0003 0.0002 0.0007 32.8071 45.2705 144.0290 173.9700 233.9944 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 142.4715 172.3438 233.6436 237.3446 285.7662 305.0173 312.5147 425.4758 542.9678 597.6964 630.0222 647.2207 675.2906 747.3213 860.6871 888.1693 893.1642 1003.3977 1029.7540 1097.5095 1163.2458 1166.7974 1206.4139 1245.0121 1309.0574 1321.3835 1393.2265 1454.7961 1491.2580 1501.2914 1519.5617 1570.6272 1666.7338 1738.7469 2616.0485 2712.3150 3092.8497 3182.8901 3206.4119 3293.7720 3664.6999 3878.4799 2.3102 1.4397 2.2408 2.2439 1.9840 1.4752 2.8554 1.3465 3.2393 4.2067 1.3393 2.9316 6.1084 8.2116 1.5301 1.5914 2.7455 1.4101 4.6313 1.5533 1.4997 1.3187 1.2299 1.6289 2.3899 2.9722 4.6493 1.6173 1.2446 1.0370 1.0984 5.5316 6.2546 3.8044 1.0538 1.1320 1.0326 1.1080 1.1065 1.1025 1.0829 1.0665 0.0276 0.0252 0.0721 0.0745 0.0955 0.0809 0.1643 0.1436 0.5627 0.8854 0.3132 0.7235 1.6412 2.7020 0.6678 0.7396 1.2904 0.8365 2.8935 1.1024 1.1957 1.0578 1.0547 1.4877 2.4129 3.0577 5.3172 2.0168 1.6308 1.3770 1.4943 8.0398 10.2372 6.7765 4.2491 4.9068 5.8199 6.6137 6.7028 7.0469 8.5683 9.4523 2.5176 0.2284 6.2507 2.5271 38.2488 60.5629 2.5685 0.9591 1.7381 17.2796 132.7241 47.2646 50.6681 14.1611 18.8877 27.0328 12.9240 40.8999 2.6818 36.4627 196.0779 11.4003 84.5200 68.6142 69.4748 31.3692 4.8462 40.7454 8.6146 21.2191 39.9026 29.1805 382.8836 315.1208 128.3423 93.3280 6.3068 0.9397 0.1777 16.0880 199.4482 298.1031 -0.12 -0.06 0.04 -0.12 -0.07 0.04 -0.09 -0.05 0.03 -0.09 -0.05 0.02 -0.07 -0.04 0.02 0.18 0.10 -0.06 -0.08 -0.04 0.02 0.13 0.07 -0.03 0.44 0.09 0.24 0.22 0.27 -0.39 -0.13 -0.06 0.02 0.20 0.13 -0.07 0.38 0.22 -0.11 -0.05 -0.03 0.01 0.04 0.02 -0.02 0.15 0.08 -0.05 -0.02 -0.01 0.01 0.04 0.01 -0.00 -0.07 -0.04 0.02 0.02 0.01 -0.00 -0.09 -0.05 0.03 0.07 0.03 -0.03 -0.14 -0.08 0.05 -0.03 -0.01 -0.00 -0.32 -0.19 -0.41 -0.20 -0.10 0.50 0.40 0.24 -0.10 0.15 0.07 -0.05 0.12 0.06 -0.05 -0.00 -0.00 0.00 0.08 0.05 -0.02 0.18 0.11 -0.06 -0.12 -0.03 0.06 -0.20 -0.06 0.08 0.02 0.04 0.03 -0.09 -0.03 0.03 0.14 0.10 -0.01 -0.01 -0.08 -0.08 0.26 0.15 -0.02 0.09 0.07 -0.08 0.04 -0.19 -0.36 -0.05 0.17 0.22 0.41 0.32 -0.17 -0.11 -0.33 0.01 0.06 0.04 -0.27 0.01 0.01 0.02 -0.06 -0.08 0.03 0.01 -0.08 0.05 -0.02 -0.10 -0.04 -0.02 -0.15 -0.00 0.02 -0.06 -0.08 -0.02 -0.05 -0.01 0.05 -0.00 -0.10 -0.03 0.14 0.17 0.05 0.02 -0.14 0.09 0.02 0.10 0.02 -0.06 -0.03 -0.02 0.13 0.31 0.33 0.05 0.09 -0.36 0.39 0.16 0.22 0.12 0.46 -0.01 -0.01 -0.05 -0.07 0.02 -0.02 -0.08 0.06 -0.06 0.01 0.05 -0.03 0.03 0.06 -0.04 0.03 0.06 -0.02 -0.06 0.00 -0.02 -0.01 0.02 0.01 -0.03 -0.01 -0.03 -0.13 -0.07 0.08 0.01 0.07 0.16 0.02 0.12 0.22 -0.04 0.20 0.22 0.11 -0.05 0.22 0.07 -0.02 -0.04 -0.20 -0.07 -0.04 -0.03 -0.01 -0.02 0.03 -0.15 -0.08 0.75 0.14 -0.18 0.03 -0.01 0.01 0.03 -0.01 0.01 0.05 -0.00 -0.01 -0.00 -0.02 0.03 0.02 -0.00 -0.01 -0.01 -0.01 0.03 -0.21 -0.12 0.04 -0.00 -0.04 -0.11 0.04 -0.09 -0.12 0.04 -0.09 -0.18 -0.08 0.03 -0.15 -0.04 0.02 0.03 -0.04 -0.05 0.08 -0.00 -0.00 0.02 -0.09 0.06 0.07 0.66 0.55 -0.24 -0.07 -0.03 0.02 -0.11 -0.05 0.03 -0.15 -0.07 0.05 0.21 0.13 -0.07 0.02 0.02 -0.00 0.02 0.01 -0.02 -0.13 -0.07 0.05 -0.02 0.00 0.04 -0.15 0.18 0.12 0.02 -0.16 0.01 -0.13 -0.11 0.09 -0.36 -0.23 0.11 0.54 0.31 -0.21 0.12 0.07 -0.04 -0.11 -0.11 0.02 0.22 0.06 -0.05 -0.07 -0.04 0.02 -0.13 -0.08 0.04 -0.06 -0.03 0.02 0.05 0.02 -0.02 0.04 0.02 -0.02 0.01 0.01 0.00 0.06 0.03 -0.02 0.01 0.00 0.00 -0.02 0.02 0.00 0.01 -0.02 0.01 0.00 -0.01 0.01 0.65 0.37 -0.21 -0.49 -0.27 0.17 0.07 0.04 -0.02 -0.05 -0.02 0.01 0.00 0.01 -0.00 -0.09 0.12 -0.07 -0.15 0.28 -0.16 -0.03 0.11 0.13 0.01 -0.11 -0.14 0.08 -0.06 0.07 -0.02 0.03 0.00 0.01 -0.18 0.20 0.10 -0.12 0.09 0.05 -0.02 0.15 0.03 0.04 0.19 0.24 -0.28 0.17 0.16 -0.28 0.06 -0.14 0.11 -0.31 0.05 -0.13 -0.08 -0.08 0.14 0.00 -0.22 0.26 -0.17 0.01 0.02 0.06 0.04 -0.06 0.11 -0.08 0.08 -0.13 0.07 -0.05 0.09 -0.03 -0.03 -0.02 -0.23 0.26 -0.25 0.26 0.09 -0.05 0.10 -0.17 0.02 0.10 -0.19 -0.01 0.12 -0.21 -0.00 0.06 -0.10 -0.01 -0.29 0.34 -0.27 -0.22 0.26 -0.24 0.03 -0.02 0.07 0.06 -0.06 0.11 0.16 -0.02 0.10 -0.02 -0.00 -0.00 -0.14 -0.05 0.03 0.05 0.02 0.00 0.04 0.02 -0.03 -0.11 -0.06 0.04 0.02 -0.02 0.03 0.79 0.44 -0.25 0.01 -0.00 -0.00 -0.01 0.02 0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 0.01 -0.06 0.04 0.00 -0.02 0.02 -0.01 -0.00 -0.01 -0.03 0.01 -0.01 0.19 0.12 -0.07 -0.19 -0.10 0.06 -0.51 -0.31 0.18 0.25 0.15 -0.09 0.10 0.06 -0.04 -0.09 -0.06 0.03 0.01 0.02 -0.02 -0.48 -0.28 0.16 0.01 0.02 -0.00 -0.06 0.07 0.00 0.01 -0.05 0.02 0.00 -0.01 0.01 -0.14 -0.08 0.04 -0.15 -0.07 0.03 -0.00 -0.01 0.01 0.02 0.01 0.01 -0.16 -0.08 0.04 -0.03 -0.01 -0.18 0.03 -0.09 -0.14 -0.01 -0.06 -0.07 -0.07 0.06 -0.11 0.11 -0.24 -0.03 -0.05 0.04 -0.07 0.26 -0.15 -0.10 -0.17 0.30 -0.01 -0.16 0.36 0.05 -0.21 0.39 0.05 -0.04 0.12 0.08 -0.04 0.04 -0.07 -0.04 0.05 -0.10 0.13 -0.16 0.11 0.08 0.02 0.30 -0.02 0.25 0.03 0.02 0.01 -0.01 0.29 0.18 -0.11 0.08 0.04 -0.03 -0.24 -0.13 0.08 -0.22 -0.12 0.07 0.01 0.00 -0.00 -0.17 -0.08 0.04 -0.03 -0.02 0.00 0.18 -0.18 -0.00 -0.06 0.22 -0.02 0.08 0.07 -0.03 -0.17 -0.10 0.06 0.01 -0.00 -0.00 0.56 0.32 -0.18 -0.08 -0.05 0.03 -0.18 -0.10 0.05 -0.06 0.05 -0.02 -0.01 0.25 -0.13 0.00 0.02 0.01 -0.01 0.00 -0.05 -0.00 0.04 0.06 0.04 -0.13 -0.11 0.02 0.04 0.07 0.02 -0.04 0.00 0.00 0.01 0.03 -0.00 0.02 0.04 0.06 -0.10 0.03 -0.35 0.50 -0.21 0.31 -0.28 0.51 0.00 -0.00 0.01 0.01 0.00 0.04 0.01 0.02 0.03 -0.14 -0.07 -0.02 0.69 0.46 -0.34 0.02 0.01 -0.03 0.01 0.03 -0.03 -0.03 0.04 -0.05 0.03 0.02 0.06 -0.02 0.09 -0.12 0.03 -0.05 -0.00 -0.00 -0.00 0.02 0.03 -0.06 0.00 0.02 -0.08 0.01 0.06 -0.23 0.12 -0.15 -0.01 -0.07 -0.03 0.03 0.03 0.04 -0.02 0.06 0.06 -0.02 0.07 -0.04 -0.08 0.19 0.68 0.30 -0.03 0.04 0.01 0.04 0.06 -0.02 0.06 0.07 -0.09 0.07 -0.03 0.04 -0.09 0.20 -0.12 0.16 -0.07 0.13 -0.00 -0.06 0.09 -0.03 -0.03 0.03 -0.06 -0.13 0.17 -0.02 -0.24 0.20 -0.11 -0.08 -0.03 0.04 0.02 -0.08 -0.06 -0.07 0.04 -0.15 -0.07 0.05 -0.16 -0.02 -0.01 0.01 0.09 0.06 -0.03 0.06 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.15 -0.08 0.05 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.56 0.29 -0.18 0.60 0.34 -0.19 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.06 -0.25 -0.21 0.22 -0.41 -0.15 0.07 -0.12 -0.01 -0.02 -0.01 -0.09 0.02 0.16 0.34 -0.07 0.08 -0.04 0.05 0.13 0.43 -0.01 -0.00 -0.03 0.00 0.03 0.02 -0.04 0.05 0.01 0.08 -0.12 0.03 -0.09 0.17 -0.08 -0.16 0.18 -0.33 -0.03 0.07 0.02 -0.03 0.04 -0.02 0.06 -0.06 0.12 -0.05 0.01 -0.14 -0.20 0.18 -0.24 0.01 -0.02 0.01 0.01 0.02 0.07 0.02 -0.03 0.02 -0.00 -0.00 -0.01 0.02 -0.03 0.02 0.03 0.02 0.12 0.03 -0.33 -0.22 0.24 -0.38 -0.22 -0.34 0.53 -0.13 -0.02 0.03 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.01 -0.01 -0.02 0.03 -0.02 0.10 -0.11 0.06 -0.05 0.03 -0.10 -0.00 0.05 0.00 0.05 -0.08 0.01 0.01 -0.01 0.01 0.24 -0.26 0.36 -0.01 -0.05 0.00 0.13 -0.12 0.04 -0.03 0.12 -0.04 0.11 -0.02 -0.00 0.14 -0.23 0.05 0.12 -0.08 0.24 -0.02 0.05 0.04 -0.04 0.05 -0.04 0.33 -0.33 0.48 0.00 -0.00 0.00 -0.02 0.04 -0.02 0.01 -0.01 0.02 0.07 0.02 -0.02 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.06 0.05 -0.08 -0.12 -0.06 0.04 0.46 -0.45 0.10 -0.14 0.56 -0.22 0.24 0.26 -0.08 -0.03 0.05 -0.01 -0.02 0.02 -0.05 -0.01 -0.01 -0.00 0.01 -0.01 0.01 -0.07 0.07 -0.10 -0.01 0.01 -0.02 0.29 -0.34 0.18 -0.04 0.04 -0.05 -0.01 0.02 0.00 -0.00 0.03 0.06 -0.02 0.02 -0.03 -0.02 0.07 -0.01 0.01 -0.01 0.02 0.00 -0.07 -0.04 0.05 -0.07 -0.06 -0.03 0.07 -0.01 0.24 -0.40 0.05 0.20 -0.10 0.46 0.02 -0.05 -0.03 0.02 -0.03 0.01 -0.24 0.24 -0.35 0.05 -0.04 0.05 -0.42 0.50 -0.26 0.01 -0.04 -0.04 0.06 -0.13 -0.02 -0.03 0.06 0.01 -0.05 0.07 -0.05 0.02 0.02 0.12 -0.03 0.07 -0.01 -0.03 0.07 -0.00 -0.04 0.06 0.02 -0.05 0.06 -0.00 0.24 -0.41 0.04 0.14 -0.03 0.38 -0.01 0.01 -0.02 0.01 0.01 0.03 0.08 -0.07 0.13 -0.03 0.02 -0.06 -0.29 0.32 -0.23 0.06 -0.11 0.01 -0.03 0.14 0.13 0.06 -0.09 0.05 -0.05 0.06 -0.06 -0.15 0.09 -0.34 0.02 -0.07 -0.08 0.09 0.16 0.21 -0.14 0.13 0.25 0.17 -0.29 0.03 0.10 -0.19 -0.02 0.06 0.00 0.20 0.01 0.04 0.11 -0.02 -0.01 -0.09 -0.16 0.12 -0.28 -0.00 -0.06 -0.11 0.25 -0.37 0.06 0.08 0.05 0.33 0.01 -0.02 -0.00 -0.03 -0.01 -0.12 -0.08 0.07 -0.12 -0.14 0.06 -0.28 -0.01 0.01 -0.01 0.03 -0.02 -0.00 -0.00 -0.03 -0.01 0.03 -0.03 0.01 0.06 -0.16 -0.09 0.15 -0.04 0.41 -0.00 0.00 -0.00 -0.02 0.03 -0.01 0.27 -0.27 0.38 -0.12 0.07 -0.22 0.11 -0.22 -0.09 -0.05 0.07 -0.04 0.18 -0.15 0.30 -0.07 0.11 -0.02 0.05 -0.06 0.05 0.11 -0.03 0.28 -0.08 0.09 -0.12 0.30 0.21 0.31 -0.24 -0.02 0.38 0.15 -0.23 0.05 -0.05 0.11 0.04 -0.02 -0.03 -0.11 0.05 -0.12 -0.04 -0.01 0.00 -0.01 0.02 -0.02 0.02 0.03 -0.06 -0.01 -0.06 0.05 -0.09 0.02 0.00 0.06 -0.03 0.09 0.05 -0.03 0.01 -0.06 -0.01 0.01 -0.01 0.33 -0.27 0.52 0.05 -0.10 -0.02 -0.16 0.28 0.18 -0.10 0.31 0.15 -0.21 0.30 -0.21 -0.00 -0.00 -0.01 0.01 -0.00 0.02 -0.03 -0.01 -0.10 0.02 -0.02 0.05 -0.10 0.12 -0.13 -0.02 0.03 -0.02 0.06 -0.07 0.04 -0.01 0.00 -0.03 0.03 -0.05 0.02 0.01 0.01 0.04 0.01 -0.01 0.01 -0.20 0.17 -0.30 0.04 -0.06 0.02 -0.48 0.31 -0.04 -0.03 0.53 -0.14 -0.19 0.28 -0.15 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.04 -0.04 0.03 -0.02 0.02 -0.02 0.11 -0.11 0.15 0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.04 -0.02 0.00 -0.06 0.38 0.36 0.15 -0.33 -0.30 0.60 0.35 -0.13 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.02 0.04 -0.04 0.04 -0.02 0.02 -0.02 -0.01 -0.02 -0.06 0.02 -0.01 0.03 0.00 -0.00 0.00 -0.12 0.09 -0.19 0.01 -0.01 -0.03 0.39 0.07 0.36 -0.15 -0.20 0.51 -0.33 0.38 -0.21 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.00 0.05 -0.05 0.08 0.10 -0.23 -0.09 -0.15 0.05 -0.32 -0.18 0.35 0.04 0.08 -0.14 0.01 0.08 -0.15 0.00 0.04 -0.07 0.02 0.03 -0.10 -0.12 -0.01 0.01 -0.01 -0.16 0.12 -0.02 -0.03 0.19 -0.06 -0.01 0.04 -0.03 -0.06 0.11 -0.00 0.06 -0.08 0.04 -0.10 0.27 0.16 0.02 -0.05 -0.03 -0.29 0.26 -0.44 -0.16 0.27 -0.03 0.31 -0.31 0.34 0.14 -0.22 0.04 0.11 -0.20 -0.01 0.08 -0.12 0.04 -0.03 0.04 -0.03 0.12 -0.16 0.07 -0.01 0.01 -0.01 -0.09 0.12 0.03 -0.04 0.13 0.03 -0.10 0.13 -0.07 0.00 -0.03 -0.03 -0.02 0.04 -0.01 -0.24 0.35 -0.13 0.06 -0.06 0.08 -0.17 0.17 -0.21 -0.04 0.07 -0.01 0.11 -0.11 0.11 0.06 -0.09 0.03 0.01 -0.09 -0.12 -0.09 0.08 -0.13 -0.01 0.02 -0.01 0.32 -0.24 0.55 0.01 -0.00 0.02 -0.01 0.04 0.06 -0.01 0.02 0.07 -0.13 0.19 -0.07 0.01 -0.02 -0.01 -0.01 0.02 0.00 0.12 0.01 0.38 -0.03 -0.01 -0.11 -0.21 0.17 -0.34 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 0.04 -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 0.11 0.19 0.65 0.26 -0.62 -0.27 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.07 -0.09 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.12 0.19 0.69 -0.25 0.58 0.25 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.04 -0.01 -0.31 -0.38 0.39 0.56 0.12 0.21 0.02 -0.19 -0.44 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.04 0.02 0.34 0.43 -0.45 0.64 0.13 0.25 -0.01 -0.03 -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 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.09 -0.15 -0.19 0.17 0.34 0.07 0.11 -0.04 0.36 0.80 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 -0.08 0.00 0.50 0.86 -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 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.06 -0.04 -0.00 0.00 -0.00 -0.27 0.80 0.54 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.04 -0.04 -0.19 0.71 0.67 6 1 6 7 7 5 1 6 1 1 1 1 1 6 8 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 1 6 7 7 5 1 6 1 1 1 1 1 6 8 1 12.00000 1.00783 12.00000 14.00307 14.00307 11.00931 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 12.00000 15.99491 1.00783 111.07297 451.02117 1017.64293 1457.18138 -0.53301 -0.10403 0.83969 0.61321 0.63629 0.46808 -0.58298 0.7644 -0.27536 asymmetric 1 0.19204 0.08511 0.05944 4.00146 1.77345 1.23852 341673.8 204.98 247.96 336.16 341.49 411.15 438.85 449.64 612.16 781.21 859.95 906.46 931.21 971.59 1075.23 1238.34 1277.88 1285.06 1443.67 1481.59 1579.07 1673.65 1678.76 1735.76 1791.29 1883.44 1901.18 2004.54 2093.13 2145.59 2160.02 2186.31 2259.78 2398.06 2501.67 3763.91 3902.42 4449.92 4579.47 4613.31 4739.00 5272.69 5580.27 0.130137 0.138036 0.138980 0.098419 -366.476802 -366.468902 -366.467958 -366.508520 86.619 29.715 85.368 0.000 0.000 0.000 0.889 2.981 40.031 0.889 2.981 27.994 84.841 23.754 17.343 1 0.616 1.911 2.770 2 0.626 1.877 2.410 3 0.654 1.789 1.851 4 0.656 1.784 1.823 5 0.684 1.700 1.499 6 0.696 1.664 1.389 7 0.701 1.650 1.349 8 0.787 1.415 0.874 9 0.898 1.155 0.559 10 0.956 1.037 0.454 0.537630e-45 -45.269517 -104.236915 0.388280e+15 14.589145 33.592747 0.399133e-58 -58.398882 -134.468395 1 0.142624e+01 0.154193 0.355043 2 0.116842e+01 0.067600 0.155656 3 0.841633e+00 -0.074877 -0.172412 4 0.827138e+00 -0.082422 -0.189784 5 0.670730e+00 -0.173452 -0.399388 6 0.621722e+00 -0.206404 -0.475262 7 0.604182e+00 -0.218832 -0.503879 8 0.410956e+00 -0.386205 -0.889270 9 0.290974e+00 -0.536146 -1.234521 10 0.250417e+00 -0.601337 -1.384629 0.288257e+02 1.459780 3.361267 1 0.201135e+01 0.303487 0.698804 2 0.177091e+01 0.248197 0.571494 3 0.147895e+01 0.169954 0.391333 4 0.146652e+01 0.166287 0.382891 5 0.133659e+01 0.125997 0.290120 6 0.129783e+01 0.113219 0.260697 7 0.128424e+01 0.108647 0.250169 8 0.114721e+01 0.059644 0.137335 9 0.107850e+01 0.032821 0.075574 10 0.105920e+01 0.024979 0.057517 0.100000e+01 0.000000 0.000000 0.460115e+08 7.662866 17.644402 0.292751e+06 5.466499 12.587078 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.0289 5.8709 -3.3394 12.9327 -18.0711 -25.2257 -30.4617 8.3056 -7.6762 3.7007 6.5151 -0.6396 -5.8755 8.3056 -7.6762 3.7007 -274.5644 -96.9572 -27.5948 -85.2495 -42.8304 -18.0929 -80.1049 -47.2784 7.9879 9.6730 -1838.1606 -651.4183 -359.5512 -258.1744 -150.3538 -172.9735 86.2443 -167.1876 84.8995 -440.2568 -339.5438 -210.5890 50.3737 -22.4313 -68.2904 0 -366.6069384 4.148E-9 3.378E-5 0.1301367 0.138036 -366.4689025 -366.4679583 -366.5085195 4.8438129,-0.475493,-4.3683199,6.1750043,-5.7070359,2.7513444 C01 [X(C4H8B1N2O1)] -0.2691189 -0.0975839 -1.0162637 0.27477 -0.3932653 0.2492742 -0.3554668 0.4637303 -0.254717 0.3047409 -0.3552474 0.2981411 0.16174 0.0313049 -0.0051618 0.0221714 0.1348636 -0.0147741 -0.0202085 0.0123261 0.1403803 -0.5155343 0.5381894 -0.2418658 0.5400892 -0.8167125 0.4954382 -0.2304501 0.4746673 -0.0271786 -0.3610958 0.3462386 -0.0676257 0.142733 -0.5451124 -0.2222082 -0.3864656 0.3429328 -0.7527998 -0.3235148 0.1241264 -0.1108693 0.2326387 -0.5920397 0.0883866 0.0822134 -0.2564736 -0.4209722 0.7508761 -0.4272816 0.2634902 -0.3977361 0.9763758 -0.280131 0.3110713 -0.3676517 0.7479378 0.3333819 0.0029649 -0.0415224 -0.0090216 0.386111 0.0269493 -0.0664654 0.0694839 0.2642664 0.3187428 -0.2240169 0.0043711 -0.2187778 0.5832021 -0.0543102 -0.0139124 -0.0111104 0.1332541 0.0195572 -0.0003709 0.0622861 0.0447502 0.005637 0.0204416 0.0422652 0.0634989 0.0660311 0.0043614 0.0288355 -0.0299497 -0.0353054 -0.0036282 -0.0206786 -0.0528185 0.0022 0.1045227 0.1095981 0.0177908 -0.0398049 0.0323923 0.0718502 0.0186181 -0.0031621 -0.046794 -0.012447 -0.1291716 0.0062813 -0.0096669 -0.0234249 -0.1156431 -0.0556239 -0.0557204 0.0312982 -0.2390311 -0.1508921 0.0348091 0.0033196 0.061669 -0.2448731 -0.0021751 0.0446205 -0.0761907 -0.1263099 0.6614464 -0.1808206 0.4359756 -0.1137309 0.6997697 0.1140775 0.5475766 -0.0823577 1.9671765 -0.5211756 0.0245206 -0.4719131 -0.0132417 -0.3049295 0.0415948 -0.5374709 0.1619132 -1.7239405 0.3669102 0.0706939 -0.0003373 0.0902615 0.3013988 0.0991119 0.0341859 0.0375052 0.5809691 67.2862344|-24.9012364|89.34554|16.7144907|-5.976518|88.8309166 -0.000048193 -0.000018979 -0.000017620 0.000002130 -0.000038988 0.000018191 0.000011958 -0.000053387 0.000000718 0.000048901 0.000035032 0.000057457 -0.000032630 0.000052195 -0.000042403 -0.000032927 -0.000032660 -0.000029502 -0.000001636 0.000017314 -0.000026646 -0.000008487 -0.000018453 0.000023115 0.000022470 0.000027408 0.000053697 0.000013982 0.000021891 0.000020958 0.000011602 -0.000004061 0.000042108 -0.000031375 -0.000061944 -0.000015883 -0.000020886 -0.000034380 -0.000039613 0.000055181 -0.000008288 0.000021054 -0.000015872 0.000067583 -0.000045801 0.000025783 0.000049717 -0.000019829 102.8666 AuxInfo=1/0/N:8,1,3,14,6,5,4,15/CRV:2.3,3.3,4.3/rA:16nC3HC3NNBHCHHHHHC3OH/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;/rC:2.6576,1.5956,1.0598;2.6606,2.1382,1.9911;3.2262,.394,.7545;2.0158,2.0861,-.0523;2.8983,.1817,-.5984;4.047,-.5464,1.6386;3.1667,-.6277,-1.1402;1.2802,3.346,-.1764;1.8083,4.0158,-.8535;.2782,3.147,-.5526;1.2168,3.794,.8119;4.2381,-.2209,2.7652;4.4728,-1.5644,1.1924;2.1838,1.2031,-1.0462;1.6796,1.4223,-2.2284;1.8765,.727,-2.8655;