Gaussian 16 GINC-VELLON APULGAR Optimization aminocyclopyrachlor CONF1 gas EM64L-G16RevC.01 5-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 55 55 364 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(C8H8ClN3O2)] C1[X(C8H8ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 205.5574999999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;4;5;6;2;3;15;16;17;18;19;20;21;22/rA:22nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.8622,-.54,.0553;-.1187,2.9227,.3813;-2.0869,2.2383,-.412;.9585,.5714,-.0124;.875,-1.78,.0055;-1.0953,-2.925,.0512;2.9965,-.6873,-.0283;3.7866,.377,.6885;3.7706,.3541,-.7948;1.5243,-.6243,-.0119;-.368,.6252,-.0038;-.4508,-1.7497,.0226;-1.1436,-.5163,.0105;-.973,1.9985,-.0401;3.3911,-1.6946,-.0181;4.6813,.0593,1.2074;3.2197,1.1534,1.1845;3.194,1.1154,-1.3026;4.6536,.0199,-1.3232;-2.0957,-2.9821,.0525;-.5503,-3.7672,.0485;-.5588,3.7804,.3169; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4110801/Gau-20521.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4110801/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/amino #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization aminocyclopyrachlor CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 11 11 12 13 14 22 14 10 11 10 12 12 20 21 8 9 10 15 9 16 17 18 19 13 14 13 1.7194 1.3272 0.9662 1.1986 1.3228 1.3276 1.3257 1.3262 1.3407 1.002 1.0031 1.507 1.5071 1.4736 1.0819 1.4835 1.0819 1.0817 1.0816 1.0819 1.3801 1.5011 1.4147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 14 10 10 12 12 20 8 8 9 9 10 7 7 9 9 16 7 7 8 8 18 4 4 5 4 4 13 5 5 6 1 1 11 2 2 3 2 4 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 11 12 20 21 21 10 15 10 15 15 16 17 16 17 17 18 19 18 19 19 5 7 7 13 14 14 6 13 13 11 12 12 3 11 11 107.6851 117.6479 118.0302 121.9965 118.3418 119.6447 119.2315 117.5048 119.2942 117.4361 113.8372 117.0205 116.7526 118.9423 117.6347 115.1024 116.8231 117.009 117.6662 118.9698 115.0339 125.3406 117.7734 116.8859 121.8731 116.0815 122.033 117.4405 120.6165 121.9429 124.9873 118.5055 116.4871 123.8792 111.7113 124.4074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 22 22 11 11 10 10 12 12 10 10 20 20 21 21 10 10 15 15 10 10 15 15 8 8 9 9 15 15 16 16 17 17 4 4 14 14 4 4 13 13 5 5 6 6 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 14 14 10 10 11 11 10 10 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 13 13 13 13 3 11 5 7 13 14 4 7 6 13 5 13 5 13 16 17 16 17 18 19 18 19 4 5 4 5 4 5 18 19 18 19 1 12 1 12 2 3 2 3 1 11 1 11 -0.6528 178.8436 -0.4752 179.6989 0.247 -178.4988 0.0685 179.8958 -179.4662 0.5516 -179.1261 0.8559 -0.6363 179.3457 141.8606 -0.3607 -2.5785 -144.7999 0.2509 -141.9308 144.6791 2.4974 33.8193 -146.0214 -34.8728 145.2865 179.4907 -0.35 -146.728 0.0291 0.0685 146.8256 178.6594 0.3239 -2.6695 178.995 -21.6653 157.828 159.5912 -20.9156 -179.1825 -0.7342 0.8361 179.2843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 378 A 364 A 585 378 988.8731219744 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 364 RedAO= T EigKep= 4.79D-06 NBF= 364 NBsUse= 363 1.00D-06 EigRej= 9.04D-07 NBFU= 363 Berny optimization. local minimum Step number 10 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.01117 0.01495 0.01870 0.02060 0.02100 0.02258 0.02457 0.02476 0.02521 0.02612 0.02648 0.02713 0.03194 0.03239 0.03436 0.03634 0.03986 0.07412 0.09422 0.10590 0.10803 0.15117 0.15957 0.15994 0.16106 0.16504 0.17241 0.22396 0.24212 0.24489 0.24956 0.25001 0.25094 0.25378 0.26173 0.27257 0.28069 0.29567 0.31922 0.32794 0.33554 0.35425 0.35757 0.35765 0.35768 0.35795 0.35891 0.42621 0.47187 0.47475 0.48616 0.53306 0.54056 0.55522 0.56545 0.57513 0.60155 0.61131 1.03586 -3.10897312e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.31083 2.54308 1.83253 2.27354 2.53139 2.52508 2.52596 2.53071 2.55721 1.89927 1.90171 2.87534 2.87513 2.79556 2.04481 2.82472 2.04733 2.04627 2.04620 2.04732 2.61670 2.85239 2.67646 1.87378 2.03786 2.06249 2.12458 2.06161 2.09631 2.08733 2.04933 2.08873 2.04859 1.98133 2.03794 2.02756 2.07595 2.04891 2.01950 2.02845 2.03796 2.04913 2.07645 2.01849 2.18865 2.05795 2.03658 2.13902 2.01629 2.12704 2.04689 2.09921 2.13708 2.14787 2.09600 2.03898 2.16709 1.94875 2.16715 -0.02582 3.09545 -0.01640 3.13038 0.01260 -3.08597 0.00466 3.14112 -3.12849 0.01084 -3.11997 0.02394 -0.01818 3.12572 2.46923 -0.01110 -0.04861 -2.52894 0.00883 -2.47096 2.52776 0.04797 0.59578 -2.54109 -0.60543 2.54089 3.13638 -0.00048 -2.57617 0.00013 0.00103 2.57733 3.11499 0.00155 -0.07232 3.09742 -0.98258 2.13869 2.20172 -0.96021 -3.12799 -0.01366 0.01122 3.12554 0.00000 -0.00001 0.00000 0.00004 0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00004 -0.00004 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00003 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00016 -0.00007 0.00006 0.00032 0.00027 0.00005 0.00018 0.00015 0.00031 0.00008 0.00004 0.00007 0.00009 0.00005 0.00002 0.00018 0.00006 0.00005 0.00005 0.00006 0.00022 0.00015 0.00002 -0.00029 -0.00028 -0.00014 -0.00004 -0.00003 -0.00000 0.00001 0.00024 -0.00002 0.00022 -0.00028 0.00005 0.00015 0.00008 0.00021 -0.00030 0.00015 0.00002 0.00020 0.00011 -0.00028 0.00016 -0.00013 -0.00003 0.00027 -0.00006 -0.00020 0.00008 0.00015 -0.00023 0.00010 0.00006 -0.00017 0.00021 0.00001 -0.00024 0.00038 -0.00034 -0.00068 0.00010 0.00014 -0.00013 0.00070 -0.00007 0.00024 -0.00018 0.00109 0.00152 -0.00109 -0.00067 -0.00006 0.00020 0.00009 0.00035 -0.00013 0.00014 -0.00036 -0.00009 -0.00035 0.00035 -0.00039 0.00032 -0.00033 0.00038 0.00012 0.00006 0.00000 -0.00005 -0.00047 0.00030 -0.00017 0.00060 0.00054 -0.00017 0.00025 -0.00046 0.00046 -0.00028 0.00002 -0.00072 -0.00017 -0.00002 -0.00004 -0.00020 -0.00015 -0.00006 -0.00016 -0.00010 -0.00020 -0.00006 -0.00004 -0.00010 -0.00011 -0.00008 -0.00001 -0.00020 -0.00004 -0.00004 -0.00003 -0.00005 -0.00014 -0.00021 -0.00011 0.00031 0.00014 0.00012 -0.00004 -0.00003 0.00002 -0.00004 -0.00007 -0.00005 -0.00006 0.00015 -0.00003 -0.00006 -0.00008 -0.00008 0.00015 -0.00007 -0.00002 -0.00007 -0.00009 0.00014 -0.00011 0.00010 0.00001 -0.00016 0.00010 0.00004 -0.00007 -0.00013 0.00020 -0.00010 -0.00003 0.00013 -0.00013 0.00009 0.00005 -0.00056 0.00021 0.00015 -0.00027 0.00002 0.00046 -0.00034 0.00008 0.00002 0.00034 0.00093 0.00061 -0.00050 -0.00082 0.00014 -0.00000 0.00003 -0.00012 -0.00000 -0.00014 0.00011 -0.00003 0.00017 -0.00022 0.00025 -0.00013 0.00021 -0.00017 -0.00004 -0.00001 -0.00001 0.00001 0.00018 -0.00000 -0.00029 -0.00047 -0.00056 0.00020 -0.00012 0.00064 -0.00035 -0.00018 -0.00002 0.00015 -0.00001 -0.00009 0.00002 0.00012 0.00013 -0.00001 0.00002 0.00005 0.00012 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00008 -0.00007 -0.00009 0.00002 -0.00014 -0.00002 -0.00008 -0.00007 0.00001 -0.00004 0.00017 -0.00007 0.00015 -0.00013 0.00002 0.00009 -0.00000 0.00013 -0.00015 0.00009 -0.00000 0.00013 0.00002 -0.00014 0.00005 -0.00003 -0.00002 0.00012 0.00004 -0.00016 0.00001 0.00002 -0.00004 0.00000 0.00002 -0.00004 0.00008 0.00011 -0.00019 -0.00018 -0.00013 -0.00053 -0.00017 0.00017 0.00033 0.00036 0.00001 0.00026 0.00016 0.00202 0.00213 -0.00160 -0.00149 0.00008 0.00019 0.00012 0.00023 -0.00013 0.00000 -0.00025 -0.00011 -0.00019 0.00014 -0.00014 0.00018 -0.00012 0.00020 0.00008 0.00005 -0.00000 -0.00004 -0.00029 0.00030 -0.00046 0.00013 -0.00002 0.00003 0.00013 0.00018 0.00011 -0.00047 0.00000 -0.00057 3.31082 2.54299 1.83255 2.27366 2.53152 2.52507 2.52598 2.53076 2.55733 1.89929 1.90171 2.87531 2.87512 2.79554 2.04481 2.82470 2.04735 2.04629 2.04622 2.04734 2.61678 2.85232 2.67637 1.87380 2.03772 2.06247 2.12450 2.06154 2.09632 2.08729 2.04950 2.08866 2.04874 1.98120 2.03796 2.02765 2.07595 2.04905 2.01935 2.02853 2.03795 2.04926 2.07646 2.01835 2.18870 2.05792 2.03656 2.13914 2.01633 2.12688 2.04690 2.09923 2.13705 2.14787 2.09602 2.03894 2.16717 1.94886 2.16697 -0.02599 3.09532 -0.01692 3.13021 0.01277 -3.08564 0.00502 3.14113 -3.12823 0.01100 -3.11794 0.02607 -0.01978 3.12423 2.46931 -0.01090 -0.04849 -2.52871 0.00870 -2.47095 2.52750 0.04786 0.59559 -2.54095 -0.60557 2.54107 3.13626 -0.00028 -2.57609 0.00018 0.00102 2.57730 3.11470 0.00184 -0.07278 3.09755 -0.98259 2.13872 2.20185 -0.96002 -3.12788 -0.01413 0.01122 3.12497 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000012 0.001680 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.540826e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 11 11 12 13 14 22 14 10 11 10 12 12 20 21 8 9 10 15 9 16 17 18 19 13 14 13 1.752 1.3457 0.9697 1.2031 1.3396 1.3362 1.3367 1.3392 1.3532 1.0051 1.0063 1.5216 1.5215 1.4793 1.0821 1.4948 1.0834 1.0828 1.0828 1.0834 1.3847 1.5094 1.4163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 14 10 10 12 12 20 8 8 9 9 10 7 7 9 9 16 7 7 8 8 18 4 4 5 4 4 13 5 5 6 1 1 11 2 2 3 2 4 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 11 12 20 21 21 10 15 10 15 15 16 17 16 17 17 18 19 18 19 19 5 7 7 13 14 14 6 13 13 11 12 12 3 11 11 107.3599 116.7608 118.1718 121.7296 118.1214 120.1097 119.5953 117.418 119.6755 117.3753 113.5218 116.7654 116.1705 118.9435 117.3941 115.709 116.2213 116.7664 117.4065 118.9717 115.6509 125.4004 117.9119 116.6872 122.5569 115.5249 121.8707 117.2782 120.2758 122.4459 123.0637 120.0917 116.825 124.1652 111.6552 124.1687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 22 22 11 11 10 10 12 12 10 10 20 20 21 21 10 10 15 15 10 10 15 15 8 8 9 9 15 15 16 16 17 17 4 4 14 14 4 4 13 13 5 5 6 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 14 14 10 10 11 11 10 10 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 13 13 13 3 11 5 7 13 14 4 7 6 13 5 13 5 13 16 17 16 17 18 19 18 19 4 5 4 5 4 5 18 19 18 19 1 12 1 12 2 3 2 3 1 11 1 -1.4792 177.3561 -0.9394 179.3576 0.7221 -176.8128 0.2669 179.9732 -179.2494 0.6209 -178.761 1.3718 -1.0419 179.0908 141.4765 -0.6358 -2.7852 -144.8975 0.5058 -141.5754 144.8298 2.7486 34.1355 -145.5936 -34.6887 145.5822 179.7013 -0.0278 -147.6038 0.0077 0.0588 147.6703 178.4758 0.0886 -4.1436 177.4691 -56.2974 122.5378 126.1491 -55.0157 -179.2207 -0.7829 0.6427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0191116626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.5574999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;4;5;6;2;3;15;16;17;18;19;20;21;22/rA:22nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.8622,-.54,.0553;-.1187,2.9227,.3813;-2.0869,2.2383,-.412;.9585,.5714,-.0124;.875,-1.78,.0055;-1.0953,-2.925,.0512;2.9965,-.6873,-.0283;3.7866,.377,.6885;3.7706,.3541,-.7948;1.5243,-.6243,-.0119;-.368,.6252,-.0038;-.4508,-1.7497,.0226;-1.1436,-.5163,.0105;-.973,1.9985,-.04;3.3911,-1.6946,-.0181;4.6812,.0593,1.2074;3.2197,1.1534,1.1845;3.194,1.1154,-1.3026;4.6535,.0199,-1.3232;-2.0957,-2.9821,.0525;-.5503,-3.7672,.0485;-.5588,3.7804,.3169; 0.000000 4.429805 0.000000 2.921996 2.229717 0.000000 3.979633 2.616110 3.494670 0.000000 3.937872 4.821178 5.009351 2.352910 0.000000 2.968256 5.937873 5.278017 4.055464 2.279289 0.000000 5.861149 4.785845 5.877697 2.395411 2.386583 4.664346 0.000000 6.741621 4.671887 6.258934 2.920214 3.687422 5.928161 1.507009 0.000000 6.746640 4.807053 6.165049 2.927039 3.685078 5.928398 1.507132 1.483537 0.000000 4.387883 3.928805 4.625554 1.322835 1.325707 3.487057 1.473582 2.571270 2.572200 0.000000 2.753599 2.342847 2.392351 1.327594 2.707392 3.624365 3.611503 4.219242 4.222259 2.267657 0.000000 2.698063 4.697929 4.332439 2.715679 1.326247 1.340689 3.607643 4.787765 4.786979 2.273528 2.376530 0.000000 1.719380 3.607559 2.942098 2.366909 2.381512 2.409559 4.143781 5.056197 5.055280 2.670205 1.380127 1.414746 0.000000 3.165761 1.327219 1.198578 2.401713 4.206456 4.925895 4.792790 5.080804 5.077022 3.621727 1.501126 3.784978 2.521085 0.000000 6.359516 5.813638 6.755172 3.324569 2.517733 4.652616 1.081924 2.224323 2.223653 2.151893 4.417358 3.842578 4.685434 5.717166 0.000000 7.654456 5.649852 7.292362 3.950859 4.394939 6.603919 2.218792 1.081904 2.219200 3.452589 5.223240 5.569081 5.974360 6.106351 2.498563 0.000000 6.413429 3.862701 5.646758 2.623800 3.936002 6.044542 2.215566 1.081702 2.204457 2.732347 3.816078 4.821871 4.817081 4.448889 3.096242 1.825805 0.000000 6.423534 4.132302 5.471949 2.637798 3.933450 6.046111 2.216437 2.204764 1.081643 2.734999 3.822933 4.821790 4.816748 4.442752 3.095954 3.102818 2.487495 0.000000 7.661651 5.840051 7.154427 3.959287 4.391217 6.603856 2.218773 2.219506 1.081905 3.453504 5.227164 5.567546 5.972709 6.100823 2.497318 2.531120 3.103100 1.825062 0.000000 2.559595 6.235579 5.240972 4.686016 3.204954 1.001964 5.585863 6.803623 6.801572 4.320553 4.000032 2.055467 2.643521 5.106366 5.636245 7.517323 6.829030 6.826814 7.513725 0.000000 3.969861 6.712012 6.215986 4.593804 2.445845 1.003105 4.697970 6.032678 6.030491 3.766318 4.396452 2.020037 3.304786 5.781828 4.453638 6.584413 6.301968 6.299548 6.580553 1.733324 0.000000 4.903036 0.966157 2.290105 3.564863 5.750679 6.732077 5.720084 5.532055 5.631953 4.883535 3.177176 5.539001 4.347103 1.863883 6.759443 6.488232 4.683032 4.879367 6.633222 6.939925 7.552320 0.000000 C8H8ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.5574999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;4;5;6;2;3;15;16;17;18;19;20;21;22/rA:22nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:2.9575,-.4932,-.0491;.165,2.9297,-.3791;2.1417,2.2736,.4169;-.8789,.5632,.0133;-.7616,-1.7867,-.0044;1.2249,-2.9034,-.0473;-2.8986,-.7246,.0264;-3.703,.3283,-.6916;-3.6887,.3057,.7917;-1.4275,-.6405,.012;.4467,.636,.0065;.5636,-1.7375,-.0197;1.2386,-.4942,-.0067;1.0319,2.0179,.0435;-3.2788,-1.7375,.0157;-4.5922,-.0022,-1.2117;-3.1466,1.1126,-1.1868;-3.1238,1.0751,1.3003;-4.5675,-.0412,1.319;2.226,-2.9461,-.0473;.6921,-3.7533,-.0453;.5926,3.7936,-.3141; 0.8867357 0.4991870 0.3297903 -101.57110 -19.18302 -19.12648 -14.35400 -14.32103 -14.31573 -10.32028 -10.28165 -10.25437 -10.25209 -10.24850 -10.18449 -10.17538 -10.17487 -9.48623 -7.25090 -7.24103 -7.24045 -1.13529 -1.04230 -1.02437 -0.96427 -0.90739 -0.88326 -0.87192 -0.78493 -0.71756 -0.68540 -0.64641 -0.60555 -0.60531 -0.58406 -0.55635 -0.52490 -0.50458 -0.49461 -0.49091 -0.47911 -0.47651 -0.46978 -0.45633 -0.41532 -0.39183 -0.38714 -0.37351 -0.36580 -0.35082 -0.33788 -0.32961 -0.32210 -0.30761 -0.30141 -0.28460 -0.26126 -0.24660 -0.07567 -0.02880 -0.00861 -0.00064 0.00812 0.01703 0.02674 0.02937 0.03110 0.03225 0.04525 0.05313 0.06068 0.06728 0.07325 0.07800 0.08044 0.08487 0.09395 0.10029 0.10278 0.10571 0.10955 0.11435 0.12563 0.12713 0.13590 0.14074 0.14602 0.15314 0.15492 0.16109 0.16661 0.16881 0.18038 0.18648 0.18788 0.18958 0.19385 0.20196 0.20592 0.20766 0.21500 0.21734 0.22272 0.23045 0.23371 0.23749 0.24095 0.24233 0.24974 0.25094 0.25521 0.25713 0.26403 0.27607 0.27663 0.28189 0.29071 0.29290 0.29979 0.30526 0.30947 0.31343 0.32001 0.32585 0.32717 0.33230 0.33731 0.34368 0.34904 0.35631 0.36317 0.37969 0.38030 0.39326 0.40894 0.42514 0.43444 0.44542 0.46092 0.46476 0.48461 0.48716 0.49531 0.52061 0.53576 0.54031 0.55193 0.55682 0.57785 0.58227 0.59010 0.60503 0.61951 0.62901 0.63780 0.64259 0.64784 0.65714 0.66429 0.68376 0.68681 0.69328 0.69938 0.71082 0.71813 0.72566 0.74506 0.75283 0.77702 0.78242 0.80291 0.81208 0.82266 0.83083 0.83441 0.84769 0.86671 0.86839 0.88110 0.88577 0.89401 0.90415 0.90903 0.93870 0.94157 0.95183 0.96764 0.97744 0.97922 0.98776 0.99599 1.02068 1.04340 1.05958 1.06469 1.09744 1.10711 1.13091 1.14780 1.15250 1.16530 1.17421 1.18504 1.19224 1.19598 1.22424 1.24121 1.24763 1.27652 1.29145 1.33214 1.34995 1.35875 1.36601 1.38699 1.40148 1.42547 1.44305 1.45782 1.47241 1.49228 1.53642 1.54560 1.55504 1.56434 1.57437 1.59216 1.60327 1.60523 1.61616 1.63517 1.64899 1.65795 1.68981 1.70930 1.71315 1.74638 1.76094 1.78056 1.79351 1.80883 1.81714 1.82995 1.84147 1.84677 1.86870 1.87351 1.90536 1.93535 1.95656 1.96789 2.01138 2.01873 2.03234 2.04884 2.06811 2.08958 2.13758 2.17017 2.18909 2.19719 2.22697 2.24591 2.24607 2.26304 2.28104 2.29098 2.32411 2.34990 2.37547 2.42742 2.43848 2.44638 2.48484 2.52856 2.54504 2.55650 2.56017 2.59073 2.59692 2.61571 2.62989 2.63655 2.64927 2.67452 2.70399 2.72328 2.74934 2.78198 2.78602 2.80229 2.83499 2.84099 2.85501 2.87980 2.89819 2.90368 2.92563 2.93877 2.94348 2.94869 2.98456 2.99317 3.03804 3.04899 3.07129 3.07394 3.13476 3.17924 3.19765 3.21627 3.29297 3.30680 3.34919 3.38112 3.42976 3.45607 3.49956 3.54791 3.58428 3.62262 3.63774 3.68814 3.69582 3.76086 3.82813 3.85384 3.87574 3.95339 3.97972 4.02385 4.06192 4.08579 4.24013 4.39705 4.40188 4.50105 4.57424 4.76916 4.88899 4.96702 5.04210 5.11268 5.17237 5.36086 5.43256 5.65831 5.85662 9.79825 23.65713 23.83123 23.88658 23.93223 23.93765 23.94333 24.03655 24.07106 25.82932 26.21972 26.72481 35.60776 35.70343 35.77199 49.86251 50.02214 215.79496 1-A. -0.5734 -1.9602 -0.4992 2.1025 -87.7265 -73.4862 -88.9768 -6.1654 -2.2400 -1.5325 -4.3300 9.9103 -5.5803 -6.1654 -2.2400 -1.5325 -10.9308 12.2528 0.0407 28.8554 -30.4284 -4.8826 3.8267 8.3362 -6.1424 -5.5347 -2499.9379 -986.3209 -170.1640 -22.5243 -9.2036 -45.8316 -21.6590 1.2320 -1.1192 -680.5171 -464.2803 -271.9920 -12.6218 -15.1203 0.9196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.5574999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;4;5;6;2;3;15;16;17;18;19;20;21;22/rA:22nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.8872,-.4492,.0639;-.5065,2.8374,.8266;-1.7244,2.3591,-1.0078;.9839,.5967,-.0498;.8805,-1.7779,.0306;-1.112,-2.921,.125;3.022,-.7012,-.048;3.8459,.373,.6466;3.8195,.3189,-.8469;1.5451,-.6194,-.023;-.3515,.6433,-.0398;-.4579,-1.7385,.055;-1.1366,-.4961,.0111;-.9549,2.0228,-.1463;3.3989,-1.715,-.0187;4.737,.0437,1.1675;3.2879,1.1673,1.1264;3.2447,1.0777,-1.363;4.6917,-.0483,-1.3743;-2.1158,-2.9704,.1286;-.5649,-3.7656,.1388;-.8978,3.7117,.6751; 0.000000 4.129264 0.000000 3.222867 2.253210 0.000000 4.011448 2.830257 3.370249 0.000000 3.995251 4.884519 4.997817 2.378151 0.000000 3.043852 5.832547 5.434849 4.098455 2.299080 0.000000 5.915573 5.073126 5.728380 2.416230 2.398201 4.695468 0.000000 6.808091 5.004966 6.140881 2.954060 3.714759 5.975247 1.521565 0.000000 6.811647 5.278020 5.909533 2.958552 3.715367 5.980051 1.521455 1.494777 0.000000 4.436388 4.108558 4.531068 1.339555 1.336679 3.518477 1.479348 2.593639 2.594599 0.000000 2.762984 2.364009 2.401176 1.336214 2.717564 3.648330 3.631526 4.261757 4.260693 2.278545 0.000000 2.750241 4.640742 4.418533 2.746357 1.339195 1.353219 3.632630 4.830218 4.831347 2.295735 2.386081 0.000000 1.752017 3.489195 3.088030 2.386260 2.389964 2.427690 4.164023 5.097510 5.095380 2.684725 1.384699 1.416320 0.000000 3.144626 1.345740 1.203106 2.408735 4.224366 4.953770 4.821312 5.137946 5.117473 3.639536 1.509420 3.799316 2.530394 0.000000 6.412785 6.057357 6.620024 3.343229 2.519646 4.671527 1.082066 2.236587 2.236000 2.153381 4.430320 3.857547 4.696499 5.739608 0.000000 7.719401 5.951116 7.200202 3.984192 4.414017 6.639851 2.230167 1.083399 2.230595 3.470640 5.264032 5.603650 6.010645 6.167710 2.508175 0.000000 6.470950 4.156530 5.576585 2.649088 3.958593 6.089030 2.222846 1.082841 2.212774 2.747839 3.857406 4.860270 4.856621 4.511401 3.103467 1.834155 0.000000 6.478172 4.686388 5.143901 2.658368 3.960478 6.097867 2.223308 2.212885 1.082805 2.750283 3.856392 4.863138 4.853897 4.473236 3.103230 3.114442 2.491416 0.000000 7.724529 6.339755 6.862657 3.989742 4.414762 6.647031 2.230078 2.230907 1.083397 3.471764 5.262404 5.605138 6.007385 6.138512 2.507354 2.543857 3.114779 1.833537 0.000000 2.637378 6.066954 5.463319 4.729052 3.226416 1.005052 5.619400 6.854858 6.855571 4.353474 4.024984 2.066850 2.663597 5.133771 5.657719 7.558164 6.878692 6.880878 7.559072 0.000000 4.049308 6.638984 6.338012 4.632882 2.460085 1.006343 4.721399 6.069708 6.072710 3.791723 4.417711 2.031668 3.321502 5.808519 4.465603 6.609074 6.336642 6.342365 6.613612 1.742882 0.000000 4.652304 0.969731 2.311912 3.710731 5.806301 6.658937 5.946467 5.800917 6.006641 5.021253 3.197522 5.502931 4.266566 1.878870 6.956439 6.741481 4.919092 5.315222 7.041277 6.814153 7.503862 0.000000 C8H8ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.5574999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;4;5;6;2;3;15;16;17;18;19;20;21;22/rA:22nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:2.9644,-.5514,-.0619;.6824,2.7893,-.8887;1.8823,2.3083,.9568;-.8746,.6091,.0237;-.8407,-1.7685,-.0141;1.1177,-2.971,-.0833;-2.9498,-.6284,.04;-3.7406,.4568,-.6757;-3.7186,.4286,.8187;-1.4711,-.5903,.0172;.4616,.6165,.0161;.4984,-1.7687,-.036;1.2131,-.5462,-.0126;1.1049,1.9794,.0995;-3.3562,-1.6312,.0279;-4.64,.1445,-1.1927;-3.1587,1.2257,-1.1681;-3.1228,1.1793,1.3226;-4.6023,.0965,1.3504;2.1197,-3.0497,-.0836;.5462,-3.7993,-.0835;1.0989,3.6543,-.7519; 0.8560951 0.4865580 0.3297423 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 378 378 378 378 378 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 364 RedAO= T EigKep= 1.03D-06 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 378 378 378 378 378 MxSgAt= 22 MxSgA2= 22. 1 -2.25608824e-01 -7.71195174e-01 -1.96414064e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.014787223 -0.000817333 0.000634548 0.011105899 0.010525304 0.005874399 -0.013312633 0.005605860 -0.005147702 0.005492147 0.009517806 -0.000145927 0.004877903 -0.011010856 0.000141299 -0.004913585 -0.010203816 0.000305925 -0.001889660 -0.007921508 0.000098507 0.004510570 0.004667722 0.008641729 0.004351597 0.004378012 -0.008863393 0.008049673 -0.000735140 -0.000184748 -0.003864932 0.003985757 -0.000640698 -0.001799462 0.004251611 -0.000373861 0.003376668 -0.002088404 0.000411312 0.001689930 -0.009315896 -0.000310380 -0.000249665 -0.000373697 -0.000006176 0.001115141 -0.000626271 0.000440560 -0.001131554 0.000447827 0.000007262 -0.001169142 0.000471481 0.000011069 0.001105748 -0.000636167 -0.000455485 -0.002804343 0.000212715 0.000032913 0.002061186 -0.002256305 -0.000004539 -0.001814263 0.001921296 -0.000466612 0.014787223 0.005034158 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1084.78848150263 -1084.78848548088 -0.000003978241 -1084.78848552675 -0.000000045872 -1084.78848553373 -0.000000006984 -1084.78848554026 -0.000000006532 -1084.78848554069 -0.000000000431 -1084.78848554080 -0.000000000103 -1084.78848554079 0.000000000007 -1084.78848554078 0.000000000014 -1084.78848554 9 1.081275334832e+03 -4.509891957427e+03 1.365017747686e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324327899 LenY= 11324184574 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7620.500S Mon Sep 5 11:39:10 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O N N N C C C C C C C C H H H H H H H H 0.442311 -0.169166 -0.250946 0.048175 -0.100996 -0.405206 0.012309 -0.322404 -0.318738 -0.333125 -0.001158 0.038112 -0.011040 -0.234111 0.155473 0.147461 0.169522 0.165025 0.147498 0.256765 0.281857 0.282382 -0.00000 -101.57520 -19.18846 -19.13453 -14.35667 -14.32495 -14.32249 -10.32762 -10.28669 -10.26066 -10.25521 -10.25440 -10.18913 -10.17967 -10.17928 -9.48956 -7.25431 -7.24425 -7.24404 -1.13221 -1.04404 -1.01879 -0.96045 -0.90330 -0.88085 -0.86789 -0.78500 -0.71745 -0.68604 -0.64427 -0.60694 -0.60421 -0.58609 -0.55512 -0.52367 -0.50495 -0.50248 -0.49081 -0.47765 -0.46977 -0.46614 -0.45409 -0.41974 -0.39050 -0.38846 -0.37340 -0.36884 -0.35424 -0.34008 -0.33299 -0.32346 -0.31065 -0.30517 -0.28407 -0.26774 -0.24864 -0.06580 -0.03358 -0.01085 -0.00404 0.00064 0.00406 0.01333 0.02632 0.02986 0.03359 0.04053 0.05409 0.06013 0.06568 0.06979 0.07663 0.08157 0.08344 0.09252 0.09998 0.10217 0.10469 0.10631 0.10902 0.12276 0.12522 0.12904 0.13551 0.14280 0.14874 0.15288 0.15953 0.16131 0.16557 0.17809 0.18333 0.18436 0.18576 0.18730 0.19250 0.19754 0.20371 0.20916 0.21250 0.21927 0.22512 0.22937 0.23576 0.23757 0.24030 0.24311 0.25067 0.25215 0.25412 0.25869 0.27366 0.28136 0.28416 0.28844 0.28965 0.29909 0.30313 0.30613 0.31135 0.31361 0.32007 0.32472 0.32674 0.32993 0.33657 0.34603 0.35000 0.35837 0.36276 0.37174 0.38260 0.38738 0.40308 0.42144 0.42867 0.44190 0.45569 0.46717 0.48125 0.48476 0.49339 0.49884 0.52955 0.53574 0.53967 0.54426 0.57264 0.57584 0.58449 0.59462 0.60055 0.60905 0.62873 0.63868 0.63984 0.65193 0.66373 0.67560 0.67841 0.68835 0.69634 0.69881 0.71821 0.72717 0.73200 0.74503 0.75313 0.77217 0.78867 0.79296 0.81991 0.82571 0.82793 0.83770 0.85973 0.86775 0.87675 0.87888 0.89561 0.89835 0.90525 0.93314 0.93759 0.95663 0.96242 0.96573 0.97483 0.98363 0.99957 1.02291 1.03691 1.06327 1.06910 1.09138 1.12185 1.13833 1.14464 1.16159 1.17259 1.18519 1.18701 1.19510 1.19970 1.22828 1.23460 1.24443 1.27401 1.30166 1.33176 1.34694 1.35713 1.36428 1.37044 1.39062 1.41694 1.43355 1.44959 1.47043 1.48064 1.50718 1.53401 1.53642 1.54759 1.56565 1.57898 1.58767 1.61083 1.61561 1.63153 1.65119 1.65362 1.67467 1.70180 1.70673 1.73330 1.75296 1.77666 1.78675 1.79668 1.80009 1.81163 1.82270 1.83917 1.85576 1.87664 1.91275 1.92024 1.94095 1.97466 1.98056 2.00453 2.03590 2.04312 2.05729 2.11331 2.12864 2.15795 2.17477 2.19326 2.21212 2.22242 2.23027 2.24124 2.26667 2.28740 2.31177 2.35321 2.36164 2.41527 2.43485 2.43856 2.45562 2.50555 2.51839 2.54351 2.55570 2.57363 2.58964 2.60270 2.61444 2.61780 2.67092 2.67895 2.70072 2.70840 2.74297 2.77236 2.77963 2.78406 2.79930 2.83490 2.85132 2.86235 2.88820 2.89230 2.91564 2.92494 2.93502 2.95131 2.97341 2.98117 3.00023 3.04090 3.05259 3.07672 3.10649 3.15726 3.17251 3.20734 3.26800 3.28901 3.31189 3.36327 3.40700 3.42646 3.46674 3.52698 3.57165 3.59042 3.62579 3.67602 3.69683 3.73936 3.80706 3.84861 3.86515 3.94582 3.97178 4.00611 4.04892 4.06245 4.17756 4.37609 4.38430 4.49229 4.55182 4.75880 4.85948 4.98245 5.05193 5.09636 5.14858 5.33831 5.39762 5.58161 5.83231 9.78941 23.63246 23.79768 23.85846 23.89661 23.90933 23.91231 24.01976 24.05648 25.82865 26.17436 26.69492 35.58799 35.67384 35.73591 49.85203 49.98846 215.78653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O N N N C C C C C C C C H H H H H H H H 0.465371 -0.145527 -0.238847 0.072322 -0.104800 -0.410738 -0.382028 -0.332076 -0.317988 0.022126 -0.466972 -0.160358 0.648848 -0.251074 0.158760 0.149365 0.169713 0.163448 0.149633 0.263138 0.282947 0.264737 -0.00000 -1.51588179e-01 -8.18617390e-01 -4.42990083e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3853 -2.0807 -1.1260 2.3970 -84.3856 -73.6280 -91.9241 -4.3797 -4.0762 -3.6416 -1.0730 9.6845 -8.6115 -4.3797 -4.0762 -3.6416 -6.2727 3.4331 -0.9804 35.5317 -19.3270 -8.3762 0.1344 2.8645 -14.7236 -10.6528 -2480.7811 -1000.2569 -225.4411 6.7177 -15.5011 -12.4192 -51.8287 -1.4830 -5.2693 -658.9030 -480.5133 -289.9741 -23.4579 -33.1594 -5.4608 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1084.7884855 9.928E-9 2.312E-5 -0.6150604,7.0979324,-6.482872,3.437919,-3.025947,2.546345 C01 [X(C8H8Cl1N3O2)] 0.128671 -0.8146925 0.4572456 -0.000000780 0.000001865 0.000006710 -0.000022909 -0.000005900 -0.000001048 -0.000040274 -0.000008571 -0.000017999 -0.000007904 0.000031891 0.000020227 0.000012040 0.000001098 -0.000001892 -0.000010777 -0.000028982 0.000104698 0.000017071 -0.000006733 0.000002115 -0.000015314 0.000000993 -0.000023010 -0.000011521 0.000005772 0.000020377 0.000013787 -0.000022296 -0.000015342 -0.000004512 0.000025669 0.000005548 -0.000025801 0.000049011 -0.000026754 0.000017653 -0.000031440 -0.000020196 0.000080854 -0.000022248 0.000018353 -0.000013749 -0.000004591 -0.000000325 0.000000455 0.000000781 -0.000000836 0.000003847 -0.000001322 0.000004987 0.000003234 -0.000001974 -0.000005865 -0.000001664 -0.000000677 0.000000105 -0.000000603 0.000006260 -0.000040135 0.000002982 0.000007607 -0.000029148 0.000003886 0.000003787 -0.000000568 205.5574999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;4;5;6;2;3;15;16;17;18;19;20;21;22/rA:22nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.8872,-.4492,.0639;-.5065,2.8374,.8266;-1.7244,2.3591,-1.0078;.9839,.5967,-.0498;.8805,-1.7779,.0306;-1.112,-2.921,.125;3.022,-.7012,-.048;3.8459,.373,.6466;3.8195,.3189,-.8469;1.5451,-.6194,-.023;-.3515,.6433,-.0398;-.4579,-1.7385,.055;-1.1366,-.4961,.0111;-.9549,2.0228,-.1463;3.3989,-1.715,-.0187;4.737,.0437,1.1675;3.2879,1.1673,1.1264;3.2447,1.0777,-1.363;4.6917,-.0483,-1.3743;-2.1158,-2.9704,.1286;-.5649,-3.7656,.1388;-.8978,3.7117,.6751; Gaussian 16 GINC-VELLON APULGAR Optimization aminocyclopyrachlor CONF1 gas EM64L-G16RevC.01 60 C1[X(C8H8ClN3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.5574999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;4;5;6;2;3;15;16;17;18;19;20;21;22/rA:22nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.8872,-.4492,.0639;-.5065,2.8374,.8266;-1.7244,2.3591,-1.0078;.9839,.5967,-.0498;.8805,-1.7779,.0306;-1.112,-2.921,.125;3.022,-.7012,-.048;3.8459,.373,.6466;3.8195,.3189,-.8469;1.5451,-.6194,-.023;-.3515,.6433,-.0398;-.4579,-1.7385,.055;-1.1366,-.4961,.0111;-.9549,2.0228,-.1463;3.3989,-1.715,-.0187;4.737,.0437,1.1675;3.2879,1.1673,1.1264;3.2447,1.0777,-1.363;4.6917,-.0483,-1.3743;-2.1158,-2.9704,.1286;-.5649,-3.7656,.1388;-.8978,3.7117,.6751; Optimization aminocyclopyrachlor CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/aminocyclopyrachlor/gas/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 11 11 12 13 14 22 14 10 11 10 12 12 20 21 8 9 10 15 9 16 17 18 19 13 14 13 1.752 1.3457 0.9697 1.2031 1.3396 1.3362 1.3367 1.3392 1.3532 1.0051 1.0063 1.5216 1.5215 1.4793 1.0821 1.4948 1.0834 1.0828 1.0828 1.0834 1.3847 1.5094 1.4163 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 14 10 10 12 12 20 8 8 9 9 10 7 7 9 9 16 7 7 8 8 18 4 4 5 4 4 13 5 5 6 1 1 11 2 2 3 2 4 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 11 12 20 21 21 10 15 10 15 15 16 17 16 17 17 18 19 18 19 19 5 7 7 13 14 14 6 13 13 11 12 12 3 11 11 107.3599 116.7608 118.1718 121.7296 118.1214 120.1097 119.5953 117.418 119.6755 117.3753 113.5218 116.7654 116.1705 118.9435 117.3941 115.709 116.2213 116.7664 117.4065 118.9717 115.6509 125.4004 117.9119 116.6872 122.5569 115.5249 121.8707 117.2782 120.2758 122.4459 123.0637 120.0917 116.825 124.1652 111.6552 124.1687 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 22 22 11 11 10 10 12 12 10 10 20 20 21 21 10 10 15 15 10 10 15 15 8 8 9 9 15 15 16 16 17 17 4 4 14 14 4 4 13 13 5 5 6 6 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 14 14 10 10 11 11 10 10 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 13 13 13 13 3 11 5 7 13 14 4 7 6 13 5 13 5 13 16 17 16 17 18 19 18 19 4 5 4 5 4 5 18 19 18 19 1 12 1 12 2 3 2 3 1 11 1 11 -1.4792 177.3561 -0.9394 179.3576 0.7221 -176.8128 0.2669 179.9732 -179.2494 0.6209 -178.761 1.3718 -1.0419 179.0908 141.4765 -0.6358 -2.7852 -144.8975 0.5058 -141.5754 144.8298 2.7486 34.1355 -145.5936 -34.6887 145.5822 179.7013 -0.0278 -147.6038 0.0077 0.0588 147.6703 178.4758 0.0886 -4.1436 177.4691 -56.2974 122.5378 126.1491 -55.0157 -179.2207 -0.7829 0.6427 179.0805 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00006 0.00117 0.00266 0.01245 0.01390 0.01731 0.01779 0.01902 0.01935 0.02256 0.02351 0.02431 0.02788 0.03060 0.03272 0.03442 0.03497 0.03925 0.05745 0.06081 0.06525 0.07031 0.09327 0.10597 0.12398 0.15260 0.15770 0.16470 0.16868 0.17160 0.17822 0.19346 0.21881 0.22581 0.23053 0.23723 0.24211 0.24880 0.25401 0.26656 0.26953 0.32737 0.34313 0.35261 0.35396 0.35707 0.35825 0.35885 0.37050 0.40189 0.40547 0.46170 0.48011 0.48578 0.49554 0.50625 0.51114 0.53136 0.58457 0.88063 Angle between NR and scaled steps= 0.50 degrees. Angle between quadratic step and forces= 60.82 degrees. 1 2 3 4 0.02096107 0.00226074 0.00001041 0.00000007 0.00302140 0.00214070 0.00214068 0.00214068 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.31083 2.54308 1.83253 2.27354 2.53139 2.52508 2.52596 2.53071 2.55721 1.89927 1.90171 2.87534 2.87513 2.79556 2.04481 2.82472 2.04733 2.04627 2.04620 2.04732 2.61670 2.85239 2.67646 1.87378 2.03786 2.06249 2.12458 2.06161 2.09631 2.08733 2.04933 2.08873 2.04859 1.98133 2.03794 2.02756 2.07595 2.04891 2.01950 2.02845 2.03796 2.04913 2.07645 2.01849 2.18865 2.05795 2.03658 2.13902 2.01629 2.12704 2.04689 2.09921 2.13708 2.14787 2.09600 2.03898 2.16709 1.94875 2.16715 -0.02582 3.09545 -0.01640 3.13038 0.01260 -3.08597 0.00466 3.14112 -3.12849 0.01084 -3.11997 0.02394 -0.01818 3.12572 2.46923 -0.01110 -0.04861 -2.52894 0.00883 -2.47096 2.52776 0.04797 0.59578 -2.54109 -0.60543 2.54089 3.13638 -0.00048 -2.57617 0.00013 0.00103 2.57733 3.11499 0.00155 -0.07232 3.09742 -0.98258 2.13869 2.20172 -0.96021 -3.12799 -0.01366 0.01122 3.12554 0.00000 -0.00001 0.00000 0.00004 0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00004 -0.00004 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00003 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00011 -0.00024 0.00001 0.00011 0.00012 -0.00011 0.00002 -0.00010 0.00114 0.00037 0.00030 -0.00007 0.00006 -0.00008 -0.00001 -0.00008 -0.00001 -0.00001 0.00001 0.00001 0.00014 -0.00017 -0.00038 0.00019 -0.00006 0.00005 -0.00340 -0.00331 -0.00345 -0.00023 0.00007 0.00006 0.00026 -0.00008 -0.00011 0.00006 -0.00003 0.00016 -0.00008 0.00005 0.00002 0.00009 -0.00007 -0.00004 -0.00011 0.00006 0.00006 0.00002 0.00000 -0.00005 -0.00008 0.00004 0.00001 -0.00011 0.00017 -0.00002 0.00017 0.00023 -0.00040 0.00009 0.00020 -0.00065 -0.00235 0.00334 0.00409 -0.00430 -0.00262 0.02339 0.00648 0.15703 0.17433 -0.13713 -0.11982 -0.00019 0.00003 0.00024 0.00046 -0.00040 -0.00043 -0.00002 -0.00005 -0.00046 -0.00201 -0.00036 -0.00190 -0.00083 -0.00238 -0.00008 -0.00014 -0.00002 -0.00007 0.00068 -0.00111 -0.00011 -0.00190 -0.00317 -0.00306 -0.00243 -0.00232 -0.00569 -0.00396 -0.02350 -0.02178 -0.00011 -0.00024 0.00001 0.00011 0.00011 -0.00011 0.00002 -0.00010 0.00114 0.00037 0.00030 -0.00007 0.00006 -0.00008 -0.00001 -0.00008 -0.00001 -0.00001 0.00001 0.00001 0.00014 -0.00017 -0.00037 0.00019 -0.00006 0.00006 -0.01550 -0.01546 -0.01627 -0.00023 0.00007 0.00006 0.00026 -0.00008 -0.00011 0.00006 -0.00003 0.00016 -0.00008 0.00005 0.00002 0.00009 -0.00007 -0.00004 -0.00011 0.00006 0.00006 0.00002 0.00000 -0.00005 -0.00013 0.00001 -0.00004 -0.00011 0.00016 -0.00001 0.00017 0.00023 -0.00040 0.00009 0.00020 -0.00065 -0.00235 0.00334 0.00409 -0.00430 -0.00262 0.02339 0.00648 0.15521 0.17251 -0.13531 -0.11800 -0.00019 0.00003 0.00024 0.00046 -0.00040 -0.00043 -0.00002 -0.00005 -0.00046 -0.00201 -0.00036 -0.00190 -0.00083 -0.00238 -0.00008 -0.00014 -0.00002 -0.00007 0.00068 -0.00111 -0.00011 -0.00190 -0.00317 -0.00306 -0.00243 -0.00232 -0.00569 -0.00396 -0.02350 -0.02178 3.31072 2.54284 1.83254 2.27365 2.53151 2.52496 2.52597 2.53061 2.55835 1.89964 1.90201 2.87527 2.87520 2.79548 2.04480 2.82463 2.04732 2.04626 2.04621 2.04733 2.61684 2.85222 2.67608 1.87397 2.03780 2.06255 2.10908 2.04614 2.08004 2.08710 2.04940 2.08879 2.04884 1.98125 2.03783 2.02762 2.07593 2.04908 2.01942 2.02849 2.03798 2.04922 2.07638 2.01845 2.18854 2.05801 2.03663 2.13904 2.01629 2.12699 2.04676 2.09922 2.13705 2.14775 2.09616 2.03898 2.16726 1.94898 2.16675 -0.02572 3.09564 -0.01705 3.12803 0.01595 -3.08187 0.00036 3.13850 -3.10510 0.01731 -2.96476 0.19645 -0.15349 3.00772 2.46904 -0.01107 -0.04837 -2.52848 0.00843 -2.47138 2.52773 0.04792 0.59531 -2.54310 -0.60579 2.53899 3.13555 -0.00286 -2.57626 -0.00000 0.00101 2.57726 3.11567 0.00044 -0.07244 3.09552 -0.98575 2.13563 2.19929 -0.96253 -3.13369 -0.01763 -0.01229 3.10377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000012 0.132636 0.021036 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.995346e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 364 A 364 585 378 55 55 978.8297211904 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0193318223 0.000000 4.129264 0.000000 3.222867 2.253210 0.000000 4.011448 2.830257 3.370249 0.000000 3.995251 4.884519 4.997817 2.378151 0.000000 3.043852 5.832547 5.434849 4.098455 2.299080 0.000000 5.915573 5.073126 5.728380 2.416230 2.398201 4.695468 0.000000 6.808091 5.004966 6.140881 2.954060 3.714759 5.975247 1.521565 0.000000 6.811647 5.278020 5.909533 2.958552 3.715367 5.980051 1.521455 1.494777 0.000000 4.436388 4.108558 4.531068 1.339555 1.336679 3.518477 1.479348 2.593639 2.594599 0.000000 2.762984 2.364009 2.401176 1.336214 2.717564 3.648330 3.631526 4.261757 4.260693 2.278545 0.000000 2.750241 4.640742 4.418533 2.746357 1.339195 1.353219 3.632630 4.830218 4.831347 2.295735 2.386081 0.000000 1.752017 3.489195 3.088030 2.386260 2.389964 2.427690 4.164023 5.097510 5.095380 2.684725 1.384699 1.416320 0.000000 3.144626 1.345740 1.203106 2.408735 4.224366 4.953770 4.821312 5.137946 5.117473 3.639536 1.509420 3.799316 2.530394 0.000000 6.412785 6.057357 6.620024 3.343229 2.519646 4.671527 1.082066 2.236587 2.236000 2.153381 4.430320 3.857547 4.696499 5.739608 0.000000 7.719401 5.951116 7.200202 3.984192 4.414017 6.639851 2.230167 1.083399 2.230595 3.470640 5.264032 5.603650 6.010645 6.167710 2.508175 0.000000 6.470950 4.156530 5.576585 2.649088 3.958593 6.089030 2.222846 1.082841 2.212774 2.747839 3.857406 4.860270 4.856621 4.511401 3.103467 1.834155 0.000000 6.478172 4.686388 5.143901 2.658368 3.960478 6.097867 2.223308 2.212885 1.082805 2.750283 3.856392 4.863138 4.853897 4.473236 3.103230 3.114442 2.491416 0.000000 7.724529 6.339755 6.862657 3.989742 4.414762 6.647031 2.230078 2.230907 1.083397 3.471764 5.262404 5.605138 6.007385 6.138512 2.507354 2.543857 3.114779 1.833537 0.000000 2.637378 6.066954 5.463319 4.729052 3.226416 1.005052 5.619400 6.854858 6.855571 4.353474 4.024984 2.066850 2.663597 5.133771 5.657719 7.558164 6.878692 6.880878 7.559072 0.000000 4.049308 6.638984 6.338012 4.632882 2.460085 1.006343 4.721399 6.069708 6.072710 3.791723 4.417711 2.031668 3.321502 5.808519 4.465603 6.609074 6.336642 6.342365 6.613612 1.742882 0.000000 4.652304 0.969731 2.311912 3.710731 5.806301 6.658937 5.946467 5.800917 6.006641 5.021253 3.197522 5.502931 4.266566 1.878870 6.956439 6.741481 4.919092 5.315222 7.041277 6.814153 7.503862 0.000000 C8H8ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.5574999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;4;5;6;2;3;15;16;17;18;19;20;21;22/rA:22nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:2.9644,-.5514,-.0619;.6824,2.7893,-.8887;1.8823,2.3083,.9568;-.8746,.6091,.0237;-.8407,-1.7685,-.0141;1.1177,-2.971,-.0833;-2.9498,-.6284,.04;-3.7406,.4568,-.6757;-3.7186,.4286,.8187;-1.4711,-.5903,.0172;.4616,.6165,.0161;.4984,-1.7687,-.036;1.2131,-.5462,-.0126;1.1049,1.9794,.0995;-3.3562,-1.6312,.0279;-4.64,.1445,-1.1927;-3.1587,1.2257,-1.1681;-3.1228,1.1793,1.3226;-4.6023,.0965,1.3504;2.1197,-3.0497,-.0836;.5462,-3.7993,-.0835;1.0989,3.6543,-.7519; 0.8560951 0.4865580 0.3297423 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 364 RedAO= T EigKep= 1.03D-06 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 378 378 378 378 378 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1084.78848554078 -1084.78848554076 0.000000000022 -1084.78848554 2 1.081275335059e+03 -4.509891957970e+03 1.365017748002e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324327899 LenY= 11324184574 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6788 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2233737872. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 66430 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.46D-14 1.45D-09 XBig12= 1.86D+02 6.42D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.46D-14 1.45D-09 XBig12= 5.35D+01 1.56D+00. 66 vectors produced by pass 2 Test12= 2.46D-14 1.45D-09 XBig12= 4.60D-01 1.00D-01. 66 vectors produced by pass 3 Test12= 2.46D-14 1.45D-09 XBig12= 2.75D-03 6.20D-03. 66 vectors produced by pass 4 Test12= 2.46D-14 1.45D-09 XBig12= 1.07D-05 3.54D-04. 63 vectors produced by pass 5 Test12= 2.46D-14 1.45D-09 XBig12= 2.72D-08 1.98D-05. 30 vectors produced by pass 6 Test12= 2.46D-14 1.45D-09 XBig12= 3.99D-11 6.41D-07. 3 vectors produced by pass 7 Test12= 2.46D-14 1.45D-09 XBig12= 5.40D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 426 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.786 -10.298 146.169 2.298 0.264 89.755 253.321 -18.501 223.769 8.397 1.600 142.445 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5592S Mon Sep 5 11:51:25 2022 -101.57520 -19.18846 -19.13453 -14.35667 -14.32495 -14.32249 -10.32762 -10.28669 -10.26066 -10.25521 -10.25440 -10.18913 -10.17967 -10.17928 -9.48956 -7.25431 -7.24425 -7.24404 -1.13221 -1.04404 -1.01879 -0.96045 -0.90330 -0.88085 -0.86789 -0.78500 -0.71745 -0.68604 -0.64427 -0.60694 -0.60421 -0.58609 -0.55512 -0.52367 -0.50495 -0.50248 -0.49081 -0.47765 -0.46977 -0.46614 -0.45409 -0.41974 -0.39050 -0.38846 -0.37340 -0.36884 -0.35424 -0.34008 -0.33299 -0.32346 -0.31065 -0.30517 -0.28407 -0.26774 -0.24864 -0.06580 -0.03358 -0.01085 -0.00404 0.00064 0.00406 0.01333 0.02632 0.02986 0.03359 0.04053 0.05409 0.06013 0.06568 0.06979 0.07663 0.08157 0.08344 0.09252 0.09998 0.10217 0.10469 0.10631 0.10902 0.12276 0.12522 0.12904 0.13551 0.14280 0.14874 0.15288 0.15953 0.16131 0.16557 0.17809 0.18333 0.18436 0.18576 0.18730 0.19250 0.19754 0.20371 0.20916 0.21250 0.21927 0.22512 0.22937 0.23576 0.23757 0.24030 0.24311 0.25067 0.25215 0.25412 0.25869 0.27366 0.28136 0.28416 0.28844 0.28965 0.29909 0.30313 0.30613 0.31135 0.31361 0.32007 0.32472 0.32674 0.32993 0.33657 0.34603 0.35000 0.35837 0.36276 0.37174 0.38260 0.38738 0.40308 0.42144 0.42867 0.44190 0.45569 0.46717 0.48125 0.48476 0.49339 0.49884 0.52955 0.53574 0.53967 0.54426 0.57264 0.57584 0.58449 0.59462 0.60055 0.60905 0.62873 0.63868 0.63984 0.65193 0.66373 0.67560 0.67841 0.68835 0.69634 0.69881 0.71821 0.72717 0.73200 0.74503 0.75313 0.77217 0.78867 0.79296 0.81991 0.82571 0.82793 0.83770 0.85973 0.86775 0.87675 0.87888 0.89561 0.89835 0.90525 0.93314 0.93759 0.95663 0.96242 0.96573 0.97483 0.98363 0.99957 1.02291 1.03691 1.06327 1.06910 1.09138 1.12185 1.13833 1.14464 1.16159 1.17259 1.18519 1.18701 1.19510 1.19970 1.22828 1.23460 1.24443 1.27401 1.30166 1.33176 1.34694 1.35713 1.36428 1.37044 1.39062 1.41694 1.43355 1.44959 1.47043 1.48064 1.50719 1.53401 1.53642 1.54759 1.56565 1.57898 1.58767 1.61083 1.61561 1.63153 1.65119 1.65362 1.67467 1.70180 1.70673 1.73330 1.75296 1.77666 1.78675 1.79668 1.80009 1.81163 1.82270 1.83917 1.85576 1.87664 1.91275 1.92024 1.94095 1.97466 1.98056 2.00453 2.03590 2.04312 2.05729 2.11331 2.12864 2.15795 2.17477 2.19326 2.21212 2.22242 2.23027 2.24124 2.26667 2.28740 2.31177 2.35321 2.36164 2.41527 2.43485 2.43856 2.45562 2.50555 2.51839 2.54351 2.55570 2.57363 2.58964 2.60270 2.61444 2.61780 2.67092 2.67895 2.70072 2.70840 2.74297 2.77236 2.77963 2.78406 2.79930 2.83490 2.85132 2.86235 2.88820 2.89230 2.91564 2.92494 2.93502 2.95131 2.97341 2.98117 3.00023 3.04090 3.05259 3.07672 3.10649 3.15726 3.17251 3.20734 3.26800 3.28901 3.31189 3.36327 3.40700 3.42646 3.46674 3.52698 3.57165 3.59042 3.62579 3.67602 3.69683 3.73936 3.80706 3.84861 3.86515 3.94582 3.97178 4.00611 4.04892 4.06245 4.17756 4.37609 4.38430 4.49229 4.55182 4.75880 4.85948 4.98245 5.05193 5.09636 5.14858 5.33831 5.39762 5.58161 5.83231 9.78941 23.63246 23.79768 23.85846 23.89661 23.90933 23.91231 24.01976 24.05648 25.82865 26.17436 26.69492 35.58799 35.67384 35.73591 49.85203 49.98846 215.78652 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O N N N C C C C C C C C H H H H H H H H 0.465371 -0.145527 -0.238847 0.072322 -0.104800 -0.410738 -0.382028 -0.332076 -0.317988 0.022126 -0.466972 -0.160358 0.648848 -0.251074 0.158760 0.149365 0.169713 0.163448 0.149633 0.263138 0.282947 0.264737 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O N N N C C C C C C C C 0.465371 0.119210 -0.238847 0.072322 -0.104800 0.135348 -0.223268 -0.012998 -0.004908 0.022126 -0.466972 -0.160358 0.648848 -0.251074 0.00000 -1.51588503e-01 -8.18617595e-01 -4.42990453e-01 1.78785613e+02 -1.02976102e+01 1.46168575e+02 2.29846212e+00 2.64326327e-01 8.97548477e+01 -35.1990 -3.3855 -1.3218 0.0006 0.0010 0.0025 0.5787 29.1643 47.3071 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -35.1963 29.1638 47.3066 76.0835 108.1634 122.9774 180.1199 200.5753 254.5642 266.4450 311.5399 361.1202 374.7246 376.8164 412.7749 527.7325 534.9525 585.6351 596.4565 649.4813 673.6166 701.0464 722.3898 791.7971 806.1485 819.5757 825.6822 882.8695 912.3921 932.2725 1018.1929 1047.8130 1065.1640 1087.4283 1088.8713 1109.1527 1126.0298 1175.4663 1203.5391 1218.5199 1280.6891 1323.8177 1340.0634 1418.6720 1458.3390 1458.4473 1479.0426 1501.2026 1572.4368 1585.5915 1645.7994 1813.2197 3123.7105 3126.0732 3181.3340 3210.1021 3224.2603 3611.3593 3741.9625 3750.0026 1.3976 8.8616 5.1011 3.4594 4.4032 5.1678 8.6646 4.1207 5.6934 6.2480 4.5978 7.3808 4.6850 7.4107 5.7796 2.1913 1.2757 1.8404 5.6261 2.4323 4.1922 6.0013 5.8527 5.6471 1.1566 6.1788 2.3647 3.6492 2.0633 5.3911 4.7677 1.7967 1.8174 2.2684 1.3280 1.8934 1.0963 2.7647 1.3710 2.1147 7.1186 2.2184 2.0106 6.8388 3.2211 1.2186 2.4650 1.5827 9.4796 4.2430 1.6836 10.5309 1.0499 1.0578 1.0913 1.1200 1.1163 1.0446 1.1063 1.0643 0.0010 0.0044 0.0067 0.0118 0.0304 0.0460 0.1656 0.0977 0.2174 0.2613 0.2629 0.5671 0.3876 0.6200 0.5802 0.3596 0.2151 0.3719 1.1793 0.6045 1.1208 1.7378 1.7995 2.0859 0.4428 2.4453 0.9498 1.6759 1.0120 2.7607 2.9122 1.1623 1.2149 1.5804 0.9277 1.3724 0.8190 2.2507 1.1700 1.8500 6.8791 2.2906 2.1273 8.1094 4.0362 1.5271 3.1770 2.1015 13.8097 6.2850 2.6868 20.3993 6.0361 6.0902 6.5075 6.8001 6.8374 8.0272 9.1269 8.8183 181.2551 5.4508 0.4707 6.7562 0.5385 0.1529 1.3352 9.0080 2.5565 3.7059 4.2736 2.9575 1.4644 0.7886 1.9850 3.2451 7.7117 45.4977 23.7354 53.7126 60.1187 5.4439 0.9862 25.1268 3.8497 3.0079 8.3871 21.0361 1.6718 23.2191 61.4199 12.2756 14.8348 88.5344 3.6950 42.1886 2.0974 285.7740 0.5588 6.9208 20.4374 23.2032 53.7636 69.4692 243.5930 39.7012 35.1079 16.5278 224.6999 107.1604 458.7799 299.6269 16.2982 13.7844 3.0170 0.4039 10.0827 104.2442 66.6737 90.3018 0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 -0.02 0.00 -0.00 0.04 -0.00 0.00 -0.16 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.00 -0.02 0.01 -0.00 -0.02 -0.01 0.00 0.02 -0.01 0.00 0.02 0.01 -0.00 -0.02 0.77 0.01 -0.00 0.62 0.01 -0.00 -0.01 -0.01 0.05 -0.01 0.41 -0.18 -0.30 -0.34 0.11 0.27 -0.01 0.00 0.01 -0.01 0.00 -0.05 -0.00 0.00 -0.04 -0.01 -0.01 0.02 -0.03 0.03 0.12 0.02 -0.05 0.11 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.05 -0.01 -0.00 -0.02 -0.01 -0.01 0.01 -0.00 -0.01 -0.02 -0.05 0.06 0.13 -0.05 0.07 0.14 0.03 -0.08 0.14 0.03 -0.09 0.12 -0.00 0.01 -0.26 -0.00 0.00 -0.23 0.37 -0.16 -0.30 0.01 -0.02 0.20 -0.07 0.00 -0.06 0.04 0.02 -0.13 0.00 0.00 -0.13 -0.00 0.00 -0.13 0.00 0.00 -0.04 -0.00 0.00 -0.11 -0.04 0.17 0.19 0.05 -0.17 0.19 -0.00 0.00 -0.13 0.00 0.00 -0.05 -0.00 0.00 -0.05 0.00 -0.00 0.02 -0.00 0.01 -0.08 -0.00 0.01 -0.29 -0.07 0.29 0.18 -0.07 0.28 0.33 0.09 -0.28 0.32 0.09 -0.28 0.17 0.00 -0.00 0.02 -0.00 0.00 -0.08 -0.07 0.01 -0.08 -0.00 0.01 -0.14 0.03 0.05 0.06 -0.02 -0.05 0.06 -0.00 0.00 -0.06 0.00 -0.00 0.05 0.01 -0.01 0.23 -0.00 0.00 -0.15 0.03 0.14 0.03 -0.03 -0.14 0.02 -0.00 -0.00 -0.06 -0.00 0.00 -0.04 0.00 -0.00 0.09 -0.00 0.00 -0.03 -0.00 -0.00 0.02 -0.00 0.00 -0.34 0.05 0.24 -0.06 0.05 0.23 0.20 -0.05 -0.24 0.19 -0.05 -0.24 -0.07 0.01 -0.01 0.44 0.01 -0.01 0.44 0.02 0.04 0.11 -0.01 0.01 -0.03 -0.05 -0.15 -0.08 0.08 0.13 -0.09 0.00 -0.01 0.25 -0.00 -0.00 0.01 -0.01 0.00 -0.12 -0.01 0.01 -0.09 0.13 0.13 -0.05 -0.13 -0.11 -0.05 -0.00 -0.00 0.10 -0.00 -0.01 0.19 -0.00 -0.00 0.02 -0.00 -0.00 0.10 0.01 0.00 0.02 -0.01 0.01 -0.31 0.21 0.23 -0.25 0.23 0.20 0.17 -0.21 -0.19 0.17 -0.22 -0.19 -0.26 -0.01 -0.00 -0.01 -0.01 0.00 -0.10 -0.03 -0.13 -0.26 -0.03 0.03 0.02 0.23 0.05 -0.01 0.23 -0.11 -0.06 -0.03 0.08 0.02 -0.02 0.07 0.00 -0.03 0.06 -0.01 -0.03 -0.06 -0.00 -0.19 -0.18 -0.00 -0.20 -0.19 0.00 -0.02 0.07 0.01 -0.02 0.06 0.02 -0.02 0.06 0.01 -0.03 0.06 0.02 0.12 0.00 -0.01 0.11 -0.11 -0.01 -0.13 -0.33 -0.02 -0.31 -0.08 0.01 -0.33 -0.09 0.01 -0.15 -0.34 -0.01 -0.03 0.05 0.00 -0.04 0.06 -0.01 0.38 -0.02 -0.05 -0.10 0.31 0.03 0.10 -0.09 -0.00 0.13 -0.30 -0.07 -0.11 -0.10 -0.00 -0.02 -0.11 0.01 0.09 -0.00 -0.01 -0.06 -0.03 0.00 0.13 0.13 0.00 0.14 0.13 -0.00 -0.06 -0.13 0.00 -0.13 -0.06 0.01 -0.01 -0.05 0.01 -0.08 -0.02 0.02 0.00 -0.14 -0.01 -0.21 0.03 0.01 0.06 0.30 0.02 0.29 0.00 -0.01 0.29 0.01 -0.00 0.07 0.31 -0.01 0.10 0.10 -0.00 0.18 -0.06 -0.01 0.29 -0.17 -0.06 0.00 -0.02 0.04 0.03 0.11 -0.00 -0.06 -0.08 0.00 -0.00 -0.00 -0.15 0.01 -0.01 0.31 0.00 0.01 -0.15 0.00 -0.01 0.03 0.14 0.06 -0.01 -0.11 -0.06 -0.01 0.01 -0.01 0.12 -0.00 0.01 -0.13 0.01 0.00 0.05 0.00 0.00 -0.03 -0.02 0.01 -0.07 -0.00 -0.00 -0.08 0.22 0.12 -0.19 0.24 0.08 0.15 -0.21 -0.10 0.16 -0.21 -0.11 -0.19 0.00 0.02 -0.55 0.01 0.01 -0.25 0.01 0.10 0.12 0.02 0.05 -0.07 -0.04 -0.13 0.03 0.05 0.07 0.03 0.03 0.01 -0.23 -0.00 0.01 0.20 -0.05 -0.03 -0.14 -0.00 0.03 -0.15 -0.18 -0.01 -0.00 0.10 0.01 -0.01 0.00 0.03 -0.11 0.03 -0.03 0.12 -0.00 -0.02 0.17 0.02 -0.03 0.30 0.03 -0.03 0.08 0.02 0.02 -0.07 -0.27 -0.08 0.19 -0.35 0.03 -0.13 0.20 0.03 -0.15 0.23 0.00 0.19 -0.06 -0.08 -0.21 -0.09 -0.01 -0.36 -0.07 -0.10 -0.07 0.15 0.18 0.03 -0.09 -0.12 0.02 -0.04 -0.05 0.03 0.10 0.03 0.01 -0.01 0.07 -0.01 -0.21 -0.18 0.04 0.00 0.10 0.05 -0.08 0.02 0.00 -0.19 0.01 0.01 0.02 0.08 0.03 0.11 -0.10 -0.08 -0.00 -0.06 -0.06 0.10 -0.10 -0.14 0.03 -0.10 -0.02 0.05 0.08 0.03 0.01 -0.09 -0.08 -0.14 0.11 0.07 -0.35 0.10 0.05 -0.17 -0.13 -0.06 -0.22 -0.37 -0.01 -0.37 -0.07 0.13 -0.26 -0.05 0.07 0.09 -0.06 -0.00 -0.05 -0.12 -0.01 -0.04 -0.13 0.01 -0.02 -0.02 -0.01 0.02 -0.00 0.00 0.26 0.16 0.00 -0.09 0.11 0.00 -0.18 0.10 0.01 -0.18 0.10 -0.00 -0.04 0.00 0.00 -0.01 -0.03 0.00 0.05 0.05 -0.00 0.05 0.03 -0.00 -0.04 -0.08 0.00 -0.14 0.13 0.01 -0.15 0.04 -0.01 -0.23 0.16 0.02 -0.24 0.16 -0.01 -0.15 0.04 0.01 0.28 0.40 0.00 0.47 0.01 0.00 -0.06 -0.11 -0.07 0.15 -0.01 -0.05 0.04 0.22 -0.07 -0.13 -0.19 -0.06 -0.04 -0.03 0.06 0.01 0.02 -0.22 -0.11 -0.03 -0.03 -0.05 -0.03 0.07 0.05 0.00 0.01 -0.05 0.02 0.01 -0.04 -0.03 0.01 -0.05 0.00 0.02 0.03 0.03 0.14 0.07 0.02 0.43 -0.12 0.01 -0.15 -0.07 -0.02 0.07 0.06 0.07 -0.05 0.15 -0.05 0.04 -0.06 0.00 0.05 -0.10 0.06 -0.06 -0.12 -0.19 0.35 -0.25 0.07 -0.39 0.17 0.12 0.13 0.10 -0.02 0.03 0.00 0.05 -0.04 -0.05 -0.10 -0.03 -0.05 -0.00 0.24 0.01 0.03 0.16 -0.09 0.02 -0.03 -0.04 -0.05 -0.21 -0.12 0.02 -0.04 0.19 -0.04 -0.04 -0.04 -0.01 0.06 -0.05 0.02 0.02 0.01 0.06 0.01 0.03 0.05 -0.17 -0.07 -0.00 -0.04 -0.04 -0.04 -0.24 -0.26 0.03 0.19 -0.25 0.03 -0.17 0.43 -0.14 -0.17 0.27 0.08 0.17 -0.09 -0.07 -0.20 -0.17 0.09 0.10 0.11 -0.00 -0.04 0.03 0.04 0.01 0.14 0.26 0.03 0.05 0.25 -0.06 0.04 -0.20 0.08 -0.04 -0.23 0.03 0.09 -0.16 -0.02 -0.13 0.06 -0.05 -0.21 0.11 0.01 -0.12 0.09 -0.02 -0.04 -0.18 0.02 0.04 -0.05 -0.00 -0.01 -0.18 0.01 0.00 -0.11 -0.02 0.06 0.12 -0.03 -0.25 0.11 -0.06 -0.22 0.08 0.04 -0.28 0.15 -0.01 -0.09 0.10 -0.07 -0.08 0.09 0.06 0.10 -0.06 -0.04 0.18 -0.22 -0.01 0.22 0.19 0.22 0.18 -0.02 -0.01 0.03 -0.07 0.04 0.12 0.13 0.00 -0.13 -0.09 -0.18 -0.05 -0.03 0.02 -0.12 0.07 0.04 -0.16 -0.14 0.09 0.09 -0.01 0.02 -0.04 0.02 0.02 -0.14 -0.11 -0.06 -0.10 0.04 0.07 -0.03 0.10 -0.08 0.03 0.09 -0.09 -0.03 0.05 0.16 -0.23 -0.12 0.12 0.05 0.23 -0.04 0.35 -0.19 0.05 0.06 -0.10 0.09 -0.17 0.21 -0.09 -0.13 -0.02 -0.06 -0.21 0.13 0.18 0.28 -0.15 -0.24 -0.04 -0.02 -0.00 -0.02 0.02 -0.01 -0.00 -0.03 -0.02 -0.04 0.01 -0.03 0.14 0.02 -0.01 0.01 -0.11 0.00 0.04 0.04 0.01 -0.03 0.03 0.01 -0.04 0.04 -0.00 0.05 -0.03 -0.02 -0.06 0.03 0.07 0.14 -0.01 -0.04 0.02 0.04 0.02 -0.10 0.03 0.05 -0.01 0.06 0.01 0.01 -0.03 -0.02 -0.08 0.08 0.03 -0.11 0.10 -0.01 -0.01 -0.03 0.00 -0.01 -0.31 -0.42 -0.16 -0.00 0.53 0.42 -0.14 -0.29 0.02 0.01 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.02 -0.00 0.01 -0.06 -0.01 -0.04 -0.00 0.04 -0.01 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.02 -0.02 0.00 -0.02 0.01 0.01 0.03 -0.02 -0.01 -0.06 -0.00 0.00 -0.01 -0.02 0.07 0.03 -0.01 -0.03 0.01 -0.02 -0.01 0.00 -0.00 0.01 0.02 -0.03 -0.01 0.04 -0.03 0.00 0.01 0.00 0.00 0.01 0.16 -0.59 0.10 -0.03 0.74 -0.15 0.06 0.13 0.04 0.01 -0.00 -0.04 0.04 0.02 -0.03 -0.01 -0.02 0.03 0.02 -0.01 -0.11 -0.03 0.01 0.01 0.02 0.01 0.09 0.07 0.00 0.04 -0.03 -0.01 0.03 -0.03 0.01 0.02 0.05 -0.01 0.01 -0.02 0.04 -0.11 -0.05 -0.02 -0.04 -0.05 -0.01 -0.07 0.01 0.02 0.13 0.05 0.01 0.09 -0.14 -0.04 -0.04 0.04 0.01 -0.06 0.05 -0.00 0.08 -0.15 0.02 0.03 0.22 0.05 0.19 -0.10 -0.05 0.71 -0.25 -0.42 0.07 -0.01 -0.00 0.04 0.01 0.04 -0.02 0.08 -0.05 -0.18 0.27 -0.00 0.01 0.18 0.01 0.17 -0.21 -0.01 -0.10 -0.09 0.00 0.03 -0.01 -0.00 0.03 -0.01 0.00 -0.08 0.18 0.00 -0.12 -0.04 0.01 0.02 -0.19 -0.01 -0.09 -0.12 -0.00 0.00 -0.06 -0.01 0.00 -0.13 -0.00 -0.07 0.17 0.06 0.17 -0.16 -0.06 0.17 -0.16 0.06 -0.07 0.17 -0.06 0.19 0.04 0.01 0.40 -0.38 -0.04 -0.03 0.01 0.27 -0.05 0.00 0.00 -0.05 -0.00 0.08 -0.03 0.05 0.01 0.08 -0.02 0.03 0.04 0.08 -0.04 0.00 0.03 -0.02 -0.12 -0.10 -0.01 -0.03 0.01 0.00 -0.01 0.00 -0.01 -0.04 0.02 0.04 0.09 -0.06 -0.14 0.04 0.04 0.07 0.08 -0.03 0.02 0.06 -0.05 -0.04 -0.08 -0.12 -0.02 -0.14 0.21 0.08 0.11 -0.13 -0.06 0.15 -0.16 0.03 -0.12 0.22 -0.05 -0.00 -0.01 -0.05 -0.03 0.06 0.01 0.65 -0.27 -0.38 -0.03 -0.00 0.00 0.13 0.00 0.13 -0.10 0.10 -0.20 0.02 -0.05 -0.03 0.04 0.07 0.04 -0.03 0.10 0.03 0.03 0.03 0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.03 -0.00 -0.15 0.15 0.02 0.08 -0.10 0.08 -0.04 -0.01 -0.12 -0.21 -0.04 0.03 0.03 0.01 0.05 -0.06 -0.03 -0.02 0.03 0.02 -0.05 0.05 -0.00 0.04 -0.07 0.02 -0.04 0.06 0.06 -0.08 0.14 0.01 0.21 -0.14 0.79 0.04 -0.01 0.00 0.05 -0.11 0.14 0.01 0.13 -0.05 -0.17 0.02 0.08 0.02 -0.07 -0.12 -0.03 0.03 -0.07 0.14 0.11 -0.00 0.02 -0.00 -0.01 0.02 0.00 0.01 0.02 -0.07 -0.01 -0.16 0.01 -0.31 0.03 0.01 0.35 -0.08 0.06 -0.05 0.01 -0.09 0.03 0.03 0.16 0.03 0.18 -0.25 -0.14 -0.14 0.20 0.12 -0.19 0.23 -0.09 0.19 -0.29 0.11 -0.04 -0.07 -0.19 -0.12 0.09 0.01 0.14 -0.16 0.18 0.02 -0.00 -0.01 0.00 -0.05 0.06 0.01 0.05 0.01 -0.08 0.02 -0.09 0.01 -0.04 -0.02 -0.01 0.00 0.07 0.04 0.04 -0.00 -0.05 0.09 -0.05 0.06 -0.08 -0.05 0.01 -0.04 0.41 -0.06 0.02 -0.18 0.01 0.01 -0.34 -0.04 0.03 0.22 0.05 -0.03 -0.01 -0.01 0.06 -0.31 0.02 -0.24 0.02 -0.32 0.27 -0.08 0.21 -0.10 -0.19 0.12 0.06 0.13 -0.01 -0.05 0.25 -0.06 0.04 -0.04 0.11 -0.08 -0.05 0.02 -0.00 -0.00 -0.08 0.02 0.06 -0.07 0.03 0.08 -0.10 0.05 0.11 0.03 -0.07 0.14 -0.01 0.02 0.03 0.01 0.00 -0.04 0.01 -0.05 0.03 -0.03 0.06 0.03 0.00 -0.06 -0.25 -0.06 0.03 0.03 0.03 0.02 -0.20 -0.07 0.04 0.10 0.34 -0.12 -0.24 -0.08 0.04 0.20 0.13 0.10 -0.27 0.18 0.00 0.31 -0.16 0.26 -0.12 0.14 -0.17 0.17 -0.02 -0.09 0.02 -0.12 0.09 0.04 0.23 -0.09 -0.19 -0.01 0.00 0.00 -0.00 0.01 -0.02 0.01 -0.01 0.01 0.01 -0.01 -0.02 0.00 0.04 -0.01 0.01 -0.01 -0.00 -0.05 0.00 0.00 -0.01 -0.03 -0.02 -0.01 -0.04 0.02 -0.03 0.01 0.02 0.01 -0.02 0.01 0.00 -0.00 0.02 0.02 -0.02 -0.02 -0.01 0.02 0.02 -0.10 0.02 -0.02 0.23 0.03 -0.46 0.12 0.15 0.41 0.15 0.14 -0.43 0.23 0.05 0.47 0.01 0.01 -0.00 0.03 -0.02 -0.00 -0.03 0.02 -0.02 0.01 -0.00 0.00 -0.06 0.05 0.02 -0.07 -0.00 0.05 -0.05 0.04 -0.19 0.01 -0.05 -0.15 -0.01 0.02 -0.03 0.02 -0.01 0.01 0.02 0.03 0.02 -0.03 -0.00 -0.01 0.02 -0.04 0.22 -0.02 0.01 0.35 0.01 0.00 0.21 -0.05 0.03 -0.21 0.24 -0.09 -0.20 -0.01 0.00 -0.39 0.06 -0.30 0.14 -0.25 0.14 -0.13 0.18 -0.12 -0.09 -0.10 0.28 0.04 -0.02 -0.05 -0.04 -0.08 0.06 -0.01 0.14 -0.04 -0.05 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.17 -0.13 0.13 -0.10 0.13 -0.13 -0.11 0.00 -0.00 0.01 -0.00 0.00 0.04 0.00 0.00 0.03 -0.00 0.00 -0.02 0.03 -0.01 -0.02 0.01 -0.01 0.60 -0.20 0.42 -0.15 0.15 0.00 0.03 -0.15 0.00 0.03 0.19 -0.41 -0.17 -0.00 -0.00 -0.01 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.03 0.05 -0.04 0.03 0.01 0.06 -0.06 -0.12 -0.00 0.03 0.13 0.00 0.03 -0.01 -0.00 -0.11 0.21 0.01 0.09 -0.06 -0.17 0.10 -0.07 0.16 -0.14 -0.01 0.00 -0.05 -0.10 0.01 0.04 0.02 0.00 0.06 -0.05 -0.00 0.07 0.01 -0.01 -0.24 0.27 0.01 0.07 -0.35 0.04 -0.12 -0.05 -0.39 -0.11 -0.06 0.39 0.07 -0.35 -0.05 0.02 -0.03 -0.00 0.02 -0.00 0.00 -0.05 0.07 -0.16 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 0.00 0.00 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.21 -0.00 0.10 -0.03 0.00 -0.10 -0.04 -0.00 0.00 -0.16 -0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.47 0.16 -0.42 0.01 -0.26 0.22 -0.16 0.26 -0.21 -0.17 -0.16 0.42 0.02 -0.00 0.00 -0.02 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.10 0.11 -0.08 -0.02 -0.09 0.12 0.09 0.00 -0.10 -0.18 -0.00 0.07 -0.10 -0.00 -0.19 0.13 0.01 0.01 -0.07 -0.18 0.01 -0.08 0.18 0.03 0.04 -0.01 0.11 0.24 0.01 0.03 0.00 -0.00 -0.03 0.20 0.00 -0.05 -0.01 -0.06 -0.15 0.11 -0.00 -0.07 0.15 -0.18 0.19 -0.20 -0.17 0.20 -0.22 0.16 -0.07 0.16 0.19 0.05 -0.38 -0.02 -0.13 0.03 0.01 0.11 -0.15 0.23 -0.02 0.00 0.00 -0.03 0.07 -0.09 0.05 0.01 0.03 -0.07 0.30 0.00 -0.07 -0.22 -0.00 0.04 0.15 0.00 -0.04 0.02 -0.00 -0.01 -0.01 -0.05 -0.01 -0.01 0.05 0.04 -0.02 0.00 0.01 -0.18 -0.01 0.09 0.02 -0.00 0.12 -0.19 -0.00 -0.04 -0.03 0.09 -0.10 0.04 0.01 -0.02 0.05 -0.07 0.05 -0.06 -0.07 0.05 -0.06 0.06 -0.01 0.04 0.08 -0.01 -0.40 -0.02 -0.48 0.51 0.03 0.01 0.04 -0.01 0.02 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.00 0.08 0.02 -0.00 -0.04 0.05 0.00 -0.01 0.05 0.00 0.01 -0.07 -0.09 0.02 -0.07 0.09 0.10 -0.02 -0.00 -0.03 -0.02 -0.00 -0.00 -0.03 -0.00 -0.11 -0.05 0.00 -0.00 -0.00 0.01 0.10 0.01 -0.00 -0.32 0.49 0.14 -0.11 0.20 0.18 -0.12 0.21 -0.18 -0.32 0.49 -0.11 -0.04 0.16 0.01 0.00 0.02 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.11 -0.01 0.00 0.06 -0.05 -0.00 -0.00 -0.02 -0.00 0.07 -0.04 0.04 0.07 -0.05 -0.04 -0.09 0.03 0.00 0.01 0.00 0.00 0.01 0.03 0.00 0.14 0.06 -0.00 0.01 -0.00 -0.01 -0.04 0.00 -0.01 -0.12 0.10 0.29 -0.30 0.38 0.28 -0.32 0.41 -0.27 -0.14 0.12 -0.29 0.05 -0.22 -0.01 -0.03 -0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.09 0.09 0.00 0.07 -0.07 -0.00 -0.14 -0.03 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.04 -0.01 0.00 0.04 0.05 -0.04 -0.00 0.03 0.01 0.00 -0.03 -0.02 0.00 0.21 0.06 -0.00 0.00 -0.00 -0.01 -0.14 0.05 0.01 -0.03 0.03 -0.02 -0.04 0.04 -0.03 -0.01 -0.00 0.05 -0.01 0.00 0.04 -0.08 0.66 0.03 0.47 -0.44 -0.03 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 0.01 -0.00 -0.00 0.00 0.00 0.05 0.07 -0.07 -0.06 -0.07 0.07 -0.06 -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 0.01 -0.00 0.06 -0.23 0.27 0.25 -0.32 0.40 0.21 0.32 -0.40 0.17 0.22 -0.27 0.22 0.00 -0.02 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.02 -0.03 0.02 0.01 0.02 -0.07 -0.08 0.00 -0.05 -0.02 0.00 0.03 -0.03 -0.00 0.11 0.09 -0.00 -0.05 -0.01 -0.01 -0.05 -0.02 0.01 -0.02 0.07 0.00 -0.05 -0.05 -0.01 -0.01 0.02 0.00 0.11 0.07 0.00 0.03 -0.04 0.01 0.65 -0.12 0.01 -0.10 0.26 -0.09 0.28 -0.26 -0.00 0.28 -0.25 -0.02 -0.12 0.28 0.09 0.02 -0.12 -0.01 -0.00 -0.02 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 -0.07 0.02 0.03 0.01 -0.01 -0.03 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 -0.01 0.75 0.19 -0.28 -0.10 -0.20 0.22 0.06 0.19 -0.21 0.04 -0.19 0.28 -0.09 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.10 0.08 -0.18 0.06 0.03 0.07 0.04 -0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.03 -0.00 -0.04 -0.03 -0.00 0.01 0.01 -0.00 0.01 0.00 0.00 0.01 0.02 0.00 0.02 0.03 -0.03 -0.02 0.01 0.00 -0.06 0.11 0.01 0.01 -0.20 0.11 -0.12 0.01 0.01 0.02 -0.05 0.02 -0.05 0.05 -0.02 -0.06 0.06 -0.01 0.03 -0.06 -0.00 0.00 0.01 0.00 0.05 -0.07 -0.01 0.41 -0.29 0.75 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 -0.10 -0.08 -0.00 0.10 0.08 -0.00 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 -0.01 0.00 -0.26 0.13 -0.05 -0.44 -0.04 0.17 0.46 0.05 -0.18 0.45 -0.15 0.07 -0.43 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.02 -0.00 -0.00 -0.02 0.01 0.00 -0.03 0.19 0.00 0.01 -0.09 0.15 0.00 -0.08 -0.16 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.48 0.40 0.01 -0.06 0.03 0.22 0.28 -0.28 0.20 0.27 -0.27 -0.22 -0.06 0.04 -0.22 -0.01 0.07 0.00 0.02 -0.02 -0.00 0.02 -0.01 0.03 0.00 0.00 -0.00 0.02 0.00 0.01 -0.01 -0.02 -0.02 -0.27 -0.12 0.00 0.27 -0.12 -0.01 0.04 0.09 0.00 -0.09 0.01 0.00 0.03 -0.00 0.03 0.03 -0.00 -0.03 -0.01 0.30 0.00 0.33 -0.07 0.01 -0.25 -0.20 -0.00 -0.04 0.12 0.00 -0.03 0.03 0.00 -0.04 -0.01 0.00 0.07 -0.15 0.07 -0.04 0.07 0.07 -0.04 0.08 -0.07 0.06 -0.15 -0.08 -0.00 -0.29 -0.02 -0.39 0.37 0.02 -0.03 0.04 -0.10 -0.00 0.00 0.00 -0.04 -0.08 -0.01 0.02 -0.02 0.04 -0.06 0.01 0.00 0.02 0.02 0.00 -0.00 0.03 0.00 0.02 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.09 -0.08 -0.00 0.07 0.09 0.00 0.02 -0.03 -0.00 0.03 -0.12 -0.00 -0.01 0.18 -0.09 0.32 -0.09 -0.01 -0.01 -0.00 0.03 0.03 -0.00 0.03 0.03 -0.00 -0.04 -0.01 -0.00 -0.03 -0.01 0.04 0.00 -0.05 0.06 0.00 0.37 -0.36 0.71 0.00 -0.00 -0.00 0.01 0.02 0.00 -0.01 0.00 -0.01 0.07 0.04 -0.00 0.06 -0.09 -0.00 -0.06 0.00 0.00 -0.13 0.07 0.00 0.03 0.00 0.03 0.03 0.00 -0.03 -0.14 0.02 0.00 -0.00 -0.01 0.00 0.11 0.00 -0.00 -0.07 0.01 0.00 -0.00 -0.04 0.03 0.74 -0.29 -0.02 0.06 -0.18 0.12 0.03 0.07 0.14 0.03 0.07 -0.14 0.05 -0.18 -0.13 -0.04 0.27 0.01 0.07 -0.08 -0.01 -0.09 0.08 -0.16 -0.00 -0.01 -0.00 -0.02 -0.07 0.01 0.05 -0.00 0.07 0.08 -0.11 -0.00 -0.07 -0.09 -0.00 -0.05 0.04 0.00 -0.20 -0.03 0.00 0.03 0.00 0.05 0.03 0.00 -0.05 0.27 0.32 0.00 -0.31 -0.20 -0.00 0.13 -0.09 -0.01 0.04 0.09 0.00 0.00 0.23 -0.14 -0.08 -0.09 -0.00 0.12 -0.11 -0.03 -0.11 0.05 -0.04 -0.10 0.05 0.04 0.13 -0.11 0.03 -0.03 0.24 0.01 -0.05 0.04 0.00 0.23 -0.23 0.46 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 -0.02 -0.06 -0.05 0.00 -0.07 0.10 0.00 0.02 0.06 0.00 -0.15 0.03 -0.01 -0.00 0.03 -0.02 0.02 0.01 -0.05 0.20 -0.07 -0.00 -0.04 0.20 -0.00 -0.03 -0.14 -0.00 0.13 -0.09 -0.00 0.02 -0.10 0.04 0.33 -0.18 0.00 -0.04 -0.42 0.35 0.31 0.03 0.36 -0.14 0.02 0.12 0.11 0.00 0.10 0.01 -0.01 -0.00 -0.17 0.19 0.01 -0.06 0.06 -0.11 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 0.02 -0.02 -0.00 -0.00 -0.01 -0.00 0.04 -0.01 -0.01 -0.02 0.01 -0.06 0.01 -0.02 -0.05 -0.05 0.02 0.00 0.01 -0.05 0.00 0.01 0.03 0.00 -0.03 0.02 0.00 -0.00 0.03 -0.01 -0.08 0.05 0.02 -0.12 -0.27 0.31 0.32 -0.00 0.33 -0.35 -0.03 0.40 0.11 0.36 0.39 -0.00 0.00 0.00 0.04 -0.05 -0.00 0.02 -0.02 0.03 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 0.01 -0.00 0.05 0.00 0.04 0.01 -0.00 0.04 -0.06 -0.00 -0.09 0.02 0.00 -0.01 0.02 -0.03 -0.01 0.02 0.03 0.13 -0.08 -0.00 -0.01 -0.11 0.00 -0.17 0.20 0.01 -0.03 0.01 0.00 -0.01 0.06 -0.02 0.20 -0.12 -0.01 -0.05 -0.27 0.23 0.22 0.03 0.24 0.21 0.03 -0.24 -0.05 -0.26 -0.24 0.01 -0.45 -0.01 0.29 -0.23 -0.01 0.03 -0.03 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.00 -0.02 -0.00 0.00 -0.01 0.02 0.00 0.09 -0.05 -0.00 -0.04 0.04 -0.10 -0.03 0.04 0.10 -0.05 0.04 0.00 -0.02 -0.00 -0.00 0.05 -0.08 -0.00 0.00 0.03 0.00 0.00 0.00 -0.00 -0.23 0.08 0.00 -0.15 -0.28 0.31 0.35 0.01 0.32 0.34 0.02 -0.33 -0.16 -0.27 -0.31 0.00 0.17 0.00 -0.12 0.09 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.02 -0.33 -0.12 0.00 -0.30 0.06 0.01 -0.06 -0.07 -0.00 -0.03 -0.02 0.00 -0.01 0.02 -0.01 -0.01 0.02 0.01 0.23 0.06 -0.00 0.40 -0.09 0.00 0.43 0.21 -0.00 -0.23 -0.03 0.00 -0.01 0.00 0.04 -0.01 -0.04 0.00 0.01 -0.11 0.05 0.07 0.00 0.05 0.06 0.01 -0.06 0.00 -0.11 -0.06 -0.02 0.29 0.01 0.24 -0.27 -0.01 0.00 0.02 -0.04 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.01 0.02 0.11 0.00 -0.08 0.14 0.00 0.04 -0.04 -0.00 -0.03 0.04 0.00 0.00 -0.00 0.02 0.00 -0.00 -0.02 0.04 -0.26 -0.01 0.08 -0.23 0.00 -0.03 -0.17 -0.00 -0.04 0.28 0.01 -0.02 0.06 -0.03 0.23 -0.08 -0.00 0.02 0.03 -0.03 -0.05 -0.00 -0.04 -0.05 -0.00 0.04 0.03 0.03 0.04 0.09 0.47 0.01 -0.54 0.35 0.01 0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.03 -0.03 -0.00 0.06 -0.14 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.04 0.00 -0.02 0.03 -0.00 -0.06 0.14 0.01 0.01 -0.07 -0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.13 0.71 0.01 -0.58 0.30 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.05 -0.31 -0.14 -0.33 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.06 -0.02 -0.01 -0.01 0.00 0.02 0.02 0.00 0.49 0.26 0.49 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.20 -0.18 0.38 -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 0.01 -0.04 0.02 -0.01 -0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.47 0.17 0.26 -0.26 -0.34 0.21 0.24 0.30 0.19 -0.42 -0.16 0.24 -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 0.02 -0.04 -0.02 0.02 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 -0.02 -0.05 -0.00 0.41 0.15 0.23 -0.24 -0.32 0.20 -0.28 -0.34 -0.22 0.45 0.18 -0.26 -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 -0.03 -0.08 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.38 0.91 0.01 -0.04 -0.02 -0.02 -0.06 -0.07 0.05 -0.06 -0.07 -0.05 -0.04 -0.02 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 0.00 0.00 0.00 -0.06 -0.04 0.00 0.06 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 0.37 0.13 0.21 0.29 0.38 -0.24 -0.30 -0.38 -0.25 -0.37 -0.14 0.22 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.06 -0.04 0.00 -0.06 -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 0.06 0.14 0.00 0.39 0.14 0.22 0.28 0.37 -0.24 0.28 0.36 0.24 0.38 0.14 -0.23 -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 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 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 0.67 -0.05 -0.00 -0.42 -0.61 -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 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.74 -0.06 -0.00 0.37 0.55 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.06 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -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 0.42 0.90 0.12 17 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 34.96885 15.99491 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 213.03050 2108.10844 3709.20062 5473.18738 0.99991 -0.01318 -0.00212 0.01318 0.9999 -0.00433 0.00217 0.0043 0.99999 asymmetric 1 0.04109 0.02335 0.01583 0.85610 0.48656 0.32974 419116.0 41.96 68.06 109.47 155.62 176.94 259.15 288.58 366.26 383.35 448.24 519.57 539.15 542.15 593.89 759.29 769.68 842.60 858.17 934.46 969.18 1008.65 1039.36 1139.22 1159.87 1179.19 1187.97 1270.25 1312.73 1341.33 1464.95 1507.57 1532.53 1564.57 1566.64 1595.82 1620.11 1691.23 1731.62 1753.18 1842.63 1904.68 1928.05 2041.15 2098.22 2098.38 2128.01 2159.90 2262.39 2281.31 2367.94 2608.82 4494.32 4497.72 4577.23 4618.62 4638.99 5195.94 5383.85 5395.42 0.159633 0.172175 0.173119 0.118999 -1084.628853 -1084.616311 -1084.615367 -1084.669487 108.041 46.291 113.906 0.000 0.000 0.000 0.889 2.981 41.972 0.889 2.981 32.126 106.264 40.330 39.807 1 0.593 1.984 5.886 2 0.595 1.979 4.927 3 0.599 1.965 3.989 4 0.606 1.943 3.302 5 0.610 1.930 3.053 6 0.629 1.867 2.327 7 0.638 1.839 2.128 8 0.665 1.755 1.699 9 0.672 1.735 1.619 10 0.700 1.652 1.354 11 0.735 1.552 1.117 12 0.746 1.524 1.060 13 0.747 1.520 1.052 14 0.777 1.442 0.917 15 0.883 1.189 0.592 16 0.890 1.173 0.576 17 0.943 1.062 0.475 18 0.954 1.039 0.456 0.183817e-54 -54.735614 -126.033410 0.490161e+19 18.690339 43.036096 0.642269e-69 -69.192283 -159.321120 1 0.709968e+01 0.851239 1.960049 2 0.437096e+01 0.640577 1.474983 3 0.270841e+01 0.432714 0.996361 4 0.189427e+01 0.277442 0.638834 5 0.166059e+01 0.220262 0.507171 6 0.111505e+01 0.047293 0.108897 7 0.993897e+00 -0.002659 -0.006122 8 0.765018e+00 -0.116328 -0.267856 9 0.726640e+00 -0.138681 -0.319324 10 0.606418e+00 -0.217228 -0.500186 11 0.507182e+00 -0.294836 -0.678886 12 0.484274e+00 -0.314909 -0.725105 13 0.480889e+00 -0.317956 -0.732120 14 0.427724e+00 -0.368836 -0.849276 15 0.303688e+00 -0.517572 -1.191753 16 0.297578e+00 -0.526400 -1.212080 17 0.258729e+00 -0.587154 -1.351973 18 0.251256e+00 -0.599883 -1.381282 0.171266e+05 4.233670 9.748386 1 0.761726e+01 0.881799 2.030417 2 0.489946e+01 0.690149 1.589126 3 0.325418e+01 0.512441 1.179939 4 0.245915e+01 0.390785 0.899815 5 0.223423e+01 0.349128 0.803896 6 0.172202e+01 0.236038 0.543497 7 0.161258e+01 0.207521 0.477834 8 0.141392e+01 0.150425 0.346367 9 0.138205e+01 0.140523 0.323565 10 0.128597e+01 0.109230 0.251510 11 0.121220e+01 0.083575 0.192439 12 0.119608e+01 0.077759 0.179046 13 0.119372e+01 0.076904 0.177078 14 0.115799e+01 0.063704 0.146684 15 0.108500e+01 0.035430 0.081581 16 0.108185e+01 0.034168 0.078675 17 0.106298e+01 0.026523 0.061072 18 0.105958e+01 0.025134 0.057873 0.100000e+01 0.000000 0.000000 0.122213e+09 8.087117 18.621274 0.234181e+07 6.369552 14.666436 NF1 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3853 -2.0807 -1.1260 2.3970 -84.3856 -73.6280 -91.9241 -4.3797 -4.0763 -3.6416 -1.0730 9.6845 -8.6115 -4.3797 -4.0763 -3.6416 -6.2727 3.4331 -0.9804 35.5317 -19.3270 -8.3762 0.1344 2.8645 -14.7236 -10.6528 -2480.7812 -1000.2569 -225.4411 6.7177 -15.5011 -12.4192 -51.8287 -1.4830 -5.2693 -658.9030 -480.5133 -289.9741 -23.4579 -33.1594 -5.4608 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1084.7884855 3.775E-9 2.312E-5 0.1596329 0.1721748 -1084.6163107 -1084.6153665 -1084.6694867 -0.6150625,7.0979336,-6.4828711,3.4379202,-3.0259471,2.5463443 C01 [X(C8H8Cl1N3O2)] 0.1286714 -0.8146927 0.457246 -0.8207787 -0.0231542 0.0285515 0.0157069 -0.0504213 -0.0188687 0.0431101 -0.0078207 -0.0271528 -0.3927144 -0.0988057 -0.1566435 -0.1629145 -0.9332232 -0.5079626 -0.1615013 -0.4479248 -0.7943692 -0.6342102 0.1948369 -0.3965551 0.266821 -0.8221531 0.1746534 -0.3152326 -0.0002477 -0.7913358 -1.3279229 -0.1210148 0.0261845 0.5199457 -0.6442105 0.0302687 0.0229717 -0.0195072 -0.2088877 -1.1045544 -0.4876255 0.0421881 -0.1525512 -0.7302418 0.0221478 0.025735 0.0217656 -0.2823331 -0.5036197 -0.5510837 0.0293798 -0.5695727 -1.312207 0.0502437 0.0401483 0.0719752 -0.561469 -0.6963968 -0.2211505 0.0230511 -0.510899 -0.0858324 0.0178595 0.031842 0.0136032 0.0786481 0.145109 -0.0168934 -0.0051934 0.2321991 0.0786872 -0.0863318 -0.2688129 -0.1505721 -0.0412082 0.1529309 -0.0137318 0.0007849 0.2533136 0.0964145 0.0633647 0.2452717 0.1396843 -0.0667109 1.7148841 0.301768 -0.0463065 -0.2755218 0.5606803 -0.0152775 -0.0297341 -0.0196806 0.1396297 0.6859971 0.2952955 -0.0525132 0.1445488 0.4163838 -0.0452482 -0.0274289 -0.004603 0.0748497 0.642807 0.5594655 -0.0345894 0.6711139 1.7503452 -0.0841079 -0.0369401 -0.0916177 0.2545721 0.8659753 0.1559418 -0.047539 -0.3880796 -0.8112774 0.0479597 -0.0367479 0.0368024 -0.0422792 0.7528284 -0.2174446 0.6445156 -0.1464994 1.5830669 0.3009751 0.5343656 0.381951 1.2599265 -0.0302926 -0.0076208 0.0020597 0.0204141 -0.0580107 0.0049105 0.0013272 0.00585 0.0857919 -0.1009881 0.0185475 -0.0933367 -0.0124923 0.0509903 0.017308 -0.074299 -0.0122699 0.0055456 0.0489849 0.0634364 0.0259172 0.0163857 0.0220879 -0.059636 -0.0033527 -0.0360022 0.011179 0.0441104 0.0648576 -0.0333431 0.0199684 0.0265934 0.059097 -0.0003569 0.0339769 0.0031096 -0.0944382 0.0256608 0.0952113 -0.0081132 0.0503176 -0.0189396 0.0788895 0.0082791 -0.0000279 0.2352015 0.059331 -0.0043885 0.0380157 0.2098988 0.0058226 -0.0082254 -0.0048936 0.3049835 0.1469397 -0.0181292 0.0044317 -0.0026194 0.2827178 -0.0000141 0.00138 -0.0061856 0.3127725 0.2701479 0.0375131 -0.0518669 0.0308304 0.3193937 0.0417756 -0.0624092 0.0874376 0.2847657 179.37033|9.3612347|145.5642384|1.9042009|-1.3476595|89.7744672 -0.000000789 0.000001871 0.000006706 -0.000022911 -0.000005902 -0.000001043 -0.000040285 -0.000008566 -0.000018003 -0.000007911 0.000031889 0.000020228 0.000012032 0.000001104 -0.000001891 -0.000010769 -0.000028969 0.000104693 0.000017070 -0.000006727 0.000002116 -0.000015318 0.000000996 -0.000023013 -0.000011520 0.000005775 0.000020378 0.000013777 -0.000022300 -0.000015342 -0.000004495 0.000025650 0.000005551 -0.000025815 0.000048994 -0.000026751 0.000017668 -0.000031444 -0.000020200 0.000080875 -0.000022251 0.000018357 -0.000013749 -0.000004591 -0.000000325 0.000000453 0.000000781 -0.000000837 0.000003850 -0.000001327 0.000004984 0.000003236 -0.000001977 -0.000005863 -0.000001666 -0.000000677 0.000000106 -0.000000592 0.000006259 -0.000040134 0.000002974 0.000007617 -0.000029147 0.000003884 0.000003797 -0.000000569 205.5574999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;4;5;6;2;3;15;16;17;18;19;20;21;22/rA:22nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.8872,-.4492,.0639;-.5065,2.8374,.8266;-1.7244,2.3591,-1.0078;.9839,.5967,-.0498;.8805,-1.7779,.0306;-1.112,-2.921,.125;3.022,-.7012,-.048;3.8459,.373,.6466;3.8195,.3189,-.8469;1.5451,-.6194,-.023;-.3515,.6433,-.0398;-.4579,-1.7385,.055;-1.1366,-.4961,.0111;-.9549,2.0228,-.1463;3.3989,-1.715,-.0187;4.737,.0437,1.1675;3.2879,1.1673,1.1264;3.2447,1.0777,-1.363;4.6917,-.0483,-1.3743;-2.1158,-2.9704,.1286;-.5649,-3.7656,.1388;-.8978,3.7117,.6751; Gaussian 16 5-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(C8H8ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.5574999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;4;5;6;2;3;15;16;17;18;19;20;21;22/rA:22nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.8872,-.4492,.0639;-.5065,2.8374,.8266;-1.7244,2.3591,-1.0078;.9839,.5967,-.0498;.8805,-1.7779,.0306;-1.112,-2.921,.125;3.022,-.7012,-.048;3.8459,.373,.6466;3.8195,.3189,-.8469;1.5451,-.6194,-.023;-.3515,.6433,-.0398;-.4579,-1.7385,.055;-1.1366,-.4961,.0111;-.9549,2.0228,-.1463;3.3989,-1.715,-.0187;4.737,.0437,1.1675;3.2879,1.1673,1.1264;3.2447,1.0777,-1.363;4.6917,-.0483,-1.3743;-2.1158,-2.9704,.1286;-.5649,-3.7656,.1388;-.8978,3.7117,.6751; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/am #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction aminocyclopyrachlor CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 364 A 364 585 378 55 55 978.8297211904 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0193318223 0.000000 4.129264 0.000000 3.222867 2.253210 0.000000 4.011448 2.830257 3.370249 0.000000 3.995251 4.884519 4.997817 2.378151 0.000000 3.043852 5.832547 5.434849 4.098455 2.299080 0.000000 5.915573 5.073126 5.728380 2.416230 2.398201 4.695468 0.000000 6.808091 5.004966 6.140881 2.954060 3.714759 5.975247 1.521565 0.000000 6.811647 5.278020 5.909533 2.958552 3.715367 5.980051 1.521455 1.494777 0.000000 4.436388 4.108558 4.531068 1.339555 1.336679 3.518477 1.479348 2.593639 2.594599 0.000000 2.762984 2.364009 2.401176 1.336214 2.717564 3.648330 3.631526 4.261757 4.260693 2.278545 0.000000 2.750241 4.640742 4.418533 2.746357 1.339195 1.353219 3.632630 4.830218 4.831347 2.295735 2.386081 0.000000 1.752017 3.489195 3.088030 2.386260 2.389964 2.427690 4.164023 5.097510 5.095380 2.684725 1.384699 1.416320 0.000000 3.144626 1.345740 1.203106 2.408735 4.224366 4.953770 4.821312 5.137946 5.117473 3.639536 1.509420 3.799316 2.530394 0.000000 6.412785 6.057357 6.620024 3.343229 2.519646 4.671527 1.082066 2.236587 2.236000 2.153381 4.430320 3.857547 4.696499 5.739608 0.000000 7.719401 5.951116 7.200202 3.984192 4.414017 6.639851 2.230167 1.083399 2.230595 3.470640 5.264032 5.603650 6.010645 6.167710 2.508175 0.000000 6.470950 4.156530 5.576585 2.649088 3.958593 6.089030 2.222846 1.082841 2.212774 2.747839 3.857406 4.860270 4.856621 4.511401 3.103467 1.834155 0.000000 6.478172 4.686388 5.143901 2.658368 3.960478 6.097867 2.223308 2.212885 1.082805 2.750283 3.856392 4.863138 4.853897 4.473236 3.103230 3.114442 2.491416 0.000000 7.724529 6.339755 6.862657 3.989742 4.414762 6.647031 2.230078 2.230907 1.083397 3.471764 5.262404 5.605138 6.007385 6.138512 2.507354 2.543857 3.114779 1.833537 0.000000 2.637378 6.066954 5.463319 4.729052 3.226416 1.005052 5.619400 6.854858 6.855571 4.353474 4.024984 2.066850 2.663597 5.133771 5.657719 7.558164 6.878692 6.880878 7.559072 0.000000 4.049308 6.638984 6.338012 4.632882 2.460085 1.006343 4.721399 6.069708 6.072710 3.791723 4.417711 2.031668 3.321502 5.808519 4.465603 6.609074 6.336642 6.342365 6.613612 1.742882 0.000000 4.652304 0.969731 2.311912 3.710731 5.806301 6.658937 5.946467 5.800917 6.006641 5.021253 3.197522 5.502931 4.266566 1.878870 6.956439 6.741481 4.919092 5.315222 7.041277 6.814153 7.503862 0.000000 C8H8ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.5574999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;4;5;6;2;3;15;16;17;18;19;20;21;22/rA:22nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:2.9644,-.5514,-.0619;.6824,2.7893,-.8887;1.8823,2.3083,.9568;-.8746,.6091,.0237;-.8407,-1.7685,-.0141;1.1177,-2.971,-.0833;-2.9498,-.6284,.04;-3.7406,.4568,-.6757;-3.7186,.4286,.8187;-1.4711,-.5903,.0172;.4616,.6165,.0161;.4984,-1.7687,-.036;1.2131,-.5462,-.0126;1.1049,1.9794,.0995;-3.3562,-1.6312,.0279;-4.64,.1445,-1.1927;-3.1587,1.2257,-1.1681;-3.1228,1.1793,1.3226;-4.6023,.0965,1.3504;2.1197,-3.0497,-.0836;.5462,-3.7993,-.0835;1.0989,3.6543,-.7519; 0.8560951 0.4865580 0.3297423 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 364 RedAO= T EigKep= 1.03D-06 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 378 378 378 378 378 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1084.78848554078 -1084.78848554077 0.000000000008 -1084.78848554 2 1.081275335055e+03 -4.509891958378e+03 1.365017748415e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324327899 LenY= 11324184574 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT112.700S Mon Sep 5 11:51:40 2022 -101.57520 -19.18846 -19.13453 -14.35667 -14.32495 -14.32249 -10.32762 -10.28669 -10.26066 -10.25521 -10.25440 -10.18913 -10.17967 -10.17928 -9.48956 -7.25431 -7.24425 -7.24404 -1.13221 -1.04404 -1.01879 -0.96045 -0.90330 -0.88085 -0.86789 -0.78500 -0.71745 -0.68604 -0.64427 -0.60694 -0.60421 -0.58609 -0.55512 -0.52367 -0.50495 -0.50248 -0.49081 -0.47765 -0.46977 -0.46614 -0.45409 -0.41974 -0.39050 -0.38846 -0.37340 -0.36884 -0.35424 -0.34008 -0.33299 -0.32346 -0.31065 -0.30517 -0.28407 -0.26774 -0.24864 -0.06580 -0.03358 -0.01085 -0.00404 0.00064 0.00406 0.01333 0.02632 0.02986 0.03359 0.04053 0.05409 0.06013 0.06568 0.06979 0.07663 0.08157 0.08344 0.09252 0.09998 0.10217 0.10469 0.10631 0.10902 0.12276 0.12522 0.12904 0.13551 0.14280 0.14874 0.15288 0.15953 0.16131 0.16557 0.17809 0.18333 0.18436 0.18576 0.18730 0.19250 0.19754 0.20371 0.20916 0.21250 0.21927 0.22512 0.22937 0.23576 0.23757 0.24030 0.24311 0.25067 0.25215 0.25412 0.25869 0.27366 0.28136 0.28416 0.28844 0.28965 0.29909 0.30313 0.30613 0.31135 0.31361 0.32007 0.32472 0.32674 0.32993 0.33657 0.34603 0.35000 0.35837 0.36276 0.37174 0.38260 0.38738 0.40308 0.42144 0.42867 0.44190 0.45569 0.46717 0.48125 0.48476 0.49339 0.49884 0.52955 0.53574 0.53967 0.54426 0.57264 0.57584 0.58449 0.59462 0.60055 0.60905 0.62873 0.63868 0.63984 0.65193 0.66373 0.67560 0.67841 0.68835 0.69634 0.69881 0.71821 0.72717 0.73200 0.74503 0.75313 0.77217 0.78867 0.79296 0.81991 0.82571 0.82793 0.83770 0.85973 0.86775 0.87675 0.87888 0.89561 0.89835 0.90525 0.93314 0.93759 0.95663 0.96242 0.96573 0.97483 0.98363 0.99957 1.02291 1.03691 1.06327 1.06910 1.09138 1.12185 1.13833 1.14464 1.16159 1.17259 1.18519 1.18701 1.19510 1.19970 1.22828 1.23460 1.24443 1.27401 1.30166 1.33176 1.34694 1.35713 1.36428 1.37044 1.39062 1.41694 1.43355 1.44959 1.47043 1.48064 1.50719 1.53401 1.53642 1.54759 1.56565 1.57898 1.58767 1.61083 1.61561 1.63153 1.65119 1.65362 1.67467 1.70180 1.70673 1.73330 1.75296 1.77666 1.78675 1.79668 1.80009 1.81163 1.82270 1.83917 1.85576 1.87664 1.91275 1.92024 1.94095 1.97466 1.98056 2.00453 2.03590 2.04312 2.05729 2.11331 2.12864 2.15795 2.17477 2.19326 2.21212 2.22242 2.23027 2.24124 2.26667 2.28740 2.31177 2.35321 2.36164 2.41527 2.43485 2.43856 2.45562 2.50555 2.51839 2.54351 2.55570 2.57363 2.58964 2.60270 2.61444 2.61780 2.67092 2.67895 2.70072 2.70840 2.74297 2.77236 2.77963 2.78406 2.79930 2.83490 2.85132 2.86235 2.88820 2.89230 2.91564 2.92494 2.93502 2.95131 2.97341 2.98117 3.00023 3.04090 3.05259 3.07672 3.10649 3.15726 3.17251 3.20734 3.26800 3.28901 3.31189 3.36327 3.40700 3.42646 3.46674 3.52698 3.57165 3.59042 3.62579 3.67602 3.69683 3.73936 3.80706 3.84861 3.86515 3.94582 3.97178 4.00611 4.04892 4.06245 4.17756 4.37609 4.38430 4.49229 4.55182 4.75880 4.85948 4.98245 5.05193 5.09636 5.14858 5.33831 5.39762 5.58161 5.83231 9.78941 23.63246 23.79768 23.85846 23.89661 23.90933 23.91231 24.01976 24.05648 25.82865 26.17436 26.69492 35.58799 35.67384 35.73591 49.85203 49.98846 215.78652 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O N N N C C C C C C C C H H H H H H H H 0.465371 -0.145527 -0.238847 0.072322 -0.104800 -0.410738 -0.382028 -0.332076 -0.317988 0.022126 -0.466972 -0.160358 0.648848 -0.251074 0.158760 0.149365 0.169713 0.163448 0.149633 0.263138 0.282947 0.264737 0.00000 -0.3853 -2.0807 -1.1260 2.3970 -84.3856 -73.6280 -91.9241 -4.3797 -4.0763 -3.6416 -1.0730 9.6845 -8.6115 -4.3797 -4.0763 -3.6416 -6.2727 3.4331 -0.9804 35.5317 -19.3270 -8.3762 0.1344 2.8645 -14.7236 -10.6528 -2480.7812 -1000.2569 -225.4411 6.7177 -15.5011 -12.4192 -51.8287 -1.4830 -5.2693 -658.9030 -480.5133 -289.9741 -23.4579 -33.1594 -5.4608 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON APULGAR 2022-09-05T00:00:00.000 0 Wavefunction aminocyclopyrachlor CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1084.7884855 RMSD=1.187e-09 Dipole=0.1286712,-0.8146928,0.4572459 Quadrupole=-0.6150622,7.0979336,-6.4828714,3.4379203,-3.0259471,2.5463445 PG=C01 [X(C8H8Cl1N3O2)] 0 -2.887165172 -0.4491855057 0.0639473069 0 -0.5065188562 2.8374200577 0.8265530996 0 -1.7244098134 2.3590562201 -1.0078035886 0 0.9838786021 0.5966573427 -0.0498345889 0 0.8805220432 -1.7778861177 0.0305655869 0 -1.1119814893 -2.921033827 0.1249654885 0 3.0219793462 -0.7011515306 -0.0479839558 0 3.8459334034 0.3729780112 0.6466428186 0 3.8194640481 0.3189177493 -0.8469215122 0 1.5451051843 -0.6193653248 -0.0229910558 0 -0.3514814584 0.643347053 -0.0397861391 0 -0.4578702271 -1.7384756439 0.0549964991 0 -1.1365736173 -0.4961385734 0.011138061 0 -0.9548819143 2.0228097199 -0.1462764509 0 3.3989009421 -1.7150254089 -0.0187324988 0 4.7370301269 0.0437257651 1.1675004192 0 3.2878911118 1.1673057867 1.1264101681 0 3.2446530184 1.0776688678 -1.3630174452 0 4.6916945663 -0.0482985992 -1.3742871606 0 -2.115813585 -2.9704150094 0.1285911006 0 -0.5649326969 -3.7655880364 0.1388196219 0 -0.8977851673 3.7116847256 0.6750590045 Gaussian 16 5-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(C8H8ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.5574999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;4;5;6;2;3;15;16;17;18;19;20;21;22/rA:22nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.8872,-.4492,.0639;-.5065,2.8374,.8266;-1.7244,2.3591,-1.0078;.9839,.5967,-.0498;.8805,-1.7779,.0306;-1.112,-2.921,.125;3.022,-.7012,-.048;3.8459,.373,.6466;3.8195,.3189,-.8469;1.5451,-.6194,-.023;-.3515,.6433,-.0398;-.4579,-1.7385,.055;-1.1366,-.4961,.0111;-.9549,2.0228,-.1463;3.3989,-1.715,-.0187;4.737,.0437,1.1675;3.2879,1.1673,1.1264;3.2447,1.0777,-1.363;4.6917,-.0483,-1.3743;-2.1158,-2.9704,.1286;-.5649,-3.7656,.1388;-.8978,3.7117,.6751; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/am #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum aminocyclopyrachlor CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 364 A 364 585 378 55 55 978.8297211904 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0193318223 0.000000 4.129264 0.000000 3.222867 2.253210 0.000000 4.011448 2.830257 3.370249 0.000000 3.995251 4.884519 4.997817 2.378151 0.000000 3.043852 5.832547 5.434849 4.098455 2.299080 0.000000 5.915573 5.073126 5.728380 2.416230 2.398201 4.695468 0.000000 6.808091 5.004966 6.140881 2.954060 3.714759 5.975247 1.521565 0.000000 6.811647 5.278020 5.909533 2.958552 3.715367 5.980051 1.521455 1.494777 0.000000 4.436388 4.108558 4.531068 1.339555 1.336679 3.518477 1.479348 2.593639 2.594599 0.000000 2.762984 2.364009 2.401176 1.336214 2.717564 3.648330 3.631526 4.261757 4.260693 2.278545 0.000000 2.750241 4.640742 4.418533 2.746357 1.339195 1.353219 3.632630 4.830218 4.831347 2.295735 2.386081 0.000000 1.752017 3.489195 3.088030 2.386260 2.389964 2.427690 4.164023 5.097510 5.095380 2.684725 1.384699 1.416320 0.000000 3.144626 1.345740 1.203106 2.408735 4.224366 4.953770 4.821312 5.137946 5.117473 3.639536 1.509420 3.799316 2.530394 0.000000 6.412785 6.057357 6.620024 3.343229 2.519646 4.671527 1.082066 2.236587 2.236000 2.153381 4.430320 3.857547 4.696499 5.739608 0.000000 7.719401 5.951116 7.200202 3.984192 4.414017 6.639851 2.230167 1.083399 2.230595 3.470640 5.264032 5.603650 6.010645 6.167710 2.508175 0.000000 6.470950 4.156530 5.576585 2.649088 3.958593 6.089030 2.222846 1.082841 2.212774 2.747839 3.857406 4.860270 4.856621 4.511401 3.103467 1.834155 0.000000 6.478172 4.686388 5.143901 2.658368 3.960478 6.097867 2.223308 2.212885 1.082805 2.750283 3.856392 4.863138 4.853897 4.473236 3.103230 3.114442 2.491416 0.000000 7.724529 6.339755 6.862657 3.989742 4.414762 6.647031 2.230078 2.230907 1.083397 3.471764 5.262404 5.605138 6.007385 6.138512 2.507354 2.543857 3.114779 1.833537 0.000000 2.637378 6.066954 5.463319 4.729052 3.226416 1.005052 5.619400 6.854858 6.855571 4.353474 4.024984 2.066850 2.663597 5.133771 5.657719 7.558164 6.878692 6.880878 7.559072 0.000000 4.049308 6.638984 6.338012 4.632882 2.460085 1.006343 4.721399 6.069708 6.072710 3.791723 4.417711 2.031668 3.321502 5.808519 4.465603 6.609074 6.336642 6.342365 6.613612 1.742882 0.000000 4.652304 0.969731 2.311912 3.710731 5.806301 6.658937 5.946467 5.800917 6.006641 5.021253 3.197522 5.502931 4.266566 1.878870 6.956439 6.741481 4.919092 5.315222 7.041277 6.814153 7.503862 0.000000 C8H8ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.5574999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;4;5;6;2;3;15;16;17;18;19;20;21;22/rA:22nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:2.9644,-.5514,-.0619;.6824,2.7893,-.8887;1.8823,2.3083,.9568;-.8746,.6091,.0237;-.8407,-1.7685,-.0141;1.1177,-2.971,-.0833;-2.9498,-.6284,.04;-3.7406,.4568,-.6757;-3.7186,.4286,.8187;-1.4711,-.5903,.0172;.4616,.6165,.0161;.4984,-1.7687,-.036;1.2131,-.5462,-.0126;1.1049,1.9794,.0995;-3.3562,-1.6312,.0279;-4.64,.1445,-1.1927;-3.1587,1.2257,-1.1681;-3.1228,1.1793,1.3226;-4.6023,.0965,1.3504;2.1197,-3.0497,-.0836;.5462,-3.7993,-.0835;1.0989,3.6543,-.7519; 0.8560951 0.4865580 0.3297423 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 364 RedAO= T EigKep= 1.03D-06 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 378 378 378 378 378 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1084.78848554078 -1084.78848554074 0.000000000041 -1084.78848554 2 1.081275335055e+03 -4.509891958378e+03 1.365017748415e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324327899 LenY= 11324184574 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2598 291.06 0.0026 0.000 54 56 0.69863 -1084.63194252 2 Singlet-A 4.3457 285.30 0.0960 0.000 53 57 -0.13511 55 56 0.68450 3 Singlet-A 5.0731 244.39 0.0011 0.000 54 57 0.69569 4 Singlet-A 5.2313 237.01 0.0069 0.000 50 56 -0.14572 51 56 0.31311 52 56 0.44795 53 56 -0.32092 54 60 0.13285 5 Singlet-A 5.3579 231.40 0.0244 0.000 51 56 0.16669 52 56 0.26860 53 56 0.56068 55 57 0.25674 6 Singlet-A 5.4788 226.30 0.1738 0.000 53 56 -0.24971 55 57 0.62917 7 Singlet-A 5.5790 222.24 0.0058 0.000 55 58 0.64052 55 59 -0.18792 55 60 0.12244 55 61 0.12371 8 Singlet-A 5.7391 216.03 0.0006 0.000 49 56 0.22372 51 56 0.51656 52 56 -0.38696 9 Singlet-A 5.8187 213.08 0.0065 0.000 53 57 0.12606 55 58 0.25924 55 59 0.53586 55 61 -0.28687 55 62 0.12864 10 Singlet-A 5.8399 212.31 0.0064 0.000 50 56 -0.11589 53 57 0.25648 55 60 0.61885 PT3005.600S Mon Sep 5 11:57:57 2022 -101.57520 -19.18846 -19.13453 -14.35667 -14.32495 -14.32249 -10.32762 -10.28669 -10.26066 -10.25521 -10.25440 -10.18913 -10.17967 -10.17928 -9.48956 -7.25431 -7.24425 -7.24404 -1.13221 -1.04404 -1.01879 -0.96045 -0.90330 -0.88085 -0.86789 -0.78500 -0.71745 -0.68604 -0.64427 -0.60694 -0.60421 -0.58609 -0.55512 -0.52367 -0.50495 -0.50248 -0.49081 -0.47765 -0.46977 -0.46614 -0.45409 -0.41974 -0.39050 -0.38846 -0.37340 -0.36884 -0.35424 -0.34008 -0.33299 -0.32346 -0.31065 -0.30517 -0.28407 -0.26774 -0.24864 -0.06580 -0.03358 -0.01085 -0.00404 0.00064 0.00406 0.01333 0.02632 0.02986 0.03359 0.04053 0.05409 0.06013 0.06568 0.06979 0.07663 0.08157 0.08344 0.09252 0.09998 0.10217 0.10469 0.10631 0.10902 0.12276 0.12522 0.12904 0.13551 0.14280 0.14874 0.15288 0.15953 0.16131 0.16557 0.17809 0.18333 0.18436 0.18576 0.18730 0.19250 0.19754 0.20371 0.20916 0.21250 0.21927 0.22512 0.22937 0.23576 0.23757 0.24030 0.24311 0.25067 0.25215 0.25412 0.25869 0.27366 0.28136 0.28416 0.28844 0.28965 0.29909 0.30313 0.30613 0.31135 0.31361 0.32007 0.32472 0.32674 0.32993 0.33657 0.34603 0.35000 0.35837 0.36276 0.37174 0.38260 0.38738 0.40308 0.42144 0.42867 0.44190 0.45569 0.46717 0.48125 0.48476 0.49339 0.49884 0.52955 0.53574 0.53967 0.54426 0.57264 0.57584 0.58449 0.59462 0.60055 0.60905 0.62873 0.63868 0.63984 0.65193 0.66373 0.67560 0.67841 0.68835 0.69634 0.69881 0.71821 0.72717 0.73200 0.74503 0.75313 0.77217 0.78867 0.79296 0.81991 0.82571 0.82793 0.83770 0.85973 0.86775 0.87675 0.87888 0.89561 0.89835 0.90525 0.93314 0.93759 0.95663 0.96242 0.96573 0.97483 0.98363 0.99957 1.02291 1.03691 1.06327 1.06910 1.09138 1.12185 1.13833 1.14464 1.16159 1.17259 1.18519 1.18701 1.19510 1.19970 1.22828 1.23460 1.24443 1.27401 1.30166 1.33176 1.34694 1.35713 1.36428 1.37044 1.39062 1.41694 1.43355 1.44959 1.47043 1.48064 1.50719 1.53401 1.53642 1.54759 1.56565 1.57898 1.58767 1.61083 1.61561 1.63153 1.65119 1.65362 1.67467 1.70180 1.70673 1.73330 1.75296 1.77666 1.78675 1.79668 1.80009 1.81163 1.82270 1.83917 1.85576 1.87664 1.91275 1.92024 1.94095 1.97466 1.98056 2.00453 2.03590 2.04312 2.05729 2.11331 2.12864 2.15795 2.17477 2.19326 2.21212 2.22242 2.23027 2.24124 2.26667 2.28740 2.31177 2.35321 2.36164 2.41527 2.43485 2.43856 2.45562 2.50555 2.51839 2.54351 2.55570 2.57363 2.58964 2.60270 2.61444 2.61780 2.67092 2.67895 2.70072 2.70840 2.74297 2.77236 2.77963 2.78406 2.79930 2.83490 2.85132 2.86235 2.88820 2.89230 2.91564 2.92494 2.93502 2.95131 2.97341 2.98117 3.00023 3.04090 3.05259 3.07672 3.10649 3.15726 3.17251 3.20734 3.26800 3.28901 3.31189 3.36327 3.40700 3.42646 3.46674 3.52698 3.57165 3.59042 3.62579 3.67602 3.69683 3.73936 3.80706 3.84861 3.86515 3.94582 3.97178 4.00611 4.04892 4.06245 4.17756 4.37609 4.38430 4.49229 4.55182 4.75880 4.85948 4.98245 5.05193 5.09636 5.14858 5.33831 5.39762 5.58161 5.83231 9.78941 23.63246 23.79768 23.85846 23.89661 23.90933 23.91231 24.01976 24.05648 25.82865 26.17436 26.69492 35.58799 35.67384 35.73591 49.85203 49.98846 215.78652 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O N N N C C C C C C C C H H H H H H H H 0.465371 -0.145527 -0.238847 0.072322 -0.104800 -0.410738 -0.382028 -0.332076 -0.317988 0.022126 -0.466972 -0.160358 0.648848 -0.251074 0.158760 0.149365 0.169713 0.163448 0.149633 0.263138 0.282947 0.264737 -0.00000 -0.3853 -2.0807 -1.1260 2.3970 -84.3856 -73.6280 -91.9241 -4.3797 -4.0763 -3.6416 -1.0730 9.6845 -8.6115 -4.3797 -4.0763 -3.6416 -6.2727 3.4331 -0.9804 35.5317 -19.3270 -8.3762 0.1344 2.8645 -14.7236 -10.6528 -2480.7812 -1000.2569 -225.4411 6.7177 -15.5011 -12.4192 -51.8287 -1.4830 -5.2693 -658.9030 -480.5133 -289.9741 -23.4579 -33.1594 -5.4608 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON APULGAR 2022-09-05T00:00:00.000 0 Electronic spectrum aminocyclopyrachlor CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1084.7884855 RMSD=1.258e-09 PG=C01 [X(C8H8Cl1N3O2)] 0 -2.887165172 -0.4491855057 0.0639473069 0 -0.5065188562 2.8374200577 0.8265530996 0 -1.7244098134 2.3590562201 -1.0078035886 0 0.9838786021 0.5966573427 -0.0498345889 0 0.8805220432 -1.7778861177 0.0305655869 0 -1.1119814893 -2.921033827 0.1249654885 0 3.0219793462 -0.7011515306 -0.0479839558 0 3.8459334034 0.3729780112 0.6466428186 0 3.8194640481 0.3189177493 -0.8469215122 0 1.5451051843 -0.6193653248 -0.0229910558 0 -0.3514814584 0.643347053 -0.0397861391 0 -0.4578702271 -1.7384756439 0.0549964991 0 -1.1365736173 -0.4961385734 0.011138061 0 -0.9548819143 2.0228097199 -0.1462764509 0 3.3989009421 -1.7150254089 -0.0187324988 0 4.7370301269 0.0437257651 1.1675004192 0 3.2878911118 1.1673057867 1.1264101681 0 3.2446530184 1.0776688678 -1.3630174452 0 4.6916945663 -0.0482985992 -1.3742871606 0 -2.115813585 -2.9704150094 0.1285911006 0 -0.5649326969 -3.7655880364 0.1388196219 0 -0.8977851673 3.7116847256 0.6750590045 Gaussian 16 5-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(C8H8ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.5574999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;4;5;6;2;3;15;16;17;18;19;20;21;22/rA:22nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.8872,-.4492,.0639;-.5065,2.8374,.8266;-1.7244,2.3591,-1.0078;.9839,.5967,-.0498;.8805,-1.7779,.0306;-1.112,-2.921,.125;3.022,-.7012,-.048;3.8459,.373,.6466;3.8195,.3189,-.8469;1.5451,-.6194,-.023;-.3515,.6433,-.0398;-.4579,-1.7385,.055;-1.1366,-.4961,.0111;-.9549,2.0228,-.1463;3.3989,-1.715,-.0187;4.737,.0437,1.1675;3.2879,1.1673,1.1264;3.2447,1.0777,-1.363;4.6917,-.0483,-1.3743;-2.1158,-2.9704,.1286;-.5649,-3.7656,.1388;-.8978,3.7117,.6751; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/am #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point aminocyclopyrachlor CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 710 A 626 A 626 917 710 55 55 978.8297211904 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0193318223 0.000000 4.129264 0.000000 3.222867 2.253210 0.000000 4.011448 2.830257 3.370249 0.000000 3.995251 4.884519 4.997817 2.378151 0.000000 3.043852 5.832547 5.434849 4.098455 2.299080 0.000000 5.915573 5.073126 5.728380 2.416230 2.398201 4.695468 0.000000 6.808091 5.004966 6.140881 2.954060 3.714759 5.975247 1.521565 0.000000 6.811647 5.278020 5.909533 2.958552 3.715367 5.980051 1.521455 1.494777 0.000000 4.436388 4.108558 4.531068 1.339555 1.336679 3.518477 1.479348 2.593639 2.594599 0.000000 2.762984 2.364009 2.401176 1.336214 2.717564 3.648330 3.631526 4.261757 4.260693 2.278545 0.000000 2.750241 4.640742 4.418533 2.746357 1.339195 1.353219 3.632630 4.830218 4.831347 2.295735 2.386081 0.000000 1.752017 3.489195 3.088030 2.386260 2.389964 2.427690 4.164023 5.097510 5.095380 2.684725 1.384699 1.416320 0.000000 3.144626 1.345740 1.203106 2.408735 4.224366 4.953770 4.821312 5.137946 5.117473 3.639536 1.509420 3.799316 2.530394 0.000000 6.412785 6.057357 6.620024 3.343229 2.519646 4.671527 1.082066 2.236587 2.236000 2.153381 4.430320 3.857547 4.696499 5.739608 0.000000 7.719401 5.951116 7.200202 3.984192 4.414017 6.639851 2.230167 1.083399 2.230595 3.470640 5.264032 5.603650 6.010645 6.167710 2.508175 0.000000 6.470950 4.156530 5.576585 2.649088 3.958593 6.089030 2.222846 1.082841 2.212774 2.747839 3.857406 4.860270 4.856621 4.511401 3.103467 1.834155 0.000000 6.478172 4.686388 5.143901 2.658368 3.960478 6.097867 2.223308 2.212885 1.082805 2.750283 3.856392 4.863138 4.853897 4.473236 3.103230 3.114442 2.491416 0.000000 7.724529 6.339755 6.862657 3.989742 4.414762 6.647031 2.230078 2.230907 1.083397 3.471764 5.262404 5.605138 6.007385 6.138512 2.507354 2.543857 3.114779 1.833537 0.000000 2.637378 6.066954 5.463319 4.729052 3.226416 1.005052 5.619400 6.854858 6.855571 4.353474 4.024984 2.066850 2.663597 5.133771 5.657719 7.558164 6.878692 6.880878 7.559072 0.000000 4.049308 6.638984 6.338012 4.632882 2.460085 1.006343 4.721399 6.069708 6.072710 3.791723 4.417711 2.031668 3.321502 5.808519 4.465603 6.609074 6.336642 6.342365 6.613612 1.742882 0.000000 4.652304 0.969731 2.311912 3.710731 5.806301 6.658937 5.946467 5.800917 6.006641 5.021253 3.197522 5.502931 4.266566 1.878870 6.956439 6.741481 4.919092 5.315222 7.041277 6.814153 7.503862 0.000000 C8H8ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.5574999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;1;4;5;6;2;3;15;16;17;18;19;20;21;22/rA:22nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:2.9644,-.5514,-.0619;.6824,2.7893,-.8887;1.8823,2.3083,.9568;-.8746,.6091,.0237;-.8407,-1.7685,-.0141;1.1177,-2.971,-.0833;-2.9498,-.6284,.04;-3.7406,.4568,-.6757;-3.7186,.4286,.8187;-1.4711,-.5903,.0172;.4616,.6165,.0161;.4984,-1.7687,-.036;1.2131,-.5462,-.0126;1.1049,1.9794,.0995;-3.3562,-1.6312,.0279;-4.64,.1445,-1.1927;-3.1587,1.2257,-1.1681;-3.1228,1.1793,1.3226;-4.6023,.0965,1.3504;2.1197,-3.0497,-.0836;.5462,-3.7993,-.0835;1.0989,3.6543,-.7519; 0.8560951 0.4865580 0.3297423 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 626 RedAO= T EigKep= 3.19D-06 NBF= 626 NBsUse= 625 1.00D-06 EigRej= 7.38D-07 NBFU= 625 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 704 704 704 704 704 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1084.79130668924 -1084.83849192826 -0.047185239018 -1084.83833271618 0.000159212080 -1084.83884518025 -0.000512464069 -1084.83887928870 -0.000034108451 -1084.83888361098 -0.000004322276 -1084.83888454444 -0.000000933460 -1084.83888458054 -0.000000036097 -1084.83888458683 -0.000000006290 -1084.83888458758 -0.000000000759 -1084.83888458790 -0.000000000317 -1084.83888458775 0.000000000156 -1084.83888459 12 1.081045873286e+03 -4.509998116239e+03 1.365302968997e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323600507 LenY= 11323095697 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3220S Mon Sep 5 12:04:40 2022 -101.57219 -19.18767 -19.13224 -14.35491 -14.32283 -14.32046 -10.32395 -10.28352 -10.25817 -10.25208 -10.25141 -10.18777 -10.17874 -10.17840 -9.48664 -7.25067 -7.24174 -7.24152 -1.12775 -1.03973 -1.01468 -0.95721 -0.89929 -0.87736 -0.86599 -0.78180 -0.71439 -0.68348 -0.64131 -0.60669 -0.60181 -0.58322 -0.55276 -0.52108 -0.50350 -0.50048 -0.48875 -0.47502 -0.46813 -0.46455 -0.45250 -0.41845 -0.38964 -0.38742 -0.37230 -0.36844 -0.35276 -0.33868 -0.33201 -0.32247 -0.30998 -0.30429 -0.28357 -0.26659 -0.24744 -0.06496 -0.03293 -0.01085 -0.00420 0.00054 0.00423 0.01189 0.02540 0.02885 0.03169 0.03932 0.05290 0.05856 0.06401 0.06752 0.07618 0.08025 0.08104 0.09012 0.09832 0.10093 0.10290 0.10465 0.10567 0.12056 0.12340 0.12604 0.13268 0.13905 0.14246 0.15096 0.15382 0.15869 0.16241 0.17125 0.17714 0.17896 0.18103 0.18356 0.18901 0.19437 0.19882 0.20493 0.20810 0.21335 0.21792 0.22089 0.22363 0.22878 0.23252 0.23626 0.24214 0.24460 0.24858 0.25081 0.26104 0.26704 0.27012 0.27448 0.27852 0.28175 0.29032 0.29452 0.29671 0.30414 0.30457 0.30516 0.31395 0.31584 0.31673 0.32479 0.32906 0.33809 0.34023 0.34776 0.34914 0.35615 0.37346 0.37792 0.38506 0.38681 0.39251 0.39446 0.40534 0.41660 0.42048 0.42334 0.43640 0.43654 0.44595 0.46531 0.47021 0.47948 0.48698 0.49826 0.50474 0.50985 0.52074 0.52421 0.52817 0.53169 0.53636 0.54430 0.55145 0.55325 0.56095 0.56695 0.57211 0.58280 0.58746 0.59717 0.59899 0.60672 0.60932 0.61742 0.62293 0.63070 0.63219 0.63689 0.65090 0.65445 0.65791 0.66626 0.67227 0.67612 0.68631 0.69155 0.69493 0.70435 0.70464 0.70700 0.71139 0.72000 0.72789 0.73062 0.73786 0.74575 0.75773 0.76105 0.76571 0.78179 0.78632 0.80652 0.82733 0.83628 0.84550 0.85031 0.85768 0.86921 0.87435 0.88221 0.89224 0.91962 0.92704 0.92874 0.93278 0.94071 0.95094 0.96761 0.97461 0.98197 0.98746 0.99446 1.01064 1.02391 1.03268 1.04232 1.05326 1.05543 1.06660 1.06725 1.07502 1.09123 1.09196 1.10134 1.10965 1.12200 1.12468 1.12617 1.13271 1.14038 1.14775 1.16625 1.17698 1.18048 1.18542 1.18836 1.19896 1.20938 1.21554 1.22269 1.24013 1.24203 1.24876 1.26445 1.26833 1.27183 1.27333 1.28115 1.28471 1.28663 1.30999 1.31261 1.32762 1.33585 1.34376 1.34873 1.37704 1.38293 1.38645 1.39152 1.40271 1.40869 1.41296 1.41664 1.42034 1.43564 1.44610 1.45270 1.46014 1.46196 1.48357 1.49316 1.50479 1.51240 1.51479 1.53348 1.54730 1.54944 1.55279 1.56850 1.57321 1.59447 1.60609 1.61958 1.64254 1.65405 1.65823 1.69265 1.70308 1.72212 1.73752 1.74426 1.76999 1.77825 1.78273 1.79063 1.81897 1.82575 1.84312 1.84487 1.85983 1.87544 1.89331 1.90625 1.93141 1.94325 1.96125 1.97677 1.98383 2.01056 2.04128 2.04529 2.06948 2.09321 2.10134 2.11638 2.12780 2.14076 2.15496 2.16668 2.19268 2.19696 2.20472 2.21517 2.22778 2.22929 2.24626 2.25407 2.26190 2.26768 2.28306 2.29021 2.29641 2.31260 2.34551 2.36478 2.37248 2.38574 2.40780 2.41966 2.44984 2.50896 2.51259 2.52218 2.55670 2.59955 2.61360 2.63669 2.64166 2.65072 2.67989 2.68321 2.74226 2.77948 2.78800 2.79604 2.82879 2.83836 2.84841 2.85470 2.86911 2.87168 2.88772 2.89623 2.90821 2.91189 2.91855 2.93496 2.96145 2.97127 2.97804 2.99179 2.99411 3.01062 3.01550 3.02628 3.04249 3.05840 3.06159 3.08064 3.08729 3.10637 3.12832 3.13316 3.14146 3.15064 3.16037 3.17439 3.19533 3.24315 3.26714 3.27258 3.29002 3.31063 3.31591 3.33617 3.35431 3.37219 3.38651 3.39301 3.41542 3.41862 3.43135 3.44246 3.45614 3.46204 3.48551 3.49516 3.49775 3.50585 3.51441 3.52155 3.53106 3.55621 3.58638 3.59075 3.60349 3.61987 3.65326 3.68368 3.69843 3.70291 3.73858 3.74987 3.75391 3.77658 3.78317 3.82791 3.85624 3.87365 3.89230 3.89934 3.91466 3.94053 3.94298 3.95933 3.97561 3.99481 4.00530 4.03318 4.03813 4.06059 4.07134 4.10243 4.10929 4.13173 4.13906 4.16133 4.19263 4.19450 4.21406 4.22028 4.23169 4.25518 4.27847 4.29718 4.31256 4.32547 4.33010 4.34465 4.36867 4.39594 4.40346 4.43147 4.44286 4.46819 4.48019 4.49914 4.51217 4.53162 4.54334 4.55106 4.56042 4.58094 4.59886 4.60515 4.64878 4.67847 4.68663 4.73126 4.75227 4.80231 4.81830 4.89146 4.89341 4.90421 4.92703 4.94612 5.00946 5.04726 5.07597 5.09654 5.12160 5.13460 5.14236 5.16855 5.17535 5.20451 5.23603 5.26264 5.27569 5.31885 5.33087 5.34020 5.39279 5.41284 5.42186 5.42441 5.46568 5.49619 5.52671 5.56458 5.61586 5.64632 5.65911 5.68887 5.73274 5.74201 5.74931 5.77314 5.80704 5.84661 5.88879 5.99337 6.01180 6.03601 6.17047 6.25394 6.32227 6.34544 6.36372 6.51772 6.87096 6.91991 6.99309 7.06089 7.13757 7.15560 7.17171 7.19180 7.26890 7.29541 7.30778 7.31534 7.32635 7.37240 7.38896 7.43970 7.46373 7.49154 7.50805 7.53571 7.59983 7.60803 7.64296 7.64917 7.67579 7.71053 7.80134 7.87066 7.89494 7.89831 7.95183 7.97632 8.01810 8.08338 8.14279 8.15617 8.21110 8.35569 8.39014 8.39957 8.50399 8.56907 8.69827 8.94286 10.10735 10.21267 10.37853 10.43343 10.47300 10.50019 10.54760 10.70705 10.73334 10.74306 10.97080 11.12238 11.20818 11.22897 11.36685 11.72312 14.35597 14.37862 14.39229 14.45003 14.46871 14.68183 14.72225 14.86545 15.02821 15.22168 24.38046 24.49613 24.66454 24.69136 25.04440 25.16560 25.21409 25.50433 26.13019 27.05124 28.45918 36.11600 36.30731 36.36154 50.17102 50.47847 216.12841 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O N N N C C C C C C C C H H H H H H H H -0.361495 -0.508424 -0.707971 -1.009404 -1.074726 -0.852759 0.141311 -0.302933 -0.298725 0.489170 0.477536 0.691500 0.871080 0.967614 0.131327 0.148248 0.174152 0.168617 0.147865 0.238352 0.225177 0.244488 -0.00000 -0.4626 -2.0612 -1.1383 2.3997 -84.3255 -73.5749 -91.3830 -4.3554 -3.9272 -3.7016 -1.2311 9.5196 -8.2885 -4.3554 -3.9272 -3.7016 -5.8021 2.4989 -1.0874 34.5768 -18.1789 -7.8949 0.5970 2.9247 -14.8483 -10.3896 -2482.7435 -1002.6738 -223.9176 7.0228 -14.2560 -13.5226 -51.9227 -1.2774 -5.4503 -658.5374 -479.0318 -287.7673 -22.7353 -32.3005 -4.9583 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON APULGAR 2022-09-05T00:00:00.000 0 Single Point aminocyclopyrachlor CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1084.8388846 RMSD=4.993e-09 Dipole=0.1593097,-0.8078381,0.4619204 Quadrupole=-0.7330761,6.9779607,-6.2448847,3.4218205,-2.9126579,2.5941812 PG=C01 [X(C8H8Cl1N3O2)] 0 -2.887165172 -0.4491855057 0.0639473069 0 -0.5065188562 2.8374200577 0.8265530996 0 -1.7244098134 2.3590562201 -1.0078035886 0 0.9838786021 0.5966573427 -0.0498345889 0 0.8805220432 -1.7778861177 0.0305655869 0 -1.1119814893 -2.921033827 0.1249654885 0 3.0219793462 -0.7011515306 -0.0479839558 0 3.8459334034 0.3729780112 0.6466428186 0 3.8194640481 0.3189177493 -0.8469215122 0 1.5451051843 -0.6193653248 -0.0229910558 0 -0.3514814584 0.643347053 -0.0397861391 0 -0.4578702271 -1.7384756439 0.0549964991 0 -1.1365736173 -0.4961385734 0.011138061 0 -0.9548819143 2.0228097199 -0.1462764509 0 3.3989009421 -1.7150254089 -0.0187324988 0 4.7370301269 0.0437257651 1.1675004192 0 3.2878911118 1.1673057867 1.1264101681 0 3.2446530184 1.0776688678 -1.3630174452 0 4.6916945663 -0.0482985992 -1.3742871606 0 -2.115813585 -2.9704150094 0.1285911006 0 -0.5649326969 -3.7655880364 0.1388196219 0 -0.8977851673 3.7116847256 0.6750590045